Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization aminocyclopyrachlor CONF2 water 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 scrf=(smd,Solvent=Water) 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:-2.7738,-.705,-.0862;-.6428,3.1208,-.4286;-2.4373,2.1471,.4762;.8269,.9955,.0359;1.1075,-1.3421,.0049;-.6626,-2.7822,-.0698;3.0303,.0923,.0659;3.9308,-.8615,-.6765;3.904,-.8871,.8067;1.5704,-.1005,.0351;-.4977,.8307,.0149;-.2062,-1.5323,-.0275;-1.0802,-.4135,-.0144;-1.3114,2.0892,.0525;3.3345,1.1302,.0884;4.7906,-.4304,-1.172;3.459,-1.6751,-1.2112;3.4127,-1.7181,1.2951;4.7453,-.4748,1.3476;-1.6438,-2.9952,-.0922;-.0085,-3.5461,-.0728;-1.1955,3.9168,-.3829; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4110804/Gau-35216.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4110804/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/amino #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF2 water 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 1.7201 1.3202 0.9701 1.2044 1.3244 1.3349 1.3255 1.3278 1.3312 1.0043 1.0057 1.5073 1.5071 1.4729 1.0818 1.4837 1.0819 1.0819 1.0819 1.0818 1.3741 1.4991 1.4198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 109.5987 117.0592 118.6995 122.3269 119.36 118.3116 119.9391 116.6992 119.9893 116.7572 113.8757 116.6334 117.305 118.6227 118.2409 114.8287 117.2483 116.6779 118.2159 118.628 114.8433 125.3905 116.626 117.9832 122.1906 115.7597 122.0392 118.3198 119.7329 121.9472 124.8748 118.174 116.9211 124.3376 111.834 123.8279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.1688 -179.5761 0.5467 -179.6728 -0.3776 178.4651 -0.003 -179.7809 179.4114 -0.6888 179.7518 -0.1457 0.2128 -179.6848 141.5397 -0.4175 -2.7996 -144.7567 0.3348 -141.6315 144.8563 2.8899 -145.1458 34.6517 145.6104 -34.5922 0.1342 179.9317 -146.7859 -0.0574 -0.053 146.6755 -178.2327 -0.2694 2.9969 -179.0398 25.4471 -154.2993 -155.7083 24.5453 178.9182 0.8136 -1.1857 -179.2902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 585 378 984.5632839071 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= 4.57D-06 NBF= 364 NBsUse= 363 1.00D-06 EigRej= 9.39D-07 NBFU= 363 Berny optimization. local minimum Step number 11 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.01047 0.01895 0.02054 0.02127 0.02161 0.02214 0.02306 0.02596 0.02612 0.02636 0.02721 0.02758 0.02968 0.03238 0.03244 0.03598 0.03977 0.07262 0.10283 0.10577 0.10891 0.15662 0.15945 0.16014 0.16184 0.16525 0.17252 0.23042 0.23666 0.24704 0.24996 0.25037 0.25166 0.26107 0.26525 0.27109 0.27935 0.29701 0.32240 0.32868 0.34009 0.35757 0.35767 0.35771 0.35778 0.35797 0.36010 0.42950 0.46763 0.47040 0.51484 0.53105 0.54379 0.55935 0.57961 0.59182 0.59986 0.62991 0.97811 -7.04312477e-08 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 3.31323 2.52516 1.84018 2.29040 2.53708 2.53962 2.52439 2.53497 2.53832 1.90434 1.90728 2.87516 2.87505 2.79315 2.04425 2.82427 2.04718 2.04656 2.04659 2.04720 2.60423 2.84726 2.68595 1.90702 2.02880 2.07474 2.12977 2.07826 2.07515 2.10219 2.03409 2.10184 2.03427 1.98210 2.03158 2.03576 2.07132 2.05754 2.01585 2.03536 2.03188 2.05743 2.07144 2.01588 2.18743 2.02785 2.06790 2.14456 2.01250 2.12560 2.06157 2.08461 2.13700 2.14347 2.09328 2.04600 2.17123 1.95604 2.15566 0.02064 -3.09678 0.01799 -3.12718 -0.01638 3.09054 -0.00238 -3.14032 3.12669 -0.01480 3.14020 -0.00150 0.00026 -3.14144 2.46245 -0.01388 -0.05599 -2.53232 0.01440 -2.46183 2.53257 0.05634 -2.53245 0.60583 2.53854 -0.60637 0.00314 3.14142 -2.57713 -0.00034 -0.00042 2.57637 -3.10893 0.00048 0.06954 -3.10424 0.99307 -2.12461 -2.18278 0.98273 3.12598 0.01560 -0.01551 -3.12589 0.00000 -0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00013 0.00001 0.00007 0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00005 -0.00003 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00008 -0.00005 0.00006 -0.00004 0.00001 0.00003 -0.00003 0.00004 -0.00004 0.00001 0.00002 0.00004 -0.00000 -0.00004 -0.00000 -0.00000 0.00001 0.00003 0.00010 -0.00013 -0.00003 0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00004 -0.00033 -0.00044 0.00016 0.00011 0.00001 -0.00011 -0.00017 -0.00013 0.00011 0.00001 0.00015 0.00025 -0.00018 -0.00008 0.00008 0.00010 0.00006 0.00007 -0.00004 -0.00001 -0.00011 -0.00008 -0.00022 -0.00027 -0.00019 -0.00024 -0.00016 -0.00020 0.00002 0.00000 -0.00003 -0.00004 -0.00001 -0.00015 0.00011 -0.00003 0.00069 0.00059 0.00058 0.00047 -0.00000 0.00014 -0.00010 0.00004 0.00001 0.00001 -0.00000 -0.00005 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 -0.00000 -0.00004 -0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00006 0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00008 0.00001 0.00004 -0.00003 -0.00002 -0.00004 -0.00000 0.00005 -0.00005 -0.00004 -0.00001 -0.00002 0.00006 0.00000 0.00001 -0.00001 -0.00003 -0.00003 0.00006 -0.00000 -0.00005 0.00006 -0.00003 -0.00003 0.00006 -0.00004 0.00006 -0.00003 0.00014 0.00034 0.00001 0.00007 -0.00015 -0.00011 0.00007 0.00002 -0.00005 -0.00002 0.00041 0.00037 -0.00026 -0.00029 0.00015 0.00012 0.00003 0.00001 0.00004 0.00004 -0.00001 -0.00001 -0.00038 -0.00032 -0.00033 -0.00028 -0.00027 -0.00022 -0.00007 0.00003 -0.00004 0.00006 0.00018 0.00020 0.00014 0.00016 -0.00016 0.00004 -0.00012 0.00008 -0.00009 -0.00011 -0.00006 -0.00008 0.00001 -0.00011 0.00000 0.00002 -0.00000 -0.00005 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 0.00001 -0.00005 -0.00001 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00012 -0.00009 0.00003 -0.00002 0.00001 -0.00002 -0.00005 0.00006 0.00000 0.00009 -0.00013 0.00006 -0.00000 -0.00003 0.00001 -0.00007 0.00004 0.00002 -0.00004 -0.00002 0.00003 -0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00007 -0.00007 -0.00003 -0.00003 0.00006 -0.00001 -0.00003 0.00004 -0.00003 0.00010 -0.00007 -0.00019 -0.00010 0.00017 0.00018 -0.00014 -0.00022 -0.00010 -0.00011 0.00006 -0.00000 0.00055 0.00062 -0.00043 -0.00037 0.00023 0.00022 0.00009 0.00008 -0.00000 0.00003 -0.00012 -0.00009 -0.00060 -0.00059 -0.00053 -0.00052 -0.00043 -0.00042 -0.00005 0.00003 -0.00007 0.00001 0.00018 0.00005 0.00026 0.00013 0.00053 0.00062 0.00046 0.00055 -0.00010 0.00003 -0.00016 -0.00004 3.31324 2.52504 1.84018 2.29042 2.53707 2.53957 2.52437 2.53495 2.53832 1.90433 1.90726 2.87511 2.87507 2.79310 2.04424 2.82421 2.04717 2.04654 2.04659 2.04719 2.60420 2.84714 2.68586 1.90705 2.02878 2.07475 2.12975 2.07822 2.07521 2.10219 2.03417 2.10172 2.03433 1.98210 2.03155 2.03578 2.07125 2.05758 2.01587 2.03532 2.03186 2.05746 2.07142 2.01591 2.18743 2.02786 2.06789 2.14456 2.01257 2.12552 2.06154 2.08459 2.13706 2.14345 2.09325 2.04603 2.17119 1.95614 2.15559 0.02045 -3.09688 0.01816 -3.12700 -0.01652 3.09032 -0.00249 -3.14043 3.12675 -0.01481 3.14075 -0.00088 -0.00018 3.14138 2.46268 -0.01367 -0.05590 -2.53224 0.01440 -2.46180 2.53245 0.05625 -2.53304 0.60524 2.53801 -0.60689 0.00271 3.14099 -2.57718 -0.00031 -0.00049 2.57638 -3.10876 0.00053 0.06979 -3.10411 0.99360 -2.12399 -2.18232 0.98328 3.12588 0.01562 -0.01567 -3.12593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.001601 0.000502 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.452476e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 1.7533 1.3363 0.9738 1.212 1.3426 1.3439 1.3359 1.3414 1.3432 1.0077 1.0093 1.5215 1.5214 1.4781 1.0818 1.4945 1.0833 1.083 1.083 1.0833 1.3781 1.5067 1.4213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 109.2639 116.2414 118.8741 122.0268 119.0757 118.8975 120.4466 116.5446 120.4268 116.5551 113.5662 116.401 116.6407 118.6778 117.8884 115.4999 116.6173 116.4181 117.8821 118.6848 115.5016 125.3308 116.1871 118.4818 122.874 115.3076 121.7877 118.1192 119.4395 122.4413 122.8116 119.9359 117.2269 124.402 112.0726 123.51 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.1827 -177.4325 1.0308 -179.1741 -0.9385 177.075 -0.1366 -179.9273 179.1461 -0.8482 179.92 -0.0858 0.0147 180.0089 141.088 -0.7954 -3.2078 -145.0912 0.825 -141.0525 145.1054 3.2279 -145.0985 34.7113 145.4476 -34.7426 0.1802 179.99 -147.6587 -0.0193 -0.0242 147.6153 -178.1286 0.0274 3.9841 -177.8598 56.8986 -121.731 -125.0641 56.3062 179.1053 0.8936 -0.8888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0190056346 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-2.7738,-.705,-.0862;-.6428,3.1208,-.4286;-2.4373,2.1471,.4762;.8269,.9955,.0359;1.1075,-1.3421,.0049;-.6626,-2.7821,-.0697;3.0303,.0923,.0659;3.9308,-.8615,-.6766;3.904,-.8871,.8067;1.5704,-.1005,.0351;-.4977,.8307,.0149;-.2062,-1.5323,-.0275;-1.0802,-.4135,-.0144;-1.3114,2.0892,.0525;3.3345,1.1302,.0884;4.7906,-.4304,-1.172;3.459,-1.6751,-1.2112;3.4127,-1.7181,1.2951;4.7453,-.4748,1.3475;-1.6438,-2.9952,-.0922;-.0085,-3.546,-.0728;-1.1955,3.9168,-.3829; 0.000000 4.392695 0.000000 2.926481 2.233209 0.000000 3.983936 2.625387 3.489297 0.000000 3.934374 4.813480 4.996314 2.354618 0.000000 2.961795 5.913909 5.267410 4.062034 2.283081 0.000000 5.860606 4.786210 5.855378 2.381525 2.399648 4.681668 0.000000 6.732430 6.069434 7.136807 3.686516 2.943886 5.015630 1.507282 0.000000 6.739707 6.185631 7.037588 3.688730 2.944491 5.021235 1.507081 1.483722 0.000000 4.387800 3.935723 4.616089 1.324371 1.325497 3.491228 1.472858 2.580143 2.580620 0.000000 2.747667 2.337171 2.389171 1.334906 2.701481 3.617607 3.604748 4.790933 4.790835 2.268131 0.000000 2.698247 4.690729 4.332407 2.731472 1.327833 1.331236 3.622560 4.241034 4.243337 2.282648 2.381279 0.000000 1.720077 3.585251 2.939251 2.371599 2.376740 2.405859 4.142234 5.074377 5.073490 2.669469 1.374092 1.419777 0.000000 3.156785 1.320191 1.204390 2.401813 4.198501 4.915848 4.778916 6.059619 6.052031 3.619357 1.499109 3.787184 2.514164 0.000000 6.380487 4.477582 5.873572 2.511816 3.328500 5.595374 1.081803 2.215278 2.215763 2.151611 3.844569 4.431603 4.677928 4.744021 0.000000 7.646941 6.533461 7.848821 4.382197 3.972607 6.040116 2.214603 1.081904 2.215830 3.454820 5.564639 5.243321 5.983871 6.714385 2.478789 0.000000 6.407400 6.359077 7.226576 3.951622 2.668182 4.417657 2.222289 1.081911 2.211585 2.756721 4.841216 3.854241 4.860864 6.206726 3.094224 1.823203 0.000000 6.419357 6.544718 7.059295 3.954218 2.668322 4.427555 2.221435 2.211280 1.081878 2.756538 4.840099 3.857560 4.858317 6.193289 3.094354 3.105371 2.507167 0.000000 7.658124 6.716778 7.695753 4.385968 3.973487 6.047981 2.214881 2.215835 1.081838 3.455841 5.565027 5.246625 5.982932 6.703400 2.480317 2.520329 3.105288 1.823268 0.000000 2.553779 6.206485 5.234100 4.695289 3.211172 1.004321 5.603951 5.997538 6.002467 4.327418 3.995280 2.052013 2.643644 5.097212 6.467973 7.010396 5.388232 5.396658 7.017542 0.000000 3.964697 6.706427 6.213926 4.618999 2.471586 1.005670 4.742460 4.805179 4.811547 3.791654 4.404877 2.023946 3.311350 5.785226 5.750561 5.826402 4.101202 4.113074 5.835126 1.725707 0.000000 4.892900 0.970135 2.326358 3.577615 5.754193 6.727410 5.717101 7.014076 7.106094 4.895231 3.188908 5.549554 4.347437 1.882360 5.339302 7.440090 7.322547 7.470146 7.587748 6.932581 7.563022 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:2.5577,1.4625,-.0689;1.5901,-2.8079,-.4204;3.0327,-1.3697,.4948;-.4207,-1.1816,.0319;-1.3468,.9829,-.0038;-.0523,2.8625,-.0687;-2.7892,-.9341,.0464;-3.9167,-.2714,-.703;-3.9078,-.2403,.7803;-1.4422,-.3388,.0249;.8043,-.6512,.0193;-.1393,1.5347,-.0279;1.0138,.7066,-.0078;1.9387,-1.6302,.0637;-2.7897,-2.0157,.0682;-4.6174,-.9264,-1.2035;-3.689,.6424,-1.2356;-3.6732,.695,1.2709;-4.603,-.8727,1.3162;.8296,3.3427,-.085;-.8947,3.4117,-.0769;2.3439,-3.4165,-.3701; 0.9506731 0.4571735 0.3191847 -101.57211 -19.18439 -19.13367 -14.34209 -14.31831 -14.31761 -10.32828 -10.27927 -10.25450 -10.25124 -10.24740 -10.18178 -10.17214 -10.17184 -9.48733 -7.25195 -7.24220 -7.24155 -1.13694 -1.04661 -1.02120 -0.95823 -0.90823 -0.88063 -0.86662 -0.78649 -0.71569 -0.67886 -0.64768 -0.60708 -0.60232 -0.57197 -0.55286 -0.52550 -0.50980 -0.49370 -0.48846 -0.47997 -0.47175 -0.47031 -0.45616 -0.41779 -0.38897 -0.38447 -0.37261 -0.36366 -0.35577 -0.34175 -0.33085 -0.32092 -0.31109 -0.30348 -0.28042 -0.26598 -0.24436 -0.07698 -0.02434 -0.00000 0.00640 0.01559 0.02250 0.02367 0.02879 0.03288 0.04405 0.04937 0.05387 0.06515 0.06902 0.07501 0.08034 0.08480 