Gaussian 16 GINC-BELVIS25 APULGAR Optimization chloridazon CONF1 gas EM64L-G16RevC.01 9-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 57 57 386 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(C10H8ClN3O)] C1[X(C10H8ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 213.57949999999988 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;3;4;5;2;16;17;18;19;20;21;22;23/rA:23nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1492,1.3885,.4123;-.2207,1.7688,.4014;.3447,-.3899,-.1128;.0218,-1.6511,-.3435;-3.573,-1.5411,-.229;1.7471,-.1343,-.0557;-.5781,.6407,.1555;2.5539,-1.0102,.6571;2.3045,.9498,-.7191;-1.9503,.2004,.1073;-2.3003,-1.0932,-.1477;-1.2126,-2.0009,-.3663;3.9229,-.8041,.7025;3.6746,1.1499,-.6625;4.4877,.2788,.0464;2.1128,-1.8552,1.1675;1.6851,1.633,-1.2798;-1.4015,-3.0473,-.5736;4.547,-1.4904,1.259;4.107,1.9952,-1.1808;5.5562,.4425,.0861;-4.3199,-.9422,.0752;-3.7521,-2.5274,-.2014; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4134025/Gau-28579.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4134025/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/chlor #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization chloridazon CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 2 0 0 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 -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 R24 1 2 3 3 3 4 5 5 5 6 6 7 8 8 9 9 10 11 12 13 13 14 14 15 10 7 4 6 7 12 11 22 23 8 9 10 13 16 14 17 11 12 18 15 19 15 20 21 1.7152 1.2087 1.3222 1.4266 1.4091 1.2832 1.3516 1.0046 1.0028 1.3879 1.3878 1.4419 1.3851 1.0813 1.3858 1.0793 1.3641 1.4334 1.0834 1.3864 1.0818 1.3865 1.0817 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 4 4 6 3 11 11 22 3 3 8 2 2 3 6 6 13 6 6 14 1 1 7 5 5 10 4 4 11 8 8 15 9 9 15 13 13 14 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 12 22 23 23 8 9 9 3 10 10 13 16 16 14 17 17 7 11 11 10 12 12 11 18 18 15 19 19 15 20 20 14 21 21 114.7061 124.8119 120.3395 119.8718 118.9677 119.5042 116.4394 118.6196 121.0371 120.3301 121.8509 124.9734 113.1754 119.8346 119.8972 120.2662 119.3644 120.8192 119.8158 116.5986 120.7103 122.6851 124.5503 119.6983 115.7372 123.6851 115.7463 120.5667 120.2211 119.5143 120.2633 120.657 119.2408 120.1021 119.5914 120.2165 120.1921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D45 D46 D47 D48 D49 D50 D51 D52 6 7 4 4 7 7 4 4 6 6 3 3 22 22 23 23 3 3 9 9 3 3 8 8 2 2 3 3 6 6 16 16 6 6 17 17 1 1 7 7 5 5 10 10 8 8 19 19 9 9 20 20 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 6 6 6 6 7 7 7 7 12 12 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 12 12 8 9 8 9 2 10 2 10 11 18 10 12 10 12 13 16 13 16 14 17 14 17 1 11 1 11 15 19 15 19 15 20 15 20 5 12 5 12 4 18 4 18 14 21 14 21 13 21 13 21 177.4621 1.807 -44.3134 134.3676 131.5537 -49.7653 177.5883 -2.22 2.1623 -177.646 -0.2428 179.2533 -11.6263 169.8044 -165.5229 15.9078 178.4573 -1.022 -0.2333 -179.7126 -178.6962 1.0254 -0.0377 179.684 0.541 -178.5741 -179.6577 1.2271 0.4499 -179.9575 179.9273 -0.4801 0.0943 179.9614 -179.6302 0.2369 2.3518 -179.0278 -178.5685 0.0519 178.0548 -1.4182 -0.6371 179.8899 -0.3932 179.6866 -179.9827 0.0971 0.1202 -179.9596 -179.7458 0.1745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 386 A 621 401 1039.9582161569 23 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= 386 RedAO= T EigKep= 1.73D-06 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Berny optimization. local minimum Step number 10 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00438 0.01452 0.01564 0.01686 0.01948 0.02042 0.02097 0.02176 0.02239 0.02262 0.02266 0.02268 0.02270 0.02271 0.02279 0.02281 0.02295 0.02350 0.02611 0.04852 0.15229 0.15695 0.16000 0.16000 0.16007 0.16026 0.16056 0.16109 0.18682 0.22004 0.22024 0.22598 0.23579 0.24377 0.24976 0.25004 0.25227 0.27060 0.29421 0.35226 0.35625 0.35780 0.35785 0.35856 0.35921 0.36289 0.38557 0.40718 0.42222 0.43347 0.44743 0.46639 0.47090 0.47766 0.47902 0.48302 0.48569 0.49599 0.52813 0.54150 0.64080 0.69917 0.99122 -6.04899176e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A37 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 D45 D46 D47 D48 D49 D50 D51 D52 3.29287 2.30084 2.53281 2.72237 2.70438 2.44857 2.58215 1.90500 1.90215 2.63438 2.63451 2.73693 2.63071 2.04529 2.63075 2.04170 2.59535 2.71510 2.05050 2.63408 2.04833 2.63478 2.04815 2.04836 2.00429 2.18045 2.09642 2.07775 2.07051 2.07595 2.03273 2.07432 2.10293 2.10572 2.11863 2.19194 1.97261 2.08755 2.08614 2.10945 2.08185 2.09496 2.10627 2.03996 2.10326 2.13981 2.17076 2.08355 2.02841 2.16664 2.01867 2.09783 2.09806 2.08654 2.09857 2.10359 2.08283 2.09677 2.08959 2.09689 2.09670 3.10637 0.03323 -0.76358 2.35580 2.31315 -0.85066 3.09429 -0.04317 0.02451 -3.11295 -0.00373 3.12692 -0.22582 2.95004 -2.87701 0.29885 3.11477 -0.01664 -0.00456 -3.13598 -3.11818 0.03888 0.00079 -3.12533 0.01202 -3.11073 -3.13391 0.02653 0.00586 -3.14139 3.13714 -0.01011 0.00170 -3.14046 3.12773 -0.01443 0.05029 -3.12458 -3.11081 -0.00250 3.09924 -0.03094 -0.01083 -3.14101 -0.00341 3.13619 -3.13930 0.00029 -0.00040 -3.14000 -3.14143 0.00217 -0.00002 0.00002 0.00008 0.00003 -0.00007 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00004 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00006 -0.00005 -0.00008 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00003 0.00004 0.00001 0.00003 -0.00001 -0.00001 -0.00015 -0.00012 0.00029 0.00033 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00005 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00010 0.00005 0.00014 0.00009 -0.00024 -0.00001 0.00003 -0.00002 -0.00002 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00005 -0.00004 -0.00000 -0.00001 -0.00000 -0.00003 -0.00000 -0.00000 -0.00007 0.00001 0.00007 -0.00006 -0.00000 0.00004 0.00007 -0.00007 0.00002 0.00005 0.00002 -0.00009 0.00008 -0.00003 -0.00000 0.00003 -0.00004 -0.00000 0.00004 0.00002 0.00004 -0.00006 0.00002 -0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00015 -0.00014 -0.00016 -0.00002 -0.00003 0.00018 0.00024 0.00003 0.00010 -0.00002 -0.00001 0.00032 0.00029 0.00006 0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00004 0.00006 0.00002 0.00004 -0.00003 -0.00012 -0.00010 -0.00019 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00006 -0.00005 -0.00003 0.00004 0.00006 0.00008 0.00007 0.00006 0.00005 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00003 -0.00013 0.00007 0.00015 0.00011 -0.00027 -0.00001 0.00006 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00006 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00008 0.00002 0.00006 -0.00008 -0.00006 -0.00001 -0.00001 -0.00008 0.00002 0.00006 0.00002 -0.00011 0.00009 -0.00004 -0.00001 0.00004 -0.00005 -0.00001 0.00005 0.00003 0.00007 -0.00009 0.00001 -0.00007 0.00005 0.00002 0.00002 -0.00004 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00017 -0.00013 -0.00015 0.00001 -0.00001 0.00020 0.00029 0.00005 0.00013 -0.00003 -0.00002 0.00016 0.00017 0.00035 0.00036 -0.00002 -0.00002 0.00000 0.00000 0.00005 0.00008 0.00002 0.00006 -0.00004 -0.00015 -0.00013 -0.00023 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00006 -0.00007 -0.00002 -0.00003 0.00009 0.00008 0.00006 0.00005 0.00007 0.00006 0.00003 0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 3.29274 2.30091 2.53295 2.72247 2.70411 2.44856 2.58222 1.90499 1.90214 2.63437 2.63447 2.73698 2.63069 2.04527 2.63076 2.04169 2.59529 2.71506 2.05050 2.63407 2.04833 2.63475 2.04814 2.04835 2.00422 2.18047 2.09649 2.07767 2.07045 2.07593 2.03272 2.07424 2.10295 2.10578 2.11865 2.19182 1.97270 2.08751 2.08613 2.10949 2.08180 2.09496 2.10632 2.03999 2.10333 2.13972 2.17077 2.08348 2.02846 2.16665 2.01868 2.09779 2.09805 2.08656 2.09856 2.10360 2.08282 2.09677 2.08961 2.09688 2.09670 3.10636 0.03306 -0.76371 2.35564 2.31316 -0.85067 3.09449 -0.04289 0.02455 -3.11282 -0.00376 3.12690 -0.22566 2.95021 -2.87666 0.29921 3.11475 -0.01666 -0.00456 -3.13597 -3.11813 0.03896 0.00082 -3.12528 0.01198 -3.11088 -3.13404 0.02629 0.00583 -3.14141 3.13711 -0.01013 0.00168 -3.14050 3.12767 -0.01451 0.05027 -3.12461 -3.11071 -0.00242 3.09930 -0.03089 -0.01076 -3.14095 -0.00338 3.13620 -3.13928 0.00029 -0.00040 -3.13998 -3.14141 0.00220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.000526 0.000141 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.024491e-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 R24 1 2 3 3 3 4 5 5 5 6 6 7 8 8 9 9 10 11 12 13 13 14 14 15 10 7 4 6 7 12 11 22 23 8 9 10 13 16 14 17 11 12 18 15 19 15 20 21 1.7425 1.2176 1.3403 1.4406 1.4311 1.2957 1.3664 1.0081 1.0066 1.3941 1.3941 1.4483 1.3921 1.0823 1.3921 1.0804 1.3734 1.4368 1.0851 1.3939 1.0839 1.3943 1.0838 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 4 4 6 3 11 11 22 3 3 8 2 2 3 6 6 13 6 6 14 1 1 7 5 5 10 4 4 11 8 8 15 9 9 15 13 13 14 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 12 22 23 23 8 9 9 3 10 10 13 16 16 14 17 17 7 11 11 10 12 12 11 18 18 15 19 19 15 20 20 14 21 21 114.8376 124.9306 120.1163 119.0463 118.6315 118.9429 116.4666 118.8496 120.4892 120.6488 121.3886 125.5889 113.0221 119.6077 119.5271 120.8626 119.2811 120.0325 120.6803 116.881 120.5081 122.602 