Gaussian 16 GINC-HAMILTON16 APULGAR Optimization Naled CONF1 octanol EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 20 20 91 91 404 (5D, 7F) 6-311+G(d,p) 54 54 C1[X(C4H7Br2Cl2O4P)] C1[X(C4H7Br2Cl2O4P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 373.7281609999999 0 1 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6266,2.1814,.0465;2.7548,-.5071,.4738;1.0692,-.4446,-2.0362;.3574,-2.2759,.0635;-2.5475,-.2772,.5772;-1.2137,.2075,-.235;-3.6287,.7684,.0874;-2.9847,-1.6079,-.1379;-2.3165,-.4216,2.0224;.0243,.3501,.3487;.9918,-.6617,-.2955;-3.6527,2.106,.6081;-3.2337,-1.7128,-1.5478;.0101,.191,1.4319;-4.6032,2.5406,.3109;-2.842,2.7004,.1861;-3.5843,2.1115,1.6958;-3.3526,-2.7713,-1.7622;-2.4003,-1.3254,-2.1332;-4.1484,-1.1875,-1.8192; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245998/Gau-1744122.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245998/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Naled/gaussian/octanol/CONF1/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Naled CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 5 6 7 8 10 10 12 12 12 13 13 13 10 11 11 11 6 7 8 9 10 12 13 11 14 15 16 17 18 19 20 1.9513 1.9297 1.7559 1.7711 1.6351 1.5818 1.5727 1.4706 1.376 1.4356 1.4356 1.5411 1.0949 1.0866 1.0902 1.0898 1.0865 1.0897 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 5 1 1 1 6 6 11 2 2 2 3 3 4 7 7 7 15 15 16 8 8 8 18 18 19 5 5 5 5 5 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 8 9 8 9 9 10 12 13 6 11 14 11 14 14 3 4 10 4 10 10 15 16 17 16 17 17 18 19 20 19 20 20 101.9947 104.5796 112.8986 103.2095 118.4604 114.0416 123.6349 120.9984 123.8227 108.0181 110.9544 107.0762 108.6278 113.139 109.0369 110.1843 108.63 110.7501 109.2357 111.1529 106.7863 106.7391 110.7986 111.4459 109.0577 109.023 109.6931 106.4993 111.6532 110.797 108.9126 109.1953 109.6928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 5 1 1 1 6 6 6 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 13 13 13 11 11 11 11 11 11 11 11 11 10 10 10 12 12 12 13 13 13 1 11 14 15 16 17 18 19 20 2 3 4 2 3 4 2 3 4 133.6923 -119.0514 5.478 -76.9469 174.7403 47.6385 -54.6813 51.6758 -178.4794 -123.3768 116.1923 -5.0305 -166.6373 74.7443 -47.7011 170.8412 52.0706 -70.5187 61.0889 -61.7465 179.1952 179.6841 56.8487 -62.2097 -56.6061 -179.4416 61.5001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 421 A 404 A 688 421 2292.8977069508 20 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= 404 RedAO= T EigKep= 1.20D-05 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 Berny optimization. local minimum Step number 17 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00481 0.00844 0.01100 0.01276 0.01763 0.02587 0.06277 0.07421 0.09764 0.10157 0.10262 0.10275 0.10743 0.10811 0.12396 0.12974 0.14347 0.14491 0.15232 0.15987 0.15994 0.16022 0.16214 0.16441 0.16757 0.17602 0.21380 0.22310 0.23042 0.23982 0.24793 0.25358 0.26409 0.26915 0.27977 0.29222 0.30982 0.34124 0.34419 0.34854 0.34888 0.34970 0.35061 0.35229 0.35325 0.39504 0.42484 0.43849 0.45581 0.52132 0.56196 0.61048 0.85860 -5.81218996e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.76688 3.73513 3.37834 3.41469 3.11087 2.99352 2.98311 2.79371 2.62324 2.75798 2.76074 2.93513 2.05864 2.05535 2.06123 2.06161 2.05535 2.06076 2.06001 1.76182 1.83889 1.96131 1.80713 2.08360 1.98271 2.14553 2.12424 2.14234 1.89379 1.97381 1.83126 1.89128 1.97152 1.90347 1.92787 1.88922 1.92463 1.90714 1.95450 1.85803 1.84219 1.90994 1.92579 1.92442 1.92200 1.93726 1.84143 1.92586 1.90782 1.92343 1.93015 1.93311 2.50581 -1.90142 0.26628 -1.06002 -2.96087 1.09773 -0.95973 0.88309 -3.11388 -1.81316 2.32061 0.20961 -2.99920 1.21330 -0.92319 2.90672 0.82941 -1.30054 1.06016 -1.09415 3.10571 -3.12275 1.00612 -1.07721 -0.97014 -3.12446 1.07540 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00006 -0.00001 0.00003 0.00005 -0.00001 0.00002 -0.00008 -0.00012 0.00002 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00007 0.00002 0.00002 0.00003 -0.00004 -0.00000 -0.00002 -0.00000 -0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00003 0.00005 0.00001 -0.00004 -0.00001 -0.00004 0.00005 0.00002 0.00003 -0.00002 -0.00003 -0.00005 -0.00080 -0.00080 -0.00080 0.00013 0.00015 0.00015 0.00067 0.00068 0.00066 0.00003 0.00002 0.00008 -0.00065 -0.00065 -0.00064 -0.00026 -0.00028 -0.00026 0.00006 0.00007 0.00003 0.00007 0.00008 0.00004 0.00003 0.00004 -0.00000 -0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00004 0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00007 -0.00010 0.00003 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00008 -0.00004 -0.00001 -0.00004 -0.00002 0.00003 0.00002 0.00002 0.00000 -0.00003 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00000 -0.00003 0.00001 0.00002 -0.00014 -0.00015 -0.00019 -0.00007 0.00001 0.00001 -0.00032 -0.00027 -0.00029 0.00054 0.00056 0.00056 0.00001 0.00002 0.00002 -0.00020 -0.00017 -0.00020 0.00005 0.00002 0.00007 0.00009 0.00007 0.00011 0.00007 0.00004 0.00009 -0.00002 0.00003 -0.00003 0.00008 -0.00001 0.00003 0.00002 -0.00001 0.00003 -0.00004 -0.00011 -0.00003 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00008 -0.00012 0.00005 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00007 0.00009 -0.00002 0.00001 -0.00008 -0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00001 0.00003 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00004 0.00004 0.00003 -0.00005 -0.00002 -0.00003 -0.00095 -0.00095 -0.00099 0.00005 0.00016 0.00016 0.00036 0.00041 0.00037 0.00057 0.00058 0.00063 -0.00064 -0.00063 -0.00062 -0.00047 -0.00045 -0.00045 0.00011 0.00009 0.00010 0.00016 0.00014 0.00015 0.00010 0.00008 0.00009 3.76686 3.73516 3.37831 3.41477 3.11086 2.99355 2.98313 2.79371 2.62327 2.75794 2.76063 2.93510 2.05864 2.05535 2.06123 2.06161 2.05536 2.06078 2.06003 1.76190 1.83877 1.96136 1.80714 2.08356 1.98272 2.14554 2.12422 2.14241 1.89389 1.97379 1.83127 1.89120 1.97150 1.90349 1.92789 1.88923 1.92459 1.90713 1.95453 1.85802 1.84220 1.90997 1.92578 1.92440 1.92202 1.93724 1.84147 1.92590 1.90785 1.92338 1.93013 1.93308 2.50487 -1.90237 0.26529 -1.05997 -2.96071 1.09790 -0.95937 0.88350 -3.11350 -1.81259 2.32119 0.21024 -2.99984 1.21267 -0.92380 2.90625 0.82896 -1.30099 1.06027 -1.09406 3.10581 -3.12259 1.00626 -1.07706 -0.97005 -3.12438 1.07548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000008 0.001500 0.000494 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.906101e-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 1 2 3 4 5 5 5 5 6 7 8 10 10 12 12 12 13 13 13 10 11 11 11 6 7 8 9 10 12 13 11 14 15 16 17 18 19 20 1.9933 1.9765 1.7877 1.807 1.6462 1.5841 1.5786 1.4784 1.3882 1.4595 1.4609 1.5532 1.0894 1.0876 1.0908 1.091 1.0876 1.0905 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 8 5 5 5 1 1 1 6 6 11 2 2 2 3 3 4 7 7 7 15 15 16 8 8 8 18 18 19 5 5 5 5 5 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 8 9 8 9 9 10 12 13 6 11 14 11 14 14 3 4 10 4 10 10 15 16 17 16 17 17 18 19 20 19 20 20 100.9446 105.3607 112.3748 103.5411 119.3814 113.6008 122.9299 121.7097 122.7471 108.5063 113.091 104.9235 108.3623 112.9596 109.0609 110.4591 108.2441 110.2732 109.2711 111.9846 106.4573 105.5496 109.4314 110.3398 110.2611 110.1226 110.9968 105.5062 110.3437 109.31 110.2043 110.5897 110.7591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 5 1 1 1 6 6 6 14 14 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 13 13 13 11 11 11 11 11 11 11 11 10 10 10 12 12 12 13 13 13 1 11 14 15 16 17 18 19 20 2 3 4 2 3 4 2 3 143.5726 -108.9435 15.2565 -60.7346 -169.6451 62.8955 -54.9885 50.5974 -178.4119 -103.8865 132.9612 12.0095 -171.8415 69.5169 -52.8946 166.5427 47.5219 -74.5153 60.7429 -62.6904 177.9439 -178.9204 57.6463 -61.7194 -55.5852 -179.0185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0276096018 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.6266,2.1814,.0465;2.7548,-.5071,.4738;1.0692,-.4446,-2.0362;.3574,-2.2759,.0635;-2.5475,-.2772,.5772;-1.2137,.2075,-.235;-3.6287,.7684,.0874;-2.9847,-1.6079,-.1379;-2.3165,-.4216,2.0224;.0242,.3501,.3487;.9918,-.6617,-.2955;-3.6527,2.106,.6081;-3.2337,-1.7128,-1.5478;.0101,.191,1.4319;-4.6032,2.5406,.3109;-2.842,2.7004,.1861;-3.5843,2.1115,1.6958;-3.3526,-2.7713,-1.7622;-2.4003,-1.3254,-2.1332;-4.1484,-1.1875,-1.8192; 0.000000 3.455351 0.000000 3.380704 3.024148 0.000000 4.465468 3.007386 2.875666 0.000000 4.049845 5.308245 4.465280 3.563361 0.000000 2.713340 4.094061 2.980137 2.953755 1.635125 0.000000 4.483915 6.521076 5.296348 5.015763 1.581833 2.500177 0.000000 5.237806 5.876033 4.625097 3.414215 1.572706 2.538049 2.472360 0.000000 4.397947 5.303137 5.285484 3.798144 1.470648 2.589937 2.623399 2.553578 0.000000 1.951329 2.864642 2.722403 2.662437 2.656990 1.376027 3.686060 3.622797 2.979267 0.000000 2.886813 1.929717 1.755943 1.771130 3.665540 2.371343 4.851891 4.090586 4.046652 1.541128 0.000000 4.316655 6.921098 5.982853 5.964835 2.627183 3.203781 1.435574 3.846580 3.189733 4.082920 5.481640 0.000000 5.710395 6.434471 4.512429 3.976128 2.654743 3.080841 2.997783 1.435565 3.905757 4.297294 4.530769 4.405387 0.000000 2.502251 2.989669 3.681507 2.842296 2.736986 2.067939 3.921989 3.830058 2.477344 1.094910 2.162101 4.214524 4.798479 0.000000 5.248796 7.965819 6.826145 6.918662 3.498090 4.150946 2.034723 4.475592 4.114944 5.119834 6.475078 1.086594 4.839612 5.297185 0.000000 3.510049 6.457141 5.488826 5.917366 3.017536 3.007240 2.088252 4.322804 3.659909 3.710208 5.121924 1.090178 4.757741 3.998006 1.772781 0.000000 4.522916 6.966581 6.489714 6.119702 2.834048 3.601798 2.095870 4.189965 2.851368 4.235369 5.709334 1.089834 5.026859 4.083833 1.772119 1.782406 0.000000 6.605654 6.886711 5.004136 4.164523 3.513077 3.972478 4.003376 2.031552 4.573615 5.059895 5.047329 5.431102 1.086476 5.503215 5.837601 5.830567 5.987733 0.000000 5.119591 5.834427 3.580848 3.651583 2.909757 2.713086 3.289995 2.098259 4.253574 3.852973 3.914548 4.567049 1.089687 4.562798 5.076604 4.666978 5.279678 1.770685 0.000000 6.134400 7.305814 5.274745 5.003210 3.022281 3.615021 2.780415 2.087496 4.324357 4.947235 5.387026 4.121246 1.089228 5.455552 4.317658 4.565398 4.853478 1.773425 1.781505 0.000000 C4H7Br2Cl2O4P 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.7248,2.1746,.3136;-2.9361,-.3063,-.6324;-1.3307,-.7534,1.8912;-.6202,-2.2187,-.479;2.3716,-.2849,-.5608;1.0313,.1063,.2902;3.4745,.6129,.132;2.7362,-1.7371,-.0797;2.1819,-.1651,-2.0142;-.1811,.4005,-.2902;-1.2056,-.6667,.1418;3.5646,2.0186,-.1451;2.9358,-2.0967,1.2957;-.1382,.4322,-1.3839;4.5206,2.3543,.2476;2.7634,2.5638,.3543;3.5314,2.2166,-1.2163;3.0086,-3.1804,1.3238;2.099,-1.7826,1.9189;3.8602,-1.6657,1.6779; 0.4793802 0.2533204 0.2032645 -482.85772 -482.84326 -101.58307 -101.58199 -77.22241 -62.51083 -62.49643 -56.33153 -56.32707 -56.32696 -56.31687 -56.31277 -56.31271 -19.19521 -19.17730 -19.17685 -19.11641 -10.37010 -10.33228 -10.23100 -10.22976 -9.49872 -9.49764 -8.72076 -8.70628 -7.26391 -7.26290 -7.25297 -7.25277 -7.25178 -7.25176 -6.70322 -6.55337 -6.53863 -6.53832 -6.53809 -6.52458 -6.52430 -4.86593 -4.86505 -4.86375 -2.66405 -2.65995 -2.65970 -2.64892 -2.64799 -2.64799 -2.64516 -2.64493 -2.63420 -2.63419 -1.14458 -1.09267 -1.06659 -1.00663 -0.96006 -0.86051 -0.83794 -0.81240 -0.75515 -0.72851 -0.71677 -0.64524 -0.60393 -0.56850 -0.54931 -0.52978 -0.51038 -0.50156 -0.48266 -0.47933 -0.47172 -0.45891 -0.45618 -0.44193 -0.40166 -0.38764 -0.37533 -0.36696 -0.36157 -0.35584 -0.35469 -0.34501 -0.34232 -0.33602 -0.33039 -0.32709 -0.32385 -0.30778 -0.30304 -0.29329 -0.06555 -0.05048 -0.02564 -0.00587 0.00161 0.01311 0.01476 0.01583 0.03369 0.03659 0.04273 0.04690 0.05326 0.05764 0.06333 0.06729 0.06757 0.07030 0.07566 0.08117 0.08719 0.08848 0.09239 0.09572 0.09691 0.09884 0.10357 0.11118 0.11695 0.11858 0.12544 0.12912 0.13251 0.13443 0.14479 0.15003 0.15586 0.15896 0.16798 0.17110 0.17148 0.17417 0.18263 0.18409 0.18991 0.19879 0.20644 0.21369 0.22114 0.22655 0.23885 0.24154 0.24813 0.25507 0.26390 0.26920 0.27688 0.28581 0.28962 0.30219 0.30412 0.30933 0.31717 0.32398 0.32971 0.33492 0.34040 0.34989 0.35892 0.36364 0.36964 0.37508 0.38108 0.38681 0.40221 0.41396 0.42395 0.42459 0.43471 0.44358 0.44471 0.45374 