0.08768 0.09143 0.10357 0.10749 0.11079 0.11438 0.11690 0.12691 0.13090 0.13604 0.14261 0.15205 0.15539 0.15861 0.16352 0.17187 0.17457 0.18276 0.18497 0.19163 0.19715 0.20178 0.20553 0.20839 0.21032 0.21393 0.21880 0.22343 0.22411 0.22791 0.23895 0.24558 0.24841 0.25063 0.25461 0.25908 0.26160 0.26991 0.27618 0.27867 0.27935 0.28681 0.29105 0.29512 0.30033 0.30661 0.30879 0.31559 0.32431 0.32738 0.33391 0.33642 0.34503 0.35280 0.35967 0.36107 0.36711 0.37958 0.39596 0.41980 0.42222 0.43158 0.44252 0.46172 0.46631 0.47666 0.48904 0.50558 0.50823 0.53658 0.54773 0.55671 0.56686 0.57679 0.58195 0.60263 0.61857 0.62052 0.63411 0.63633 0.63899 0.64672 0.66214 0.68016 0.68070 0.68809 0.69496 0.70251 0.71068 0.71723 0.73294 0.74525 0.75305 0.77725 0.77952 0.79056 0.80216 0.82760 0.83365 0.84151 0.84800 0.85323 0.86866 0.87660 0.88638 0.89782 0.90651 0.91693 0.93164 0.94329 0.95692 0.96573 0.97161 0.97282 0.98491 1.00354 1.01289 1.04017 1.05847 1.07991 1.09924 1.10991 1.13115 1.14445 1.15723 1.16892 1.17206 1.18502 1.18689 1.19291 1.22444 1.23764 1.24277 1.28842 1.29427 1.33186 1.34674 1.36663 1.37363 1.37573 1.39593 1.42551 1.45360 1.45779 1.48448 1.50637 1.53515 1.54340 1.55090 1.57435 1.57954 1.58962 1.60067 1.61324 1.61605 1.62258 1.64994 1.66870 1.69983 1.71511 1.71859 1.73416 1.76865 1.78336 1.78969 1.82034 1.82551 1.83686 1.84630 1.84956 1.86509 1.87784 1.90588 1.93344 1.95672 1.97686 2.00773 2.02225 2.03166 2.05404 2.07437 2.10312 2.15999 2.17094 2.18333 2.19448 2.24150 2.24687 2.25728 2.26333 2.27166 2.30737 2.31702 2.34571 2.36869 2.43693 2.44679 2.46132 2.48402 2.53490 2.54552 2.55326 2.57330 2.58761 2.60596 2.61565 2.63149 2.64674 2.66814 2.67516 2.70582 2.72718 2.75577 2.78432 2.78676 2.79804 2.81379 2.83856 2.86423 2.87343 2.90842 2.91413 2.92277 2.94879 2.95452 2.96663 2.98169 2.99191 3.04344 3.04977 3.07002 3.07595 3.12449 3.18451 3.20314 3.22649 3.28367 3.30704 3.33687 3.37109 3.43087 3.45841 3.50488 3.54820 3.57472 3.60863 3.66002 3.69222 3.69495 3.75030 3.83561 3.86493 3.87636 3.96101 3.97158 4.01112 4.04853 4.08190 4.24685 4.39574 4.40416 4.49493 4.57464 4.77490 4.89504 4.97124 5.03412 5.11582 5.15946 5.36229 5.41212 5.64836 5.85149 9.79614 23.65364 23.81884 23.88878 23.92242 23.94038 23.94715 24.04430 24.07097 25.83012 26.21470 26.71853 35.61302 35.70225 35.77707 49.85915 50.00667 215.79281 1-A. -2.0927 2.9445 -0.9800 3.7429 -90.5844 -66.5473 -89.2170 -1.6096 -4.3018 0.8349 -8.4682 15.5689 -7.1007 -1.6096 -4.3018 0.8349 -33.4128 25.0357 -0.7012 35.9136 -22.6975 -14.8310 4.0225 -2.2344 -4.6230 7.2535 -2899.6989 -890.7388 -174.3857 73.0723 -50.8442 -146.3125 7.4501 -1.2835 2.4833 -562.3290 -496.1845 -254.8165 24.9630 -17.3941 -8.1401 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:-2.8124,-.6002,-.1003;-.971,2.9887,-.8124;-2.1,2.3258,1.0236;.8583,1.0157,.0826;1.1107,-1.3483,-.011;-.6896,-2.7778,-.1451;3.062,.0766,.1081;3.9824,-.8641,-.6552;3.9392,-.9301,.8372;1.596,-.1057,.058;-.4751,.8506,.0545;-.2186,-1.5229,-.0583;-1.074,-.3886,-.0157;-1.2834,2.1183,.1523;3.3673,1.113,.1626;4.845,-.4132,-1.1309;3.5075,-1.6627,-1.2116;3.4346,-1.7733,1.2925;4.7718,-.5255,1.3999;-1.6768,-2.9766,-.1831;-.0359,-3.5463,-.1717;-1.4857,3.8057,-.6869; 0.000000 4.096065 0.000000 3.214320 2.254928 0.000000 4.014862 2.835463 3.369438 0.000000 3.994799 4.877001 4.987735 2.379344 0.000000 3.041470 5.811764 5.422290 4.103500 2.302649 0.000000 5.916945 5.058849 5.704594 2.395542 2.419169 4.720813 0.000000 6.822598 6.277333 7.070306 3.719975 2.982721 5.074469 1.521467 0.000000 6.824389 6.495215 6.863445 3.721218 2.982441 5.079800 1.521413 1.494540 0.000000 4.438955 4.113688 4.528237 1.342562 1.335851 3.522131 1.478073 2.603593 2.603287 0.000000 2.755313 2.359848 2.399075 1.343908 2.711838 3.640161 3.621148 4.828387 4.823832 2.281251 0.000000 2.753436 4.635603 4.418387 2.761160 1.341447 1.343223 3.653480 4.294013 4.294186 2.305346 2.389915 0.000000 1.753285 3.471503 3.082270 2.390773 2.386200 2.423378 4.163923 5.118875 5.113995 2.686028 1.378100 1.421342 0.000000 3.129268 1.336255 1.212028 2.409859 4.216153 4.940979 4.801297 6.105377 6.085821 3.639549 1.506704 3.799563 2.521287 0.000000 6.418180 4.825902 5.665948 2.512117 3.343751 5.629484 1.081768 2.226242 2.226313 2.152546 3.852850 4.455867 4.691674 4.758076 0.000000 7.728749 6.745386 7.770235 4.405470 4.009242 6.098753 2.225808 1.083319 2.227365 3.473300 5.595163 5.293526 6.023231 6.753690 2.487195 0.000000 6.504295 6.469304 7.235189 3.983380 2.699121 4.471755 2.228318 1.082991 2.218265 2.773070 4.876557 3.902984 4.903487 6.253736 3.100428 1.832107 0.000000 6.507032 6.820273 6.892472 3.984945 2.698201 4.481549 2.228015 2.218210 1.083011 2.772201 4.868574 3.902903 4.894514 6.221270 3.100332 3.116401 2.507585 0.000000 7.731540 7.086816 7.449305 4.407475 4.008947 6.106268 2.225965 2.227451 1.083330 3.473077 5.588687 5.293823 6.016320 6.723921 2.487619 2.534395 3.116386 1.832151 0.000000 2.635180 6.039795 5.454409 4.736706 3.232765 1.007736 5.644737 6.059078 6.063690 4.360248 4.018448 2.062878 2.662568 5.121158 6.502859 7.071295 5.446214 5.454466 7.077994 0.000000 4.048966 6.632559 6.338021 4.655806 2.484241 1.009289 4.775011 4.855392 4.864527 3.814931 4.424540 2.034836 3.327644 5.809445 5.779482 5.878713 4.145469 4.163109 5.891448 1.737011 0.000000 4.638592 0.973779 2.343792 3.724319 5.810535 6.653594 5.934576 7.190861 7.360719 5.035005 3.209986 5.513154 4.267617 1.895367 5.614586 7.620649 7.423700 7.697582 7.891126 6.803762 7.511326 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:2.5868,1.4597,-.0768;1.9302,-2.5044,-.8719;2.7958,-1.5663,.9869;-.4172,-1.2014,.04;-1.378,.9747,-.0135;-.0987,2.8872,-.1037;-2.8024,-.9792,.0602;-3.9627,-.3485,-.6953;-3.9477,-.3027,.7985;-1.4616,-.3579,.0282;.8024,-.6372,.0283;-.1651,1.5469,-.0443;.9953,.7267,-.0135;1.9584,-1.6,.1113;-2.7774,-2.0602,.093;-4.6448,-1.0311,-1.1876;-3.7516,.5679,-1.2323;-3.7261,.6448,1.274;-4.6196,-.9531,1.3455;.781,3.3782,-.1281;-.9555,3.4203,-.123;2.6689,-3.1282,-.756; 0.9366710 0.4417448 0.3186600 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= 1.07D-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 -8.23315288e-01 1.15844580e+00 -3.85574817e-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 -0.014652265 -0.003121785 -0.001108377 0.007649303 0.012425962 -0.006329980 -0.015072966 0.004898206 0.006674664 0.004607085 0.010495614 0.000328874 0.005604973 -0.009696856 -0.000066352 -0.003427356 -0.011064618 -0.000398693 -0.002780835 0.007185717 0.000090100 0.005141587 -0.003639469 -0.008672878 0.004789022 -0.003957605 0.008707470 0.008866456 0.000314453 0.000159249 -0.005698453 0.003536883 0.001235935 -0.002337313 0.004587782 0.000402392 0.004499283 -0.001396127 -0.000385450 0.005413054 -0.010527228 -0.001063424 -0.000254696 0.000192690 0.000045910 0.001005030 0.000691455 -0.000385764 -0.001085443 -0.000468909 -0.000040042 -0.001035799 -0.000494274 0.000022095 0.001002900 0.000697026 0.000497428 -0.002924614 -0.000406505 -0.000043038 0.002538270 -0.002071012 -0.000038058 -0.001847224 0.001818600 0.000367938 0.015072966 0.005225772 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1084.81058312181 -1084.81061090663 -0.000027784815 -1084.81061126725 -0.000000360622 -1084.81061127844 -0.000000011190 -1084.81061130401 -0.000000025574 -1084.81061130464 -0.000000000628 -1084.81061130492 -0.000000000275 -1084.81061130489 0.000000000026 -1084.81061130490 -0.000000000013 -1084.81061130 9 1.081211678376e+03 -4.502540259777e+03 1.361566555234e+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) PT8807S Mon Sep 5 11:43:31 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 0.428892 -0.231829 -0.358719 -0.086290 -0.164273 -0.463220 -0.210443 -0.366251 -0.362047 -0.098013 0.033451 0.120532 0.040776 -0.171264 0.186266 0.178476 0.174736 0.173432 0.178458 0.309591 0.336904 0.350834 -0.00000 -101.57538 -19.19002 -19.14262 -14.34471 -14.32440 -14.32269 -10.33687 -10.28454 -10.26094 -10.25439 -10.25371 -10.18564 -10.17543 -10.17515 -9.48978 -7.25450 -7.24449 -7.24429 -1.13458 -1.04802 -1.01572 -0.95429 -0.90382 -0.87763 -0.86229 -0.78652 -0.71615 -0.68010 -0.64610 -0.60476 -0.60278 -0.57473 -0.55095 -0.52513 -0.51387 -0.49607 -0.48738 -0.47453 -0.47126 -0.46502 -0.45490 -0.42147 -0.38663 -0.38562 -0.37323 -0.36564 -0.35802 -0.34212 -0.33495 -0.32421 -0.31424 -0.30578 -0.28010 -0.27192 -0.24605 -0.06847 -0.02947 -0.00735 -0.00395 0.00272 0.01456 0.02221 0.02836 0.03242 0.04335 0.04647 0.05208 0.06464 0.06781 0.07322 0.07996 0.08370 0.08607 0.09009 0.10300 0.10420 0.10861 0.11133 0.11423 0.12477 0.12748 0.12883 0.13926 0.14881 0.15349 0.15762 0.16229 0.16755 0.17155 0.17705 0.17843 0.18400 0.19039 0.19508 0.20141 0.20344 0.20803 0.21030 0.21358 0.21547 0.22179 0.22537 0.22877 0.23859 0.24799 0.24980 0.25049 0.25785 0.26247 0.26474 0.27262 0.27783 0.27995 0.28466 0.28864 0.29400 0.30154 0.30572 0.30623 0.31070 0.31369 0.32339 0.33014 0.33680 0.34086 0.34277 0.34919 0.35033 0.36286 0.37510 0.37927 0.39732 0.40133 0.42513 0.43384 0.44213 0.45703 0.46137 0.47638 0.48363 0.49130 0.50157 0.52979 0.53976 0.54187 0.55435 0.57425 0.57593 0.58686 0.59495 0.60677 0.61980 0.63333 0.63997 0.64234 0.64873 0.66776 0.67885 0.68681 0.69268 0.69758 0.70895 0.71264 0.72998 0.74108 0.75137 0.76097 0.76626 0.77585 0.80559 0.82659 0.83200 0.83439 0.84537 0.85835 0.86593 0.87453 0.88431 0.89738 0.90515 0.90928 0.92666 0.94092 0.95146 0.96201 0.96321 0.97034 0.98118 1.00232 1.01802 1.02296 1.05337 1.08969 1.09879 1.12249 1.13255 1.14599 1.14918 1.16985 1.18024 1.18614 1.19733 1.20165 1.22239 1.23248 1.24032 1.28369 1.29861 1.33194 1.35414 1.36418 1.36774 1.36907 1.39288 1.41929 1.42705 1.45156 1.48194 1.48391 1.51072 1.53709 1.54636 1.55429 1.57587 1.57992 1.59283 1.60932 1.61164 1.62554 1.65609 1.66570 1.68370 1.71195 1.71350 1.72201 1.76331 1.77421 1.78054 1.81027 1.81210 1.82295 1.83926 1.84502 1.84648 1.87638 1.91164 1.92328 1.94420 1.97300 1.99531 2.00403 2.03355 2.04788 2.06310 2.12905 2.14515 2.16304 2.17362 2.18439 2.22428 2.23040 2.24154 2.25003 2.26487 2.29748 2.30237 2.33555 2.35960 2.42763 2.44454 2.45130 2.45763 2.50752 2.53019 2.54313 2.56907 2.57194 2.58873 2.60375 2.61944 2.65015 2.66474 2.67511 2.70870 2.71437 2.75059 2.77121 2.77279 2.78192 2.79729 2.82794 2.84590 2.86407 2.89615 2.90536 2.91151 2.94111 2.94969 2.95737 2.97731 2.98272 3.00205 3.04314 3.05506 3.07771 3.09721 3.16034 3.18096 3.21150 3.26236 3.29277 3.29525 3.35260 3.40262 3.43197 3.47227 3.52845 3.56153 3.57619 3.64970 3.68305 3.69130 3.72829 3.81828 3.85923 3.86772 3.95118 3.96378 3.99658 4.04219 4.05512 4.18791 4.37544 4.38806 4.49189 4.55111 4.76448 4.86751 4.98045 5.03832 5.09780 5.13621 5.34179 5.38297 5.57993 5.82902 9.78825 23.62734 23.78260 23.86212 23.88751 23.91271 23.91432 24.03085 24.05440 25.82875 26.17761 26.69114 35.59154 35.67225 35.74307 49.85042 49.97491 215.78531 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 0.457569 -0.202617 -0.353458 -0.052189 -0.166169 -0.463616 -0.283763 -0.368980 -0.363848 0.011077 -0.457968 -0.117104 0.712313 -0.244693 0.188175 0.180647 0.176236 0.175044 0.180625 0.314610 0.339380 0.338729 -0.00000 -7.35206409e-01 1.28347334e+00 -7.50768424e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8687 3.2623 -1.9083 4.2161 -85.2552 -67.6545 -92.4378 -1.0365 -7.4767 2.4941 -3.4727 14.1280 -10.6553 -1.0365 -7.4767 2.4941 -11.0552 34.0378 -2.9539 29.8644 -28.2511 -24.8820 -2.8464 2.2278 -10.9715 14.7071 -2829.7084 -896.1750 -228.9063 39.2076 -83.6909 -128.0652 19.3179 -8.8658 7.0207 -559.3278 -525.6596 -263.9412 49.7686 -37.1936 0.6150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1084.8106113 6.527E-9 1.473E-5 -1.9096109,9.8535998,-7.9439888,3.1187218,4.8467294,-3.1092892 C01 [X(C8H8Cl1N3O2)] 0.31661 -1.4327663 -0.7735789 -0.000001026 -0.000012085 -0.000015497 -0.000016893 -0.000013000 0.000038049 0.000005792 0.000002853 -0.000005214 -0.000017171 -0.000016693 -0.000008652 -0.000006986 0.000010644 -0.000013736 0.000000454 -0.000017906 0.000026499 0.000000441 0.000009338 -0.000011686 -0.000010637 -0.000004502 0.000020879 0.000001976 -0.000009037 -0.000000174 0.000007427 -0.000004970 0.000018335 -0.000004476 0.000026648 0.000009236 -0.000027588 0.000019152 -0.000016503 0.000048092 -0.000004539 0.000007609 0.000020896 -0.000026259 -0.000034314 -0.000007719 0.000001615 0.000003621 0.000001371 0.000008031 0.000015880 0.000004106 0.000007931 0.000004552 -0.000004744 0.000003538 -0.000002052 -0.000005228 0.000003789 -0.000000240 0.000010255 0.000007755 -0.000022701 0.000003901 0.000012736 -0.000016453 -0.000002243 -0.000005038 0.000002560 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:-2.8124,-.6002,-.1003;-.971,2.9887,-.8124;-2.1,2.3258,1.0236;.8583,1.0157,.0826;1.1107,-1.3483,-.011;-.6896,-2.7778,-.1451;3.062,.0766,.1081;3.9824,-.8641,-.6552;3.9392,-.9301,.8372;1.596,-.1057,.058;-.4751,.8506,.0545;-.2186,-1.5229,-.0583;-1.074,-.3886,-.0157;-1.2834,2.1183,.1523;3.3673,1.113,.1626;4.845,-.4132,-1.1309;3.5075,-1.6627,-1.2116;3.4346,-1.7733,1.2925;4.7718,-.5255,1.3999;-1.6768,-2.9766,-.1831;-.0359,-3.5463,-.1717;-1.4857,3.8057,-.6869; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization aminocyclopyrachlor CONF2 water 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:-2.8124,-.6002,-.1003;-.971,2.9887,-.8124;-2.1,2.3258,1.0236;.8583,1.0157,.0826;1.1107,-1.3483,-.011;-.6896,-2.7778,-.1451;3.062,.0766,.1081;3.9824,-.8641,-.6552;3.9392,-.9301,.8372;1.596,-.1057,.058;-.4751,.8506,.0545;-.2186,-1.5229,-.0583;-1.074,-.3886,-.0157;-1.2834,2.1183,.1523;3.3673,1.113,.1626;4.845,-.4132,-1.1309;3.5075,-1.6627,-1.2116;3.4346,-1.7733,1.2925;4.7718,-.5255,1.3999;-1.6768,-2.9766,-.1831;-.0359,-3.5463,-.1717;-1.4857,3.8057,-.6869; Optimization aminocyclopyrachlor CONF2 water 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/water/CONF2/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 1.7533 1.3363 0.9738 1.212 1.3426 1.3439 1.3359 1.3414 1.3432 1.0077 1.0093 1.5215 1.5214 1.4781 1.0818 1.4945 1.0833 1.083 1.083 1.0833 1.3781 1.5067 1.4213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 109.2639 116.2414 118.8741 122.0268 119.0757 118.8975 120.4466 116.5446 120.4268 116.5551 113.5662 116.401 116.6407 118.6778 117.8884 115.4999 116.6173 116.4181 117.8821 118.6848 115.5016 125.3308 116.1871 118.4818 122.874 115.3076 121.7877 118.1192 119.4395 122.4413 122.8116 119.9359 117.2269 124.402 112.0726 123.51 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1.1827 -177.4325 1.0308 -179.1741 -0.9385 177.075 -0.1366 -179.9273 179.1461 -0.8482 179.92 -0.0858 0.0147 -179.9911 141.088 -0.7954 -3.2078 -145.0912 0.825 -141.0525 145.1054 3.2279 -145.0985 34.7113 145.4476 -34.7426 0.1802 179.99 -147.6587 -0.0193 -0.0242 147.6153 -178.1286 0.0274 3.9841 -177.8598 56.8986 -121.731 -125.0641 56.3062 179.1053 0.8936 -0.8888 -179.1005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00174 0.00222 0.01232 0.01291 0.01592 0.01773 0.01796 0.01838 0.02194 0.02278 0.02342 0.02745 0.03036 0.03197 0.03342 0.03596 0.04036 0.05671 0.05939 0.06786 0.07004 0.08954 0.10394 0.12416 0.15242 0.15308 0.16324 0.16578 0.17125 0.17670 0.19666 0.21754 0.22024 0.23318 0.23525 0.23626 0.24237 0.25691 0.26601 0.27067 0.32808 0.34154 0.35360 0.35485 0.35776 0.35783 0.35868 0.37613 0.38631 0.39777 0.45728 0.46894 0.47309 0.48718 0.49407 0.50107 0.53947 0.58449 0.81993 Angle between quadratic step and forces= 78.49 degrees. 1 2 3 0.01287153 0.00063332 0.00000076 0.00085150 0.00059475 0.00059475 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 3.31323 2.52516 1.84018 2.29040 2.53708 2.53962 2.52439 2.53497 2.53832 1.90434 1.90728 2.87516 2.87505 2.79315 2.04425 2.82427 2.04718 2.04656 2.04659 2.04720 2.60423 2.84726 2.68595 1.90702 2.02880 2.07474 2.12977 2.07826 2.07515 2.10219 2.03409 2.10184 2.03427 1.98210 2.03158 2.03576 2.07132 2.05754 2.01585 2.03536 2.03188 2.05743 2.07144 2.01588 2.18743 2.02785 2.06790 2.14456 2.01250 2.12560 2.06157 2.08461 2.13700 2.14347 2.09328 2.04600 2.17123 1.95604 2.15566 0.02064 -3.09678 0.01799 -3.12718 -0.01638 3.09054 -0.00238 -3.14032 3.12669 -0.01480 3.14020 -0.00150 0.00026 -3.14144 2.46245 -0.01388 -0.05599 -2.53232 0.01440 -2.46183 2.53257 0.05634 -2.53245 0.60583 2.53854 -0.60637 0.00314 3.14142 -2.57713 -0.00034 -0.00042 2.57637 -3.10893 0.00048 0.06954 -3.10424 0.99307 -2.12461 -2.18278 0.98273 3.12598 0.01560 -0.01551 -3.12589 0.00000 -0.00004 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00004 -0.00004 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00004 -0.00001 -0.00004 0.00002 -0.00008 -0.00012 0.00001 -0.00003 -0.00011 -0.00006 -0.00028 0.00031 -0.00006 -0.00000 -0.00008 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00011 -0.00009 0.00029 -0.00009 0.00016 0.00032 -0.00031 0.00021 0.00045 0.00030 -0.00081 -0.00003 0.00007 -0.00012 0.00011 -0.00024 0.00005 0.00005 -0.00019 0.00004 0.00006 0.00004 0.00008 -0.00007 0.00013 -0.00007 0.00013 -0.00010 -0.00001 -0.00035 -0.00011 0.00047 -0.00024 0.00027 -0.00003 0.00012 -0.00024 0.00012 0.00007 0.00016 0.00185 0.00145 0.00050 0.00097 -0.00266 -0.00225 0.01122 0.00109 0.08217 0.09262 -0.07500 -0.06455 0.00138 0.00129 -0.00003 -0.00011 0.00080 0.00086 -0.00046 -0.00040 -0.00562 -0.00599 -0.00543 -0.00580 -0.00418 -0.00455 -0.00027 0.00007 -0.00050 -0.00016 -0.00188 -0.00183 -0.00239 -0.00234 0.00269 0.00278 0.00317 0.00326 0.00103 0.00099 -0.00954 -0.00958 0.00021 -0.00004 -0.00001 -0.00004 0.00002 -0.00008 -0.00012 0.00001 -0.00003 -0.00011 -0.00006 -0.00028 0.00031 -0.00006 -0.00000 -0.00008 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00011 -0.00009 0.00029 -0.00009 0.00017 -0.00314 -0.00377 -0.00329 0.00045 0.00030 -0.00081 -0.00003 0.00007 -0.00012 0.00011 -0.00024 0.00005 0.00005 -0.00019 0.00004 0.00006 0.00004 0.00008 -0.00007 0.00013 -0.00007 0.00013 -0.00010 -0.00001 -0.00037 -0.00012 0.00045 -0.00024 0.00027 -0.00003 0.00012 -0.00024 0.00012 0.00007 0.00016 0.00185 0.00145 0.00050 0.00097 -0.00266 -0.00225 0.01121 0.00109 0.08194 0.09239 -0.07477 -0.06432 0.00138 0.00129 -0.00003 -0.00011 0.00080 0.00086 -0.00046 -0.00040 -0.00562 -0.00599 -0.00542 -0.00580 -0.00418 -0.00455 -0.00027 0.00007 -0.00050 -0.00016 -0.00188 -0.00183 -0.00239 -0.00234 0.00269 0.00278 0.00317 0.00326 0.00103 0.00099 -0.00955 -0.00958 3.31344 2.52511 1.84016 2.29037 2.53710 2.53954 2.52427 2.53498 2.53829 1.90424 1.90722 2.87488 2.87536 2.79309 2.04424 2.82419 2.04717 2.04652 2.04661 2.04718 2.60422 2.84715 2.68586 1.90731 2.02870 2.07491 2.12663 2.07449 2.07186 2.10264 2.03439 2.10104 2.03424 1.98217 2.03146 2.03588 2.07108 2.05760 2.01591 2.03517 2.03192 2.05749 2.07148 2.01596 2.18737 2.02798 2.06783 2.14468 2.01240 2.12558 2.06120 2.08449 2.13745 2.14323 2.09355 2.04597 2.17134 1.95579 2.15578 0.02072 -3.09662 0.01984 -3.12573 -0.01588 3.09152 -0.00505 3.14061 3.13790 -0.01371 -3.06105 0.09089 -0.07451 3.07742 2.46383 -0.01259 -0.05601 -2.53243 0.01520 -2.46097 2.53210 0.05594 -2.53806 0.59983 2.53312 -0.61217 -0.00103 3.13687 -2.57741 -0.00027 -0.00092 2.57622 -3.11081 -0.00135 0.06715 -3.10658 0.99576 -2.12183 -2.17961 0.98599 3.12701 0.01659 -0.02506 -3.13548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.074244 0.012887 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.624662e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 364 A 364 585 378 55 55 974.9653406462 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 -0.0192643388 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.096065 0.000000 3.214320 2.254928 0.000000 4.014862 2.835463 3.369438 0.000000 3.994799 4.877001 4.987735 2.379344 0.000000 3.041470 5.811764 5.422290 4.103500 2.302649 0.000000 5.916945 5.058849 5.704594 2.395542 2.419169 4.720813 0.000000 6.822598 6.277333 7.070306 3.719975 2.982721 5.074469 1.521467 0.000000 6.824389 6.495215 6.863445 3.721218 2.982441 5.079800 1.521413 1.494540 0.000000 4.438955 4.113688 4.528237 1.342562 1.335851 3.522131 1.478073 2.603593 2.603287 0.000000 2.755313 2.359848 2.399075 1.343908 2.711838 3.640161 3.621148 4.828387 4.823832 2.281251 0.000000 2.753436 4.635603 4.418387 2.761160 1.341447 1.343223 3.653480 4.294013 4.294186 2.305346 2.389915 0.000000 1.753285 3.471503 3.082270 2.390773 2.386200 2.423378 4.163923 5.118875 5.113995 2.686028 1.378100 1.421342 0.000000 3.129268 1.336255 1.212028 2.409859 4.216153 4.940979 4.801297 6.105377 6.085821 3.639549 1.506704 3.799563 2.521287 0.000000 6.418180 4.825902 5.665948 2.512117 3.343751 5.629484 1.081768 2.226242 2.226313 2.152546 3.852850 4.455867 4.691674 4.758076 0.000000 7.728749 6.745386 7.770235 4.405470 4.009242 6.098753 2.225808 1.083319 2.227365 3.473300 5.595163 5.293526 6.023231 6.753690 2.487195 0.000000 6.504295 6.469304 7.235189 3.983380 2.699121 4.471755 2.228318 1.082991 2.218265 2.773070 4.876557 3.902984 4.903487 6.253736 3.100428 1.832107 0.000000 6.507032 6.820273 6.892472 3.984945 2.698201 4.481549 2.228015 2.218210 1.083011 2.772201 4.868574 3.902903 4.894514 6.221270 3.100332 3.116401 2.507585 0.000000 7.731540 7.086816 7.449305 4.407475 4.008947 6.106268 2.225965 2.227451 1.083330 3.473077 5.588687 5.293823 6.016320 6.723921 2.487619 2.534395 3.116386 1.832151 0.000000 2.635180 6.039795 5.454409 4.736706 3.232765 1.007736 5.644737 6.059078 6.063690 4.360248 4.018448 2.062878 2.662568 5.121158 6.502859 7.071295 5.446214 5.454466 7.077994 0.000000 4.048966 6.632559 6.338021 4.655806 2.484241 1.009289 4.775011 4.855392 4.864527 3.814931 4.424540 2.034836 3.327644 5.809445 5.779482 5.878713 4.145469 4.163109 5.891448 1.737011 0.000000 4.638592 0.973779 2.343792 3.724319 5.810535 6.653594 5.934576 7.190861 7.360719 5.035005 3.209986 5.513154 4.267617 1.895367 5.614586 7.620649 7.423700 7.697582 7.891126 6.803762 7.511326 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:2.5868,1.4597,-.0768;1.9302,-2.5044,-.8719;2.7958,-1.5663,.9869;-.4172,-1.2014,.04;-1.378,.9747,-.0135;-.0987,2.8872,-.1037;-2.8024,-.9792,.0602;-3.9627,-.3485,-.6953;-3.9477,-.3027,.7985;-1.4616,-.3579,.0282;.8024,-.6372,.0283;-.1651,1.5469,-.0443;.9953,.7267,-.0135;1.9584,-1.6,.1113;-2.7774,-2.0602,.093;-4.6448,-1.0311,-1.1876;-3.7516,.5679,-1.2323;-3.7261,.6448,1.274;-4.6196,-.9531,1.3455;.781,3.3782,-.1281;-.9555,3.4203,-.123;2.6689,-3.1282,-.756; 0.9366710 0.4417448 0.3186600 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= 1.07D-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 -1084.81061130492 -1084.81061130 1 1.081211676733e+03 -4.502540254987e+03 1.361566552086e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 1.73D+02 6.13D+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= 4.64D+01 1.24D+00. 66 vectors produced by pass 2 Test12= 2.46D-14 1.45D-09 XBig12= 4.23D-01 1.00D-01. 66 vectors produced by pass 3 Test12= 2.46D-14 1.45D-09 XBig12= 2.06D-03 7.98D-03. 66 vectors produced by pass 4 Test12= 2.46D-14 1.45D-09 XBig12= 5.90D-06 2.51D-04. 63 vectors produced by pass 5 Test12= 2.46D-14 1.45D-09 XBig12= 1.25D-08 1.15D-05. 31 vectors produced by pass 6 Test12= 2.46D-14 1.45D-09 XBig12= 1.90D-11 3.69D-07. 