124.3752 119.3787 116.2192 124.1392 115.661 120.1969 120.2098 119.55 120.2394 120.5269 119.3371 120.136 119.7249 120.1432 120.1318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 D51 6 7 4 4 7 7 4 4 6 6 3 3 22 22 23 23 3 3 9 9 3 3 8 8 2 2 3 3 6 6 16 16 6 6 17 17 1 1 7 7 5 5 10 10 8 8 19 19 9 9 20 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 6 6 6 6 7 7 7 7 12 12 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 12 12 8 9 8 9 2 10 2 10 11 18 10 12 10 12 13 16 13 16 14 17 14 17 1 11 1 11 15 19 15 19 15 20 15 20 5 12 5 12 4 18 4 18 14 21 14 21 13 21 13 177.982 1.9037 -43.7497 134.9772 132.5337 -48.7394 177.2896 -2.4737 1.4042 -178.3591 -0.2137 179.1594 -12.9386 169.0246 -164.8404 17.1228 178.4633 -0.9534 -0.2615 -179.6782 -178.6584 2.2278 0.0454 -179.0684 0.6888 -178.2318 -179.5597 1.5198 0.3359 -179.9882 179.7446 -0.5795 0.0976 -179.9348 179.2055 -0.827 2.8814 -179.0255 -178.2361 -0.143 177.5733 -1.7729 -0.6206 -179.9668 -0.1952 179.6902 -179.8689 0.0165 -0.0232 -179.9085 -179.9905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0206067450 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57949999999988 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;3;4;5;2;16;17;18;19;20;21;22;23/rA:23nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1492,1.3885,.4123;-.2207,1.7688,.4014;.3447,-.3899,-.1128;.0218,-1.6511,-.3435;-3.573,-1.5411,-.229;1.7471,-.1343,-.0557;-.5781,.6406,.1555;2.5539,-1.0102,.6571;2.3045,.9498,-.7191;-1.9502,.2004,.1073;-2.3003,-1.0932,-.1477;-1.2126,-2.0009,-.3663;3.9229,-.8041,.7025;3.6746,1.1499,-.6625;4.4876,.2788,.0464;2.1128,-1.8552,1.1675;1.6851,1.633,-1.2798;-1.4015,-3.0473,-.5736;4.547,-1.4904,1.259;4.107,1.9952,-1.1808;5.5562,.4425,.0861;-4.3199,-.9422,.0752;-3.7521,-2.5274,-.2014; 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1.3156117 0.3154890 0.2651476 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= 399 399 399 399 399 MxSgAt= 23 MxSgA2= 23. 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= 386 RedAO= T EigKep= 1.82D-06 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 399 399 399 399 399 MxSgAt= 23 MxSgA2= 23. 1 -8.26103629e-01 1.72050019e+00 8.72975719e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.009990703 0.009288637 0.002429416 0.006495422 0.016261769 0.003603622 0.003929529 0.003567714 -0.000395472 0.010029535 -0.013101437 -0.002980921 -0.009713239 -0.003156293 -0.001473475 0.004145676 0.001243699 0.000597622 -0.008092147 -0.003867779 -0.001237008 -0.001029408 -0.004578201 0.003370584 -0.002157801 0.003538493 -0.004008812 0.003690065 -0.000243662 -0.000623484 0.006866053 -0.003469466 -0.000156357 -0.010416666 -0.004871160 -0.000669927 0.002916876 -0.003281047 0.002887968 0.001928298 0.004248778 -0.002529101 0.005345736 0.000775263 0.000129372 -0.001195452 -0.000384903 0.000018531 -0.002193194 0.000246311 0.000692835 -0.000972405 -0.001272316 -0.000273472 0.000936224 -0.001006728 0.000824715 0.000640040 0.001231233 -0.000810846 0.001569912 0.000263880 0.000079297 -0.002380613 0.001813788 0.000743327 -0.000351738 -0.003246573 -0.000218413 0.016261769 0.004542314 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1085.75408351989 -1085.75408465141 -0.000001131516 -1085.75408461764 0.000000033768 -1085.75408467322 -0.000000055584 -1085.75408467735 -0.000000004130 -1085.75408467754 -0.000000000185 -1085.75408467758 -0.000000000047 -1085.75408467767 -0.000000000086 -1085.75408467768 -0.000000000010 -1085.75408468 9 1.082123287568e+03 -4.614743841928e+03 1.415082518394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774541299 LenY= 3774380057 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) PT20845.400S Fri Sep 9 23:45:22 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 23 Cl O N N N C C C C C C C C C C H H H H H H H H 0.221563 -0.256511 0.320334 -0.007518 -0.268610 -0.805264 -1.652860 0.638242 0.220431 1.798394 -0.630183 -0.046101 -0.380447 -0.356702 -0.044032 0.126988 0.138834 0.129912 0.126233 0.128263 0.125757 0.227766 0.245511 -0.00000 -101.56852 -19.09505 -14.41296 -14.38092 -14.36501 -10.29274 -10.26605 -10.24765 -10.23616 -10.22579 -10.18444 -10.18269 -10.18249 -10.18148 -10.18095 -9.48281 -7.24748 -7.23766 -7.23724 -1.08008 -1.03093 -0.97207 -0.89213 -0.88277 -0.84891 -0.79187 -0.75856 -0.75600 -0.67997 -0.67580 -0.62082 -0.61623 -0.59309 -0.55725 -0.54718 -0.51657 -0.50573 -0.49223 -0.47392 -0.45692 -0.44537 -0.44071 -0.43522 -0.43076 -0.40774 -0.39406 -0.37588 -0.37215 -0.35876 -0.34302 -0.33196 -0.33059 -0.29111 -0.27100 -0.26115 -0.24901 -0.23783 -0.07105 -0.02425 -0.02042 -0.01922 -0.00722 -0.00043 0.00610 0.02259 0.02661 0.02981 0.04162 0.04427 0.04761 0.05791 0.05997 0.06397 0.07324 0.07392 0.08365 0.08721 0.09312 0.10093 0.10521 0.11039 0.11570 0.11909 0.12082 0.12588 0.12976 0.13696 0.14125 0.14439 0.14758 0.15286 0.15389 0.15784 0.16206 0.16511 0.16953 0.18028 0.18432 0.18709 0.19015 0.19468 0.19684 0.20244 0.20509 0.20828 0.20976 0.21379 0.21801 0.22391 0.22800 0.23221 0.23497 0.23720 0.24489 0.24784 0.25061 0.25995 0.26183 0.26634 0.26855 0.27682 0.28081 0.28368 0.29330 0.29473 0.30195 0.30529 0.31145 0.31468 0.32480 0.32784 0.33478 0.33859 0.35418 0.35638 0.36154 0.36410 0.37109 0.38148 0.39354 0.40448 0.43803 0.44873 0.45809 0.46075 0.47430 0.47585 0.50447 0.51044 0.52869 0.53203 0.54316 0.54702 0.55342 0.56150 0.56866 0.57588 0.57666 0.58936 0.59977 0.60457 0.62207 0.63104 0.63857 0.64472 0.65756 0.66506 0.67043 0.68054 0.69086 0.69519 0.69931 0.71234 0.71786 0.72703 0.74240 0.74954 0.76164 0.77283 0.78492 0.79342 0.80398 0.82249 0.82623 0.82660 0.84381 0.84828 0.85374 0.85429 0.86002 0.86879 0.87337 0.87893 0.89211 0.89449 0.90295 0.91274 0.92117 0.94033 0.94719 0.96134 0.96608 0.98579 0.99360 1.00735 1.01705 1.02648 1.04002 1.05810 1.07322 1.07920 1.09096 1.10117 1.12360 1.14142 1.14423 1.19731 1.20847 1.22640 1.23619 1.24580 1.27172 1.28043 1.29947 1.30785 1.31884 1.34417 1.37121 1.40035 1.43939 1.45697 1.47747 1.49778 1.50234 1.51611 1.52366 1.54127 1.55719 1.56681 1.57405 1.57939 1.59413 1.60238 1.62957 1.64087 1.65032 1.65700 1.67925 1.71324 1.73131 1.74279 1.74999 1.77043 1.77957 1.79798 1.80588 1.82638 1.82838 1.85877 1.87282 1.88268 1.91820 1.91888 1.93651 1.94928 1.95204 1.96639 1.97711 1.99690 2.00360 2.01877 2.02512 2.05025 2.05797 2.07962 2.09402 2.11070 2.14298 2.18362 2.24796 2.26569 2.27550 2.28528 2.31988 2.33378 2.34853 2.38111 2.38981 2.40395 2.41567 2.44302 2.45043 2.50147 2.53538 2.53826 2.56199 2.58653 2.61593 2.62612 2.64106 2.65217 2.68113 2.69307 2.69891 2.70654 2.71244 2.72421 2.74112 2.75479 2.77337 2.79256 2.80446 2.81177 2.81740 2.83669 2.85321 2.86332 2.87231 2.89731 2.91064 2.91356 2.93607 2.95335 2.96513 2.97294 2.99815 3.01782 3.09463 3.10877 3.15378 3.16980 3.19384 3.27450 3.32767 3.35233 3.35800 3.37953 3.39378 3.46702 3.49177 3.50763 3.53555 3.59618 3.63724 3.68270 3.70850 3.82330 3.84206 3.87721 3.89812 3.98867 4.00735 4.01999 4.04706 4.14382 4.15361 4.18903 4.33676 4.55520 4.73971 4.84820 4.96409 5.02976 5.10360 5.26111 5.50134 5.81615 9.78962 23.58493 23.66658 23.89213 23.95027 23.96175 23.97494 24.03005 24.07285 24.09803 24.19549 25.83780 26.20381 26.65972 35.51552 35.57901 35.62999 50.06423 215.78433 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 23 Cl O N N N C C C C C C C C C C H H H H H H H H 0.237787 -0.253965 0.323481 -0.019892 -0.268536 -0.765706 -1.698954 0.577955 0.254892 1.879456 -0.675955 -0.059105 -0.378318 -0.369075 -0.048507 0.129352 0.142558 0.132939 0.128144 0.130120 0.127362 0.229473 0.244495 -0.00000 -8.14315668e-01 1.71682369e+00 7.61622917e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0698 4.3637 0.1936 4.8336 -71.6478 -93.0056 -95.6102 -11.7486 0.3588 -5.7123 15.1068 -6.2511 -8.8557 -11.7486 0.3588 -5.7123 -48.9781 24.3863 -2.5349 -28.5192 25.0821 -11.9288 -4.9378 -4.4921 3.6727 -12.8764 -3539.0629 -918.2294 -227.2193 -132.6061 10.7101 -72.2542 -8.9303 5.7260 -5.4163 -742.3594 -765.6570 -194.5921 -48.5527 -0.6093 10.7459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1085.7540847 6.438E-9 2.69E-5 10.8365971,-3.9455839,-6.8910132,9.0410547,-0.0047476,-4.2389534 C01 [X(C10H8Cl1N3O1)] -0.7771717 -1.7305992 -0.1320026 0.000016309 -0.000013287 -0.000004036 -0.000001178 0.000019199 0.000003969 -0.000055146 0.000140391 0.000039451 -0.000017571 -0.000077687 -0.000016573 -0.000023255 -0.000023603 0.000005033 0.000043626 0.000008931 -0.000007229 0.000027955 -0.000094848 -0.000029090 -0.000001265 -0.000008218 0.000004524 -0.000004770 0.000003532 -0.000004944 -0.000014352 0.000002297 0.000009386 0.000040239 0.000020846 0.000001068 -0.000022849 0.000014973 0.000003267 -0.000003845 0.000007603 -0.000005862 0.000008104 -0.000014089 0.000009824 -0.000013556 0.000002774 -0.000004333 0.000001179 0.000007116 -0.000002643 0.000003577 -0.000006659 0.000003605 -0.000000250 0.000001100 0.000000606 0.000002049 0.000004813 -0.000000766 0.000001181 -0.000003848 -0.000001313 -0.000001645 -0.000000886 -0.000000067 0.000010489 0.000001776 -0.000006275 0.000004974 0.000007773 0.000002398 213.57949999999988 