0.47143 0.47407 0.47769 0.48503 0.49360 0.49945 0.50786 0.51144 0.52242 0.52722 0.54461 0.54975 0.56475 0.57434 0.59271 0.60616 0.61915 0.62910 0.63563 0.64838 0.65347 0.65963 0.67020 0.67652 0.69064 0.69551 0.70653 0.71986 0.72564 0.73830 0.74527 0.77822 0.79280 0.80066 0.81445 0.83993 0.84769 0.86560 0.87801 0.88988 0.90784 0.91243 0.91865 0.92147 0.94846 0.95890 0.96511 0.98156 1.00139 1.02052 1.03088 1.04019 1.04475 1.06291 1.08047 1.09700 1.10207 1.12730 1.14379 1.15171 1.17164 1.17905 1.20022 1.21367 1.22036 1.22206 1.24015 1.25783 1.26835 1.28507 1.31243 1.35439 1.36535 1.41223 1.42260 1.45473 1.47537 1.51075 1.54404 1.55463 1.56899 1.57593 1.58412 1.58748 1.59807 1.60830 1.65023 1.67109 1.68237 1.69243 1.69864 1.72640 1.73430 1.75730 1.77104 1.79062 1.80274 1.81290 1.84378 1.86301 1.90007 1.95588 1.98156 2.02087 2.02719 2.03507 2.04808 2.07841 2.09484 2.10895 2.13680 2.14496 2.17395 2.18979 2.20916 2.25874 2.29403 2.33429 2.35838 2.40011 2.42734 2.43919 2.46467 2.47783 2.48633 2.49795 2.50553 2.51108 2.53954 2.54544 2.56940 2.64031 2.65919 2.73665 2.77267 2.78016 2.79179 2.82471 2.83368 2.85310 2.86558 2.88410 2.90517 2.91405 2.95895 2.97096 2.98464 3.01172 3.06157 3.08294 3.08771 3.10016 3.10986 3.11794 3.15078 3.21677 3.27872 3.41975 3.45392 3.60271 3.75467 3.78331 3.78641 3.80452 3.81460 3.98601 4.01241 4.03649 4.13918 4.15001 4.17487 4.18459 4.24817 4.28303 4.33625 4.34310 4.51720 4.55546 4.97955 5.00514 5.01434 5.02850 5.05151 5.09173 5.15399 5.16831 5.26382 5.47471 5.49983 5.53712 6.72140 6.78094 7.29900 7.56383 7.57579 7.59892 7.64088 7.67182 7.74747 9.77935 9.80987 13.94024 13.97637 14.13532 23.41930 23.69596 23.90802 23.91471 25.92592 26.00202 26.06442 26.20772 26.40552 26.70906 47.98574 48.03826 49.87841 49.87924 49.89044 49.93749 163.39882 215.77742 215.82088 289.76215 289.77334 289.79441 289.84250 289.89263 289.960461020 .794941020 .86018 1-A. 1.9793 1.2139 3.6574 4.3322 -113.3742 -114.1185 -128.2276 4.3057 12.5005 -6.1892 5.1993 4.4549 -9.6542 4.3057 12.5005 -6.1892 -48.3496 47.8527 23.2743 8.7664 38.4218 21.2426 -41.2254 10.9819 8.5585 -17.9567 -3283.5685 -1502.1874 -775.7202 63.6878 143.0695 -19.1272 16.8013 92.6770 2.4545 -743.9027 -725.5373 -380.5709 -44.9824 37.1927 -17.7429 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4912,2.0532,.965;2.7928,-.5679,.3101;1.0258,.3464,-2.0595;.3997,-2.1857,-.7215;-2.6292,-.2796,.7228;-1.2685,.1889,-.0765;-3.6883,.7436,.139;-3.0452,-1.6552,.0697;-2.4246,-.3565,2.185;-.0091,.1788,.5073;.9832,-.4925,-.4813;-3.5383,2.185,.3117;-3.2647,-1.814,-1.3659;.0156,-.3576,1.4552;-4.4663,2.6203,-.052;-2.6964,2.5365,-.2862;-3.3976,2.428,1.3659;-3.294,-2.8875,-1.5386;-2.4446,-1.3646,-1.9268;-4.2157,-1.3559,-1.6381; 0.000000 3.549125 0.000000 3.513767 3.094025 0.000000 4.563039 3.067274 2.931468 0.000000 3.903538 5.445262 4.635955 3.859245 0.000000 2.767133 4.149178 3.036550 2.972800 1.646204 0.000000 4.457086 6.614596 5.216661 5.102235 1.584102 2.491903 0.000000 5.201938 5.943197 5.011241 3.574198 1.578593 2.564898 2.484422 0.000000 3.974569 5.548042 5.514960 4.446428 1.478370 2.597770 2.644413 2.558558 0.000000 1.993350 2.906311 2.772622 2.695890 2.668612 1.388159 3.740468 3.573911 2.989297 0.000000 2.968904 1.976547 1.787743 1.806976 3.813699 2.387020 4.871829 4.228838 4.329034 1.553202 0.000000 4.084295 6.903704 5.462079 5.973178 2.658906 3.047539 1.459460 3.879272 3.347936 4.064346 5.314270 0.000000 5.873293 6.407363 4.853516 3.739137 2.668565 3.107903 2.997581 1.460920 3.929232 4.251942 4.535751 4.345281 0.000000 2.505727 3.011295 3.724091 2.868360 2.745420 2.072087 4.082111 3.601639 2.547025 1.089386 2.168950 4.516963 4.565072 0.000000 5.092476 7.936649 6.274115 6.872024 3.519228 4.017330 2.040603 4.507145 4.246642 5.112852 6.290525 1.087645 4.778476 5.588161 0.000000 3.458365 6.334363 4.668646 5.663455 2.992129 2.755776 2.092597 4.221157 3.814409 3.662027 4.769904 1.090755 4.518349 4.331672 1.787285 0.000000 3.927337 6.957760 5.969308 6.329546 2.887041 3.409888 2.104060 4.298462 3.061202 4.156713 5.579619 1.090956 5.047299 4.406538 1.785942 1.797970 0.000000 6.708662 6.770985 5.421228 3.847516 3.515253 3.962865 4.019233 2.041288 4.585454 4.937398 5.014743 5.404928 1.087646 5.129909 5.824109 5.598634 6.058133 0.000000 5.353787 5.750491 3.871499 3.196392 2.869160 2.687041 3.202935 2.105042 4.233625 3.773397 3.820908 4.336692 1.090506 4.301674 4.845835 4.239505 5.112143 1.786463 0.000000 6.368094 7.316702 5.527047 4.778114 3.041238 3.675687 2.800665 2.091863 4.338445 4.965177 5.395474 4.098545 1.090113 5.335561 4.288187 4.391564 4.900065 1.790321 1.794505 0.000000 C4H7Br2Cl2O4P 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.5739,2.217,.0391;-3.0126,-.2898,-.5647;-1.353,-.5706,2.0314;-.7508,-2.3346,-.2312;2.4314,-.1858,-.6187;1.0458,-.0163,.2539;3.4943,.4287,.3823;2.7531,-1.7311,-.5966;2.3102,.3741,-1.9816;-.1765,.2978,-.3244;-1.2511,-.666,.2491;3.4123,1.8146,.8325;2.8813,-2.4939,.6427;-.1668,.2141,-1.4105;4.334,1.9983,1.38;2.5515,1.9316,1.492;3.3436,2.4878,-.0232;2.8575,-3.5396,.3443;2.0482,-2.274,1.3112;3.8321,-2.2524,1.118; 0.4648765 0.2497097 0.1980360 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= 416 416 416 416 416 MxSgAt= 20 MxSgA2= 20. 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= 404 RedAO= T EigKep= 1.47D-05 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 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= 415 414 415 415 415 MxSgAt= 20 MxSgA2= 20. 