3 vectors produced by pass 7 Test12= 2.46D-14 1.45D-09 XBig12= 3.22D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 427 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.286 10.755 214.088 5.557 1.192 131.845 243.451 15.135 234.361 7.839 1.511 142.993 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5703.800S Mon Sep 5 11:55:43 2022 -101.57538 -19.19002 -19.14262 -14.34471 -14.32440 -14.32269 -10.33687 -10.28454 -10.26094 -10.25439 -10.25371 -10.18564 -10.17543 -10.17515 -9.48978 -7.25450 -7.24449 -7.24429 -1.13458 -1.04802 -1.01572 -0.95429 -0.90382 -0.87763 -0.86228 -0.78652 -0.71615 -0.68010 -0.64610 -0.60476 -0.60278 -0.57473 -0.55095 -0.52513 -0.51387 -0.49607 -0.48738 -0.47453 -0.47126 -0.46502 -0.45490 -0.42147 -0.38663 -0.38562 -0.37323 -0.36564 -0.35802 -0.34212 -0.33495 -0.32421 -0.31424 -0.30578 -0.28010 -0.27192 -0.24605 -0.06847 -0.02947 -0.00735 -0.00395 0.00272 0.01456 0.02221 0.02836 0.03242 0.04335 0.04647 0.05208 0.06464 0.06781 0.07322 0.07996 0.08370 0.08607 0.09009 0.10300 0.10420 0.10861 0.11133 0.11423 0.12477 0.12748 0.12883 0.13926 0.14881 0.15349 0.15762 0.16229 0.16755 0.17155 0.17705 0.17843 0.18400 0.19039 0.19508 0.20141 0.20344 0.20803 0.21030 0.21358 0.21547 0.22179 0.22537 0.22877 0.23859 0.24799 0.24980 0.25049 0.25785 0.26247 0.26474 0.27262 0.27783 0.27995 0.28466 0.28864 0.29400 0.30154 0.30572 0.30623 0.31070 0.31369 0.32339 0.33014 0.33680 0.34086 0.34277 0.34919 0.35033 0.36286 0.37510 0.37927 0.39732 0.40133 0.42513 0.43384 0.44213 0.45703 0.46137 0.47638 0.48363 0.49130 0.50157 0.52979 0.53976 0.54187 0.55435 0.57425 0.57593 0.58686 0.59495 0.60677 0.61980 0.63333 0.63997 0.64234 0.64873 0.66776 0.67885 0.68681 0.69268 0.69758 0.70895 0.71264 0.72998 0.74108 0.75137 0.76097 0.76626 0.77585 0.80559 0.82659 0.83200 0.83439 0.84537 0.85835 0.86593 0.87453 0.88431 0.89738 0.90515 0.90928 0.92666 0.94092 0.95146 0.96201 0.96321 0.97034 0.98118 1.00232 1.01802 1.02296 1.05337 1.08969 1.09879 1.12249 1.13255 1.14599 1.14918 1.16985 1.18024 1.18614 1.19733 1.20165 1.22239 1.23248 1.24032 1.28369 1.29861 1.33194 1.35414 1.36418 1.36774 1.36907 1.39288 1.41929 1.42705 1.45156 1.48194 1.48391 1.51072 1.53709 1.54636 1.55429 1.57587 1.57992 1.59283 1.60932 1.61164 1.62554 1.65609 1.66570 1.68370 1.71195 1.71350 1.72201 1.76331 1.77421 1.78054 1.81027 1.81210 1.82295 1.83926 1.84502 1.84648 1.87638 1.91164 1.92328 1.94420 1.97300 1.99531 2.00403 2.03355 2.04788 2.06310 2.12905 2.14515 2.16304 2.17362 2.18439 2.22428 2.23040 2.24154 2.25003 2.26487 2.29748 2.30237 2.33555 2.35960 2.42763 2.44454 2.45130 2.45763 2.50752 2.53019 2.54313 2.56907 2.57194 2.58873 2.60375 2.61944 2.65015 2.66474 2.67511 2.70870 2.71437 2.75059 2.77121 2.77279 2.78192 2.79729 2.82794 2.84590 2.86407 2.89615 2.90536 2.91151 2.94111 2.94969 2.95737 2.97731 2.98272 3.00205 3.04314 3.05506 3.07771 3.09721 3.16034 3.18096 3.21150 3.26236 3.29277 3.29525 3.35260 3.40262 3.43197 3.47227 3.52845 3.56153 3.57619 3.64970 3.68305 3.69130 3.72829 3.81828 3.85923 3.86772 3.95118 3.96378 3.99658 4.04219 4.05512 4.18791 4.37544 4.38806 4.49189 4.55111 4.76448 4.86751 4.98045 5.03832 5.09780 5.13621 5.34179 5.38297 5.57993 5.82902 9.78825 23.62734 23.78260 23.86212 23.88751 23.91271 23.91432 24.03085 24.05440 25.82875 26.17761 26.69114 35.59154 35.67225 35.74307 49.85042 49.97491 215.78531 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 0.457569 -0.202617 -0.353458 -0.052189 -0.166169 -0.463616 -0.283762 -0.368980 -0.363848 0.011077 -0.457968 -0.117104 0.712313 -0.244693 0.188175 0.180647 0.176236 0.175044 0.180625 0.314610 0.339380 0.338729 -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 0.457569 0.136112 -0.353458 -0.052189 -0.166169 0.190374 -0.095587 -0.012098 -0.008179 0.011077 -0.457968 -0.117104 0.712313 -0.244693 0.00000 -7.35206979e-01 1.28347384e+00 -7.50767957e-01 2.38286116e+02 1.07553433e+01 2.14087699e+02 5.55670919e+00 1.19215449e+00 1.31845295e+02 -22.0944 -9.3174 -0.0021 -0.0012 0.0014 1.1835 37.1439 44.1272 52.8565 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 37.0476 43.2315 51.9696 71.8326 118.6330 137.7372 172.0937 174.4896 253.9496 262.3407 313.1326 347.7440 359.5577 377.9634 475.2073 493.0491 518.9292 574.0113 603.6223 652.7822 675.4838 688.9613 725.9393 786.8930 794.5784 818.1302 819.9547 864.8453 910.9874 941.3660 1013.7616 1023.6209 1042.3727 1070.7577 1076.5213 1121.2210 1143.1230 1155.1704 1191.3362 1214.6853 1270.3772 1289.5100 1342.4977 1432.6543 1447.1413 1447.3724 1481.7911 1483.3123 1553.1362 1582.7262 1616.6566 1729.4389 3125.9107 3128.8291 3185.4707 3212.1129 3225.0831 3571.1330 3692.5138 3693.9622 4.7333 3.5000 1.5372 5.9538 4.0810 5.0580 5.8320 5.4896 6.4941 5.1867 5.3054 10.1990 5.3092 5.3198 4.3075 2.9679 1.1591 3.4858 1.6639 3.1558 4.1299 9.0355 6.3015 3.6256 1.3162 2.0277 8.5497 4.0117 2.1788 5.3894 4.2631 1.9832 1.2799 2.8179 1.2866 1.1367 2.8538 2.5253 1.3676 2.1403 3.8470 2.7971 2.1419 3.5126 3.5517 1.1129 3.7953 1.5388 7.4591 5.2021 1.6578 10.5290 1.0501 1.0584 1.0914 1.1205 1.1167 1.0460 1.0653 1.1074 0.0038 0.0039 0.0024 0.0181 0.0338 0.0565 0.1018 0.0985 0.2468 0.2103 0.3065 0.7267 0.4044 0.4478 0.5731 0.4251 0.1839 0.6767 0.3572 0.7923 1.1102 2.5269 1.9566 1.3227 0.4896 0.7996 3.3867 1.7679 1.0654 2.8139 2.5814 1.2243 0.8194 1.9035 0.8785 0.8420 2.1971 1.9854 1.1436 1.8606 3.6579 2.7404 2.2745 4.2478 4.3823 1.3736 4.9099 1.9948 10.6013 7.6778 2.5527 18.5544 6.0454 6.1046 6.5252 6.8112 6.8431 7.8592 8.5580 8.9028 43.9675 17.9466 236.6137 70.8871 5.0964 0.3350 5.4379 7.8749 5.3482 2.0380 19.3077 4.5248 3.7312 1.5416 1.8457 5.3872 10.5533 44.0900 172.1916 4.2756 127.1365 5.1781 0.4560 43.6206 28.3257 17.9654 19.1472 61.2296 3.4323 90.1509 178.1290 12.3339 44.0702 174.2599 11.4813 2.8485 420.1673 96.3594 0.5669 3.3931 149.8937 2.7854 125.1007 154.5567 386.7744 18.3921 271.8294 30.6061 446.9317 222.8564 842.1625 694.8008 25.2764 10.5748 4.4171 0.1021 15.7215 270.1820 237.2110 160.6238 0.01 -0.03 0.05 0.19 0.21 -0.18 -0.18 -0.16 0.18 -0.00 -0.00 -0.00 -0.00 -0.00 -0.09 -0.01 -0.00 -0.07 -0.00 0.00 0.02 -0.05 0.01 0.11 0.04 -0.00 0.11 -0.00 -0.00 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.09 -0.01 -0.00 -0.02 -0.01 0.01 0.02 -0.01 0.00 0.02 -0.08 0.02 0.15 -0.09 0.02 0.11 0.08 -0.01 0.10 0.08 -0.01 0.15 -0.01 -0.02 -0.55 -0.01 -0.02 -0.51 0.17 0.19 -0.18 -0.00 0.02 0.10 -0.06 -0.12 0.10 0.04 0.08 -0.05 0.00 -0.00 -0.11 0.00 -0.00 -0.12 -0.00 0.00 0.01 0.00 -0.00 -0.12 -0.08 0.12 0.13 0.09 -0.11 0.14 0.00 -0.00 -0.12 0.01 -0.00 -0.04 0.00 -0.00 -0.07 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.27 -0.15 0.20 0.11 -0.15 0.21 0.25 0.16 -0.19 0.26 0.16 -0.19 0.12 -0.01 -0.01 -0.38 -0.01 -0.02 -0.38 -0.06 -0.11 0.14 -0.00 -0.01 -0.04 0.05 0.01 0.02 -0.05 0.00 0.07 -0.00 -0.00 -0.04 -0.00 0.00 0.01 0.01 -0.00 -0.09 -0.00 -0.00 -0.06 -0.03 0.07 0.04 0.02 -0.06 0.04 -0.00 0.00 -0.04 -0.00 -0.00 -0.02 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.00 -0.00 -0.15 -0.04 0.11 0.00 -0.05 0.11 0.11 0.04 -0.11 0.12 0.04 -0.11 0.01 0.02 0.02 0.71 0.02 0.03 0.59 0.05 0.01 0.05 0.00 -0.02 -0.22 0.09 -0.01 0.08 -0.08 0.03 0.14 -0.00 -0.00 -0.00 0.00 0.00 0.07 -0.00 0.02 0.39 -0.00 -0.00 -0.12 0.01 0.12 -0.04 -0.01 -0.11 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.00 0.00 0.08 -0.00 -0.00 -0.05 -0.00 0.01 0.07 -0.01 -0.01 -0.27 0.01 0.19 -0.15 0.02 0.20 0.10 -0.02 -0.18 0.11 -0.02 -0.18 -0.14 -0.01 -0.02 -0.53 -0.01 -0.02 -0.31 0.08 -0.00 0.16 0.00 -0.01 -0.03 -0.11 0.11 -0.05 0.12 -0.07 -0.06 -0.00 0.01 0.22 -0.00 0.00 0.00 -0.00 -0.01 -0.15 -0.00 -0.01 -0.11 0.04 0.15 -0.04 -0.05 -0.18 -0.02 -0.00 0.00 0.07 -0.00 0.01 0.19 -0.00 0.00 0.01 -0.00 0.00 0.10 0.01 0.01 0.04 0.00 -0.01 -0.33 0.07 0.26 -0.23 0.06 0.27 0.18 -0.09 -0.28 0.20 -0.07 -0.31 -0.21 -0.00 -0.01 -0.14 -0.00 -0.01 -0.24 -0.08 0.11 -0.22 -0.07 -0.04 0.02 0.20 0.03 -0.02 0.12 0.16 -0.05 -0.02 -0.12 0.02 -0.02 -0.11 0.02 -0.07 -0.10 -0.02 -0.08 0.02 0.00 0.04 0.25 -0.01 0.02 0.23 -0.01 -0.02 -0.11 0.02 -0.03 -0.09 0.02 -0.05 -0.10 0.01 -0.05 -0.09 0.02 0.08 0.03 -0.01 -0.25 0.02 -0.01 -0.09 0.39 -0.02 0.23 0.22 0.00 0.20 0.17 0.01 -0.12 0.35 -0.04 -0.08 -0.08 -0.02 -0.09 -0.12 -0.02 0.30 0.15 -0.04 -0.05 0.17 0.01 -0.04 -0.13 0.00 -0.12 -0.18 0.06 0.07 -0.03 -0.11 0.01 -0.05 0.24 -0.11 -0.02 -0.15 0.05 -0.03 0.05 0.19 0.16 -0.02 0.04 0.02 -0.02 0.05 -0.05 0.10 0.06 0.00 -0.11 -0.02 -0.02 0.02 0.02 0.02 -0.05 -0.02 -0.08 -0.04 -0.02 -0.03 -0.05 0.16 0.29 -0.16 0.37 0.18 0.09 0.07 -0.06 0.11 -0.09 0.02 -0.17 -0.15 0.04 -0.38 -0.15 -0.09 -0.13 -0.14 -0.23 0.12 0.05 -0.12 0.05 0.12 -0.01 0.01 -0.04 0.20 -0.03 -0.06 0.03 -0.13 -0.00 0.07 0.27 0.09 0.02 -0.17 -0.03 0.03 0.05 -0.02 -0.02 -0.02 -0.18 -0.16 -0.01 -0.04 0.07 0.11 -0.05 -0.00 -0.10 0.02 0.03 0.03 -0.00 -0.01 -0.03 -0.01 0.06 -0.06 0.04 0.03 -0.05 0.11 -0.03 -0.17 -0.05 0.06 0.11 -0.35 -0.18 0.11 -0.16 -0.30 -0.15 0.11 -0.04 -0.45 0.12 0.07 -0.19 0.17 0.06 0.09 -0.11 0.20 0.01 0.17 -0.11 -0.03 0.04 -0.06 -0.02 -0.06 -0.00 0.12 0.03 0.05 -0.08 0.28 -0.07 0.04 -0.08 0.09 0.04 -0.12 0.00 0.01 -0.21 -0.06 0.00 -0.04 0.06 0.04 0.01 -0.11 -0.01 0.08 -0.06 -0.05 0.03 -0.11 -0.07 0.04 -0.12 -0.02 -0.05 0.09 0.01 -0.01 -0.05 -0.08 -0.21 0.06 0.07 -0.37 -0.04 0.05 -0.14 -0.17 -0.05 0.36 -0.21 0.03 0.38 0.08 0.02 0.23 -0.04 0.00 -0.04 0.05 -0.07 0.00 0.04 0.01 0.09 -0.06 0.02 -0.02 -0.01 -0.22 0.01 0.02 0.18 0.08 -0.03 -0.11 -0.03 0.02 -0.13 -0.18 -0.08 -0.00 0.08 0.08 -0.01 -0.01 0.01 -0.10 0.01 -0.03 0.12 0.02 -0.02 0.16 0.01 -0.02 0.30 0.03 -0.03 0.07 -0.02 0.02 -0.06 -0.23 -0.18 0.20 -0.34 -0.13 -0.15 0.17 0.13 -0.17 0.18 0.15 0.19 0.10 -0.08 -0.16 0.11 0.00 -0.38 0.03 0.06 -0.08 0.19 0.05 -0.01 0.08 -0.06 0.02 0.09 -0.10 -0.00 0.03 0.01 0.00 0.02 -0.05 0.01 -0.26 -0.00 0.00 -0.14 0.07 -0.01 -0.23 0.02 0.01 -0.21 0.03 -0.01 -0.03 -0.02 -0.00 0.05 0.02 -0.00 0.01 -0.01 -0.00 0.09 0.05 -0.02 0.07 -0.04 0.01 -0.19 0.07 -0.01 -0.17 -0.03 0.01 -0.33 0.05 0.01 -0.29 0.06 -0.04 -0.14 -0.01 0.02 -0.38 0.22 0.02 -0.40 -0.22 0.09 0.07 -0.06 0.05 0.20 0.16 -0.01 -0.24 0.18 -0.04 -0.23 0.28 0.03 -0.02 -0.14 0.01 0.09 -0.19 0.02 0.16 -0.21 0.01 -0.09 -0.11 -0.01 -0.06 0.01 0.00 -0.03 0.02 -0.01 -0.03 -0.18 0.01 -0.06 -0.02 0.01 0.11 -0.19 0.01 0.15 -0.07 0.00 -0.18 0.10 0.00 -0.18 -0.11 -0.01 -0.14 0.08 0.02 0.03 -0.02 -0.01 0.09 -0.01 -0.01 -0.10 0.10 0.01 0.19 -0.28 0.00 0.20 -0.15 0.00 -0.22 0.17 -0.22 0.03 0.01 -0.05 0.09 -0.13 -0.04 -0.14 0.07 -0.04 -0.01 0.01 -0.03 0.01 -0.00 -0.23 -0.05 0.02 -0.03 0.02 0.00 0.13 0.12 0.02 0.02 -0.07 -0.03 0.02 -0.00 0.02 -0.01 -0.02 -0.00 0.00 0.01 0.02 0.12 0.02 0.03 0.41 -0.05 -0.03 -0.12 0.03 0.00 0.13 0.17 0.07 -0.12 0.23 0.04 0.10 -0.18 -0.05 0.11 -0.12 -0.09 -0.11 -0.08 0.09 0.36 -0.09 -0.06 -0.49 0.10 -0.09 0.15 0.02 0.01 0.02 0.11 -0.16 -0.06 -0.16 0.08 -0.06 -0.02 0.02 0.31 0.00 0.03 0.10 -0.05 0.03 -0.05 0.03 -0.01 -0.22 -0.10 -0.05 -0.04 0.21 0.02 -0.04 -0.00 0.04 0.08 -0.03 -0.01 -0.00 0.01 0.02 0.08 0.01 0.01 -0.01 -0.07 -0.05 -0.14 0.07 -0.01 -0.24 -0.17 -0.14 0.18 -0.29 -0.08 -0.17 0.41 0.04 -0.16 0.27 0.13 0.17 -0.08 0.08 -0.10 -0.09 -0.03 -0.03 0.15 -0.07 0.13 -0.13 -0.03 0.00 -0.08 0.04 -0.03 -0.05 0.08 0.03 0.06 -0.10 0.01 0.24 -0.04 -0.00 -0.10 0.02 -0.00 0.08 0.21 -0.01 -0.05 -0.01 -0.00 -0.05 -0.01 -0.00 0.15 0.02 0.00 0.03 -0.07 -0.00 0.18 0.00 -0.00 0.06 -0.06 -0.00 -0.01 0.00 -0.00 0.07 0.20 -0.01 0.15 -0.18 -0.04 -0.32 0.08 0.05 -0.31 0.08 -0.05 0.15 -0.18 0.05 -0.27 0.32 -0.01 -0.30 -0.29 0.02 -0.09 -0.00 -0.13 -0.04 -0.04 0.00 -0.02 0.02 0.01 -0.02 -0.03 0.03 0.14 -0.02 0.06 0.01 -0.08 -0.00 0.08 0.03 -0.01 -0.05 -0.03 -0.02 -0.11 0.03 0.01 -0.07 0.03 -0.02 0.06 -0.11 0.04 0.10 0.10 -0.10 -0.05 0.03 0.05 -0.02 0.09 0.02 0.10 0.11 -0.10 -0.15 -0.03 -0.04 -0.12 0.03 0.02 -0.13 0.03 0.00 -0.04 0.03 -0.04 -0.08 0.06 0.01 0.17 -0.12 0.24 0.19 0.18 -0.36 -0.41 -0.38 0.37 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.02 -0.05 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.01 -0.02 0.01 0.01 0.02 0.00 -0.01 0.01 0.01 -0.00 0.02 0.08 0.01 0.01 -0.02 -0.02 -0.01 -0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.02 0.01 -0.00 0.02 -0.04 -0.64 0.03 0.07 0.75 -0.06 -0.07 0.08 0.01 0.01 -0.00 0.01 -0.05 0.04 -0.01 -0.04 -0.03 -0.01 -0.17 -0.01 0.12 -0.08 0.02 0.05 0.25 -0.01 -0.06 -0.10 0.01 -0.03 -0.00 0.01 -0.03 0.00 -0.00 0.02 -0.12 -0.01 -0.07 -0.00 0.04 0.02 0.18 -0.02 -0.05 0.06 -0.01 -0.06 -0.02 0.02 -0.11 -0.10 0.01 -0.11 0.08 0.01 0.09 -0.03 -0.00 0.07 -0.03 0.01 -0.12 0.07 -0.02 0.09 0.19 0.01 0.09 0.33 -0.03 0.50 0.46 -0.31 0.02 0.02 -0.00 0.06 0.06 -0.02 0.03 -0.01 -0.03 -0.09 -0.08 -0.01 0.05 0.01 0.01 -0.00 0.06 0.00 -0.01 -0.02 0.00 0.03 -0.01 -0.00 0.02 -0.01 0.01 -0.03 0.00 -0.01 -0.08 -0.05 0.05 0.04 0.04 -0.02 -0.02 -0.03 -0.01 -0.02 0.00 0.02 0.02 -0.02 0.01 -0.00 0.01 0.00 0.07 -0.03 -0.01 0.05 -0.03 0.02 -0.00 0.00 -0.01 -0.03 0.12 0.02 -0.04 0.01 -0.01 -0.54 -0.53 0.59 0.07 0.03 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.17 0.01 -0.12 -0.03 0.00 0.00 0.01 -0.00 0.11 0.22 -0.01 0.03 0.00 -0.01 0.03 0.00 0.01 0.07 -0.04 0.00 -0.03 -0.05 -0.00 -0.17 0.02 0.01 -0.14 -0.02 0.00 0.02 0.00 -0.01 0.01 0.22 -0.01 0.34 -0.22 -0.13 -0.29 0.14 0.10 -0.30 0.14 -0.11 0.34 -0.21 0.13 0.15 -0.25 0.00 0.17 0.27 -0.02 -0.02 -0.01 -0.03 0.02 0.01 -0.00 -0.09 -0.05 -0.17 0.04 0.16 0.19 0.01 -0.01 0.01 -0.06 0.07 -0.01 -0.01 0.12 -0.01 -0.03 -0.07 0.00 -0.02 0.00 0.01 -0.02 0.00 -0.01 -0.00 0.02 0.01 0.09 -0.14 -0.04 -0.03 0.07 0.03 -0.04 -0.07 0.01 0.17 -0.18 0.05 -0.01 -0.07 -0.01 -0.13 0.08 0.06 0.08 -0.05 -0.04 0.10 -0.05 0.04 -0.14 0.08 -0.06 -0.01 0.12 -0.02 -0.01 0.13 -0.01 -0.34 -0.42 -0.59 -0.02 -0.02 0.00 0.06 -0.12 -0.16 -0.11 0.12 -0.05 0.18 0.10 -0.10 -0.05 -0.05 0.16 0.01 0.00 0.09 0.03 0.01 0.00 -0.03 0.01 0.03 -0.06 0.03 -0.01 0.08 -0.06 -0.10 0.12 0.09 0.52 -0.08 -0.02 -0.40 0.03 0.09 0.00 -0.12 -0.13 0.00 -0.06 0.00 0.10 -0.02 0.05 -0.04 -0.02 0.05 0.09 -0.20 0.07 -0.02 0.01 -0.05 -0.01 0.09 -0.15 0.20 0.11 0.16 0.05 -0.12 -0.28 0.20 0.01 0.00 -0.01 -0.02 0.02 0.03 0.02 -0.02 0.02 -0.04 -0.03 -0.10 0.00 0.02 -0.02 -0.00 0.01 0.09 -0.01 -0.00 0.01 -0.08 0.05 -0.07 0.10 -0.07 -0.06 -0.02 0.03 0.43 -0.02 -0.03 -0.12 0.01 -0.02 -0.40 -0.01 -0.02 0.23 0.05 0.04 -0.02 0.01 -0.01 -0.29 0.01 -0.15 0.08 -0.33 0.06 -0.16 0.37 -0.09 -0.12 -0.01 0.15 0.06 -0.02 0.05 0.27 -0.02 -0.03 0.02 0.03 0.06 -0.08 -0.01 -0.01 0.00 0.05 0.03 -0.04 0.04 0.04 -0.05 0.05 0.07 -0.09 0.00 -0.05 -0.11 0.00 0.02 -0.03 -0.01 -0.01 0.04 -0.04 0.02 -0.03 0.02 -0.05 -0.03 0.01 -0.04 0.19 0.03 0.04 -0.01 -0.02 0.01 0.16 0.04 0.05 -0.09 -0.19 -0.18 0.18 -0.10 -0.02 -0.15 0.20 -0.02 -0.32 -0.18 0.23 0.27 0.15 0.13 -0.42 0.11 0.20 0.37 0.04 -0.05 -0.03 0.05 0.09 -0.05 -0.07 -0.08 0.09 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.01 -0.03 0.03 -0.02 -0.03 -0.01 -0.00 -0.04 -0.00 -0.01 -0.01 0.05 0.02 0.01 -0.02 0.04 0.01 0.00 0.02 -0.03 0.04 0.00 0.06 0.01 -0.00 0.01 -0.02 0.00 0.05 -0.01 0.00 -0.03 -0.06 -0.04 0.04 0.10 0.02 -0.04 -0.16 -0.15 0.47 -0.12 -0.19 -0.43 -0.01 -0.19 0.40 -0.20 -0.12 -0.44 0.02 -0.05 -0.01 0.02 0.03 -0.02 -0.00 0.01 0.06 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 -0.00 -0.00 0.00 0.00 0.15 -0.15 0.05 -0.09 0.15 -0.06 -0.09 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.02 0.61 -0.34 0.30 -0.17 0.16 0.06 0.04 -0.16 -0.05 0.04 0.35 -0.31 -0.15 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.05 -0.11 0.00 -0.08 -0.03 0.07 -0.06 -0.05 -0.21 0.00 0.04 -0.16 0.00 -0.02 -0.03 -0.03 -0.01 0.05 -0.02 0.02 -0.04 0.04 -0.06 -0.01 -0.03 0.04 0.23 -0.02 -0.01 0.44 0.04 0.01 0.23 -0.02 -0.05 -0.25 0.25 0.24 -0.26 -0.00 -0.02 -0.23 0.12 -0.11 -0.05 -0.16 0.07 -0.03 0.29 -0.04 -0.16 -0.09 0.21 0.14 -0.05 0.08 -0.04 -0.06 -0.12 -0.03 0.08 0.04 -0.05 0.02 0.01 -0.00 0.00 0.07 0.08 -0.05 -0.02 -0.07 0.09 -0.08 0.00 -0.10 0.15 -0.00 -0.00 0.01 -0.00 0.19 -0.15 0.00 -0.10 0.03 0.16 -0.11 0.02 -0.16 0.12 0.06 -0.00 0.06 -0.12 0.00 0.00 0.01 -0.00 -0.04 -0.13 0.00 -0.05 0.02 -0.03 0.28 -0.15 0.00 -0.20 0.26 -0.03 0.03 0.13 0.38 0.02 0.11 -0.39 -0.20 0.26 0.01 -0.07 0.12 -0.00 -0.08 -0.11 0.00 0.04 0.13 0.18 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 0.00 0.00 0.04 0.00 -0.00 -0.00 0.00 0.01 0.22 -0.05 0.09 -0.04 0.05 -0.09 -0.04 -0.00 -0.00 -0.17 -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 -0.02 -0.48 0.31 -0.31 0.02 -0.33 0.09 -0.16 0.33 -0.09 -0.16 -0.31 0.31 0.00 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.12 -0.12 0.08 0.01 0.09 -0.15 0.03 0.00 0.16 -0.11 0.00 -0.02 -0.10 0.00 0.23 -0.06 -0.01 -0.04 0.04 0.21 -0.04 0.03 -0.20 -0.06 0.03 0.00 -0.21 0.15 -0.02 -0.00 -0.01 -0.00 -0.06 0.17 -0.00 0.06 0.04 0.06 0.42 -0.05 0.01 -0.02 0.04 0.19 -0.12 0.11 0.28 -0.14 0.09 -0.28 -0.01 0.02 -0.20 0.08 -0.29 0.01 0.08 0.05 -0.00 -0.03 -0.16 -0.18 0.00 0.01 -0.00 -0.00 0.08 0.10 -0.05 -0.01 -0.03 -0.06 0.27 -0.01 0.09 -0.16 0.01 -0.06 0.14 -0.01 0.04 -0.05 0.00 0.03 0.05 0.08 0.03 0.04 -0.08 -0.08 -0.07 -0.00 0.05 -0.15 0.02 -0.05 -0.03 0.00 0.02 -0.19 0.00 0.05 -0.03 -0.10 -0.13 -0.05 -0.00 0.23 -0.20 0.15 -0.29 0.09 0.04 -0.28 0.09 -0.04 0.22 -0.21 -0.14 0.11 -0.15 0.01 0.15 0.49 -0.02 -0.04 0.01 -0.04 0.02 0.01 -0.00 0.00 0.02 0.02 -0.01 -0.00 -0.01 0.01 0.05 -0.00 0.12 -0.03 -0.00 -0.07 -0.05 0.00 -0.02 0.06 -0.00 0.00 -0.06 -0.07 0.01 -0.06 0.08 0.08 0.08 -0.00 0.01 -0.04 0.00 -0.05 0.01 -0.00 -0.12 -0.03 0.00 0.00 -0.02 -0.01 0.25 0.07 -0.00 -0.43 0.31 -0.00 0.10 0.02 0.10 0.09 0.01 -0.10 -0.43 0.31 -0.01 0.12 -0.38 0.02 0.12 0.25 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 0.02 0.02 -0.00 0.05 -0.01 -0.00 -0.02 -0.02 0.00 0.02 0.01 -0.00 -0.08 0.03 0.02 -0.08 0.02 -0.02 0.01 0.02 -0.00 -0.00 -0.02 0.00 -0.01 0.00 0.00 -0.05 -0.01 0.00 0.00 -0.01 -0.00 0.10 0.01 -0.00 0.27 -0.12 -0.27 0.45 -0.24 -0.23 0.45 -0.22 0.23 0.28 -0.11 0.27 0.04 -0.12 0.01 0.04 0.07 -0.00 -0.00 0.00 -0.00 -0.03 -0.01 0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.08 -0.12 0.00 -0.03 0.07 -0.00 -0.13 0.02 -0.00 0.02 0.02 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.02 -0.00 0.04 0.01 0.00 -0.03 -0.01 0.00 0.32 0.02 -0.00 0.00 0.01 -0.01 0.13 0.03 -0.00 -0.04 0.05 -0.02 0.11 -0.04 0.01 0.11 -0.04 -0.01 -0.04 0.05 0.02 0.18 -0.53 0.02 0.26 0.64 -0.03 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 0.09 -0.03 -0.05 -0.09 0.02 -0.05 0.00 -0.00 -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 0.01 0.22 -0.24 0.13 0.20 -0.49 0.25 0.19 0.50 -0.24 0.20 0.25 -0.11 0.20 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.08 -0.01 0.04 0.02 0.01 -0.04 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.02 0.75 0.35 -0.21 -0.12 -0.18 0.07 -0.00 0.19 -0.07 0.00 -0.35 0.20 -0.13 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.05 -0.10 -0.16 0.05 -0.01 0.05 0.02 0.04 0.00 0.05 0.07 -0.00 -0.05 -0.00 -0.00 -0.03 -0.09 0.00 0.00 0.02 -0.02 0.01 0.02 0.02 0.06 0.01 0.00 0.02 -0.04 -0.03 -0.01 0.01 0.00 -0.03 -0.13 0.01 -0.06 0.19 0.12 -0.30 -0.10 0.01 0.10 -0.08 -0.02 -0.15 0.04 -0.06 -0.16 0.04 0.06 0.10 -0.08 0.02 0.06 -0.20 0.01 0.06 0.19 -0.01 0.23 0.36 0.63 0.00 0.00 0.00 0.03 0.04 0.07 -0.02 0.01 -0.03 0.01 -0.07 -0.00 0.11 0.15 -0.01 -0.06 -0.11 0.01 -0.07 -0.16 0.01 0.03 0.04 -0.00 0.03 0.04 -0.00 0.03 0.06 -0.00 0.01 0.03 0.01 0.02 0.05 -0.00 -0.09 0.06 -0.00 0.02 -0.09 -0.04 -0.51 -0.17 0.00 0.22 -0.17 0.02 -0.26 0.08 -0.05 -0.27 0.08 0.05 0.21 -0.17 -0.02 0.09 -0.39 0.02 0.06 0.07 -0.00 -0.10 -0.16 -0.28 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 -0.11 0.00 0.06 0.11 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.23 0.16 -0.02 -0.44 -0.10 0.16 0.45 0.11 -0.13 0.46 -0.17 -0.01 -0.44 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.02 -0.03 0.00 0.00 0.02 -0.00 0.12 -0.14 0.00 -0.05 0.07 -0.16 -0.04 0.07 0.16 0.01 0.00 -0.00 -0.05 -0.00 0.00 0.01 -0.01 0.00 0.03 0.01 -0.00 0.01 0.00 -0.01 0.62 -0.15 -0.00 0.03 0.04 -0.25 -0.32 0.10 -0.24 -0.32 0.12 0.24 0.03 0.05 0.25 -0.01 0.03 -0.00 0.01 0.02 -0.00 -0.03 -0.06 -0.10 0.00 0.00 -0.00 0.03 -0.01 0.02 -0.00 -0.01 -0.01 -0.23 0.08 0.00 0.06 0.08 -0.00 0.05 -0.02 0.00 0.10 0.00 -0.00 -0.03 -0.02 -0.02 -0.03 -0.02 0.02 0.26 -0.16 0.00 0.02 0.11 -0.00 -0.19 0.03 -0.00 0.07 -0.10 0.01 -0.01 0.03 0.01 -0.56 -0.01 0.00 -0.11 0.11 -0.10 0.07 -0.09 -0.11 0.07 -0.08 0.11 -0.11 0.11 0.10 -0.10 0.25 -0.01 -0.12 -0.29 0.01 -0.09 -0.21 -0.33 0.00 -0.00 0.00 -0.05 0.03 -0.02 -0.00 0.02 0.01 -0.13 -0.06 0.00 0.11 0.04 -0.00 0.04 -0.03 0.00 -0.04 -0.01 0.00 0.01 0.02 0.01 0.01 0.02 -0.01 -0.10 -0.04 0.00 0.25 0.04 0.00 -0.13 0.03 -0.00 -0.04 0.04 -0.00 0.02 -0.10 -0.04 0.56 -0.00 -0.01 0.06 -0.04 0.02 -0.04 0.04 0.03 -0.04 0.04 -0.03 0.06 -0.04 -0.02 -0.05 0.12 -0.01 -0.10 -0.25 0.01 0.16 0.36 0.52 -0.00 -0.00 0.00 -0.06 0.05 -0.01 0.03 0.02 0.06 -0.03 0.02 0.00 -0.05 -0.06 0.00 0.00 -0.01 0.00 0.09 -0.01 -0.00 -0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.08 0.05 -0.00 -0.09 -0.04 0.00 0.04 0.01 -0.00 0.02 0.10 -0.00 0.07 -0.16 -0.11 -0.52 -0.02 0.01 -0.07 0.08 -0.08 -0.01 -0.05 -0.09 -0.01 -0.04 0.09 -0.06 0.09 0.08 0.01 -0.01 0.00 0.01 -0.00 0.00 0.18 0.41 0.61 -0.00 -0.01 0.00 0.02 -0.03 -0.01 -0.03 -0.01 -0.05 -0.07 -0.06 0.00 0.01 -0.15 0.00 0.04 0.02 -0.00 0.09 -0.03 -0.00 0.01 -0.01 0.02 0.01 -0.02 -0.02 -0.06 0.26 -0.01 0.20 -0.13 0.00 -0.07 -0.03 0.00 0.00 0.13 -0.00 -0.04 0.12 0.09 -0.56 -0.04 0.01 -0.05 0.20 -0.21 -0.16 -0.10 -0.21 -0.17 -0.09 0.23 -0.05 0.23 0.21 -0.04 0.17 -0.01 -0.00 -0.04 0.00 -0.06 -0.15 -0.21 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.04 0.03 0.00 -0.04 -0.13 0.00 0.04 -0.03 0.00 -0.23 -0.07 0.01 0.01 0.03 0.04 0.00 0.03 -0.00 0.26 0.16 -0.01 -0.06 -0.11 -0.00 -0.10 0.09 -0.00 0.10 0.06 -0.00 -0.00 0.02 -0.00 0.47 -0.08 -0.01 0.19 -0.17 0.08 -0.01 0.05 0.06 0.18 0.14 -0.30 0.20 -0.40 -0.30 -0.02 0.08 -0.00 -0.06 -0.19 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 -0.01 -0.02 0.01 -0.05 0.02 -0.01 -0.06 0.03 0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.05 -0.01 0.02 0.05 -0.36 0.39 0.31 0.18 0.37 -0.29 -0.14 0.35 -0.00 0.32 0.33 -0.00 0.01 -0.00 -0.01 -0.02 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.02 -0.03 0.06 -0.00 -0.07 -0.04 0.00 -0.01 -0.11 0.00 0.07 0.03 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.07 -0.13 0.00 0.06 -0.15 0.00 0.10 0.39 -0.02 0.04 0.03 -0.00 -0.01 0.06 0.03 -0.01 0.04 -0.00 -0.04 0.03 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.04 0.03 0.02 0.25 -0.60 0.02 -0.25 -0.50 0.02 -0.02 -0.04 -0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.10 0.02 0.00 0.05 -0.02 0.11 0.05 -0.02 -0.11 0.04 -0.02 0.00 -0.04 0.03 -0.00 0.01 0.03 -0.00 0.01 -0.03 0.00 0.00 -0.02 -0.01 0.24 0.03 -0.00 0.03 0.32 -0.33 -0.32 -0.18 -0.32 -0.31 -0.16 0.33 0.03 0.34 0.30 0.01 -0.04 0.00 -0.01 -0.02 0.00 0.01 0.01 0.02 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.03 0.00 -0.03 -0.29 0.00 0.00 -0.22 -0.11 0.01 -0.08 0.01 0.00 -0.05 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.22 -0.03 -0.00 0.26 0.17 0.00 0.45 -0.05 -0.00 -0.22 -0.01 0.00 0.01 -0.00 0.05 0.19 -0.02 -0.00 0.06 -0.07 0.03 0.03 0.02 0.03 0.03 0.01 -0.03 0.06 -0.07 -0.03 -0.05 -0.03 0.00 0.26 0.56 -0.03 0.01 -0.01 -0.03 0.00 0.00 -0.00 0.00 0.01 0.00 0.02 0.01 0.02 0.04 -0.10 0.00 -0.04 -0.17 0.01 0.01 0.07 -0.00 0.03 -0.03 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 -0.06 0.25 -0.01 0.01 0.34 -0.00 -0.03 0.12 -0.01 0.04 -0.34 0.01 -0.01 -0.08 -0.04 -0.20 -0.03 0.00 0.01 -0.04 0.03 0.03 0.02 0.02 0.03 0.02 -0.03 0.01 -0.04 -0.02 0.29 -0.42 0.02 -0.33 -0.45 0.02 0.02 0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 -0.00 0.00 -0.03 0.00 0.00 -0.15 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.04 0.02 -0.00 -0.00 0.03 0.00 -0.01 0.14 -0.01 0.02 -0.07 0.00 -0.01 -0.01 -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 -0.42 0.60 -0.02 0.41 0.50 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.03 -0.33 0.00 -0.33 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.11 0.07 -0.02 -0.04 0.02 0.00 0.05 -0.04 0.00 0.56 -0.07 0.47 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 -0.02 0.00 0.09 0.25 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 0.31 0.32 0.22 -0.09 -0.39 0.22 0.11 0.44 0.21 -0.33 -0.33 0.27 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -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 0.04 -0.00 -0.33 -0.34 -0.23 0.10 0.44 -0.25 0.10 0.41 0.20 -0.30 -0.30 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 -0.09 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 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.98 -0.03 -0.03 -0.03 -0.03 -0.02 -0.08 0.05 -0.02 -0.08 -0.04 -0.03 -0.03 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 0.03 0.06 -0.00 -0.03 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.30 -0.30 -0.21 -0.10 -0.43 0.25 0.11 0.46 0.23 0.30 0.29 -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 -0.01 0.00 -0.03 -0.06 0.00 -0.03 -0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.15 -0.00 0.31 0.31 0.22 0.10 0.43 -0.25 0.10 0.43 0.22 0.29 0.29 -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 0.05 -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 -0.58 -0.32 0.02 0.63 -0.39 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 0.04 -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 0.75 -0.65 0.10 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.65 0.36 -0.02 0.56 -0.35 0.01 -0.00 0.00 -0.00 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 1926.76103 4085.48348 5663.53187 0.99999 -0.00371 -0.00268 0.00372 0.99999 0.00338 0.00267 -0.00339 0.99999 asymmetric 1 0.04495 0.02120 0.01529 0.93667 0.44174 0.31866 416483.9 53.30 62.20 74.77 103.35 170.69 198.17 247.60 251.05 365.38 377.45 450.53 500.33 517.32 543.81 683.72 709.39 746.62 825.87 868.48 939.21 