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;3;4;5;2;16;17;18;19;20;21;22;23/rA:23nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1874,1.4158,.3874;-.2114,1.7805,.4041;.3492,-.4048,-.1019;.0199,-1.684,-.3289;-3.603,-1.541,-.2499;1.7651,-.1451,-.0461;-.5847,.648,.1579;2.5828,-1.024,.6627;2.3099,.9517,-.7124;-1.9637,.2095,.0979;-2.3154,-1.0945,-.1512;-1.2322,-2.0161,-.3557;3.9572,-.806,.7001;3.6851,1.163,-.6649;4.5121,.2883,.0387;2.1412,-1.8725,1.169;1.6653,1.6349,-1.2462;-1.4366,-3.0624,-.5578;4.5921,-1.4901,1.2513;4.1094,2.0159,-1.1817;5.5818,.4598,.0727;-4.3489,-.9361,.0569;-3.7803,-2.5307,-.2035; Gaussian 16 GINC-BELVIS25 APULGAR Optimization chloridazon CONF1 gas EM64L-G16RevC.01 63 C1[X(C10H8ClN3O)] 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 0 213.57949999999988 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;3;4;5;2;16;17;18;19;20;21;22;23/rA:23nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1874,1.4158,.3874;-.2114,1.7805,.4041;.3492,-.4048,-.1019;.0199,-1.684,-.3289;-3.603,-1.541,-.2499;1.7651,-.1451,-.0461;-.5847,.648,.1579;2.5828,-1.024,.6627;2.3099,.9517,-.7124;-1.9637,.2095,.0979;-2.3154,-1.0945,-.1512;-1.2322,-2.0161,-.3557;3.9572,-.806,.7001;3.6851,1.163,-.6649;4.5121,.2883,.0387;2.1412,-1.8725,1.169;1.6653,1.6349,-1.2462;-1.4366,-3.0624,-.5578;4.5921,-1.4901,1.2513;4.1094,2.0159,-1.1817;5.5818,.4598,.0727;-4.3489,-.9361,.0569;-3.7803,-2.5307,-.2035; Optimization chloridazon CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 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/group5/chloridazon/gas/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 3 4 5 5 5 6 6 7 8 8 9 9 10 11 12 13 13 14 14 15 10 7 4 6 7 12 11 22 23 8 9 10 13 16 14 17 11 12 18 15 19 15 20 21 1.7425 1.2176 1.3403 1.4406 1.4311 1.2957 1.3664 1.0081 1.0066 1.3941 1.3941 1.4483 1.3921 1.0823 1.3921 1.0804 1.3734 1.4368 1.0851 1.3939 1.0839 1.3943 1.0838 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 4 4 6 3 11 11 22 3 3 8 2 2 3 6 6 13 6 6 14 1 1 7 5 5 10 4 4 11 8 8 15 9 9 15 13 13 14 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 12 22 23 23 8 9 9 3 10 10 13 16 16 14 17 17 7 11 11 10 12 12 11 18 18 15 19 19 15 20 20 14 21 21 114.8376 124.9306 120.1163 119.0463 118.6315 118.9429 116.4666 118.8496 120.4892 120.6488 121.3886 125.5889 113.0221 119.6077 119.5271 120.8626 119.2811 120.0325 120.6803 116.881 120.5081 122.602 124.3752 119.3787 116.2192 124.1392 115.661 120.1969 120.2098 119.55 120.2394 120.5269 119.3371 120.136 119.7249 120.1432 120.1318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D45 D46 D47 D48 D49 D50 D51 D52 6 7 4 4 7 7 4 4 6 6 3 3 22 22 23 23 3 3 9 9 3 3 8 8 2 2 3 3 6 6 16 16 6 6 17 17 1 1 7 7 5 5 10 10 8 8 19 19 9 9 20 20 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 4 4 6 6 6 6 7 7 7 7 12 12 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 12 12 8 9 8 9 2 10 2 10 11 18 10 12 10 12 13 16 13 16 14 17 14 17 1 11 1 11 15 19 15 19 15 20 15 20 5 12 5 12 4 18 4 18 14 21 14 21 13 21 13 21 177.982 1.9037 -43.7497 134.9772 132.5337 -48.7394 177.2896 -2.4737 1.4042 -178.3591 -0.2137 179.1594 -12.9386 169.0246 -164.8404 17.1228 178.4633 -0.9534 -0.2615 -179.6782 -178.6584 2.2278 0.0454 -179.0684 0.6888 -178.2318 -179.5597 1.5198 0.3359 -179.9882 179.7446 -0.5795 0.0976 -179.9348 179.2055 -0.827 2.8814 -179.0255 -178.2361 -0.143 177.5733 -1.7729 -0.6206 -179.9668 -0.1952 179.6902 -179.8689 0.0165 -0.0232 -179.9085 -179.9905 0.1241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00437 0.00587 0.00829 0.00972 0.01247 0.01332 0.01683 0.01709 0.01811 0.02090 0.02237 0.02295 0.02393 0.02439 0.02656 0.02773 0.02849 0.02869 0.03281 0.04821 0.11000 0.11538 0.11793 0.11798 0.12242 0.12613 0.12783 0.14120 0.15155 0.17044 0.18479 0.18662 0.19435 0.20397 0.21690 0.22335 0.22790 0.23919 0.24857 0.27049 0.28545 0.32186 0.34788 0.35449 0.35469 0.35577 0.35774 0.35848 0.36283 0.36555 0.40052 0.41144 0.42613 0.44866 0.46476 0.46793 0.47162 0.47812 0.48188 0.51019 0.54190 0.59111 0.79827 Angle between quadratic step and forces= 60.52 degrees. 1 2 0.00023052 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A37 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 D45 D46 D47 D48 D49 D50 D51 D52 3.29287 2.30084 2.53281 2.72237 2.70438 2.44857 2.58215 1.90500 1.90215 2.63438 2.63451 2.73693 2.63071 2.04529 2.63075 2.04170 2.59535 2.71510 2.05050 2.63408 2.04833 2.63478 2.04815 2.04836 2.00429 2.18045 2.09642 2.07775 2.07051 2.07595 2.03273 2.07432 2.10293 2.10572 2.11863 2.19194 1.97261 2.08755 2.08614 2.10945 2.08185 2.09496 2.10627 2.03996 2.10326 2.13981 2.17076 2.08355 2.02841 2.16664 2.01867 2.09783 2.09806 2.08654 2.09857 2.10359 2.08283 2.09677 2.08959 2.09689 2.09670 3.10637 0.03323 -0.76358 2.35580 2.31315 -0.85066 3.09429 -0.04317 0.02451 -3.11295 -0.00373 3.12692 -0.22582 2.95004 -2.87701 0.29885 3.11477 -0.01664 -0.00456 -3.13598 -3.11818 0.03888 0.00079 -3.12533 0.01202 -3.11073 -3.13391 0.02653 0.00586 -3.14139 3.13714 -0.01011 0.00170 -3.14046 3.12773 -0.01443 0.05029 -3.12458 -3.11081 -0.00250 3.09924 -0.03094 -0.01083 -3.14101 -0.00341 3.13619 -3.13930 0.00029 -0.00040 -3.14000 -3.14143 0.00217 -0.00002 0.00002 0.00008 0.00003 -0.00007 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00007 0.00028 0.00011 -0.00042 -0.00002 0.00006 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00002 -0.00008 -0.00005 0.00000 -0.00002 -0.00000 -0.00005 -0.00000 -0.00000 -0.00012 -0.00000 0.00014 -0.00009 -0.00008 -0.00002 0.00004 -0.00008 0.00003 0.00005 0.00003 -0.00015 0.00012 -0.00003 -0.00000 0.00004 -0.00004 -0.00001 0.00005 0.00001 0.00005 -0.00006 0.00006 -0.00007 0.00001 0.00004 -0.00003 -0.00001 -0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00025 -0.00035 -0.00036 -0.00010 -0.00012 0.00031 0.00039 0.00005 0.00012 -0.00002 -0.00003 0.00032 0.00033 0.00044 0.00046 -0.00003 -0.00005 -0.00002 -0.00004 0.00007 0.00007 0.00005 0.00005 -0.00008 -0.00022 -0.00016 -0.00029 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 0.00010 0.00008 0.00009 0.00010 0.00010 0.00011 0.00003 0.00002 0.00004 0.00003 0.00000 0.00001 0.00002 0.00003 -0.00013 0.00007 0.00028 0.00011 -0.00042 -0.00002 0.00006 -0.00002 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00002 0.00001 -0.00002 -0.00008 -0.00005 0.00000 -0.00002 -0.00000 -0.00005 -0.00000 -0.00000 -0.00012 -0.00000 0.00014 -0.00009 -0.00008 -0.00002 0.00004 -0.00008 0.00003 0.00005 0.00003 -0.00015 0.00012 -0.00003 -0.00000 0.00004 -0.00004 -0.00001 0.00005 0.00001 0.00005 -0.00006 0.00006 -0.00007 0.00001 0.00004 -0.00003 -0.00001 -0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00025 -0.00035 -0.00036 -0.00010 -0.00012 0.00031 0.00039 0.00005 0.00012 -0.00002 -0.00003 0.00032 0.00033 0.00044 0.00046 -0.00003 -0.00005 -0.00002 -0.00004 0.00007 0.00007 0.00005 0.00005 -0.00008 -0.00022 -0.00016 -0.00029 -0.00002 -0.00003 -0.00001 -0.00001 -0.00004 -0.00006 -0.00005 -0.00006 -0.00005 -0.00006 0.00010 0.00008 0.00009 0.00010 0.00010 0.00011 0.00003 0.00002 0.00004 0.00003 0.00000 0.00001 0.00002 0.00003 3.29274 2.30091 2.53309 2.72248 2.70396 2.44855 2.58221 1.90498 1.90213 2.63438 2.63447 2.73697 2.63069 2.04526 2.63076 2.04168 2.59527 2.71505 2.05051 2.63406 2.04833 2.63474 2.04814 2.04835 2.00417 2.18045 2.09657 2.07766 2.07043 2.07592 2.03277 2.07424 2.10296 2.10577 2.11866 2.19179 1.97272 2.08752 2.08614 2.10949 2.08181 2.09495 2.10632 2.03997 2.10331 2.13975 2.17081 2.08348 2.02842 2.16668 2.01864 2.09782 2.09805 2.08658 2.09854 2.10360 2.08284 2.09675 2.08961 2.09687 2.09670 3.10639 0.03298 -0.76392 2.35544 2.31305 -0.85078 3.09460 -0.04279 0.02456 -3.11283 -0.00375 3.12689 -0.22550 2.95037 -2.87656 0.29931 3.11474 -0.01669 -0.00458 -3.13601 -3.11811 0.03895 0.00084 -3.12528 0.01194 -3.11095 -3.13406 0.02623 0.00584 -3.14142 3.13713 -0.01013 0.00166 -3.14051 3.12768 -0.01449 0.05024 -3.12465 -3.11071 -0.00242 3.09933 -0.03084 -0.01073 -3.14090 -0.00337 3.13621 -3.13926 0.00032 -0.00040 -3.13999 -3.14141 0.00219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000013 0.001010 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.631858e-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 R24 1 2 3 3 3 4 5 5 5 6 6 7 8 8 9 9 10 11 12 13 13 14 14 15 10 7 4 6 7 12 11 22 23 8 9 10 13 16 14 17 11 12 18 15 19 15 20 21 1.7425 1.2176 1.3403 1.4406 1.4311 1.2957 1.3664 1.0081 1.0066 1.3941 1.3941 1.4483 1.3921 1.0823 1.3921 1.0804 1.3734 1.4368 1.0851 1.3939 1.0839 1.3943 1.0838 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 4 4 6 3 11 11 22 3 3 8 2 2 3 6 6 13 6 6 14 1 1 7 5 5 10 4 4 11 8 8 15 9 9 15 13 13 14 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 12 22 23 23 8 9 9 3 10 10 13 16 16 14 17 17 7 11 11 10 12 12 11 18 18 15 19 19 15 20 20 14 21 21 114.8376 124.9306 120.1163 119.0463 118.6315 118.9429 116.4666 118.8496 120.4892 120.6488 121.3886 125.5889 113.0221 119.6077 119.5271 120.8626 119.2811 120.0325 120.6803 116.881 120.5081 122.602 124.3752 119.3787 116.2192 124.1392 115.661 120.1969 120.2098 119.55 120.2394 120.5269 119.3371 120.136 119.7249 120.1432 120.1318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D44 D45 D46 D47 D48 D49 D50 D51 6 7 4 4 7 7 4 4 6 6 3 3 22 22 23 23 3 3 9 9 3 3 8 8 2 2 3 3 6 6 16 16 6 6 17 17 1 1 7 7 5 5 10 10 8 8 19 