1 7.78697022e-01 4.77598900e-01 1.43894123e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 17 17 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 0.000678812 0.013968294 0.001980560 0.016140058 0.000855123 0.008421302 0.001016099 0.000859647 -0.018540512 -0.005401545 -0.015631539 0.003695232 -0.003831097 -0.000903352 -0.004968588 -0.008881624 0.000802870 -0.002573969 -0.002783917 -0.005984892 -0.002268821 0.000462281 -0.001840662 0.006931465 0.001945152 -0.000127072 0.009137684 0.005424400 -0.002324388 0.006773711 -0.002175592 0.001372911 0.001509037 -0.001169715 0.012718582 0.003524795 -0.002808139 -0.002600708 -0.013491827 -0.000433088 0.000876760 -0.002895462 -0.001433461 -0.000658607 -0.001306278 0.001863706 -0.000623332 -0.001628903 0.000228132 -0.001796035 0.001331288 0.000115728 -0.001877550 0.001323827 0.002382952 0.001263258 0.001414088 -0.001339141 0.001650693 0.001631372 0.018540512 0.005754743 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6867.88336836015 -6867.88337034619 -0.000001986042 -6867.88337035225 -0.000000006066 -6867.88337036621 -0.000000013959 -6867.88337036735 -0.000000001135 -6867.88337036755 -0.000000000202 -6867.88337036741 0.000000000138 -6867.88337037 7 6.857342404987e+03 -2.090476380524e+04 4.916307669256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246363885 LenY= 4246186203 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) PT41267.900S 2024-05-16T19:51:16.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br Cl Cl P O O O O C C C C H H H H H H H -0.040024 0.040280 -0.337351 -0.276759 0.507054 -0.150236 -0.247337 -0.206213 -0.328262 -0.709340 0.988078 -0.306907 -0.387825 0.299513 0.188680 0.183577 0.202455 0.190265 0.194991 0.195360 -0.00000 -482.85957 -482.84244 -101.58586 -101.58549 -77.22309 -62.51237 -62.49540 -56.33319 -56.32860 -56.32851 -56.31590 -56.31176 -56.31170 -19.19612 -19.17743 -19.17715 -19.11582 -10.37884 -10.33628 -10.23359 -10.23257 -9.50046 -9.50014 -8.72191 -8.70498 -7.26588 -7.26552 -7.25467 -7.25461 -7.25443 -7.25425 -6.70325 -6.55464 -6.53969 -6.53941 -6.53676 -6.52325 -6.52301 -4.86619 -4.86514 -4.86363 -2.66519 -2.66110 -2.66087 -2.64901 -2.64901 -2.64751 -2.64380 -2.64360 -2.63288 -2.63288 -1.13841 -1.08579 -1.05990 -1.00227 -0.94749 -0.85661 -0.83050 -0.80745 -0.75180 -0.73035 -0.71627 -0.64213 -0.60397 -0.56421 -0.54341 -0.52532 -0.50619 -0.49602 -0.47957 -0.47598 -0.46631 -0.45751 -0.44902 -0.44354 -0.40645 -0.38280 -0.37664 -0.36592 -0.36065 -0.35800 -0.35441 -0.34471 -0.34036 -0.33718 -0.33046 -0.32526 -0.32416 -0.31046 -0.30344 -0.29534 -0.07971 -0.06345 -0.03569 -0.01024 -0.00230 0.00923 0.01437 0.01538 0.03228 0.03712 0.04166 0.04759 0.04972 0.05904 0.05989 0.06585 0.06644 0.07093 0.07678 0.08181 0.08376 0.08694 0.08933 0.09192 0.09589 0.10016 0.10437 0.11060 0.11192 0.11631 0.11886 0.12570 0.12816 0.13606 0.14071 0.14323 0.14998 0.15642 0.16114 0.16689 0.17086 0.17746 0.18004 0.18551 0.19456 0.20199 0.20888 0.21302 0.21738 0.22196 0.23307 0.24315 0.25156 0.25320 0.26391 0.26786 0.27821 0.28464 0.28884 0.30050 0.30264 0.30921 0.31470 0.32095 0.32312 0.34115 0.34969 0.35130 0.35565 0.35919 0.37023 0.37647 0.37820 0.38389 0.39087 0.40866 0.42356 0.42477 0.42853 0.44101 0.44350 0.44518 0.46423 0.47165 0.47839 0.49073 0.49603 0.50083 0.50624 0.51409 0.52836 0.53340 0.54358 0.54467 0.54960 0.57540 0.58418 0.60634 0.62347 0.62813 0.63696 0.64343 0.64972 0.66037 0.66590 0.67671 0.68738 0.69299 0.70087 0.71214 0.71769 0.73036 0.73698 0.76689 0.78273 0.79008 0.80988 0.83409 0.84566 0.86252 0.87447 0.89513 0.89759 0.90098 0.91613 0.92255 0.93611 0.94709 0.95553 0.96585 0.97605 1.00716 1.01415 1.02571 1.04343 1.05221 1.07775 1.09513 1.10393 1.11121 1.12451 1.15494 1.16332 1.17375 1.18860 1.21439 1.21749 1.22973 1.23670 1.25116 1.26470 1.28046 1.29762 1.34402 1.35329 1.40856 1.42187 1.45167 1.46241 1.49979 1.53453 1.55174 1.56266 1.56918 1.57939 1.59013 1.59825 1.60311 1.64090 1.66424 1.68575 1.69137 1.69891 1.71860 1.72763 1.74019 1.75981 1.77744 1.78497 1.80042 1.84157 1.85793 1.89028 1.95849 1.96700 1.98894 2.00833 2.02558 2.04220 2.06966 2.09272 2.10061 2.13931 2.14853 2.16692 2.17922 2.18891 2.24819 2.28716 2.31826 2.34225 2.38714 2.42799 2.43675 2.45182 2.48547 2.48684 2.50374 2.50968 2.51613 2.51962 2.54316 2.56660 2.63341 2.65001 2.71987 2.75519 2.76123 2.79559 2.81372 2.82638 2.84237 2.85346 2.87636 2.89056 2.89822 2.94331 2.96030 2.97361 3.00262 3.03469 3.05773 3.06979 3.07791 3.08625 3.09916 3.12344 3.19936 3.26120 3.40791 3.44589 3.59043 3.73869 3.78099 3.78646 3.80208 3.80995 3.95551 3.98844 4.02546 4.13712 4.14667 4.17773 4.18274 4.23394 4.27338 4.31880 4.32943 4.50327 4.54045 4.97776 4.99878 5.01272 5.03073 5.05668 5.08376 5.15137 5.16758 5.25300 5.43330 5.45906 5.51397 6.70410 6.76515 7.29305 7.56026 7.58109 7.59162 7.63752 7.66724 7.72869 9.75681 9.80012 13.93473 13.96025 14.11897 23.39856 23.68747 23.89575 23.90253 25.88785 25.97948 26.03135 26.15862 26.37965 26.66852 47.97138 48.02531 49.87120 49.87595 49.88820 49.93626 163.38957 215.75069 215.80839 289.75874 289.77757 289.78684 289.83920 289.88392 289.937971020 .777101020 .84327 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 Br Br Cl Cl P O O O O C C C C H H H H H H H -0.044447 0.026718 -0.294159 -0.242729 0.455235 -0.169251 -0.266593 -0.222293 -0.310295 -0.585520 0.820077 -0.288393 -0.362016 0.297878 0.190804 0.197506 0.207015 0.195983 0.197247 0.197233 -0.00000 5.88424322e-01 -2.77874967e-01 1.78308800e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4956 -0.7063 4.5322 4.8245 -116.6562 -112.3972 -129.6738 -0.2103 16.6926 0.5929 2.9195 7.1785 -10.0981 -0.2103 16.6926 0.5929 -60.7284 34.7054 16.7005 14.2894 25.2600 34.0349 -45.6427 12.3616 10.6797 1.0567 -3383.8179 -1534.2251 -770.6547 21.1580 203.5184 -54.4961 9.6324 95.1545 15.5919 -762.9451 -746.8619 -408.5344 7.4747 56.0966 -7.0054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -6867.8833704 7.647E-9 1.41E-5 3.0862316,3.7650455,-6.8512771,-4.8111315,10.9705816,4.4944742 C01 [X(C4H7Br2Cl2O4P1)] -0.6686815 0.5290179 -1.6958377 0.000001541 -0.000009435 0.000005646 -0.000000942 0.000015020 -0.000009677 -0.000007155 0.000010900 0.000009835 0.000003078 0.000005015 -0.000021607 -0.000005810 -0.000003511 -0.000011909 -0.000008941 -0.000053906 -0.000014999 -0.000009533 -0.000026036 0.000017851 0.000019394 0.000019796 -0.000005125 0.000000837 -0.000014472 0.000007505 0.000022524 0.000027300 -0.000007445 -0.000004741 0.000033222 -0.000003931 -0.000001568 0.000021158 0.000018788 -0.000007744 0.000002825 -0.000009256 0.000002081 -0.000006514 -0.000000831 -0.000004917 -0.000011314 0.000016701 -0.000010016 -0.000004469 0.000017772 -0.000004632 -0.000015680 0.000011961 0.000009837 0.000004733 -0.000014397 