971.87 991.26 1044.46 1132.16 1143.22 1177.11 1179.73 1244.32 1310.71 1354.42 1458.58 1472.76 1499.74 1540.58 1548.87 1613.19 1644.70 1662.03 1714.07 1747.66 1827.79 1855.32 1931.55 2061.27 2082.11 2082.45 2131.97 2134.16 2234.62 2277.19 2326.01 2488.28 4497.49 4501.69 4583.18 4621.51 4640.18 5138.06 5312.70 5314.79 0.158630 0.172055 0.172999 0.116653 -1084.651981 -1084.638557 -1084.637613 -1084.693959 107.966 48.524 118.591 0.000 0.000 0.000 0.889 2.981 41.972 0.889 2.981 32.167 106.188 42.562 44.452 1 0.594 1.982 5.411 2 0.595 1.980 5.105 3 0.596 1.977 4.741 4 0.598 1.967 4.102 5 0.609 1.934 3.123 6 0.614 1.916 2.835 7 0.626 1.877 2.412 8 0.627 1.874 2.387 9 0.665 1.756 1.703 10 0.670 1.742 1.646 11 0.701 1.649 1.346 12 0.725 1.580 1.176 13 0.734 1.556 1.124 14 0.748 1.517 1.047 15 0.832 1.305 0.723 16 0.849 1.265 0.676 17 0.874 1.208 0.612 18 0.930 1.087 0.497 19 0.962 1.024 0.443 0.220589e-53 -53.656416 -123.548464 0.203424e+20 19.308403 44.459241 0.755166e-68 -68.121958 -156.856604 1 0.558603e+01 0.747103 1.720268 2 0.478469e+01 0.679853 1.565420 3 0.397699e+01 0.599555 1.380526 4 0.287044e+01 0.457948 1.054464 5 0.172314e+01 0.236321 0.544150 6 0.147715e+01 0.169425 0.390115 7 0.117022e+01 0.068267 0.157191 8 0.115323e+01 0.061917 0.142568 9 0.767097e+00 -0.115150 -0.265143 10 0.739523e+00 -0.131048 -0.301750 11 0.602772e+00 -0.219847 -0.506216 12 0.531336e+00 -0.274631 -0.632361 13 0.509916e+00 -0.292501 -0.673509 14 0.479047e+00 -0.319622 -0.735956 15 0.353387e+00 -0.451749 -1.040191 16 0.335390e+00 -0.474449 -1.092460 17 0.311357e+00 -0.506742 -1.166817 18 0.267059e+00 -0.573393 -1.320286 19 0.246450e+00 -0.608271 -1.400595 0.696404e+05 4.842861 11.151101 1 0.610836e+01 0.785925 1.809658 2 0.531074e+01 0.725155 1.669731 3 0.450830e+01 0.654013 1.505920 4 0.341366e+01 0.533220 1.227784 5 0.229422e+01 0.360635 0.830392 6 0.205948e+01 0.313757 0.722453 7 0.177256e+01 0.248601 0.572426 8 0.175696e+01 0.244761 0.563584 9 0.141566e+01 0.150960 0.347597 10 0.139269e+01 0.143854 0.331237 11 0.128316e+01 0.108280 0.249323 12 0.122960e+01 0.089764 0.206690 13 0.121415e+01 0.084273 0.194047 14 0.119245e+01 0.076440 0.176010 15 0.111228e+01 0.046213 0.106409 16 0.110207e+01 0.042209 0.097189 17 0.108902e+01 0.037035 0.085277 18 0.106685e+01 0.028104 0.064712 19 0.105744e+01 0.024255 0.055850 0.100000e+01 0.000000 0.000000 0.122213e+09 8.087117 18.621274 0.239015e+07 6.378425 14.686866 F2 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8687 3.2623 -1.9083 4.2161 -85.2552 -67.6545 -92.4378 -1.0365 -7.4767 2.4941 -3.4727 14.1280 -10.6553 -1.0365 -7.4767 2.4941 -11.0552 34.0378 -2.9539 29.8644 -28.2511 -24.8820 -2.8464 2.2278 -10.9715 14.7070 -2829.7085 -896.1750 -228.9063 39.2076 -83.6909 -128.0652 19.3179 -8.8658 7.0207 -559.3278 -525.6596 -263.9412 49.7686 -37.1936 0.6150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1084.8106113 7.346E-9 1.473E-5 0.1586303 0.1720546 -1084.6385567 -1084.6376125 -1084.6939587 -1.9096111,9.8536,-7.9439889,3.1187192,4.8467276,-3.1092875 C01 [X(C8H8Cl1N3O2)] 0.3166103 -1.432767 -0.7735785 -1.1026268 -0.1318819 -0.0430011 -0.1241087 -0.1085779 0.0176525 -0.0796319 -0.0022819 -0.0453962 -0.5763383 0.0395333 0.1356892 -0.1876532 -1.4007217 0.7767158 0.2488273 0.5790608 -1.1536468 -1.1068982 0.294375 0.6787934 0.3524937 -1.0394605 -0.1630346 0.5510264 0.0474573 -1.250453 -1.900401 -0.1913176 -0.0349175 0.5425337 -1.0804922 -0.0517987 -0.0429465 0.0147842 -0.3682577 -1.4191606 -0.6619245 -0.066342 -0.3240032 -1.1476793 -0.0479357 -0.0522923 -0.0500309 -0.4288232 -0.5919867 -0.5344926 -0.0276343 -0.6953047 -2.1107318 -0.1004744 -0.0369471 -0.0966208 -0.7641402 -1.029677 0.230066 -0.0215407 0.6417515 -0.0563522 0.0075571 -0.0074035 -0.0084887 0.1266871 0.1951439 0.0106862 0.0667647 -0.333907 0.1232575 -0.0965582 0.3821502 -0.166992 -0.0992952 0.2252629 0.001452 -0.0477199 -0.3092021 0.0965395 0.0983432 -0.3908918 0.1853012 -0.098554 2.2692005 0.0034645 0.060141 -0.2197056 1.0291546 0.0382035 0.0639797 0.037117 0.2462805 0.906861 0.621655 0.0611344 0.3142333 0.6269067 0.065397 0.0418523 0.0184136 0.1123976 0.8026327 0.4649645 0.0351873 0.8116778 2.7648979 0.1647804 0.0516056 0.1673086 0.4087397 1.1625315 0.5594744 0.092796 -0.2723649 -1.1230965 -0.0696805 0.0865905 -0.0661738 -0.0667822 1.3139357 -0.468833 -0.9440766 -0.2423781 2.1721703 -0.575076 -0.8698571 -0.5980371 1.9854896 -0.0190907 0.0115206 -0.0035739 -0.0125384 -0.0834043 -0.0100642 -0.0044333 -0.0089747 0.1311677 -0.093871 -0.0541087 0.1089386 0.0146718 0.0656644 0.0238385 0.1014072 -0.0085431 0.0127825 0.0321554 -0.0694311 -0.0233695 -0.0240937 0.0204339 -0.1004077 0.0194595 -0.0762284 0.0016536 0.0326302 -0.0770409 0.0198169 -0.0271947 0.0032804 0.0997361 -0.0196276 0.0715913 0.018275 -0.0812502 -0.0452302 -0.1177071 0.0252799 0.0677776 -0.0182533 -0.1054026 0.0113542 -0.0013872 0.3560864 0.1236305 0.0062793 0.0631283 0.3045444 -0.0055289 0.0024135 -0.0026566 0.4163369 0.2262003 -0.1146791 -0.012605 -0.025518 0.3962886 -0.0026567 -0.0089896 -0.0067161 0.4216729 0.39866 -0.0118824 0.0769468 0.0322025 0.4796007 -0.0507551 0.0691112 -0.0406438 0.3952527 242.3850404|1.8092148|210.0452219|-4.5109985|1.9875816|131.7888477 -0.000001031 -0.000012076 -0.000015498 -0.000016876 -0.000012992 0.000038011 0.000005811 0.000002842 -0.000005239 -0.000017146 -0.000016687 -0.000008649 -0.000007008 0.000010698 -0.000013735 0.000000445 -0.000017901 0.000026500 0.000000445 0.000009330 -0.000011685 -0.000010642 -0.000004502 0.000020879 0.000001970 -0.000009035 -0.000000176 0.000007417 -0.000005032 0.000018333 -0.000004455 0.000026678 0.000009238 -0.000027528 0.000019163 -0.000016500 0.000048043 -0.000004613 0.000007601 0.000020851 -0.000026238 -0.000034250 -0.000007717 0.000001613 0.000003621 0.000001372 0.000008030 0.000015880 0.000004109 0.000007934 0.000004555 -0.000004742 0.000003540 -0.000002053 -0.000005228 0.000003788 -0.000000240 0.000010258 0.000007754 -0.000022701 0.000003895 0.000012743 -0.000016453 -0.000002243 -0.000005036 0.000002561 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:-2.8124,-.6002,-.1003;-.971,2.9887,-.8124;-2.1,2.3258,1.0236;.8583,1.0157,.0826;1.1107,-1.3483,-.011;-.6896,-2.7778,-.1451;3.062,.0766,.1081;3.9824,-.8641,-.6552;3.9392,-.9301,.8372;1.596,-.1057,.058;-.4751,.8506,.0545;-.2186,-1.5229,-.0583;-1.074,-.3886,-.0157;-1.2834,2.1183,.1523;3.3673,1.113,.1626;4.845,-.4132,-1.1309;3.5075,-1.6627,-1.2116;3.4346,-1.7733,1.2925;4.7718,-.5255,1.3999;-1.6768,-2.9766,-.1831;-.0359,-3.5463,-.1717;-1.4857,3.8057,-.6869; 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 scrf=(smd,Solvent=Water) 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:-2.8124,-.6002,-.1003;-.971,2.9887,-.8124;-2.1,2.3258,1.0236;.8583,1.0157,.0826;1.1107,-1.3483,-.011;-.6896,-2.7778,-.1451;3.062,.0766,.1081;3.9824,-.8641,-.6552;3.9392,-.9301,.8372;1.596,-.1057,.058;-.4751,.8506,.0545;-.2186,-1.5229,-.0583;-1.074,-.3886,-.0157;-1.2834,2.1183,.1523;3.3673,1.113,.1626;4.845,-.4132,-1.1309;3.5075,-1.6627,-1.2116;3.4346,-1.7733,1.2925;4.7718,-.5255,1.3999;-1.6768,-2.9766,-.1831;-.0359,-3.5463,-.1717;-1.4857,3.8057,-.6869; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/am #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction aminocyclopyrachlor CONF2 water 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 55 974.9653406462 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 -0.0192643388 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.096065 0.000000 3.214320 2.254928 0.000000 4.014862 2.835463 3.369438 0.000000 3.994799 4.877001 4.987735 2.379344 0.000000 3.041470 5.811764 5.422290 4.103500 2.302649 0.000000 5.916945 5.058849 5.704594 2.395542 2.419169 4.720813 0.000000 6.822598 6.277333 7.070306 3.719975 2.982721 5.074469 1.521467 0.000000 6.824389 6.495215 6.863445 3.721218 2.982441 5.079800 1.521413 1.494540 0.000000 4.438955 4.113688 4.528237 1.342562 1.335851 3.522131 1.478073 2.603593 2.603287 0.000000 2.755313 2.359848 2.399075 1.343908 2.711838 3.640161 3.621148 4.828387 4.823832 2.281251 0.000000 2.753436 4.635603 4.418387 2.761160 1.341447 1.343223 3.653480 4.294013 4.294186 2.305346 2.389915 0.000000 1.753285 3.471503 3.082270 2.390773 2.386200 2.423378 4.163923 5.118875 5.113995 2.686028 1.378100 1.421342 0.000000 3.129268 1.336255 1.212028 2.409859 4.216153 4.940979 4.801297 6.105377 6.085821 3.639549 1.506704 3.799563 2.521287 0.000000 6.418180 4.825902 5.665948 2.512117 3.343751 5.629484 1.081768 2.226242 2.226313 2.152546 3.852850 4.455867 4.691674 4.758076 0.000000 7.728749 6.745386 7.770235 4.405470 4.009242 6.098753 2.225808 1.083319 2.227365 3.473300 5.595163 5.293526 6.023231 6.753690 2.487195 0.000000 6.504295 6.469304 7.235189 3.983380 2.699121 4.471755 2.228318 1.082991 2.218265 2.773070 4.876557 3.902984 4.903487 6.253736 3.100428 1.832107 0.000000 6.507032 6.820273 6.892472 3.984945 2.698201 4.481549 2.228015 2.218210 1.083011 2.772201 4.868574 3.902903 4.894514 6.221270 3.100332 3.116401 2.507585 0.000000 7.731540 7.086816 7.449305 4.407475 4.008947 6.106268 2.225965 2.227451 1.083330 3.473077 5.588687 5.293823 6.016320 6.723921 2.487619 2.534395 3.116386 1.832151 0.000000 2.635180 6.039795 5.454409 4.736706 3.232765 1.007736 5.644737 6.059078 6.063690 4.360248 4.018448 2.062878 2.662568 5.121158 6.502859 7.071295 5.446214 5.454466 7.077994 0.000000 4.048966 6.632559 6.338021 4.655806 2.484241 1.009289 4.775011 4.855392 4.864527 3.814931 4.424540 2.034836 3.327644 5.809445 5.779482 5.878713 4.145469 4.163109 5.891448 1.737011 0.000000 4.638592 0.973779 2.343792 3.724319 5.810535 6.653594 5.934576 7.190861 7.360719 5.035005 3.209986 5.513154 4.267617 1.895367 5.614586 7.620649 7.423700 7.697582 7.891126 6.803762 7.511326 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:2.5868,1.4597,-.0768;1.9302,-2.5044,-.8719;2.7958,-1.5663,.9869;-.4172,-1.2014,.04;-1.378,.9747,-.0135;-.0987,2.8872,-.1037;-2.8024,-.9792,.0602;-3.9627,-.3485,-.6953;-3.9477,-.3027,.7985;-1.4616,-.3579,.0282;.8024,-.6372,.0283;-.1651,1.5469,-.0443;.9953,.7267,-.0135;1.9584,-1.6,.1113;-2.7774,-2.0602,.093;-4.6448,-1.0311,-1.1876;-3.7516,.5679,-1.2323;-3.7261,.6448,1.274;-4.6196,-.9531,1.3455;.781,3.3782,-.1281;-.9555,3.4203,-.123;2.6689,-3.1282,-.756; 0.9366710 0.4417448 0.3186600 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= 1.07D-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 -1084.81061130488 -1084.81061130 1 1.081211679369e+03 -4.502540256099e+03 1.361566550562e+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. PT90.400S Mon Sep 5 11:55:55 2022 -101.57538 -19.19002 -19.14262 -14.34471 -14.32440 -14.32269 -10.33687 -10.28454 -10.26094 -10.25439 -10.25371 -10.18564 -10.17543 -10.17515 -9.48978 -7.25450 -7.24449 -7.24429 -1.13458 -1.04802 -1.01572 -0.95429 -0.90382 -0.87763 -0.86229 -0.78652 -0.71615 -0.68010 -0.64610 -0.60476 -0.60278 -0.57473 -0.55095 -0.52513 -0.51387 -0.49607 -0.48738 -0.47453 -0.47126 -0.46502 -0.45490 -0.42147 -0.38663 -0.38562 -0.37323 -0.36564 -0.35802 -0.34212 -0.33495 -0.32421 -0.31424 -0.30578 -0.28010 -0.27192 -0.24605 -0.06847 -0.02947 -0.00735 -0.00395 0.00272 0.01456 0.02221 0.02836 0.03242 0.04335 0.04647 0.05208 0.06464 0.06781 0.07322 0.07996 0.08370 0.08607 0.09009 0.10300 0.10420 0.10861 0.11133 0.11423 0.12477 0.12748 0.12883 0.13926 0.14881 0.15349 0.15762 0.16229 0.16755 0.17155 0.17705 0.17843 0.18400 0.19039 0.19508 0.20141 0.20344 0.20803 0.21030 0.21358 0.21547 0.22179 0.22537 0.22877 0.23859 0.24799 0.24980 0.25049 0.25785 0.26247 0.26474 0.27262 0.27783 0.27995 0.28466 0.28864 0.29400 0.30154 0.30572 0.30623 0.31070 0.31369 0.32339 0.33014 0.33680 0.34086 0.34277 0.34919 0.35033 0.36286 0.37510 0.37927 0.39732 0.40133 0.42513 0.43384 0.44213 0.45703 0.46137 0.47638 0.48363 0.49130 0.50157 0.52979 0.53976 0.54187 0.55435 0.57425 0.57593 0.58686 0.59495 0.60677 0.61980 0.63333 0.63997 0.64234 0.64873 0.66776 0.67885 0.68681 0.69268 0.69758 0.70895 0.71264 0.72998 0.74108 0.75137 0.76097 0.76626 0.77585 0.80559 0.82659 0.83200 0.83439 0.84537 0.85835 0.86593 0.87453 0.88431 0.89738 0.90515 0.90928 0.92666 0.94092 0.95146 0.96201 0.96321 0.97034 0.98118 1.00232 1.01802 1.02296 1.05337 1.08969 1.09879 