19 9 9 20 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 4 4 6 6 6 6 7 7 7 7 12 12 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 12 12 8 9 8 9 2 10 2 10 11 18 10 12 10 12 13 16 13 16 14 17 14 17 1 11 1 11 15 19 15 19 15 20 15 20 5 12 5 12 4 18 4 18 14 21 14 21 13 21 13 177.982 1.9037 -43.7497 134.9772 132.5337 -48.7394 177.2896 -2.4737 1.4042 -178.3591 -0.2137 179.1594 -12.9386 169.0246 -164.8404 17.1228 178.4633 -0.9534 -0.2615 -179.6782 -178.6584 2.2278 0.0454 -179.0684 0.6888 -178.2318 -179.5597 1.5198 0.3359 -179.9882 179.7446 -0.5795 0.0976 -179.9348 179.2055 -0.827 2.8814 -179.0255 -178.2361 -0.143 177.5733 -1.7729 -0.6206 -179.9668 -0.1952 179.6902 -179.8689 0.0165 -0.0232 -179.9085 -179.9905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 386 A 386 621 401 57 57 1031.8046522296 23 23 23 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 -0.0207009417 0.000000 2.998332 0.000000 4.007661 2.312040 0.000000 4.517631 3.548729 1.340303 0.000000 3.053130 4.792000 4.114971 3.626652 0.000000 5.210724 2.795881 1.440614 2.343904 5.550408 0.000000 2.723257 1.217550 1.431098 2.457846 3.750786 2.488436 0.000000 6.270820 3.967256 2.440658 2.826133 6.274096 1.394055 3.617104 0.000000 5.625396 2.879266 2.461089 3.512494 6.433485 1.394122 3.037797 2.422487 0.000000 1.742510 2.373300 2.401433 2.775340 2.423314 3.748439 1.448323 4.744604 4.412618 0.000000 2.711530 3.605689 2.752849 2.415113 1.366416 4.190816 2.475349 4.965823 5.088699 1.373399 0.000000 4.019066 4.004176 2.271934 1.295729 2.420256 3.546907 2.789382 4.071319 4.634789 2.386238 1.436770 0.000000 7.488653 4.914767 3.717787 4.163141 7.655054 2.408108 4.799738 1.392110 2.792555 6.037525 6.336674 5.432231 0.000000 6.957151 4.087321 3.728646 4.653085 7.784592 2.404180 4.378702 2.785701 1.392133 5.779262 6.431597 5.863587 2.411264 0.000000 7.789402 4.966999 4.222526 4.919802 8.323737 2.782238 5.110859 2.415297 2.419472 6.476570 6.968683 6.201839 1.393894 1.394266 0.000000 6.310151 4.411836 2.642094 2.603645 5.926149 2.145225 3.847893 1.082318 3.397675 4.725745 4.712683 3.704761 2.157593 3.867930 3.401169 0.000000 5.124933 2.503253 2.683634 3.816252 6.231690 2.149096 2.829785 3.399316 1.080424 4.124077 4.949179 4.745345 3.872904 2.154128 3.401272 4.285081 0.000000 4.900304 5.087248 3.234212 2.018417 2.665094 4.361632 3.873679 4.669103 5.492997 3.378331 2.193168 1.085079 5.980558 6.640557 6.853492 4.147109 5.671029 0.000000 8.349353 5.872671 4.583829 4.841439 8.331669 3.388862 5.706749 2.145054 3.876476 6.870115 7.059552 6.064829 1.083932 3.396080 2.153986 2.481951 4.956804 6.487756 0.000000 7.487712 4.608615 4.600555 5.580369 8.544111 3.384564 5.069557 3.869527 2.142717 6.464039 7.212134 6.743333 3.395243 1.083834 2.153146 4.951734 2.474525 7.545688 4.294726 0.000000 8.826806 5.951081 5.306453 5.974255 9.405788 3.866180 6.170009 3.397637 3.400592 7.549768 8.051836 7.262562 2.152978 2.153193 1.083945 4.298786 4.296510 7.877960 2.484094 2.482541 0.000000 2.643825 4.961780 4.730661 4.449103 1.008082 6.165784 4.085160 6.958606 6.963778 2.646297 2.050222 3.324146 8.331950 8.334917 8.945147 6.650896 6.669167 3.657852 9.037404 9.043839 10.028327 0.000000 4.034365 5.629686 4.645754 3.895471 1.006572 6.038876 4.521865 6.596193 7.033964 3.301483 2.052192 2.604005 7.978759 8.341959 8.761831 6.114039 6.935006 2.429198 8.561389 9.158441 9.832066 1.712856 0.000000 C10H8ClN3O 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 0 213.57949999999988 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;3;4;5;2;16;17;18;19;20;21;22;23/rA:23nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2126,-1.5324,-.2805;-.2295,-1.8321,-.3111;.2866,.3819,.1099;-.0691,1.661,.2934;-3.6885,1.4359,.2528;1.7074,.1514,.0507;-.6258,-.6999,-.1028;2.4994,1.0215,-.697;2.282,-.9081,.7514;-2.0137,-.2898,-.0462;-2.3921,1.0145,.1586;-1.3281,1.9664,.3196;3.878,.8326,-.739;3.6611,-1.0908,.699;4.4625,-.2245,-.0434;2.0349,1.8412,-1.2297;1.6572,-1.5853,1.3155;-1.554,3.0146,.4854;4.4929,1.5098,-1.3205;4.1086,-1.9148,1.2425;5.5355,-.3736,-.081;-4.4233,.804,-.025;-3.8882,2.4192,.1721; 1.3156117 0.3154890 0.2651476 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= 386 RedAO= T EigKep= 1.82D-06 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 399 399 399 399 399 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1085.75408467756 -1085.75408468 1 1.082123287407e+03 -4.614743840643e+03 1.415082517270e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774541299 LenY= 3774380057 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7093 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2821905259. 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= 74691 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.60D-14 1.39D-09 XBig12= 2.80D+02 7.64D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.60D-14 1.39D-09 XBig12= 7.42D+01 1.65D+00. 69 vectors produced by pass 2 Test12= 2.60D-14 1.39D-09 XBig12= 1.14D+00 1.29D-01. 69 vectors produced by pass 3 Test12= 2.60D-14 1.39D-09 XBig12= 7.50D-03 7.23D-03. 69 vectors produced by pass 4 Test12= 2.60D-14 1.39D-09 XBig12= 1.87D-05 3.70D-04. 68 vectors produced by pass 5 Test12= 2.60D-14 1.39D-09 XBig12= 3.39D-08 1.69D-05. 36 vectors produced by pass 6 Test12= 2.60D-14 1.39D-09 XBig12= 4.94D-11 5.24D-07. 3 vectors produced by pass 7 Test12= 2.60D-14 1.39D-09 XBig12= 6.25D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 452 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.893 -12.012 158.532 -3.641 -6.360 96.112 322.511 -24.457 284.478 -8.111 -13.141 155.826 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15235.800S 2022-09-10T00:01:20.000 -101.56852 -19.09505 -14.41296 -14.38092 -14.36501 -10.29274 -10.26605 -10.24765 -10.23616 -10.22579 -10.18444 -10.18269 -10.18249 -10.18148 -10.18095 -9.48281 -7.24748 -7.23766 -7.23724 -1.08008 -1.03093 -0.97207 -0.89213 -0.88277 -0.84891 -0.79187 -0.75856 -0.75600 -0.67997 -0.67580 -0.62082 -0.61623 -0.59309 -0.55725 -0.54718 -0.51657 -0.50573 -0.49223 -0.47392 -0.45692 -0.44537 -0.44071 -0.43522 -0.43076 -0.40774 -0.39406 -0.37588 -0.37215 -0.35876 -0.34302 -0.33196 -0.33059 -0.29111 -0.27100 -0.26115 -0.24901 -0.23783 -0.07105 -0.02425 -0.02042 -0.01922 -0.00722 -0.00043 0.00610 0.02259 0.02661 0.02981 0.04162 0.04427 0.04761 0.05791 0.05997 0.06397 0.07324 0.07392 0.08365 0.08721 0.09312 0.10093 0.10521 0.11039 0.11570 0.11909 0.12082 0.12588 0.12976 0.13696 0.14125 0.14439 0.14758 0.15286 0.15389 0.15784 0.16206 0.16511 0.16953 0.18028 0.18432 0.18709 0.19015 0.19468 0.19684 0.20244 0.20509 0.20828 0.20976 0.21379 0.21801 0.22391 0.22800 0.23221 0.23497 0.23720 0.24489 0.24784 0.25061 0.25995 0.26183 0.26634 0.26855 0.27682 0.28081 0.28368 0.29330 0.29473 0.30195 0.30529 0.31145 0.31468 0.32480 0.32784 0.33478 0.33859 0.35418 0.35638 0.36154 0.36410 0.37109 0.38148 0.39354 0.40448 0.43803 0.44873 0.45809 0.46075 0.47430 0.47585 0.50447 0.51044 0.52869 0.53203 0.54316 0.54702 0.55342 0.56150 0.56866 0.57588 0.57666 0.58936 0.59977 0.60457 0.62207 0.63104 0.63857 0.64472 0.65756 0.66506 0.67043 0.68054 0.69086 0.69519 0.69931 0.71234 0.71786 0.72703 0.74240 0.74954 0.76164 0.77283 0.78492 0.79342 0.80398 0.82249 0.82623 0.82660 0.84381 0.84828 0.85374 0.85429 0.86002 0.86879 0.87337 0.87893 0.89211 0.89449 0.90295 0.91274 0.92117 0.94033 0.94719 0.96134 0.96608 0.98579 0.99360 1.00735 1.01705 1.02648 1.04002 1.05810 1.07322 1.07920 1.09096 1.10117 1.12360 1.14142 1.14423 1.19731 1.20847 1.22640 1.23619 1.24580 1.27172 1.28043 1.29947 1.30785 1.31884 1.34417 1.37121 1.40035 1.43939 1.45697 1.47747 1.49778 1.50234 1.51611 1.52366 1.54127 1.55719 1.56681 1.57405 1.57939 1.59413 1.60238 1.62957 1.64087 1.65032 1.65700 1.67925 1.71324 1.73131 1.74279 1.74999 1.77043 1.77957 1.79798 1.80588 1.82638 1.82838 1.85877 1.87282 1.88268 1.91820 1.91888 1.93651 1.94928 1.95204 1.96639 1.97711 1.99690 2.00360 2.01877 2.02512 2.05025 2.05797 2.07962 2.09402 2.11070 2.14298 2.18362 2.24796 2.26569 2.27550 2.28528 2.31988 2.33378 2.34853 2.38111 2.38981 2.40395 2.41567 2.44302 2.45043 2.50147 2.53538 2.53826 2.56199 2.58653 2.61593 2.62612 2.64106 2.65217 2.68113 2.69307 2.69891 2.70654 2.71244 2.72421 2.74112 2.75479 2.77337 2.79256 2.80446 2.81177 2.81740 2.83669 2.85321 2.86332 2.87231 2.89731 2.91064 2.91356 2.93607 2.95335 2.96513 2.97294 2.99815 3.01782 3.09463 3.10877 3.15378 3.16980 3.19384 3.27450 3.32767 3.35233 3.35800 3.37953 3.39378 3.46702 3.49177 3.50763 3.53555 3.59618 3.63724 3.68270 3.70850 3.82330 3.84206 3.87721 3.89812 3.98867 4.00735 4.01999 4.04706 4.14382 4.15361 4.18903 4.33676 4.55520 4.73971 4.84820 4.96409 5.02976 5.10360 5.26111 5.50134 5.81615 9.78962 23.58493 23.66658 23.89213 23.95027 23.96175 23.97494 24.03005 24.07285 24.09803 24.19549 25.83780 26.20381 26.65972 35.51552 35.57901 35.62999 50.06423 215.78433 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 23 Cl O N N N C C C C C C C C C C H H H H H H H H 0.237787 -0.253965 0.323481 -0.019893 -0.268536 -0.765705 -1.698955 0.577955 0.254892 1.879456 -0.675956 -0.059106 -0.378318 -0.369075 -0.048507 0.129352 0.142558 0.132939 0.128144 0.130121 0.127362 0.229473 0.244495 -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 15 Cl O N N N C C C C C C C C C C 0.237787 -0.253965 0.323481 -0.019893 0.205432 -0.765705 -1.698955 0.707307 0.397450 1.879456 -0.675956 0.073833 -0.250174 -0.238955 0.078855 0.00000 -8.14316150e-01 1.71682238e+00 7.61621297e-02 2.32892586e+02 -1.20115365e+01 1.58531932e+02 -3.64093648e+00 -6.36008710e+00 9.61118528e+01 -3.6224 -0.0023 -0.0020 -0.0014 1.2502 3.9577 47.1047 51.7069 94.3988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.1025 51.7052 94.3988 119.4136 187.0882 228.2438 256.2565 285.3312 298.0734 321.1136 332.0994 403.0783 416.7677 436.1879 450.2550 506.1185 549.3918 576.1247 596.0529 631.7898 666.1953 678.0405 702.8333 751.0944 760.0507 776.7568 822.2377 844.2917 859.6382 930.0566 982.5780 1002.1945 1018.0202 1021.6635 1040.6782 1068.4902 1107.0298 1147.9032 1162.0359 1191.7343 1210.7692 1236.6792 1308.6623 1336.4724 1356.0959 1364.8244 1446.5635 1485.2600 1525.5690 1551.8449 1630.6872 1636.7209 1643.2193 1673.2283 1729.9536 3163.8708 3164.8427 3176.3528 3188.1486 3201.6651 3221.2995 3591.2447 3706.4464 6.0256 5.0450 6.4484 7.2325 5.0595 7.9602 5.3795 7.1272 4.6581 1.5062 4.6282 5.1609 2.9296 1.2903 3.9154 3.9555 7.5272 5.3113 6.7502 6.3685 7.2328 5.4190 1.8033 8.2497 7.3949 2.0367 8.8309 1.2501 1.3417 1.4334 1.3680 1.2966 5.9079 2.4437 3.9878 2.4534 1.7140 2.5508 4.0955 1.1215 1.1479 4.8081 4.3150 4.0610 1.5252 1.8742 3.4298 2.2863 2.2105 8.0481 4.9730 3.9559 1.9908 2.7046 12.8222 1.0910 1.0860 1.0901 1.0950 1.0945 1.0938 1.0463 1.1031 0.0079 0.0079 0.0339 0.0608 0.1043 0.2443 0.2081 0.3419 0.2438 0.0915 0.3007 0.4940 0.2998 0.1446 0.4677 0.5970 1.3386 1.0387 1.4130 1.4977 1.8913 1.4679 0.5248 2.7421 2.5169 0.7240 3.5176 0.5250 0.5842 0.7305 0.7782 0.7673 3.6074 1.5029 2.5446 1.6503 1.2376 1.9803 3.2584 0.9384 0.9915 4.3325 4.3540 4.2737 1.6525 2.0570 4.2286 2.9716 3.0311 11.4194 7.7913 6.2438 3.1672 4.4614 22.6089 6.4343 6.4088 6.4801 6.5575 6.6103 6.6873 7.9506 8.9282 0.8270 3.2924 2.1437 1.0310 0.4936 0.6436 9.0314 11.0711 1.4455 193.5128 38.9345 0.6800 0.2810 32.6952 7.7878 3.2352 8.9928 9.2647 7.0957 0.5396 12.9447 3.8141 40.7762 2.4874 11.0355 53.2445 88.3496 0.1944 14.4358 2.2557 0.1650 0.1475 0.5402 8.6647 7.2688 16.4484 8.0779 5.1327 55.8889 0.3002 0.2187 27.9341 41.7496 0.9978 15.6511 120.3466 41.1884 7.3593 44.3109 3.0395 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;3;4;5;2;16;17;18;19;20;21;22;23/rA:23nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1874,1.4158,.3874;-.2114,1.7805,.4041;.3492,-.4048,-.1019;.0199,-1.684,-.3289;-3.603,-1.541,-.2499;1.7651,-.1451,-.0461;-.5847,.648,.1579;2.5828,-1.024,.6627;2.3099,.9517,-.7124;-1.9637,.2095,.0979;-2.3154,-1.0945,-.1512;-1.2322,-2.0161,-.3557;3.9572,-.806,.7001;3.6851,1.163,-.6649;4.5121,.2883,.0387;2.1412,-1.8725,1.169;1.6653,1.6349,-1.2462;-1.4366,-3.0624,-.5578;4.5921,-1.4901,1.2513;4.1094,2.0159,-1.1817;5.5818,.4598,.0727;-4.3489,-.9361,.0569;-3.7803,-2.5307,-.2035; Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C10H8ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57949999999988 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;3;4;5;2;16;17;18;19;20;21;22;23/rA:23nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1874,1.4158,.3874;-.2114,1.7805,.4041;.3492,-.4048,-.1019;.0199,-1.684,-.3289;-3.603,-1.541,-.2499;1.7651,-.1451,-.0461;-.5847,.648,.1579;2.5828,-1.024,.6627;2.3099,.9517,-.7124;-1.9637,.2095,.0979;-2.3154,-1.0945,-.1512;-1.2322,-2.0161,-.3557;3.9572,-.806,.7001;3.6851,1.163,-.6649;4.5121,.2883,.0387;2.1412,-1.8725,1.169;1.6653,1.6349,-1.2462;-1.4366,-3.0624,-.5578;4.5921,-1.4901,1.2513;4.1094,2.0159,-1.1817;5.5818,.4598,.0727;-4.3489,-.9361,.0569;-3.7803,-2.5307,-.2035; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/ch #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction chloridazon CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 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 401 A 386 A 386 621 401 57 57 1031.8046522296 23 23 23 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 -0.0207009417 0.000000 2.998332 0.000000 4.007661 2.312040 0.000000 4.517631 3.548729 1.340303 0.000000 3.053130 4.792000 4.114971 3.626652 0.000000 5.210724 2.795881 1.440614 2.343904 5.550408 0.000000 2.723257 1.217550 1.431098 2.457846 3.750786 2.488436 0.000000 6.270820 3.967256 2.440658 2.826133 6.274096 1.394055 3.617104 0.000000 5.625396 2.879266 2.461089 3.512494 6.433485 1.394122 3.037797 2.422487 0.000000 1.742510 2.373300 2.401433 2.775340 2.423314 3.748439 1.448323 4.744604 4.412618 0.000000 2.711530 3.605689 2.752849 2.415113 1.366416 4.190816 2.475349 4.965823 5.088699 1.373399 0.000000 4.019066 4.004176 2.271934 1.295729 2.420256 3.546907 2.789382 4.071319 4.634789 2.386238 1.436770 0.000000 7.488653 4.914767 3.717787 4.163141 7.655054 2.408108 4.799738 1.392110 2.792555 6.037525 6.336674 5.432231 0.000000 6.957151 4.087321 3.728646 4.653085 7.784592 2.404180 4.378702 2.785701 1.392133 5.779262 6.431597 5.863587 2.411264 0.000000 7.789402 4.966999 4.222526 4.919802 8.323737 2.782238 5.110859 2.415297 2.419472 6.476570 6.968683 6.201839 1.393894 1.394266 0.000000 6.310151 4.411836 2.642094 2.603645 5.926149 2.145225 3.847893 1.082318 3.397675 4.725745 4.712683 3.704761 2.157593 3.867930 3.401169 0.000000 5.124933 2.503253 2.683634 3.816252 6.231690 2.149096 2.829785 3.399316 1.080424 4.124077 4.949179 4.745345 3.872904 2.154128 3.401272 4.285081 0.000000 4.900304 5.087248 3.234212 2.018417 2.665094 4.361632 3.873679 4.669103 5.492997 3.378331 2.193168 1.085079 5.980558 6.640557 6.853492 4.147109 5.671029 0.000000 8.349353 5.872671 4.583829 4.841439 8.331669 3.388862 5.706749 2.145054 3.876476 6.870115 7.059552 6.064829 1.083932 3.396080 2.153986 2.481951 4.956804 6.487756 0.000000 7.487712 4.608615 4.600555 5.580369 8.544111 3.384564 5.069557 3.869527 2.142717 6.464039 7.212134 6.743333 3.395243 1.083834 2.153146 4.951734 2.474525 7.545688 4.294726 0.000000 8.826806 5.951081 5.306453 5.974255 9.405788 3.866180 6.170009 3.397637 3.400592 7.549768 8.051836 7.262562 2.152978 2.153193 1.083945 4.298786 4.296510 7.877960 2.484094 2.482541 0.000000 2.643825 4.961780 4.730661 4.449103 1.008082 6.165784 4.085160 6.958606 6.963778 2.646297 2.050222 3.324146 8.331950 8.334917 8.945147 6.650896 6.669167 3.657852 9.037404 9.043839 10.028327 0.000000 4.034365 5.629686 4.645754 3.895471 1.006572 6.038876 4.521865 6.596193 7.033964 3.301483 2.052192 2.604005 7.978759 8.341959 8.761831 6.114039 6.935006 2.429198 8.561389 9.158441 9.832066 1.712856 0.000000 C10H8ClN3O 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 0 213.57949999999988 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;3;4;5;2;16;17;18;19;20;21;22;23/rA:23nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2126,-1.5324,-.2805;-.2295,-1.8321,-.3111;.2866,.3819,.1099;-.0691,1.661,.2934;-3.6885,1.4359,.2528;1.7074,.1514,.0507;-.6258,-.6999,-.1028;2.4994,1.0215,-.697;2.282,-.9081,.7514;-2.0137,-.2898,-.0462;-2.3921,1.0145,.1586;-1.3281,1.9664,.3196;3.878,.8326,-.739;3.6611,-1.0908,.699;4.4625,-.2245,-.0434;2.0349,1.8412,-1.2297;1.6572,-1.5853,1.3155;-1.554,3.0146,.4854;4.4929,1.5098,-1.3205;4.1086,-1.9148,1.2425;5.5355,-.3736,-.081;-4.4233,.804,-.025;-3.8882,2.4192,.1721; 1.3156117 0.3154890 0.2651476 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= 386 RedAO= T EigKep= 1.82D-06 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 399 399 399 399 399 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1085.75408467764 -1085.75408467760 0.000000000035 -1085.75408467768 -0.000000000074 -1085.75408468 3 1.082123287611e+03 -4.614743840298e+03 1.415082516721e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774541299 LenY= 3774380057 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. PT523.299S 2022-09-10T00:01:55.000 -101.56852 -19.09505 -14.41296 -14.38092 -14.36501 -10.29274 -10.26605 -10.24765 -10.23616 -10.22579 -10.18444 -10.18269 -10.18249 -10.18148 -10.18095 -9.48281 -7.24748 -7.23766 -7.23724 -1.08008 -1.03093 -0.97207 -0.89213 -0.88277 -0.84891 -0.79187 -0.75856 -0.75600 -0.67997 -0.67580 -0.62082 -0.61623 -0.59309 -0.55725 -0.54718 -0.51657 -0.50573 -0.49223 -0.47392 -0.45692 -0.44537 -0.44071 -0.43522 -0.43076 -0.40774 -0.39406 -0.37588 -0.37215 -0.35876 -0.34302 -0.33196 -0.33059 -0.29111 -0.27100 -0.26115 -0.24901 -0.23783 -0.07105 -0.02425 -0.02042 -0.01922 -0.00722 -0.00043 0.00610 0.02259 0.02661 0.02981 0.04162 0.04427 0.04761 0.05791 0.05997 0.06397 0.07324 0.07392 0.08365 0.08721 0.09312 0.10093 0.10521 0.11039 0.11570 0.11909 0.12082 0.12588 0.12976 0.13696 0.14125 0.14439 0.14758 0.15286 0.15389 0.15784 0.16206 0.16511 0.16953 0.18028 0.18432 0.18709 0.19015 0.19468 0.19684 0.20244 0.20509 0.20828 0.20976 0.21379 0.21801 0.22391 0.22800 0.23221 0.23497 0.23720 0.24489 0.24784 0.25061 0.25995 0.26183 0.26634 0.26855 0.27682 0.28081 0.28368 0.29330 0.29473 0.30195 0.30529 0.31145 0.31468 0.32480 0.32784 0.33478 0.33859 0.35418 0.35638 0.36154 0.36410 0.37109 0.38148 0.39354 0.40448 0.43803 0.44873 0.45809 0.46075 0.47430 0.47585 0.50447 0.51044 0.52869 0.53203 0.54316 0.54702 0.55342 0.56150 0.56866 0.57588 0.57666 0.58936 