0.000003286 0.000007168 -0.000006207 0.000003421 -0.000001798 -0.000000675 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4912,2.0532,.965;2.7928,-.5679,.3101;1.0258,.3464,-2.0595;.3997,-2.1857,-.7215;-2.6292,-.2796,.7228;-1.2685,.1889,-.0765;-3.6883,.7436,.139;-3.0452,-1.6552,.0697;-2.4246,-.3565,2.185;-.0091,.1788,.5073;.9832,-.4925,-.4813;-3.5383,2.185,.3117;-3.2647,-1.814,-1.3659;.0156,-.3576,1.4552;-4.4663,2.6203,-.052;-2.6964,2.5365,-.2862;-3.3976,2.428,1.3659;-3.294,-2.8875,-1.5386;-2.4446,-1.3646,-1.9268;-4.2157,-1.3559,-1.6381; Gaussian 16 GINC-HAMILTON16 APULGAR Optimization Naled CONF1 octanol EM64L-G16RevC.01 54 C1[X(C4H7Br2Cl2O4P)] 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4912,2.0532,.965;2.7928,-.5679,.3101;1.0258,.3464,-2.0595;.3997,-2.1857,-.7215;-2.6292,-.2796,.7228;-1.2685,.1889,-.0765;-3.6883,.7436,.139;-3.0452,-1.6552,.0697;-2.4246,-.3565,2.185;-.0091,.1788,.5073;.9832,-.4925,-.4813;-3.5383,2.185,.3117;-3.2647,-1.814,-1.3659;.0156,-.3576,1.4552;-4.4663,2.6203,-.052;-2.6964,2.5365,-.2862;-3.3976,2.428,1.3659;-3.294,-2.8875,-1.5386;-2.4446,-1.3646,-1.9268;-4.2157,-1.3559,-1.6381; Optimization Naled CONF1 octanol 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 79 79 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 24.5000000 24.5000000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/G1_new2/Naled/gaussian/octanol/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 1 2 3 4 5 5 5 5 6 7 8 10 10 12 12 12 13 13 13 10 11 11 11 6 7 8 9 10 12 13 11 14 15 16 17 18 19 20 1.9933 1.9765 1.7877 1.807 1.6462 1.5841 1.5786 1.4784 1.3882 1.4595 1.4609 1.5532 1.0894 1.0876 1.0908 1.091 1.0876 1.0905 1.0901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 8 5 5 5 1 1 1 6 6 11 2 2 2 3 3 4 7 7 7 15 15 16 8 8 8 18 18 19 5 5 5 5 5 5 6 7 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 8 9 8 9 9 10 12 13 6 11 14 11 14 14 3 4 10 4 10 10 15 16 17 16 17 17 18 19 20 19 20 20 100.9446 105.3607 112.3748 103.5411 119.3814 113.6008 122.9299 121.7097 122.7471 108.5063 113.091 104.9235 108.3623 112.9596 109.0609 110.4591 108.2441 110.2732 109.2711 111.9846 106.4573 105.5496 109.4314 110.3398 110.2611 110.1226 110.9968 105.5062 110.3437 109.31 110.2043 110.5897 110.7591 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 5 1 1 1 6 6 6 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 7 7 7 8 8 8 10 10 10 12 12 12 13 13 13 11 11 11 11 11 11 11 11 11 10 10 10 12 12 12 13 13 13 1 11 14 15 16 17 18 19 20 2 3 4 2 3 4 2 3 4 143.5726 -108.9435 15.2565 -60.7346 -169.6451 62.8955 -54.9885 50.5974 -178.4119 -103.8865 132.9612 12.0095 -171.8415 69.5169 -52.8946 166.5427 47.5219 -74.5153 60.7429 -62.6904 177.9439 -178.9204 57.6463 -61.7194 -55.5852 -179.0185 61.6158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00167 0.00447 0.00529 0.00869 0.01028 0.02266 0.04550 0.06795 0.07410 0.08265 0.08362 0.08373 0.08381 0.08402 0.10739 0.10819 0.11528 0.11816 0.12676 0.13715 0.13756 0.14182 0.14544 0.15082 0.15239 0.16223 0.17688 0.18681 0.18764 0.18901 0.19068 0.19284 0.19858 0.21058 0.24911 0.27068 0.27984 0.29523 0.31291 0.31865 0.32641 0.34026 0.34122 0.34482 0.34512 0.34533 0.35495 0.35524 0.38081 0.39310 0.42202 0.43943 0.62435 Angle between quadratic step and forces= 66.18 degrees. 1 2 3 0.00088127 0.00000104 0.00000000 0.00000029 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.76688 3.73513 3.37834 3.41469 3.11087 2.99352 2.98311 2.79371 2.62324 2.75798 2.76074 2.93513 2.05864 2.05535 2.06123 2.06161 2.05535 2.06076 2.06001 1.76182 1.83889 1.96131 1.80713 2.08360 1.98271 2.14553 2.12424 2.14234 1.89379 1.97381 1.83126 1.89128 1.97152 1.90347 1.92787 1.88922 1.92463 1.90714 1.95450 1.85803 1.84219 1.90994 1.92579 1.92442 1.92200 1.93726 1.84143 1.92586 1.90782 1.92343 1.93015 1.93311 2.50581 -1.90142 0.26628 -1.06002 -2.96087 1.09773 -0.95973 0.88309 -3.11388 -1.81316 2.32061 0.20961 -2.99920 1.21330 -0.92319 2.90672 0.82941 -1.30054 1.06016 -1.09415 3.10571 -3.12275 1.00612 -1.07721 -0.97014 -3.12446 1.07540 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00008 0.00007 -0.00002 0.00001 -0.00008 0.00001 0.00001 0.00009 0.00001 -0.00010 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00025 -0.00035 0.00007 0.00003 -0.00015 0.00012 0.00007 -0.00003 0.00002 0.00024 -0.00005 -0.00001 -0.00013 -0.00007 0.00003 0.00003 0.00004 -0.00006 -0.00005 0.00003 0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00007 0.00002 0.00002 -0.00001 -0.00003 -0.00004 0.00003 0.00004 -0.00189 -0.00187 -0.00191 -0.00016 0.00012 0.00004 0.00039 0.00056 0.00048 0.00135 0.00135 0.00145 -0.00040 -0.00038 -0.00036 -0.00095 -0.00090 -0.00092 0.00021 0.00019 0.00023 0.00038 0.00037 0.00040 0.00023 0.00021 0.00025 -0.00003 -0.00001 -0.00008 0.00007 -0.00002 0.00001 -0.00008 0.00001 0.00001 0.00009 0.00001 -0.00010 0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00025 -0.00035 0.00007 0.00003 -0.00015 0.00012 0.00007 -0.00003 0.00002 0.00024 -0.00005 -0.00001 -0.00013 -0.00007 0.00003 0.00003 0.00004 -0.00006 -0.00005 0.00003 0.00001 -0.00003 -0.00001 -0.00005 0.00000 0.00007 0.00002 0.00002 -0.00001 -0.00003 -0.00004 0.00003 0.00004 -0.00189 -0.00187 -0.00191 -0.00016 0.00012 0.00004 0.00039 0.00056 0.00048 0.00135 0.00135 0.00145 -0.00040 -0.00038 -0.00036 -0.00095 -0.00090 -0.00092 0.00021 0.00019 0.00023 0.00038 0.00037 0.00040 0.00023 0.00021 0.00025 3.76685 3.73513 3.37826 3.41476 3.11086 2.99353 2.98303 2.79373 2.62325 2.75807 2.76075 2.93503 2.05865 2.05534 2.06121 2.06159 2.05535 2.06077 2.06000 1.76206 1.83854 1.96138 1.80717 2.08345 1.98283 2.14561 2.12421 2.14237 1.89403 1.97376 1.83125 1.89114 1.97145 1.90350 1.92790 1.88926 1.92457 1.90709 1.95453 1.85804 1.84216 1.90993 1.92574 1.92442 1.92207 1.93728 1.84145 1.92585 1.90779 1.92338 1.93018 1.93315 2.50393 -1.90329 0.26436 -1.06018 -2.96074 1.09777 -0.95934 0.88365 -3.11340 -1.81181 2.32196 0.21106 -2.99960 1.21292 -0.92355 2.90577 0.82852 -1.30145 1.06037 -1.09396 3.10593 -3.12237 1.00648 -1.07681 -0.96992 -3.12425 1.07565 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000008 0.002848 0.000881 