1.12249 1.13255 1.14599 1.14918 1.16985 1.18024 1.18614 1.19733 1.20165 1.22239 1.23248 1.24032 1.28369 1.29861 1.33194 1.35414 1.36418 1.36774 1.36907 1.39288 1.41929 1.42705 1.45156 1.48194 1.48391 1.51072 1.53709 1.54636 1.55429 1.57587 1.57992 1.59283 1.60932 1.61164 1.62554 1.65609 1.66570 1.68370 1.71195 1.71350 1.72201 1.76331 1.77421 1.78054 1.81027 1.81210 1.82295 1.83926 1.84502 1.84648 1.87638 1.91164 1.92328 1.94420 1.97300 1.99531 2.00403 2.03355 2.04788 2.06310 2.12905 2.14515 2.16304 2.17362 2.18439 2.22428 2.23040 2.24154 2.25003 2.26487 2.29748 2.30237 2.33555 2.35960 2.42763 2.44454 2.45130 2.45763 2.50752 2.53019 2.54313 2.56907 2.57194 2.58873 2.60375 2.61944 2.65015 2.66474 2.67511 2.70870 2.71437 2.75059 2.77121 2.77279 2.78192 2.79729 2.82794 2.84590 2.86407 2.89615 2.90536 2.91151 2.94111 2.94969 2.95737 2.97731 2.98272 3.00205 3.04314 3.05506 3.07771 3.09721 3.16034 3.18096 3.21150 3.26236 3.29277 3.29525 3.35260 3.40262 3.43197 3.47227 3.52845 3.56153 3.57619 3.64970 3.68305 3.69130 3.72829 3.81828 3.85923 3.86772 3.95118 3.96378 3.99658 4.04219 4.05512 4.18791 4.37544 4.38806 4.49189 4.55111 4.76448 4.86751 4.98045 5.03832 5.09780 5.13621 5.34179 5.38297 5.57993 5.82901 9.78825 23.62734 23.78260 23.86212 23.88751 23.91271 23.91432 24.03085 24.05440 25.82875 26.17761 26.69114 35.59154 35.67225 35.74307 49.85042 49.97491 215.78531 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 0.457569 -0.202617 -0.353459 -0.052189 -0.166169 -0.463616 -0.283763 -0.368980 -0.363848 0.011077 -0.457968 -0.117104 0.712313 -0.244693 0.188175 0.180647 0.176236 0.175044 0.180625 0.314610 0.339380 0.338729 -0.00000 -1.8687 3.2623 -1.9083 4.2161 -85.2552 -67.6545 -92.4378 -1.0365 -7.4767 2.4941 -3.4727 14.1280 -10.6553 -1.0365 -7.4767 2.4941 -11.0552 34.0378 -2.9539 29.8644 -28.2511 -24.8820 -2.8464 2.2278 -10.9715 14.7071 -2829.7084 -896.1750 -228.9063 39.2077 -83.6909 -128.0652 19.3179 -8.8658 7.0207 -559.3279 -525.6596 -263.9412 49.7686 -37.1936 0.6150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-09-05T00:00:00.000 0 Wavefunction aminocyclopyrachlor CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1084.8106113 RMSD=7.213e-09 Dipole=0.3166099,-1.4327656,-0.7735793 Quadrupole=-1.9096124,9.8536002,-7.9439878,3.1187248,4.8467312,-3.1092911 PG=C01[X(C8H8Cl1N3O2)] 0 -2.8124445743 -0.6001804514 -0.1003302785 0 -0.9709972854 2.9886663591 -0.8123700091 0 -2.0999778059 2.3257565953 1.0235641105 0 0.8583183038 1.015727017 0.0825974364 0 1.1106518624 -1.3483466609 -0.0110008778 0 -0.6895912933 -2.7778003745 -0.1450856931 0 3.061968946 0.0766321459 0.1080635998 0 3.9824251643 -0.8641026194 -0.6552460381 0 3.9391809961 -0.9301164759 0.8372093283 0 1.5960420326 -0.1057149878 0.0580002841 0 -0.4751044177 0.8505514458 0.054484184 0 -0.2185523346 -1.5228754674 -0.058294121 0 -1.0740307175 -0.3886113877 -0.0156809699 0 -1.2833607032 2.1183499636 0.1522826726 0 3.3672772444 1.112989675 0.1625872474 0 4.8450048494 -0.4132293669 -1.1309032695 0 3.5075172848 -1.6627215782 -1.2116090919 0 3.4345763212 -1.7733378785 1.2924729721 0 4.7717693162 -0.5254835148 1.3999452677 0 -1.6767830007 -2.9766486526 -0.1830778009 0 -0.0358815125 -3.5463169918 -0.1717484602 0 -1.485666918 3.8057425002 -0.6868810877 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 scrf=(smd,Solvent=Water) 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:-2.8124,-.6002,-.1003;-.971,2.9887,-.8124;-2.1,2.3258,1.0236;.8583,1.0157,.0826;1.1107,-1.3483,-.011;-.6896,-2.7778,-.1451;3.062,.0766,.1081;3.9824,-.8641,-.6552;3.9392,-.9301,.8372;1.596,-.1057,.058;-.4751,.8506,.0545;-.2186,-1.5229,-.0583;-1.074,-.3886,-.0157;-1.2834,2.1183,.1523;3.3673,1.113,.1626;4.845,-.4132,-1.1309;3.5075,-1.6627,-1.2116;3.4346,-1.7733,1.2925;4.7718,-.5255,1.3999;-1.6768,-2.9766,-.1831;-.0359,-3.5463,-.1717;-1.4857,3.8057,-.6869; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/am #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF2 water 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 55 974.9653406462 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 -0.0192643388 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.096065 0.000000 3.214320 2.254928 0.000000 4.014862 2.835463 3.369438 0.000000 3.994799 4.877001 4.987735 2.379344 0.000000 3.041470 5.811764 5.422290 4.103500 2.302649 0.000000 5.916945 5.058849 5.704594 2.395542 2.419169 4.720813 0.000000 6.822598 6.277333 7.070306 3.719975 2.982721 5.074469 1.521467 0.000000 6.824389 6.495215 6.863445 3.721218 2.982441 5.079800 1.521413 1.494540 0.000000 4.438955 4.113688 4.528237 1.342562 1.335851 3.522131 1.478073 2.603593 2.603287 0.000000 2.755313 2.359848 2.399075 1.343908 2.711838 3.640161 3.621148 4.828387 4.823832 2.281251 0.000000 2.753436 4.635603 4.418387 2.761160 1.341447 1.343223 3.653480 4.294013 4.294186 2.305346 2.389915 0.000000 1.753285 3.471503 3.082270 2.390773 2.386200 2.423378 4.163923 5.118875 5.113995 2.686028 1.378100 1.421342 0.000000 3.129268 1.336255 1.212028 2.409859 4.216153 4.940979 4.801297 6.105377 6.085821 3.639549 1.506704 3.799563 2.521287 0.000000 6.418180 4.825902 5.665948 2.512117 3.343751 5.629484 1.081768 2.226242 2.226313 2.152546 3.852850 4.455867 4.691674 4.758076 0.000000 7.728749 6.745386 7.770235 4.405470 4.009242 6.098753 2.225808 1.083319 2.227365 3.473300 5.595163 5.293526 6.023231 6.753690 2.487195 0.000000 6.504295 6.469304 7.235189 3.983380 2.699121 4.471755 2.228318 1.082991 2.218265 2.773070 4.876557 3.902984 4.903487 6.253736 3.100428 1.832107 0.000000 6.507032 6.820273 6.892472 3.984945 2.698201 4.481549 2.228015 2.218210 1.083011 2.772201 4.868574 3.902903 4.894514 6.221270 3.100332 3.116401 2.507585 0.000000 7.731540 7.086816 7.449305 4.407475 4.008947 6.106268 2.225965 2.227451 1.083330 3.473077 5.588687 5.293823 6.016320 6.723921 2.487619 2.534395 3.116386 1.832151 0.000000 2.635180 6.039795 5.454409 4.736706 3.232765 1.007736 5.644737 6.059078 6.063690 4.360248 4.018448 2.062878 2.662568 5.121158 6.502859 7.071295 5.446214 5.454466 7.077994 0.000000 4.048966 6.632559 6.338021 4.655806 2.484241 1.009289 4.775011 4.855392 4.864527 3.814931 4.424540 2.034836 3.327644 5.809445 5.779482 5.878713 4.145469 4.163109 5.891448 1.737011 0.000000 4.638592 0.973779 2.343792 3.724319 5.810535 6.653594 5.934576 7.190861 7.360719 5.035005 3.209986 5.513154 4.267617 1.895367 5.614586 7.620649 7.423700 7.697582 7.891126 6.803762 7.511326 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:2.5868,1.4597,-.0768;1.9302,-2.5044,-.8719;2.7958,-1.5663,.9869;-.4172,-1.2014,.04;-1.378,.9747,-.0135;-.0987,2.8872,-.1037;-2.8024,-.9792,.0602;-3.9627,-.3485,-.6953;-3.9477,-.3027,.7985;-1.4616,-.3579,.0282;.8024,-.6372,.0283;-.1651,1.5469,-.0443;.9953,.7267,-.0135;1.9584,-1.6,.1113;-2.7774,-2.0602,.093;-4.6448,-1.0311,-1.1876;-3.7516,.5679,-1.2323;-3.7261,.6448,1.274;-4.6196,-.9531,1.3455;.781,3.3782,-.1281;-.9555,3.4203,-.123;2.6689,-3.1282,-.756; 0.9366710 0.4417448 0.3186600 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= 1.07D-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 -1084.81061130488 -1084.81061130 1 1.081211679369e+03 -4.502540256099e+03 1.361566550562e+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 4.1750 296.97 0.1178 0.000 53 57 -0.10114 55 56 0.69398 -1084.65718326 2 Singlet-A 4.3217 286.89 0.0029 0.000 54 56 0.70125 3 Singlet-A 5.1468 240.90 0.0051 0.000 53 56 0.68751 4 Singlet-A 5.2707 235.23 0.0083 0.000 54 57 0.67700 5 Singlet-A 5.3711 230.83 0.0389 0.000 50 56 -0.25412 51 56 0.46740 51 58 0.12818 52 56 0.26866 54 57 -0.15789 54 58 -0.17828 55 58 -0.15783 6 Singlet-A 5.4364 228.06 0.2356 0.000 51 56 -0.14522 55 57 0.63681 55 58 -0.21767 7 Singlet-A 5.5814 222.14 0.0066 0.000 53 57 -0.10773 55 58 -0.35054 55 59 0.54164 55 60 -0.18067 8 Singlet-A 5.6560 219.21 0.0434 0.000 50 56 -0.15792 53 57 0.20384 55 57 0.20478 55 58 0.48486 55 59 0.35621 55 60 -0.10985 9 Singlet-A 5.6794 218.31 0.0040 0.000 49 56 0.16997 50 56 0.11677 51 56 -0.25549 52 56 0.59706 54 58 0.10862 10 Singlet-A 5.9362 208.86 0.0113 0.000 55 59 0.23238 55 60 0.63756 55 61 0.12684 PT2944.400S Mon Sep 5 12:02:07 2022 -101.57538 -19.19002 -19.14262 -14.34471 -14.32440 -14.32269 -10.33687 -10.28454 -10.26094 -10.25439 -10.25371 -10.18564 -10.17543 -10.17515 -9.48978 -7.25450 -7.24449 -7.24429 -1.13458 -1.04802 -1.01572 -0.95429 -0.90382 -0.87763 -0.86229 -0.78652 -0.71615 -0.68010 -0.64610 -0.60476 -0.60278 -0.57473 -0.55095 -0.52513 -0.51387 -0.49607 -0.48738 -0.47453 -0.47126 -0.46502 -0.45490 -0.42147 -0.38663 -0.38562 -0.37323 -0.36564 -0.35802 -0.34212 -0.33495 -0.32421 -0.31424 -0.30578 -0.28010 -0.27192 -0.24605 -0.06847 -0.02947 -0.00735 -0.00395 0.00272 0.01456 0.02221 0.02836 0.03242 0.04335 0.04647 0.05208 0.06464 0.06781 0.07322 0.07996 0.08370 0.08607 0.09009 0.10300 0.10420 0.10861 0.11133 0.11423 0.12477 0.12748 0.12883 0.13926 0.14881 0.15349 0.15762 0.16229 0.16755 0.17155 0.17705 0.17843 0.18400 0.19039 0.19508 0.20141 0.20344 0.20803 0.21030 0.21358 0.21547 0.22179 0.22537 0.22877 0.23859 0.24799 0.24980 0.25049 0.25785 0.26247 0.26474 0.27262 0.27783 0.27995 0.28466 0.28864 0.29400 0.30154 0.30572 0.30623 0.31070 0.31369 0.32339 0.33014 0.33680 0.34086 0.34277 0.34919 0.35033 0.36286 0.37510 0.37927 0.39732 0.40133 0.42513 0.43384 0.44213 0.45703 0.46137 0.47638 0.48363 0.49130 0.50157 0.52979 0.53976 0.54187 0.55435 0.57425 0.57593 0.58686 0.59495 0.60677 0.61980 0.63333 0.63997 0.64234 0.64873 0.66776 0.67885 0.68681 0.69268 0.69758 0.70895 0.71264 0.72998 0.74108 0.75137 0.76097 0.76626 0.77585 0.80559 0.82659 0.83200 0.83439 0.84537 0.85835 0.86593 0.87453 0.88431 0.89738 0.90515 0.90928 0.92666 0.94092 0.95146 0.96201 0.96321 0.97034 0.98118 1.00232 1.01802 1.02296 1.05337 1.08969 1.09879 1.12249 1.13255 1.14599 1.14918 1.16985 1.18024 1.18614 1.19733 1.20165 1.22239 1.23248 1.24032 1.28369 1.29861 1.33194 1.35414 1.36418 1.36774 1.36907 1.39288 1.41929 1.42705 1.45156 1.48194 1.48391 1.51072 1.53709 1.54636 1.55429 1.57587 1.57992 1.59283 1.60932 1.61164 1.62554 1.65609 1.66570 1.68370 1.71195 1.71350 1.72201 1.76331 1.77421 1.78054 1.81027 1.81210 1.82295 1.83926 1.84502 1.84648 1.87638 1.91164 1.92328 1.94420 1.97300 1.99531 2.00403 2.03355 2.04788 2.06310 2.12905 2.14515 2.16304 2.17362 2.18439 2.22428 2.23040 2.24154 2.25003 2.26487 2.29748 2.30237 2.33555 2.35960 2.42763 2.44454 2.45130 2.45763 2.50752 2.53019 2.54313 2.56907 2.57194 2.58873 2.60375 2.61944 2.65015 2.66474 2.67511 2.70870 2.71437 2.75059 2.77121 2.77279 2.78192 2.79729 2.82794 2.84590 2.86407 2.89615 2.90536 2.91151 2.94111 2.94969 2.95737 2.97731 2.98272 3.00205 3.04314 3.05506 3.07771 3.09721 3.16034 3.18096 3.21150 3.26236 3.29277 3.29525 3.35260 3.40262 3.43197 3.47227 3.52845 3.56153 3.57619 3.64970 3.68305 3.69130 3.72829 3.81828 3.85923 3.86772 3.95118 3.96378 3.99658 4.04219 4.05512 4.18791 4.37544 4.38806 4.49189 4.55111 4.76448 4.86751 4.98045 5.03832 5.09780 5.13621 5.34179 5.38297 5.57993 5.82901 9.78825 23.62734 23.78260 23.86212 23.88751 23.91271 23.91432 24.03085 24.05440 25.82875 26.17761 26.69114 35.59154 35.67225 35.74307 49.85042 49.97491 215.78531 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 0.457569 -0.202617 -0.353459 -0.052189 -0.166169 -0.463616 -0.283763 -0.368980 -0.363848 0.011077 -0.457968 -0.117104 0.712313 -0.244693 0.188175 0.180647 0.176236 0.175044 0.180625 0.314610 0.339380 0.338729 0.00000 -1.8687 3.2623 -1.9083 4.2161 -85.2552 -67.6545 -92.4378 -1.0365 -7.4767 2.4941 -3.4727 14.1280 -10.6553 -1.0365 -7.4767 2.4941 -11.0552 34.0378 -2.9539 29.8644 -28.2511 -24.8820 -2.8464 2.2278 -10.9715 14.7071 -2829.7084 -896.1750 -228.9063 39.2077 -83.6909 -128.0652 19.3179 -8.8658 7.0207 -559.3279 -525.6596 -263.9412 49.7686 -37.1936 0.6150 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-09-05T00:00:00.000 0 Electronic spectrum aminocyclopyrachlor CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1084.8106113 RMSD=7.833e-09 PG=C01 [X(C8H8Cl1N3O2)] 0 -2.8124445743 -0.6001804514 -0.1003302785 0 -0.9709972854 2.9886663591 -0.8123700091 0 -2.0999778059 2.3257565953 1.0235641105 0 0.8583183038 1.015727017 0.0825974364 0 1.1106518624 -1.3483466609 -0.0110008778 0 -0.6895912933 -2.7778003745 -0.1450856931 0 3.061968946 0.0766321459 0.1080635998 0 3.9824251643 -0.8641026194 -0.6552460381 0 3.9391809961 -0.9301164759 0.8372093283 0 1.5960420326 -0.1057149878 0.0580002841 0 -0.4751044177 0.8505514458 0.054484184 0 -0.2185523346 -1.5228754674 -0.058294121 0 -1.0740307175 -0.3886113877 -0.0156809699 0 -1.2833607032 2.1183499636 0.1522826726 0 3.3672772444 1.112989675 0.1625872474 0 4.8450048494 -0.4132293669 -1.1309032695 0 3.5075172848 -1.6627215782 -1.2116090919 0 3.4345763212 -1.7733378785 1.2924729721 0 4.7717693162 -0.5254835148 1.3999452677 0 -1.6767830007 -2.9766486526 -0.1830778009 0 -0.0358815125 -3.5463169918 -0.1717484602 0 -1.485666918 3.8057425002 -0.6868810877 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 scrf=(smd,Solvent=Water) 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:-2.8124,-.6002,-.1003;-.971,2.9887,-.8124;-2.1,2.3258,1.0236;.8583,1.0157,.0826;1.1107,-1.3483,-.011;-.6896,-2.7778,-.1451;3.062,.0766,.1081;3.9824,-.8641,-.6552;3.9392,-.9301,.8372;1.596,-.1057,.058;-.4751,.8506,.0545;-.2186,-1.5229,-.0583;-1.074,-.3886,-.0157;-1.2834,2.1183,.1523;3.3673,1.113,.1626;4.845,-.4132,-1.1309;3.5075,-1.6627,-1.2116;3.4346,-1.7733,1.2925;4.7718,-.5255,1.3999;-1.6768,-2.9766,-.1831;-.0359,-3.5463,-.1717;-1.4857,3.8057,-.6869; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group4/am #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point aminocyclopyrachlor CONF2 water 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 55 974.9653406462 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 -0.0192643388 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.096065 0.000000 3.214320 2.254928 0.000000 4.014862 2.835463 3.369438 0.000000 3.994799 4.877001 4.987735 2.379344 0.000000 3.041470 5.811764 5.422290 4.103500 2.302649 0.000000 5.916945 5.058849 5.704594 2.395542 2.419169 4.720813 0.000000 6.822598 6.277333 7.070306 3.719975 2.982721 5.074469 1.521467 0.000000 6.824389 6.495215 6.863445 3.721218 2.982441 5.079800 1.521413 1.494540 0.000000 4.438955 4.113688 4.528237 1.342562 1.335851 3.522131 1.478073 2.603593 2.603287 0.000000 2.755313 2.359848 2.399075 1.343908 2.711838 3.640161 3.621148 4.828387 4.823832 2.281251 0.000000 2.753436 4.635603 4.418387 2.761160 1.341447 1.343223 3.653480 4.294013 4.294186 2.305346 2.389915 0.000000 1.753285 3.471503 3.082270 2.390773 2.386200 2.423378 4.163923 5.118875 5.113995 2.686028 1.378100 1.421342 0.000000 3.129268 1.336255 1.212028 2.409859 4.216153 4.940979 4.801297 6.105377 6.085821 3.639549 1.506704 3.799563 2.521287 0.000000 6.418180 4.825902 5.665948 2.512117 3.343751 5.629484 1.081768 2.226242 2.226313 2.152546 3.852850 4.455867 4.691674 4.758076 0.000000 7.728749 6.745386 7.770235 4.405470 4.009242 6.098753 2.225808 1.083319 2.227365 3.473300 5.595163 5.293526 6.023231 6.753690 2.487195 0.000000 6.504295 6.469304 7.235189 3.983380 2.699121 4.471755 2.228318 1.082991 2.218265 2.773070 4.876557 3.902984 4.903487 6.253736 3.100428 1.832107 0.000000 6.507032 6.820273 6.892472 3.984945 2.698201 4.481549 2.228015 2.218210 1.083011 2.772201 4.868574 3.902903 4.894514 6.221270 3.100332 3.116401 2.507585 0.000000 7.731540 7.086816 7.449305 4.407475 4.008947 6.106268 2.225965 2.227451 1.083330 3.473077 5.588687 5.293823 6.016320 6.723921 2.487619 2.534395 3.116386 1.832151 0.000000 2.635180 6.039795 5.454409 4.736706 3.232765 1.007736 5.644737 6.059078 6.063690 4.360248 4.018448 2.062878 2.662568 5.121158 6.502859 7.071295 5.446214 5.454466 7.077994 0.000000 4.048966 6.632559 6.338021 4.655806 2.484241 1.009289 4.775011 4.855392 4.864527 3.814931 4.424540 2.034836 3.327644 5.809445 5.779482 5.878713 4.145469 4.163109 5.891448 1.737011 0.000000 4.638592 0.973779 2.343792 3.724319 5.810535 6.653594 5.934576 7.190861 7.360719 5.035005 3.209986 5.513154 4.267617 1.895367 5.614586 7.620649 7.423700 7.697582 7.891126 6.803762 7.511326 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:2.5868,1.4597,-.0768;1.9302,-2.5044,-.8719;2.7958,-1.5663,.9869;-.4172,-1.2014,.04;-1.378,.9747,-.0135;-.0987,2.8872,-.1037;-2.8024,-.9792,.0602;-3.9627,-.3485,-.6953;-3.9477,-.3027,.7985;-1.4616,-.3579,.0282;.8024,-.6372,.0283;-.1651,1.5469,-.0443;.9953,.7267,-.0135;1.9584,-1.6,.1113;-2.7774,-2.0602,.093;-4.6448,-1.0311,-1.1876;-3.7516,.5679,-1.2323;-3.7261,.6448,1.274;-4.6196,-.9531,1.3455;.781,3.3782,-.1281;-.9555,3.4203,-.123;2.6689,-3.1282,-.756; 0.9366710 0.4417448 0.3186600 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= 3.18D-06 NBF= 626 NBsUse= 625 1.00D-06 EigRej= 7.37D-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= 703 703 703 703 703 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -1084.81345142400 -1084.85917219627 -0.045720772266 -1084.85912998576 0.000042210510 -1084.85946418185 -0.000334196091 -1084.85950391297 -0.000039731116 -1084.85950647425 -0.000002561289 -1084.85950687127 -0.000000397021 -1084.85950689083 -0.000000019559 -1084.85950689374 -0.000000002906 -1084.85950689396 -0.000000000220 -1084.85950689396 -0.000000000004 -1084.85950689 11 1.080989064126e+03 -4.502658733079e+03 1.361858747197e+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. PT3151.300S Mon Sep 5 12:08:42 2022 -101.57245 -19.18897 -19.14048 -14.34300 -14.32221 -14.32044 -10.33304 -10.28132 -10.25827 -10.25131 -10.25071 -10.18400 -10.17424 -10.17398 -9.48697 -7.25096 -7.24209 -7.24183 -1.13039 -1.04401 -1.01160 -0.95104 -0.89992 -0.87411 -0.86023 -0.78335 -0.71309 -0.67745 -0.64326 -0.60230 -0.60209 -0.57179 -0.54875 -0.52278 -0.51190 -0.49366 -0.48535 -0.47219 -0.46941 -0.46340 -0.45337 -0.41979 -0.38562 -0.38441 -0.37214 -0.36506 -0.35673 -0.34054 -0.33362 -0.32296 -0.31311 -0.30522 -0.27942 -0.27046 -0.24491 -0.06747 -0.02867 -0.00538 -0.00422 0.00087 0.01361 0.02024 0.02765 0.03152 0.04153 0.04475 0.05100 0.06338 0.06662 0.07125 0.07844 0.08133 0.08602 0.08833 0.10194 0.10284 0.10534 0.11036 0.11234 0.12283 0.12493 0.12702 0.13540 0.14480 0.14643 0.15359 0.15729 0.16330 0.16965 0.17233 0.17463 0.17800 0.18736 0.19018 0.19539 0.19882 0.19982 0.20716 0.20919 0.21095 0.21543 0.22034 0.22423 0.23127 0.23873 0.24272 0.24353 0.24387 0.25228 0.25812 0.26156 0.26498 0.27149 0.27358 0.28091 0.28675 0.28823 0.29240 0.29433 0.29735 0.30128 0.30699 0.31060 0.31408 0.31905 0.32457 0.33283 0.33327 0.33624 0.34674 0.35543 0.36174 0.37026 0.37997 0.38609 0.39038 0.39160 0.40165 0.41441 0.41906 0.42411 0.42676 0.43693 0.44066 0.45094 0.45276 0.47010 0.47353 0.48994 0.49396 0.50127 0.51220 0.52279 0.52630 0.53334 0.53752 0.53911 0.54759 0.55815 0.55868 0.56513 0.57084 0.57434 0.58523 0.59457 0.59774 0.60197 0.60331 0.61571 0.61994 0.62791 0.63060 0.63638 0.64627 0.65117 0.66206 0.66570 0.66750 0.67461 0.67837 0.68582 0.69041 0.69182 0.69745 0.70558 0.70582 0.71656 0.72127 0.72705 0.72881 0.73673 0.75014 0.75861 0.76507 0.77715 0.78551 0.79711 0.81071 0.81863 0.82478 0.84337 0.85022 0.85832 0.85962 0.87867 0.89416 0.90573 0.91513 0.92356 0.92918 0.93375 0.94253 0.94563 0.96173 0.97841 0.98230 0.99282 1.00006 1.01044 1.02506 1.02894 1.03572 1.04582 1.05570 1.06648 1.07104 1.08158 1.08723 1.09379 1.10483 1.10593 1.11220 1.11618 1.12220 1.13634 1.14197 1.15093 1.15527 1.17013 1.17293 1.17976 1.19799 1.20462 1.20826 1.21896 1.22496 1.23084 1.24626 1.25106 1.25931 1.26430 1.26818 1.27311 1.28615 1.29799 1.30114 1.30451 1.31983 1.32916 1.33530 1.34130 1.36546 1.38179 1.38701 1.38978 1.40487 1.40876 1.41075 1.41476 1.42688 1.43961 1.44131 1.45729 1.46027 1.47193 1.48323 1.48731 1.49731 1.50160 1.51014 1.51743 1.53391 1.53898 1.54289 1.55963 1.57082 1.59057 1.60714 1.62328 1.62844 1.64273 1.65904 1.66748 1.68313 1.69793 1.70393 1.71398 1.74959 1.77533 1.78354 1.79150 1.81033 1.81611 1.82728 1.84312 1.84510 1.85172 1.87649 1.88997 1.91367 1.92561 1.94403 1.96113 1.97436 1.98040 2.00029 2.03431 2.04893 2.05593 2.08390 2.09427 2.11711 2.13422 2.14210 2.15982 2.17166 2.19511 2.20944 2.21130 2.21487 2.22440 2.23205 2.23511 2.25132 2.26100 2.27234 2.28580 2.28829 2.30629 2.31512 2.35076 2.35615 2.36834 2.38686 2.41586 2.44034 2.45472 2.49458 2.52058 2.52673 2.55583 2.60441 2.61902 2.64180 2.64436 2.65233 2.68131 2.69150 2.74180 2.77484 2.78386 2.79398 2.82728 2.84191 2.84721 2.85430 2.86787 2.87480 2.88034 2.90357 2.91033 2.91902 2.92759 2.94038 2.95042 2.96547 2.98580 2.98995 2.99588 3.00906 3.01838 3.02473 3.03814 3.05158 3.06374 3.08792 3.10321 3.11045 3.12045 3.13749 3.14022 3.16337 3.16950 3.19242 3.20896 3.22719 3.25131 3.27332 3.29151 3.30571 3.32682 3.34420 3.35153 3.37200 3.38784 3.39563 3.41746 3.42779 3.43398 3.44416 3.45751 3.47175 3.48008 3.49698 3.49829 3.50610 3.52640 3.53817 3.54310 3.55965 3.56896 3.58426 3.60459 3.62505 3.64825 3.67931 3.68696 3.70015 3.72509 3.74881 3.75383 3.79253 3.80472 3.83035 3.85204 3.87086 3.87924 3.92950 3.93720 3.94312 3.95993 3.96934 3.97837 3.98281 4.00252 4.01635 4.05425 4.06647 4.07635 4.09759 4.10568 4.12445 4.14274 4.14549 4.17996 4.19420 4.21297 4.22330 4.23804 4.25882 4.27936 4.30205 4.31409 4.32654 4.33047 4.35025 4.35809 4.39624 4.41005 4.41775 4.46396 4.47312 4.48809 4.50726 4.52396 4.52875 4.54683 4.55227 4.56061 4.58812 4.60676 4.62408 4.63774 4.69077 4.71003 4.72288 4.73638 4.80690 4.82987 4.84992 4.90455 4.92886 4.93774 4.96279 5.02276 5.03988 5.06410 5.08362 5.11651 5.12698 5.13325 5.16642 5.17229 5.20724 5.23391 5.26179 5.27976 5.30696 5.33556 5.33892 5.37194 5.40720 5.41686 5.43030 5.47445 5.48598 5.52489 5.55591 5.59613 5.62192 5.65795 5.69255 5.72241 5.73557 5.74925 5.77739 5.80787 5.85877 5.88857 6.00205 6.00864 6.04032 6.18443 6.24281 6.31773 6.34569 6.36675 6.54707 6.88162 6.93471 6.98070 7.04140 7.13239 7.16514 7.17511 7.18914 7.25944 7.29268 7.30922 7.31228 7.34815 7.36579 7.38752 7.43555 7.46148 7.49263 7.50537 7.54558 7.60549 7.60781 7.63741 7.64171 7.67149 7.70801 7.80525 7.87559 7.89698 7.89771 7.95140 7.97881 8.01930 8.05549 8.12773 8.17984 8.21524 8.32591 8.39414 8.43273 8.51524 8.55044 8.69412 8.94698 10.10331 10.22565 10.38162 10.42530 10.49587 10.50467 10.53631 10.70056 10.73395 10.74249 10.97830 11.11498 11.21620 11.24046 11.37057 11.71763 14.35242 14.36797 14.38088 14.44048 14.47474 14.65981 14.71958 14.85516 15.02051 15.21295 24.38283 24.48692 24.66649 24.69686 25.02884 25.15868 25.21786 25.52772 26.12971 27.05171 28.46243 36.14945 36.28981 36.35266 50.17421 50.45197 216.12419 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 -0.373733 -0.551451 -0.780625 -1.085020 -1.128122 -0.883672 0.074105 -0.328763 -0.321019 0.588023 0.583926 0.688849 0.883676 0.959924 0.146989 0.168150 0.176954 0.176579 0.168011 0.272353 0.259183 0.305682 -0.00000 -1.9683 3.2349 -1.9428 4.2560 -85.1991 -67.5035 -91.9340 -1.1296 -7.4322 2.6245 -3.6535 14.0420 -10.3885 -1.1296 -7.4322 2.6245 -11.3905 34.1040 -3.0920 29.0862 -27.5883 -24.5251 -2.3528 2.0863 -11.2731 14.7493 -2825.7284 -895.0026 -227.6135 36.7812 -82.0793 -127.9550 20.3436 -8.9002 7.2756 -561.9335 -524.1810 -262.1149 49.4200 -37.2089 0.2569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-09-05T00:00:00.000 0 Single Point aminocyclopyrachlor CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1084.8595069 RMSD=7.286e-09 Dipole=0.3573329,-1.4342304,-0.7868009 Quadrupole=-2.0764484,9.8264202,-7.7499718,3.0848027,4.7813747,-3.1959479 PG=C01 [X(C8H8Cl1N3O2)] 0 -2.8124445743 -0.6001804514 -0.1003302785 0 -0.9709972854 2.9886663591 -0.8123700091 0 -2.0999778059 2.3257565953 1.0235641105 0 0.8583183038 1.015727017 0.0825974364 0 1.1106518624 -1.3483466609 -0.0110008778 0 -0.6895912933 -2.7778003745 -0.1450856931 0 3.061968946 0.0766321459 0.1080635998 0 3.9824251643 -0.8641026194 -0.6552460381 0 3.9391809961 -0.9301164759 0.8372093283 0 1.5960420326 -0.1057149878 0.0580002841 0 -0.4751044177 0.8505514458 0.054484184 0 -0.2185523346 -1.5228754674 -0.058294121 0 -1.0740307175 -0.3886113877 -0.0156809699 0 -1.2833607032 2.1183499636 0.1522826726 0 3.3672772444 1.112989675 0.1625872474 0 4.8450048494 -0.4132293669 -1.1309032695 0 3.5075172848 -1.6627215782 -1.2116090919 0 3.4345763212 -1.7733378785 1.2924729721 0 4.7717693162 -0.5254835148 1.3999452677 0 -1.6767830007 -2.9766486526 -0.1830778009 0 -0.0358815125 -3.5463169918 -0.1717484602 0 -1.485666918 3.8057425002 -0.6868810877