0.59977 0.60457 0.62207 0.63104 0.63857 0.64472 0.65756 0.66506 0.67043 0.68054 0.69086 0.69519 0.69931 0.71234 0.71786 0.72703 0.74240 0.74954 0.76164 0.77283 0.78492 0.79342 0.80398 0.82249 0.82623 0.82660 0.84381 0.84828 0.85374 0.85429 0.86002 0.86879 0.87337 0.87893 0.89211 0.89449 0.90295 0.91274 0.92117 0.94033 0.94719 0.96134 0.96608 0.98579 0.99360 1.00735 1.01705 1.02648 1.04002 1.05810 1.07322 1.07920 1.09096 1.10117 1.12360 1.14142 1.14423 1.19731 1.20847 1.22640 1.23619 1.24580 1.27172 1.28043 1.29947 1.30785 1.31884 1.34417 1.37121 1.40035 1.43939 1.45697 1.47747 1.49778 1.50234 1.51611 1.52366 1.54127 1.55719 1.56681 1.57405 1.57939 1.59413 1.60238 1.62957 1.64087 1.65032 1.65700 1.67925 1.71324 1.73131 1.74279 1.74999 1.77043 1.77957 1.79798 1.80588 1.82638 1.82838 1.85877 1.87282 1.88268 1.91820 1.91888 1.93651 1.94928 1.95204 1.96639 1.97711 1.99690 2.00360 2.01877 2.02512 2.05025 2.05797 2.07962 2.09402 2.11070 2.14298 2.18362 2.24796 2.26569 2.27550 2.28528 2.31988 2.33378 2.34853 2.38111 2.38981 2.40395 2.41567 2.44302 2.45043 2.50147 2.53538 2.53826 2.56199 2.58653 2.61593 2.62612 2.64106 2.65217 2.68113 2.69307 2.69891 2.70654 2.71244 2.72421 2.74112 2.75479 2.77337 2.79256 2.80446 2.81177 2.81740 2.83669 2.85321 2.86332 2.87231 2.89731 2.91064 2.91356 2.93607 2.95335 2.96513 2.97294 2.99815 3.01782 3.09463 3.10877 3.15378 3.16980 3.19384 3.27450 3.32767 3.35233 3.35800 3.37953 3.39378 3.46702 3.49177 3.50763 3.53555 3.59618 3.63724 3.68270 3.70850 3.82330 3.84206 3.87721 3.89812 3.98867 4.00735 4.01999 4.04706 4.14382 4.15361 4.18903 4.33676 4.55520 4.73971 4.84820 4.96409 5.02976 5.10360 5.26111 5.50134 5.81615 9.78962 23.58493 23.66658 23.89213 23.95027 23.96175 23.97494 24.03005 24.07285 24.09803 24.19549 25.83780 26.20381 26.65972 35.51552 35.57901 35.62999 50.06423 215.78433 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 23 Cl O N N N C C C C C C C C C C H H H H H H H H 0.237787 -0.253965 0.323481 -0.019892 -0.268536 -0.765705 -1.698954 0.577955 0.254892 1.879456 -0.675955 -0.059105 -0.378318 -0.369075 -0.048507 0.129352 0.142558 0.132939 0.128144 0.130120 0.127362 0.229473 0.244495 0.00000 -2.0698 4.3637 0.1936 4.8336 -71.6478 -93.0056 -95.6102 -11.7486 0.3588 -5.7123 15.1068 -6.2511 -8.8557 -11.7486 0.3588 -5.7123 -48.9781 24.3863 -2.5349 -28.5192 25.0821 -11.9288 -4.9378 -4.4921 3.6727 -12.8764 -3539.0631 -918.2294 -227.2193 -132.6061 10.7101 -72.2542 -8.9303 5.7260 -5.4163 -742.3594 -765.6570 -194.5920 -48.5527 -0.6093 10.7459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-10T00:00:00.000 0 Wavefunction chloridazon CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1085.7540847 RMSD=1.087e-09 Dipole=-0.7771719,-1.7305988,-0.1320025 Quadrupole=10.8365935,-3.9455821,-6.8910114,9.0410536,-0.0047478,-4.2389535 PG=C01 [X(C10H8Cl1N3O1)] 0 -3.1873976734 1.4158097859 0.3874157315 0 -0.2113721181 1.7804906589 0.4040632189 0 0.3491921056 -0.4047643067 -0.1018589276 0 0.0199404452 -1.6840016584 -0.3289201051 0 -3.6030289626 -1.5409959712 -0.2498863472 0 1.7651097325 -0.1450769325 -0.046110897 0 -0.5847123851 0.6480458248 0.1578631264 0 2.5827775146 -1.0239653043 0.6626664242 0 2.3098758144 0.9516647933 -0.7124163831 0 -1.9637418011 0.2095023192 0.0978807644 0 -2.3153821843 -1.0945341322 -0.1512443609 0 -1.2322225535 -2.0160902701 -0.3557144261 0 3.9572173137 -0.8060485569 0.700054366 0 3.6850584735 1.1629657249 -0.6649020331 0 4.5120776194 0.2883156389 0.038664188 0 2.1411990396 -1.8725376702 1.1689727652 0 1.6652539269 1.6349326729 -1.2461978435 0 -1.4366415044 -3.0624006278 -0.5578157084 0 4.5921296305 -1.4901148602 1.2512778394 0 4.1094223812 2.0159212739 -1.1816982817 0 5.5818350657 0.4597765704 0.0726647392 0 -4.3488524866 -0.9361203027 0.056872938 0 -3.7803227078 -2.5307466403 -0.2035461915 Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C10H8ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 0 213.57949999999988 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;3;4;5;2;16;17;18;19;20;21;22;23/rA:23nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1874,1.4158,.3874;-.2114,1.7805,.4041;.3492,-.4048,-.1019;.0199,-1.684,-.3289;-3.603,-1.541,-.2499;1.7651,-.1451,-.0461;-.5847,.648,.1579;2.5828,-1.024,.6627;2.3099,.9517,-.7124;-1.9637,.2095,.0979;-2.3154,-1.0945,-.1512;-1.2322,-2.0161,-.3557;3.9572,-.806,.7001;3.6851,1.163,-.6649;4.5121,.2883,.0387;2.1412,-1.8725,1.169;1.6653,1.6349,-1.2462;-1.4366,-3.0624,-.5578;4.5921,-1.4901,1.2513;4.1094,2.0159,-1.1817;5.5818,.4598,.0727;-4.3489,-.9361,.0569;-3.7803,-2.5307,-.2035; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/ch #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum chloridazon CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 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 401 A 386 A 386 621 401 57 57 1031.8046522296 23 23 23 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 -0.0207009417 0.000000 2.998332 0.000000 4.007661 2.312040 0.000000 4.517631 3.548729 1.340303 0.000000 3.053130 4.792000 4.114971 3.626652 0.000000 5.210724 2.795881 1.440614 2.343904 5.550408 0.000000 2.723257 1.217550 1.431098 2.457846 3.750786 2.488436 0.000000 6.270820 3.967256 2.440658 2.826133 6.274096 1.394055 3.617104 0.000000 5.625396 2.879266 2.461089 3.512494 6.433485 1.394122 3.037797 2.422487 0.000000 1.742510 2.373300 2.401433 2.775340 2.423314 3.748439 1.448323 4.744604 4.412618 0.000000 2.711530 3.605689 2.752849 2.415113 1.366416 4.190816 2.475349 4.965823 5.088699 1.373399 0.000000 4.019066 4.004176 2.271934 1.295729 2.420256 3.546907 2.789382 4.071319 4.634789 2.386238 1.436770 0.000000 7.488653 4.914767 3.717787 4.163141 7.655054 2.408108 4.799738 1.392110 2.792555 6.037525 6.336674 5.432231 0.000000 6.957151 4.087321 3.728646 4.653085 7.784592 2.404180 4.378702 2.785701 1.392133 5.779262 6.431597 5.863587 2.411264 0.000000 7.789402 4.966999 4.222526 4.919802 8.323737 2.782238 5.110859 2.415297 2.419472 6.476570 6.968683 6.201839 1.393894 1.394266 0.000000 6.310151 4.411836 2.642094 2.603645 5.926149 2.145225 3.847893 1.082318 3.397675 4.725745 4.712683 3.704761 2.157593 3.867930 3.401169 0.000000 5.124933 2.503253 2.683634 3.816252 6.231690 2.149096 2.829785 3.399316 1.080424 4.124077 4.949179 4.745345 3.872904 2.154128 3.401272 4.285081 0.000000 4.900304 5.087248 3.234212 2.018417 2.665094 4.361632 3.873679 4.669103 5.492997 3.378331 2.193168 1.085079 5.980558 6.640557 6.853492 4.147109 5.671029 0.000000 8.349353 5.872671 4.583829 4.841439 8.331669 3.388862 5.706749 2.145054 3.876476 6.870115 7.059552 6.064829 1.083932 3.396080 2.153986 2.481951 4.956804 6.487756 0.000000 7.487712 4.608615 4.600555 5.580369 8.544111 3.384564 5.069557 3.869527 2.142717 6.464039 7.212134 6.743333 3.395243 1.083834 2.153146 4.951734 2.474525 7.545688 4.294726 0.000000 8.826806 5.951081 5.306453 5.974255 9.405788 3.866180 6.170009 3.397637 3.400592 7.549768 8.051836 7.262562 2.152978 2.153193 1.083945 4.298786 4.296510 7.877960 2.484094 2.482541 0.000000 2.643825 4.961780 4.730661 4.449103 1.008082 6.165784 4.085160 6.958606 6.963778 2.646297 2.050222 3.324146 8.331950 8.334917 8.945147 6.650896 6.669167 3.657852 9.037404 9.043839 10.028327 0.000000 4.034365 5.629686 4.645754 3.895471 1.006572 6.038876 4.521865 6.596193 7.033964 3.301483 2.052192 2.604005 7.978759 8.341959 8.761831 6.114039 6.935006 2.429198 8.561389 9.158441 9.832066 1.712856 0.000000 C10H8ClN3O 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 0 213.57949999999988 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;3;4;5;2;16;17;18;19;20;21;22;23/rA:23nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2126,-1.5324,-.2805;-.2295,-1.8321,-.3111;.2866,.3819,.1099;-.0691,1.661,.2934;-3.6885,1.4359,.2528;1.7074,.1514,.0507;-.6258,-.6999,-.1028;2.4994,1.0215,-.697;2.282,-.9081,.7514;-2.0137,-.2898,-.0462;-2.3921,1.0145,.1586;-1.3281,1.9664,.3196;3.878,.8326,-.739;3.6611,-1.0908,.699;4.4625,-.2245,-.0434;2.0349,1.8412,-1.2297;1.6572,-1.5853,1.3155;-1.554,3.0146,.4854;4.4929,1.5098,-1.3205;4.1086,-1.9148,1.2425;5.5355,-.3736,-.081;-4.4233,.804,-.025;-3.8882,2.4192,.1721; 1.3156117 0.3154890 0.2651476 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= 386 RedAO= T EigKep= 1.82D-06 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 399 399 399 399 399 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1085.75408467764 -1085.75408467772 -0.000000000085 -1085.75408467769 0.000000000035 -1085.75408468 3 1.082123287611e+03 -4.614743840298e+03 1.415082516721e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774541299 LenY= 3774380057 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 3.9664 312.59 0.1612 0.000 56 58 -0.14398 57 58 0.67869 -1085.60832221 2 Singlet-A 4.2583 291.16 0.0197 0.000 54 58 0.42070 55 58 -0.34561 56 58 -0.40736 57 58 -0.16622 3 Singlet-A 4.4632 277.79 0.0936 0.000 54 58 0.19137 55 58 -0.41082 56 58 0.51399 4 Singlet-A 4.5841 270.47 0.0134 0.000 54 58 0.50842 55 58 0.43321 56 58 0.15038 5 Singlet-A 5.1388 241.27 0.0143 0.000 53 58 0.32918 57 59 0.55719 57 60 0.17720 6 Singlet-A 5.1601 240.28 0.0093 0.000 55 58 0.11567 55 59 0.27969 55 62 0.12502 56 61 -0.17242 57 60 0.32046 57 61 