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.612515e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 421 A 404 A 404 688 421 91 91 2263.2606542008 20 20 20 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 -0.0285171896 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.549125 0.000000 3.513767 3.094025 0.000000 4.563039 3.067274 2.931468 0.000000 3.903538 5.445262 4.635955 3.859245 0.000000 2.767133 4.149178 3.036550 2.972800 1.646204 0.000000 4.457086 6.614596 5.216661 5.102235 1.584102 2.491903 0.000000 5.201938 5.943197 5.011241 3.574198 1.578593 2.564898 2.484422 0.000000 3.974569 5.548042 5.514960 4.446428 1.478370 2.597770 2.644413 2.558558 0.000000 1.993350 2.906311 2.772622 2.695890 2.668612 1.388159 3.740468 3.573911 2.989297 0.000000 2.968904 1.976547 1.787743 1.806976 3.813699 2.387020 4.871829 4.228838 4.329034 1.553202 0.000000 4.084295 6.903704 5.462079 5.973178 2.658906 3.047539 1.459460 3.879272 3.347936 4.064346 5.314270 0.000000 5.873293 6.407363 4.853516 3.739137 2.668565 3.107903 2.997581 1.460920 3.929232 4.251942 4.535751 4.345281 0.000000 2.505727 3.011295 3.724091 2.868360 2.745420 2.072087 4.082111 3.601639 2.547025 1.089386 2.168950 4.516963 4.565072 0.000000 5.092476 7.936649 6.274115 6.872024 3.519228 4.017330 2.040603 4.507145 4.246642 5.112852 6.290525 1.087645 4.778476 5.588161 0.000000 3.458365 6.334363 4.668646 5.663455 2.992129 2.755776 2.092597 4.221157 3.814409 3.662027 4.769904 1.090755 4.518349 4.331672 1.787285 0.000000 3.927337 6.957760 5.969308 6.329546 2.887041 3.409888 2.104060 4.298462 3.061202 4.156713 5.579619 1.090956 5.047299 4.406538 1.785942 1.797970 0.000000 6.708662 6.770985 5.421228 3.847516 3.515253 3.962865 4.019233 2.041288 4.585454 4.937398 5.014743 5.404928 1.087646 5.129909 5.824109 5.598634 6.058133 0.000000 5.353787 5.750491 3.871499 3.196392 2.869160 2.687041 3.202935 2.105042 4.233625 3.773397 3.820908 4.336692 1.090506 4.301674 4.845835 4.239505 5.112143 1.786463 0.000000 6.368094 7.316702 5.527047 4.778114 3.041238 3.675687 2.800665 2.091863 4.338445 4.965177 5.395474 4.098545 1.090113 5.335561 4.288187 4.391564 4.900065 1.790321 1.794505 0.000000 C4H7Br2Cl2O4P 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.5739,2.217,.0391;-3.0126,-.2898,-.5647;-1.353,-.5706,2.0314;-.7508,-2.3346,-.2312;2.4314,-.1858,-.6187;1.0458,-.0163,.2539;3.4943,.4287,.3823;2.7531,-1.7311,-.5966;2.3102,.3741,-1.9816;-.1765,.2978,-.3244;-1.2511,-.666,.2491;3.4123,1.8146,.8325;2.8813,-2.4939,.6427;-.1668,.2141,-1.4105;4.334,1.9983,1.38;2.5515,1.9316,1.492;3.3436,2.4878,-.0232;2.8575,-3.5396,.3443;2.0482,-2.274,1.3112;3.8321,-2.2524,1.118; 0.4648765 0.2497097 0.1980360 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= 404 RedAO= T EigKep= 1.47D-05 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 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= 415 415 415 415 415 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -6867.88337036754 -6867.88337036770 -0.000000000155 -6867.88337037 2 6.857342405067e+03 -2.090476380563e+04 4.916307669566e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246363885 LenY= 4246186203 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= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 6157 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3384066284. 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= 81810 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.52D-14 1.59D-09 XBig12= 1.31D+02 3.62D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.52D-14 1.59D-09 XBig12= 1.82D+01 4.51D-01. 60 vectors produced by pass 2 Test12= 4.52D-14 1.59D-09 XBig12= 5.29D-01 1.13D-01. 60 vectors produced by pass 3 Test12= 4.52D-14 1.59D-09 XBig12= 7.77D-03 1.31D-02. 60 vectors produced by pass 4 Test12= 4.52D-14 1.59D-09 XBig12= 4.89D-05 9.10D-04. 53 vectors produced by pass 5 Test12= 4.52D-14 1.59D-09 XBig12= 1.14D-07 4.37D-05. 27 vectors produced by pass 6 Test12= 4.52D-14 1.59D-09 XBig12= 1.91D-10 1.84D-06. 5 vectors produced by pass 7 Test12= 4.52D-14 1.59D-09 XBig12= 3.52D-13 7.75D-08. 2 vectors produced by pass 8 Test12= 4.52D-14 1.59D-09 XBig12= 9.24D-16 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 387 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.133 -10.162 196.650 8.012 1.535 166.873 205.387 -20.271 232.225 12.404 4.864 206.669 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12897.700S 2024-05-16T20:00:55.000 -482.85957 -482.84244 -101.58586 -101.58549 -77.22309 -62.51237 -62.49540 -56.33319 -56.32860 -56.32851 -56.31590 -56.31176 -56.31170 -19.19612 -19.17743 -19.17715 -19.11582 -10.37884 -10.33628 -10.23359 -10.23257 -9.50046 -9.50014 -8.72191 -8.70498 -7.26588 -7.26552 -7.25467 -7.25461 -7.25443 -7.25425 -6.70325 -6.55464 -6.53969 -6.53941 -6.53676 -6.52325 -6.52301 -4.86619 -4.86514 -4.86363 -2.66519 -2.66110 -2.66087 -2.64901 -2.64901 -2.64751 -2.64380 -2.64360 -2.63288 -2.63288 -1.13841 -1.08579 -1.05990 -1.00227 -0.94749 -0.85661 -0.83050 -0.80745 -0.75180 -0.73035 -0.71627 -0.64213 -0.60397 -0.56421 -0.54341 -0.52532 -0.50619 -0.49602 -0.47957 -0.47598 -0.46631 -0.45751 -0.44902 -0.44354 -0.40645 -0.38280 -0.37664 -0.36592 -0.36065 -0.35800 -0.35441 -0.34471 -0.34036 -0.33718 -0.33046 -0.32526 -0.32416 -0.31046 -0.30344 -0.29534 -0.07971 -0.06345 -0.03569 -0.01024 -0.00230 0.00923 0.01437 0.01538 0.03228 0.03712 0.04166 0.04759 0.04972 0.05904 0.05989 0.06585 0.06644 0.07093 0.07678 0.08181 0.08376 0.08694 0.08933 0.09192 0.09589 0.10016 0.10437 0.11060 0.11192 0.11631 0.11886 0.12570 0.12816 0.13606 0.14071 0.14323 0.14998 0.15642 0.16114 0.16689 0.17086 0.17746 0.18004 0.18551 0.19456 0.20199 0.20888 0.21302 0.21738 0.22196 0.23307 0.24315 0.25156 0.25320 0.26391 0.26786 0.27821 0.28464 0.28884 0.30050 0.30264 0.30921 0.31470 0.32095 0.32312 0.34115 0.34969 0.35130 0.35565 0.35919 0.37023 0.37647 0.37820 0.38389 0.39087 0.40866 0.42356 0.42477 0.42853 0.44101 0.44350 0.44518 0.46423 0.47165 0.47839 0.49073 0.49603 0.50083 0.50624 0.51409 0.52836 0.53340 0.54358 0.54467 0.54960 0.57540 0.58418 0.60634 0.62347 0.62813 0.63696 0.64343 0.64972 0.66037 0.66590 0.67671 0.68738 0.69299 0.70087 0.71214 0.71769 0.73036 0.73698 0.76689 0.78273 0.79008 0.80988 0.83409 0.84566 0.86252 0.87447 0.89513 0.89759 0.90098 0.91613 0.92255 0.93611 0.94709 0.95553 0.96585 0.97605 1.00716 1.01415 1.02571 1.04343 1.05221 1.07775 1.09513 1.10393 1.11121 1.12451 1.15494 1.16332 1.17375 1.18860 1.21439 1.21749 1.22973 1.23670 1.25116 1.26470 1.28046 1.29762 1.34402 1.35329 1.40856 1.42187 1.45167 1.46241 1.49979 1.53453 1.55174 1.56266 1.56918 1.57939 1.59013 1.59825 1.60311 1.64090 1.66424 1.68575 1.69137 1.69891 1.71860 1.72763 1.74019 1.75981 1.77744 1.78497 1.80042 1.84157 1.85793 1.89028 1.95849 1.96700 1.98894 2.00833 2.02558 2.04220 2.06966 2.09272 2.10061 2.13931 2.14853 2.16692 2.17922 2.18891 2.24819 2.28716 2.31826 2.34225 2.38714 2.42799 2.43675 2.45182 2.48547 2.48684 2.50374 2.50968 2.51613 2.51962 2.54316 2.56660 2.63341 2.65001 2.71987 2.75519 2.76123 2.79559 2.81372 2.82638 2.84237 2.85346 2.87636 2.89056 2.89822 2.94331 2.96030 2.97361 3.00262 3.03469 3.05773 3.06979 3.07791 3.08625 3.09916 3.12344 3.19936 3.26120 3.40791 3.44589 3.59043 3.73869 3.78099 3.78646 3.80208 3.80995 3.95551 3.98844 4.02546 4.13712 4.14667 4.17773 4.18274 4.23394 4.27338 4.31880 4.32943 4.50327 4.54045 4.97776 4.99878 5.01272 5.03072 5.05668 5.08376 5.15137 5.16758 5.25300 5.43330 5.45906 5.51397 6.70410 6.76515 7.29305 7.56026 7.58109 7.59162 7.63752 7.66724 7.72869 9.75681 9.80012 13.93473 13.96025 14.11897 23.39856 23.68747 23.89575 23.90253 25.88785 25.97948 26.03135 26.15862 26.37965 26.66852 47.97138 48.02531 49.87120 49.87595 49.88820 49.93626 163.38957 215.75069 215.80839 289.75874 289.77757 289.78684 289.83920 289.88392 289.937971020 .777101020 .84327 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 Br Br Cl Cl P O O O O C C C C H H H H H H H -0.044447 0.026718 -0.294159 -0.242729 0.455236 -0.169251 -0.266593 -0.222293 -0.310295 -0.585520 0.820076 -0.288392 -0.362016 0.297878 0.190804 0.197506 0.207015 0.195983 0.197247 0.197233 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Cl Cl P O O O O C C C C -0.044447 0.026718 -0.294159 -0.242729 0.455236 -0.169251 -0.266593 -0.222293 -0.310295 -0.287642 0.820076 0.306933 0.228447 -0.00000 5.88423890e-01 -2.77874991e-01 1.78308810e+00 1.84132731e+02 -1.01616834e+01 1.96650309e+02 8.01195569e+00 1.53510385e+00 1.66872522e+02 -14.3488 -5.1810 -0.0068 -0.0008 0.0040 13.7843 22.1277 40.4422 44.2109 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3857 40.2571 43.5238 67.5339 100.1658 100.6905 112.2943 114.7394 124.0083 136.5694 170.3916 187.3648 197.3402 228.0737 246.4494 257.6866 264.4341 338.7754 350.1885 387.0017 445.7614 461.5809 495.1346 593.9314 649.0972 688.5097 740.6612 772.5407 825.5400 844.1036 998.1208 1024.8757 1036.3050 1096.3347 1170.6725 1173.7024 1195.1014 1197.4832 1255.0443 1257.3241 1376.8043 1476.1410 1476.9139 1482.2878 1483.5917 1485.5998 1487.1044 3054.1266 3057.3668 3122.1577 3141.4584 3144.8640 3166.0434 3167.6303 5.8392 4.2286 16.3144 2.1343 2.0183 3.4727 2.0611 1.9753 4.3039 3.7878 22.6450 8.6665 11.4730 16.4294 9.8310 11.4255 10.1658 19.3614 10.1793 8.6925 13.1948 9.1657 8.7323 7.8304 8.1111 11.6867 8.4766 7.4768 8.6291 12.1340 9.4227 10.4480 9.2986 6.9065 1.2459 1.2527 1.3569 1.3506 2.4426 1.8729 1.1749 1.1201 1.1265 1.0501 1.0457 1.0498 1.0546 1.0288 1.0286 1.0882 1.1101 1.1095 1.1073 1.1082 0.0013 0.0040 0.0182 0.0057 0.0119 0.0207 0.0153 0.0153 0.0390 0.0416 0.3874 0.1793 0.2632 0.5035 0.3518 0.4470 0.4188 1.3092 0.7355 0.7670 1.5447 1.1506 1.2613 1.6274 2.0135 3.2641 2.7397 2.6291 3.4649 5.0938 5.5309 6.4659 5.8836 4.8910 1.0061 1.0168 1.1418 1.1411 2.2668 1.7444 1.3122 1.4380 1.4478 1.3594 1.3561 1.3651 1.3742 5.6542 5.6648 6.2501 6.4549 6.4653 6.5393 6.5516 3.5562 0.2855 2.4916 5.2918 2.3177 12.8220 0.4496 2.1097 0.8958 7.1130 3.5491 1.9749 2.1283 1.4414 2.5091 2.6178 5.9050 2.7128 8.3446 31.2770 205.5959 37.9197 20.4907 51.2712 259.2598 124.6873 16.3219 151.9546 260.2282 453.7217 81.4675 652.9416 391.8681 322.3961 0.0290 0.8936 18.5561 15.6616 304.2972 175.8547 6.9093 7.1431 5.2483 14.5940 32.2438 17.0501 12.6532 28.4743 29.5509 22.5788 13.0921 16.1982 10.3409 9.2089 -0.02 0.00 -0.09 -0.00 -0.04 0.02 0.01 0.08 0.03 0.01 -0.01 0.10 0.01 0.05 0.01 -0.00 0.02 0.01 0.01 -0.10 0.10 -0.05 0.04 -0.16 0.05 0.20 0.07 -0.00 -0.01 -0.01 0.00 0.01 0.03 0.06 -0.15 0.27 -0.02 -0.09 -0.24 -0.00 -0.06 -0.01 0.05 -0.27 0.32 0.05 -0.18 0.25 0.13 -0.04 0.34 -0.12 -0.06 -0.34 0.03 -0.10 -0.17 0.02 -0.20 -0.28 -0.08 0.04 0.02 0.02 -0.04 0.00 0.04 -0.02 -0.01 0.09 0.04 -0.04 -0.00 -0.02 0.01 0.01 0.12 0.01 0.04 -0.09 0.01 -0.13 -0.04 0.04 0.04 -0.03 0.00 0.00 0.07 0.00 0.04 0.02 -0.01 0.22 -0.05 -0.09 -0.18 -0.03 0.05 0.01 0.07 0.00 0.12 -0.23 0.15 0.08 0.18 -0.32 0.60 -0.09 -0.14 -0.36 -0.04 0.08 -0.10 0.11 0.10 -0.11 -0.16 -0.02 -0.03 -0.00 -0.17 -0.08 0.06 0.20 0.25 -0.16 -0.06 -0.05 0.01 -0.28 0.06 0.00 0.06 -0.01 0.02 -0.07 -0.04 0.02 0.16 0.06 0.00 0.13 0.19 -0.03 0.04 0.00 -0.01 -0.11 0.02 -0.02 -0.08 -0.15 -0.00 0.22 -0.11 0.03 0.17 0.02 -0.04 -0.11 -0.15 0.05 0.20 -0.14 -0.11 0.25 -0.23 0.03 0.26 -0.05 0.02 0.19 -0.21 0.03 0.04 -0.18 0.06 0.30 0.01 -0.03 -0.02 -0.02 0.02 0.01 -0.02 -0.03 0.00 -0.05 -0.03 -0.00 0.01 0.03 0.04 -0.01 -0.05 0.02 -0.01 0.02 0.07 0.04 0.03 -0.01 0.01 0.08 0.06 -0.00 -0.04 0.01 -0.02 -0.02 0.00 0.11 0.08 -0.12 0.04 -0.01 -0.04 0.01 -0.05 0.01 -0.07 -0.06 0.24 -0.13 0.36 -0.48 0.62 -0.01 -0.23 0.14 -0.00 -0.09 -0.01 -0.11 -0.07 -0.00 0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 -0.00 0.02 0.04 -0.01 -0.00 0.01 0.01 0.01 -0.03 -0.03 0.00 0.01 -0.05 -0.01 -0.03 -0.02 0.01 -0.03 0.00 0.02 -0.07 -0.05 -0.01 0.01 -0.03 -0.00 0.01 -0.01 -0.05 -0.07 0.09 0.17 0.05 0.04 -0.02 0.03 -0.03 -0.26 -0.24 0.51 -0.31 -0.03 -0.26 0.41 0.01 0.13 0.27 0.03 0.09 0.19 -0.00 0.07 0.18 0.18 -0.03 -0.06 -0.01 -0.05 0.02 0.06 -0.00 -0.03 -0.07 0.02 -0.00 0.00 -0.02 -0.03 -0.01 0.03 0.01 0.03 0.09 0.06 -0.04 -0.04 -0.04 -0.01 0.01 -0.10 -0.01 0.04 0.01 -0.01 0.05 0.00 -0.01 0.02 0.17 -0.06 0.01 0.22 0.03 0.01 0.05 -0.04 0.05 0.35 -0.03 -0.31 