0.48237 7 Singlet-A 5.2224 237.41 0.0084 0.000 53 58 -0.22097 56 60 0.29807 57 60 0.48372 57 61 -0.29870 8 Singlet-A 5.2726 235.15 0.0095 0.000 53 58 0.25590 54 59 -0.36130 54 62 0.15468 55 59 0.20093 55 62 -0.11210 56 59 0.36340 56 62 -0.16118 57 61 -0.12322 9 Singlet-A 5.4392 227.95 0.0142 0.000 53 58 0.36318 54 59 0.20887 54 62 -0.10464 55 59 -0.23173 56 59 0.10459 56 61 0.15660 56 62 -0.17929 57 59 -0.29345 57 60 0.12552 57 62 -0.23951 10 Singlet-A 5.5175 224.71 0.0362 0.000 56 59 0.21415 56 60 0.47198 56 61 -0.21801 57 60 -0.30252 57 61 0.10670 57 63 0.19582 PT9533.900S 2022-09-10T00:11:52.000 -101.56852 -19.09505 -14.41296 -14.38092 -14.36501 -10.29274 -10.26605 -10.24765 -10.23616 -10.22579 -10.18444 -10.18269 -10.18249 -10.18148 -10.18095 -9.48281 -7.24748 -7.23766 -7.23724 -1.08008 -1.03093 -0.97207 -0.89213 -0.88277 -0.84891 -0.79187 -0.75856 -0.75600 -0.67997 -0.67580 -0.62082 -0.61623 -0.59309 -0.55725 -0.54718 -0.51657 -0.50573 -0.49223 -0.47392 -0.45692 -0.44537 -0.44071 -0.43522 -0.43076 -0.40774 -0.39406 -0.37588 -0.37215 -0.35876 -0.34302 -0.33196 -0.33059 -0.29111 -0.27100 -0.26115 -0.24901 -0.23783 -0.07105 -0.02425 -0.02042 -0.01922 -0.00722 -0.00043 0.00610 0.02259 0.02661 0.02981 0.04162 0.04427 0.04761 0.05791 0.05997 0.06397 0.07324 0.07392 0.08365 0.08721 0.09312 0.10093 0.10521 0.11039 0.11570 0.11909 0.12082 0.12588 0.12976 0.13696 0.14125 0.14439 0.14758 0.15286 0.15389 0.15784 0.16206 0.16511 0.16953 0.18028 0.18432 0.18709 0.19015 0.19468 0.19684 0.20244 0.20509 0.20828 0.20976 0.21379 0.21801 0.22391 0.22800 0.23221 0.23497 0.23720 0.24489 0.24784 0.25061 0.25995 0.26183 0.26634 0.26855 0.27682 0.28081 0.28368 0.29330 0.29473 0.30195 0.30529 0.31145 0.31468 0.32480 0.32784 0.33478 0.33859 0.35418 0.35638 0.36154 0.36410 0.37109 0.38148 0.39354 0.40448 0.43803 0.44873 0.45809 0.46075 0.47430 0.47585 0.50447 0.51044 0.52869 0.53203 0.54316 0.54702 0.55342 0.56150 0.56866 0.57588 0.57666 0.58936 0.59977 0.60457 0.62207 0.63104 0.63857 0.64472 0.65756 0.66506 0.67043 0.68054 0.69086 0.69519 0.69931 0.71234 0.71786 0.72703 0.74240 0.74954 0.76164 0.77283 0.78492 0.79342 0.80398 0.82249 0.82623 0.82660 0.84381 0.84828 0.85374 0.85429 0.86002 0.86879 0.87337 0.87893 0.89211 0.89449 0.90295 0.91274 0.92117 0.94033 0.94719 0.96134 0.96608 0.98579 0.99360 1.00735 1.01705 1.02648 1.04002 1.05810 1.07322 1.07920 1.09096 1.10117 1.12360 1.14142 1.14423 1.19731 1.20847 1.22640 1.23619 1.24580 1.27172 1.28043 1.29947 1.30785 1.31884 1.34417 1.37121 1.40035 1.43939 1.45697 1.47747 1.49778 1.50234 1.51611 1.52366 1.54127 1.55719 1.56681 1.57405 1.57939 1.59413 1.60238 1.62957 1.64087 1.65032 1.65700 1.67925 1.71324 1.73131 1.74279 1.74999 1.77043 1.77957 1.79798 1.80588 1.82638 1.82838 1.85877 1.87282 1.88268 1.91820 1.91888 1.93651 1.94928 1.95204 1.96639 1.97711 1.99690 2.00360 2.01877 2.02512 2.05025 2.05797 2.07962 2.09402 2.11070 2.14298 2.18362 2.24796 2.26569 2.27550 2.28528 2.31988 2.33378 2.34853 2.38111 2.38981 2.40395 2.41567 2.44302 2.45043 2.50147 2.53538 2.53826 2.56199 2.58653 2.61593 2.62612 2.64106 2.65217 2.68113 2.69307 2.69891 2.70654 2.71244 2.72421 2.74112 2.75479 2.77337 2.79256 2.80446 2.81177 2.81740 2.83669 2.85321 2.86332 2.87231 2.89731 2.91064 2.91356 2.93607 2.95335 2.96513 2.97294 2.99815 3.01782 3.09463 3.10877 3.15378 3.16980 3.19384 3.27450 3.32767 3.35233 3.35800 3.37953 3.39378 3.46702 3.49177 3.50763 3.53555 3.59618 3.63724 3.68270 3.70850 3.82330 3.84206 3.87721 3.89812 3.98867 4.00735 4.01999 4.04706 4.14382 4.15361 4.18903 4.33676 4.55520 4.73971 4.84820 4.96409 5.02976 5.10360 5.26111 5.50134 5.81615 9.78962 23.58493 23.66658 23.89213 23.95027 23.96175 23.97494 24.03005 24.07285 24.09803 24.19549 25.83780 26.20381 26.65972 35.51552 35.57901 35.62999 50.06423 215.78433 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 23 Cl O N N N C C C C C C C C C C H H H H H H H H 0.237787 -0.253965 0.323481 -0.019892 -0.268536 -0.765705 -1.698955 0.577955 0.254892 1.879456 -0.675955 -0.059105 -0.378318 -0.369075 -0.048507 0.129352 0.142558 0.132939 0.128144 0.130120 0.127362 0.229473 0.244495 -0.00000 -2.0698 4.3637 0.1936 4.8336 -71.6478 -93.0056 -95.6102 -11.7486 0.3588 -5.7123 15.1068 -6.2511 -8.8557 -11.7486 0.3588 -5.7123 -48.9781 24.3863 -2.5349 -28.5192 25.0821 -11.9288 -4.9378 -4.4921 3.6727 -12.8764 -3539.0631 -918.2294 -227.2193 -132.6061 10.7101 -72.2542 -8.9303 5.7260 -5.4163 -742.3594 -765.6570 -194.5920 -48.5527 -0.6093 10.7459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-10T00:00:00.000 0 Electronic spectrum chloridazon CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1085.7540847 RMSD=1.092e-09 PG=C01 [X(C10H8Cl1N3O1)] 0 -3.1873976734 1.4158097859 0.3874157315 0 -0.2113721181 1.7804906589 0.4040632189 0 0.3491921056 -0.4047643067 -0.1018589276 0 0.0199404452 -1.6840016584 -0.3289201051 0 -3.6030289626 -1.5409959712 -0.2498863472 0 1.7651097325 -0.1450769325 -0.046110897 0 -0.5847123851 0.6480458248 0.1578631264 0 2.5827775146 -1.0239653043 0.6626664242 0 2.3098758144 0.9516647933 -0.7124163831 0 -1.9637418011 0.2095023192 0.0978807644 0 -2.3153821843 -1.0945341322 -0.1512443609 0 -1.2322225535 -2.0160902701 -0.3557144261 0 3.9572173137 -0.8060485569 0.700054366 0 3.6850584735 1.1629657249 -0.6649020331 0 4.5120776194 0.2883156389 0.038664188 0 2.1411990396 -1.8725376702 1.1689727652 0 1.6652539269 1.6349326729 -1.2461978435 0 -1.4366415044 -3.0624006278 -0.5578157084 0 4.5921296305 -1.4901148602 1.2512778394 0 4.1094223812 2.0159212739 -1.1816982817 0 5.5818350657 0.4597765704 0.0726647392 0 -4.3488524866 -0.9361203027 0.056872938 0 -3.7803227078 -2.5307466403 -0.2035461915 Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C10H8ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 213.57949999999988 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;3;4;5;2;16;17;18;19;20;21;22;23/rA:23nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1874,1.4158,.3874;-.2114,1.7805,.4041;.3492,-.4048,-.1019;.0199,-1.684,-.3289;-3.603,-1.541,-.2499;1.7651,-.1451,-.0461;-.5847,.648,.1579;2.5828,-1.024,.6627;2.3099,.9517,-.7124;-1.9637,.2095,.0979;-2.3154,-1.0945,-.1512;-1.2322,-2.0161,-.3557;3.9572,-.806,.7001;3.6851,1.163,-.6649;4.5121,.2883,.0387;2.1412,-1.8725,1.169;1.6653,1.6349,-1.2462;-1.4366,-3.0624,-.5578;4.5921,-1.4901,1.2513;4.1094,2.0159,-1.1817;5.5818,.4598,.0727;-4.3489,-.9361,.0569;-3.7803,-2.5307,-.2035; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/ch #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point chloridazon CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 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 755 A 665 A 665 975 755 57 57 1031.8046522296 23 23 23 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 -0.0207009417 0.000000 2.998332 0.000000 4.007661 2.312040 0.000000 4.517631 3.548729 1.340303 0.000000 3.053130 4.792000 4.114971 3.626652 0.000000 5.210724 2.795881 1.440614 2.343904 5.550408 0.000000 2.723257 1.217550 1.431098 2.457846 3.750786 2.488436 0.000000 6.270820 3.967256 2.440658 2.826133 6.274096 1.394055 3.617104 0.000000 5.625396 2.879266 2.461089 3.512494 6.433485 1.394122 3.037797 2.422487 0.000000 1.742510 2.373300 2.401433 2.775340 2.423314 3.748439 1.448323 4.744604 4.412618 0.000000 2.711530 3.605689 2.752849 2.415113 1.366416 4.190816 2.475349 4.965823 5.088699 1.373399 0.000000 4.019066 4.004176 2.271934 1.295729 2.420256 3.546907 2.789382 4.071319 4.634789 2.386238 1.436770 0.000000 7.488653 4.914767 3.717787 4.163141 7.655054 2.408108 4.799738 1.392110 2.792555 6.037525 6.336674 5.432231 0.000000 6.957151 4.087321 3.728646 4.653085 7.784592 2.404180 4.378702 2.785701 1.392133 5.779262 6.431597 5.863587 2.411264 0.000000 7.789402 4.966999 4.222526 4.919802 8.323737 2.782238 5.110859 2.415297 2.419472 6.476570 6.968683 6.201839 1.393894 1.394266 0.000000 6.310151 4.411836 2.642094 2.603645 5.926149 2.145225 3.847893 1.082318 3.397675 4.725745 4.712683 3.704761 2.157593 3.867930 3.401169 0.000000 5.124933 2.503253 2.683634 3.816252 6.231690 2.149096 2.829785 3.399316 1.080424 4.124077 4.949179 4.745345 3.872904 2.154128 3.401272 4.285081 0.000000 4.900304 5.087248 3.234212 2.018417 2.665094 4.361632 3.873679 4.669103 5.492997 3.378331 2.193168 1.085079 5.980558 6.640557 6.853492 4.147109 5.671029 0.000000 8.349353 5.872671 4.583829 4.841439 8.331669 3.388862 5.706749 2.145054 3.876476 6.870115 7.059552 6.064829 1.083932 3.396080 2.153986 2.481951 4.956804 6.487756 0.000000 7.487712 4.608615 4.600555 5.580369 8.544111 3.384564 5.069557 3.869527 2.142717 6.464039 7.212134 6.743333 3.395243 1.083834 2.153146 4.951734 2.474525 7.545688 4.294726 0.000000 8.826806 5.951081 5.306453 5.974255 9.405788 3.866180 6.170009 3.397637 3.400592 7.549768 8.051836 7.262562 2.152978 2.153193 1.083945 4.298786 4.296510 7.877960 2.484094 2.482541 0.000000 2.643825 4.961780 4.730661 4.449103 1.008082 6.165784 4.085160 6.958606 6.963778 2.646297 2.050222 3.324146 8.331950 8.334917 8.945147 6.650896 6.669167 3.657852 9.037404 9.043839 10.028327 0.000000 4.034365 5.629686 4.645754 3.895471 1.006572 6.038876 4.521865 6.596193 7.033964 3.301483 2.052192 2.604005 7.978759 8.341959 8.761831 6.114039 6.935006 2.429198 8.561389 9.158441 9.832066 1.712856 0.000000 C10H8ClN3O 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 0 213.57949999999988 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;1;3;4;5;2;16;17;18;19;20;21;22;23/rA:23nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2126,-1.5324,-.2805;-.2295,-1.8321,-.3111;.2866,.3819,.1099;-.0691,1.661,.2934;-3.6885,1.4359,.2528;1.7074,.1514,.0507;-.6258,-.6999,-.1028;2.4994,1.0215,-.697;2.282,-.9081,.7514;-2.0137,-.2898,-.0462;-2.3921,1.0145,.1586;-1.3281,1.9664,.3196;3.878,.8326,-.739;3.6611,-1.0908,.699;4.4625,-.2245,-.0434;2.0349,1.8412,-1.2297;1.6572,-1.5853,1.3155;-1.554,3.0146,.4854;4.4929,1.5098,-1.3205;4.1086,-1.9148,1.2425;5.5355,-.3736,-.081;-4.4233,.804,-.025;-3.8882,2.4192,.1721; 1.3156117 0.3154890 0.2651476 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= 665 RedAO= T EigKep= 1.22D-06 NBF= 665 NBsUse= 665 1.00D-06 EigRej= -1.00D+00 NBFU= 665 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= 745 745 745 745 745 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1085.75686608959 -1085.80428583444 -0.047419744850 -1085.80404325189 0.000242582550 -1085.80457712474 -0.000533872852 -1085.80461184499 -0.000034720246 -1085.80461548117 -0.000003636184 -1085.80461651200 -0.000001030826 -1085.80461661690 -0.000000104895 -1085.80461662686 -0.000000009962 -1085.80461662761 -0.000000000755 -1085.80461662796 -0.000000000350 -1085.80461662788 0.000000000085 -1085.80461662790 -0.000000000027 -1085.80461663 13 1.081887062335e+03 -4.614825202727e+03 1.415349572476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773714731 LenY= 3773143951 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. PT10759.600S 2022-09-10T00:23:07.000 -101.56621 -19.09381 -14.41122 -14.37916 -14.36326 -10.28948 -10.26344 -10.24508 -10.23345 -10.22396 -10.18296 -10.18129 -10.18102 -10.18007 -10.17954 -9.48063 -7.24456 -7.23590 -7.23544 -1.07603 -1.02683 -0.96908 -0.88935 -0.87931 -0.84653 -0.78882 -0.75694 -0.75386 -0.67748 -0.67290 -0.61908 -0.61404 -0.59041 -0.55530 -0.54441 -0.51409 -0.50390 -0.49088 -0.47186 -0.45526 -0.44383 -0.43818 -0.43375 -0.42941 -0.40690 -0.39304 -0.37577 -0.37071 -0.35741 -0.34238 -0.33077 -0.32942 -0.29044 -0.27029 -0.26091 -0.24838 -0.23720 -0.07074 -0.02437 -0.02094 -0.01960 -0.00725 -0.00119 0.00494 0.02103 0.02435 0.02758 0.04049 0.04288 0.04698 0.05585 0.05797 0.06250 0.07158 0.07194 0.08110 0.08545 0.09162 0.09976 0.10286 0.10643 0.11283 0.11638 0.11794 0.12262 0.12864 0.13465 0.13767 0.14101 0.14404 0.14929 0.14989 0.15375 0.15748 0.15977 0.16291 0.17569 0.17923 0.17964 0.18473 0.18982 0.19261 0.19437 0.19630 0.19975 0.20490 0.20597 0.21007 0.21578 0.21937 0.22405 0.22658 0.23156 0.23465 0.23960 0.24154 0.24892 0.25487 0.25592 0.25901 0.26699 0.26757 0.27456 0.27876 0.28363 0.28686 0.29121 0.29507 0.30274 0.30627 0.31243 0.31448 0.32069 0.32175 0.32926 0.33553 0.33897 0.34013 0.34820 0.35380 0.35891 0.36944 0.37226 0.38047 0.38878 0.39138 0.40117 0.40507 0.41396 0.41574 0.42383 0.43346 0.44175 0.44588 0.44995 0.45010 0.45903 0.46845 0.46952 0.47903 0.48615 0.48726 0.49131 0.50376 0.51197 0.51950 0.52638 0.53777 0.54183 0.54785 0.55408 0.55508 0.56138 0.56768 0.57708 0.57766 0.57881 0.58355 0.58959 0.59205 0.59819 0.60320 0.60746 0.61459 0.61772 0.61868 0.62816 0.63447 0.63863 0.64080 0.64717 0.65352 0.67000 0.67027 0.67324 0.67633 0.68842 0.70537 0.71698 0.71890 0.72185 0.72905 0.73008 0.73397 0.73488 0.74093 0.74401 0.75407 0.76312 0.77164 0.78078 0.78557 0.79578 0.79754 0.81721 0.82516 0.82914 0.83235 0.84155 0.85882 0.87171 0.88413 0.89424 0.91353 0.92020 0.92782 0.93626 0.94409 0.94682 0.95809 0.96430 0.97786 0.98800 1.00139 1.01360 1.01872 1.02179 1.02580 1.04517 1.06082 1.06822 1.08325 1.09562 1.10189 1.10772 1.11308 1.11765 1.11902 1.12743 1.14257 1.14505 1.14835 1.15996 1.16281 1.16752 1.17681 1.18818 1.18876 1.19220 1.20126 1.20336 1.21325 1.21732 1.22136 1.23426 1.24393 1.24647 1.24698 1.26227 1.27346 1.28132 1.28899 1.29494 1.29740 1.30471 1.30653 1.31327 1.32061 1.33008 1.33824 1.34376 1.34783 1.35110 1.36084 1.36469 1.36768 1.38371 1.38720 1.39666 1.40575 1.41190 1.41712 1.42115 1.42992 1.43490 1.44639 1.45445 1.45939 1.46920 1.47703 1.48685 1.49301 1.50409 1.51259 1.52209 1.53045 1.54385 1.55155 1.56265 1.57092 1.58236 1.59635 1.60974 1.62392 1.63755 1.64643 1.65978 1.66981 1.70303 1.71962 1.72641 1.74934 1.76855 1.78136 1.78975 1.80982 1.82439 1.83124 1.84544 1.85561 1.87876 1.89196 1.89983 1.91435 1.93114 1.95240 1.96824 1.97376 1.98317 1.98624 2.00844 2.02486 2.03869 2.07244 2.07937 2.08437 2.09645 2.10836 2.13794 2.14382 2.15211 2.15418 2.16732 2.18480 2.21156 2.22450 2.23487 2.24992 2.26793 2.28547 2.32716 2.33567 2.33728 2.36335 2.36752 2.37908 2.38825 2.40641 2.42440 2.43834 2.45234 2.47206 2.47998 2.49774 2.51612 2.53895 2.56218 2.58914 2.59624 2.60952 2.64527 2.65232 2.68126 2.68838 2.69123 2.71028 2.73952 2.75754 2.76441 2.76972 2.78540 2.79371 2.80501 2.81533 2.81863 2.83213 2.84065 2.84772 2.86243 2.86406 2.87612 2.88146 2.89227 2.89725 2.91496 2.91636 2.92629 2.93796 2.94426 2.97243 2.97634 2.99743 3.00209 3.00643 3.01989 3.04569 3.06758 3.07756 3.08638 3.09945 3.10872 3.12647 3.14041 3.18352 3.18730 3.20703 3.21366 3.22662 3.23046 3.24558 3.26032 3.26993 3.27577 3.27653 3.29232 3.31207 3.33461 3.34288 3.36052 3.37555 3.37778 3.38354 3.40115 3.40891 3.41733 3.44201 3.45543 3.47314 3.47978 3.49572 3.51421 3.53556 3.54945 3.56414 3.56678 3.58892 3.59005 3.60834 3.63716 3.64501 3.64927 3.67057 3.68079 3.70024 3.72319 3.73183 3.73735 3.75126 3.76914 3.78522 3.79607 3.80320 3.81703 3.83487 3.85834 3.88698 3.90388 3.91361 3.96084 3.97620 3.98242 4.01500 4.03771 4.06222 4.06616 4.07749 4.11763 4.13152 4.15375 4.15846 4.17396 4.18483 4.20189 4.20906 4.22553 4.23479 4.25131 4.27094 4.27926 4.31111 4.31371 4.31584 4.33857 4.34336 4.35712 4.37016 4.38546 4.39736 4.41518 4.42369 4.45599 4.46710 4.47152 4.48014 4.49338 4.50970 4.53456 4.54924 4.55918 4.57658 4.58874 4.63211 4.67894 4.70285 4.72666 4.73704 4.75891 4.77827 4.80541 4.82501 4.83509 4.85586 4.89700 4.91489 4.94036 4.96736 5.03238 5.08629 5.12082 5.13589 5.14699 5.15805 5.17162 5.21816 5.27150 5.28012 5.32074 5.34749 5.37458 5.40651 5.43182 5.44389 5.52654 5.62424 5.63825 5.68335 5.72630 5.75498 5.80522 5.88945 5.90427 5.92374 5.94025 5.95406 5.98441 6.07271 6.11397 6.15322 6.30307 6.31967 6.33736 6.42156 6.66571 6.75211 6.80569 7.01318 7.08191 7.08680 7.09070 7.15001 7.15448 7.16882 7.18432 7.19683 7.25103 7.27714 7.30245 7.32112 7.33957 7.35817 7.37354 7.37732 7.44481 7.45204 7.45788 7.46811 7.48307 7.52533 7.55523 7.56995 7.57871 7.64096 7.65329 7.69934 7.70375 7.86684 7.87812 7.90561 7.91831 7.93904 7.96494 7.97049 7.98350 8.03859 8.07590 8.10340 8.19958 8.28304 8.29434 8.39768 8.42228 8.45658 8.46698 8.57555 8.66380 9.38952 10.06974 10.17304 10.25752 10.39255 10.42556 10.50412 10.53719 10.69964 10.84121 10.84565 10.92747 11.05802 11.08735 11.20530 11.51116 11.92076 14.43912 14.50437 14.70291 14.87395 15.10331 23.95539 24.50299 24.96637 24.98325 25.11746 25.17253 25.39181 25.41515 25.56641 25.81378 26.10518 27.17094 28.42699 36.03909 36.06128 36.29144 50.48943 216.07651 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 23 Cl O N N N C C C C C C C C C C H H H H H H H H -0.317834 -0.781243 -0.304967 -0.667885 -0.832447 -0.066625 0.181353 0.313822 0.106735 1.651555 -0.050465 0.153425 -0.252763 -0.121073 -0.276977 0.139040 0.142367 0.157158 0.132908 0.133981 0.132470 0.215053 0.212410 -0.00000 -2.0641 4.2680 0.2117 4.7456 -72.1424 -92.6968 -95.1676 -11.5454 0.2444 -5.4324 14.5265 -6.0279 -8.4987 -11.5454 0.2444 -5.4324 -50.0328 23.1509 -2.5234 -28.6834 25.1603 -11.0495 -5.6638 -4.4349 3.5389 -12.4097 -3556.6224 -916.8384 -225.9559 -133.1838 8.6646 -69.4081 -8.0478 5.5524 -4.6726 -743.2979 -762.5067 -194.1173 -45.8103 -0.6440 10.4577 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-10T00:00:00.000 0 Single Point chloridazon CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1085.8046166 RMSD=3.920e-09 Dipole=-0.7758147,-1.6926566,-0.1377575 Quadrupole=10.4136612,-3.8017687,-6.6118925,8.8759198,0.0761058,-4.0319107 PG=C01 [X(C10H8Cl1N3O1)] 0 -3.1873976734 1.4158097859 0.3874157315 0 -0.2113721181 1.7804906589 0.4040632189 0 0.3491921056 -0.4047643067 -0.1018589276 0 0.0199404452 -1.6840016584 -0.3289201051 0 -3.6030289626 -1.5409959712 -0.2498863472 0 1.7651097325 -0.1450769325 -0.046110897 0 -0.5847123851 0.6480458248 0.1578631264 0 2.5827775146 -1.0239653043 0.6626664242 0 2.3098758144 0.9516647933 -0.7124163831 0 -1.9637418011 0.2095023192 0.0978807644 0 -2.3153821843 -1.0945341322 -0.1512443609 0 -1.2322225535 -2.0160902701 -0.3557144261 0 3.9572173137 -0.8060485569 0.700054366 0 3.6850584735 1.1629657249 -0.6649020331 0 4.5120776194 0.2883156389 0.038664188 0 2.1411990396 -1.8725376702 1.1689727652 0 1.6652539269 1.6349326729 -1.2461978435 0 -1.4366415044 -3.0624006278 -0.5578157084 0 4.5921296305 -1.4901148602 1.2512778394 0 4.1094223812 2.0159212739 -1.1816982817 0 5.5818350657 0.4597765704 0.0726647392 0 -4.3488524866 -0.9361203027 0.056872938 0 -3.7803227078 -2.5307466403 -0.2035461915