0.39 -0.10 0.31 -0.15 -0.04 0.05 0.42 0.03 0.03 0.22 -0.13 0.07 0.21 0.23 -0.06 0.04 0.04 0.01 -0.05 -0.06 0.01 -0.02 0.02 -0.02 0.02 0.04 -0.03 -0.01 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.03 0.02 -0.01 -0.01 0.01 0.00 -0.00 0.01 -0.02 0.03 -0.01 -0.02 0.02 -0.02 0.06 -0.02 -0.01 0.04 -0.01 -0.00 -0.01 0.04 -0.01 0.12 -0.01 -0.11 0.13 0.01 0.08 -0.02 -0.03 -0.02 0.60 -0.00 -0.07 -0.24 -0.43 -0.22 -0.20 0.39 0.27 0.06 0.03 -0.01 -0.04 -0.04 0.01 -0.04 -0.02 -0.01 0.01 0.02 -0.04 -0.02 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.00 0.01 -0.03 0.01 0.02 -0.01 0.01 0.00 -0.02 0.00 -0.01 0.03 -0.00 -0.00 0.10 0.04 0.02 -0.01 0.01 0.00 0.05 -0.02 -0.02 0.05 0.03 0.01 0.04 -0.02 -0.01 -0.41 0.03 0.11 0.43 0.42 0.30 0.37 -0.29 -0.34 -0.06 -0.04 0.06 -0.05 0.00 -0.01 0.04 0.11 -0.05 -0.08 -0.02 0.02 0.08 -0.00 -0.00 0.00 -0.02 -0.11 0.01 -0.04 0.08 0.07 -0.01 0.01 0.21 0.03 -0.00 -0.01 -0.01 -0.08 -0.01 0.01 -0.05 0.14 0.01 -0.06 0.08 0.01 0.02 -0.03 0.03 -0.08 0.36 0.14 -0.48 0.41 0.03 0.30 -0.27 -0.09 -0.11 -0.08 0.00 0.05 0.17 0.13 0.09 0.16 -0.10 -0.08 0.04 -0.04 0.01 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 -0.06 -0.04 0.02 0.00 0.06 -0.06 0.01 -0.01 -0.03 0.06 0.03 -0.11 0.01 0.06 0.01 -0.04 0.04 -0.06 -0.00 -0.03 -0.01 -0.01 -0.02 0.00 0.19 -0.05 0.15 -0.13 0.22 0.13 -0.02 -0.04 -0.01 0.21 -0.25 0.18 0.20 -0.09 0.17 0.26 0.11 0.27 -0.08 0.18 0.27 -0.22 0.30 -0.00 -0.20 0.30 0.22 0.04 -0.00 0.04 0.07 -0.06 -0.13 0.54 0.17 -0.04 -0.23 -0.09 -0.05 -0.20 0.01 0.11 -0.13 -0.04 0.14 -0.14 -0.05 0.07 -0.24 0.01 0.04 -0.38 0.12 0.17 -0.03 -0.01 -0.03 0.02 -0.00 -0.06 -0.00 -0.01 -0.03 0.05 0.09 0.06 0.10 0.03 -0.03 0.03 -0.04 -0.08 0.03 0.11 0.00 0.01 -0.06 -0.07 0.11 0.07 0.13 0.14 0.05 0.19 0.11 0.22 -0.11 -0.02 -0.10 0.01 -0.06 -0.01 0.03 -0.01 0.20 -0.07 0.06 0.09 -0.12 0.02 0.00 0.07 0.05 -0.03 0.15 0.13 0.14 -0.14 0.18 0.04 0.06 -0.25 -0.14 0.03 0.08 -0.01 0.02 0.02 0.05 -0.05 0.10 0.06 0.11 -0.04 -0.20 -0.07 0.20 -0.03 0.03 0.05 -0.06 0.24 0.04 -0.05 0.05 0.19 0.21 0.23 -0.24 -0.14 -0.25 -0.02 -0.14 -0.06 -0.01 -0.47 0.01 0.03 -0.18 0.01 0.00 0.08 0.05 -0.05 0.12 -0.07 0.29 0.07 -0.03 -0.09 -0.01 -0.01 -0.06 -0.04 -0.03 -0.12 -0.14 0.11 -0.20 -0.03 -0.06 -0.03 0.19 0.07 -0.03 -0.04 -0.07 0.01 -0.01 -0.05 -0.09 -0.07 -0.11 -0.03 0.22 0.09 -0.01 -0.07 -0.07 -0.06 0.03 -0.20 -0.05 0.03 -0.08 -0.15 -0.21 -0.21 0.17 0.16 0.29 -0.06 0.19 0.06 -0.07 0.49 0.04 -0.03 0.00 -0.00 0.20 -0.11 0.12 -0.22 0.20 -0.00 -0.27 0.01 -0.27 0.06 -0.02 -0.01 0.09 0.01 0.08 0.12 -0.10 -0.03 -0.09 -0.05 -0.07 0.05 0.16 0.07 0.10 -0.00 0.07 0.05 0.03 0.01 -0.16 -0.08 -0.12 0.00 0.14 0.06 0.13 0.00 0.07 -0.24 0.12 -0.04 -0.24 -0.19 -0.22 -0.19 -0.16 -0.17 0.05 0.10 0.23 0.01 0.21 0.05 0.00 0.28 -0.02 -0.02 0.08 0.01 0.14 0.01 0.08 -0.08 0.06 -0.11 0.06 -0.12 -0.02 -0.10 -0.02 -0.02 -0.16 -0.18 -0.15 -0.28 0.03 0.13 0.18 0.04 0.02 -0.13 -0.12 -0.06 -0.10 -0.03 -0.11 -0.02 -0.06 -0.08 0.17 0.05 0.10 -0.02 -0.03 -0.01 -0.15 0.07 -0.12 0.33 -0.21 -0.07 0.33 0.30 0.26 0.21 0.06 0.11 -0.12 -0.02 -0.06 -0.04 0.03 -0.06 -0.02 -0.17 0.08 -0.05 0.01 -0.03 0.00 -0.02 -0.07 0.06 -0.01 0.25 0.02 0.24 -0.07 0.01 -0.09 -0.05 -0.04 -0.27 -0.05 -0.09 -0.13 0.08 0.39 -0.02 -0.10 -0.09 0.08 0.03 -0.04 -0.02 0.09 -0.06 0.09 0.16 0.02 -0.11 -0.05 -0.06 0.12 0.06 -0.15 -0.03 0.09 0.06 -0.10 -0.12 0.06 0.01 -0.01 0.01 -0.17 -0.10 -0.22 0.08 0.22 -0.16 0.40 -0.16 -0.12 0.01 0.24 0.05 -0.12 -0.01 0.07 -0.03 -0.02 -0.01 0.01 0.18 -0.07 0.16 -0.09 -0.07 0.07 -0.02 -0.06 0.14 -0.09 -0.19 0.13 0.06 -0.22 0.05 0.06 0.18 -0.21 -0.16 -0.11 0.02 -0.00 -0.05 0.05 0.12 0.10 0.14 0.11 0.05 -0.09 -0.09 -0.22 -0.09 0.00 0.21 -0.06 0.01 0.20 0.28 0.22 0.14 0.19 0.14 0.12 -0.05 -0.23 0.13 -0.27 0.08 0.11 -0.07 -0.20 0.02 -0.09 0.00 0.07 -0.05 0.05 -0.01 -0.20 -0.29 -0.19 0.32 0.25 -0.01 0.00 0.01 0.06 0.30 0.00 -0.09 -0.14 0.19 0.21 0.05 -0.06 -0.22 -0.09 -0.01 0.08 0.21 -0.15 0.06 0.23 -0.18 -0.03 -0.07 -0.04 -0.01 0.06 -0.03 0.19 0.14 -0.14 -0.01 0.01 -0.11 -0.01 0.06 -0.03 -0.05 -0.21 -0.15 -0.08 0.05 -0.01 -0.07 0.15 -0.14 -0.05 -0.02 0.08 0.02 0.00 0.00 -0.06 0.02 -0.02 -0.01 0.07 0.06 0.02 -0.17 -0.08 0.02 0.03 -0.00 0.14 0.31 0.19 -0.14 -0.13 0.27 0.14 0.05 -0.20 -0.06 -0.28 -0.12 0.08 -0.01 0.13 0.05 -0.08 0.06 -0.03 -0.02 -0.02 -0.05 0.21 -0.13 0.16 -0.07 0.14 0.02 0.05 -0.13 0.02 0.17 0.00 -0.04 -0.20 -0.16 -0.08 0.16 0.03 -0.10 0.33 -0.24 -0.10 0.21 -0.04 0.03 -0.03 0.00 0.01 0.01 -0.01 -0.02 0.02 0.10 0.01 -0.10 -0.05 -0.06 0.03 -0.03 -0.04 0.37 -0.18 0.04 -0.13 -0.05 0.22 0.09 0.23 -0.10 0.19 0.02 -0.16 0.08 -0.11 -0.02 -0.04 0.04 -0.04 -0.18 -0.08 0.05 -0.19 0.11 -0.26 -0.00 -0.11 -0.08 -0.08 -0.05 -0.07 -0.21 -0.11 -0.07 -0.18 -0.08 -0.03 -0.11 -0.15 0.02 -0.25 0.09 0.04 -0.38 0.23 0.01 -0.01 -0.00 0.03 -0.00 0.01 0.04 0.01 -0.09 0.01 0.01 0.01 -0.29 0.02 0.14 -0.19 0.00 0.26 0.08 -0.03 -0.27 0.23 0.15 -0.05 0.43 -0.11 0.03 -0.21 0.03 0.12 -0.14 -0.02 0.01 -0.02 -0.18 -0.10 -0.01 0.13 -0.12 -0.06 -0.02 0.12 -0.08 -0.17 -0.01 -0.06 -0.29 -0.12 -0.02 -0.05 -0.00 -0.10 0.13 -0.10 -0.04 0.19 -0.17 -0.04 0.01 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 -0.01 0.06 0.01 0.00 -0.00 0.08 0.13 0.17 -0.14 -0.11 -0.23 0.35 -0.11 0.10 -0.08 0.13 -0.04 -0.13 -0.26 0.04 -0.15 -0.01 -0.20 -0.07 -0.02 -0.03 -0.04 -0.04 -0.05 -0.03 0.15 -0.14 -0.24 0.00 -0.20 -0.16 0.30 0.04 -0.15 -0.21 -0.17 -0.13 -0.19 -0.16 -0.02 0.14 -0.13 -0.01 0.09 -0.09 -0.03 0.13 -0.14 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.06 -0.00 0.03 0.01 0.01 0.20 -0.12 0.06 -0.23 0.12 -0.02 -0.17 0.11 -0.07 0.26 0.28 0.00 -0.03 -0.23 0.11 -0.09 0.17 0.03 -0.02 0.03 -0.04 -0.19 -0.08 0.02 -0.07 0.03 0.13 -0.04 0.17 -0.06 -0.03 -0.11 -0.05 -0.13 -0.10 -0.08 -0.29 -0.16 0.02 0.03 -0.34 0.06 -0.32 0.16 0.05 -0.24 0.05 0.01 0.01 -0.00 0.02 0.00 0.00 0.04 0.02 -0.17 0.00 0.07 -0.00 0.10 -0.01 -0.04 -0.04 0.12 -0.03 0.08 -0.00 0.07 0.00 -0.09 -0.04 -0.06 0.03 -0.03 -0.30 -0.25 0.27 -0.22 -0.21 0.30 0.01 0.07 0.03 0.01 -0.04 0.04 -0.53 -0.32 0.28 -0.01 0.13 0.04 -0.02 0.03 0.00 -0.02 0.02 -0.00 0.01 -0.06 0.10 -0.01 0.01 0.01 -0.00 0.00 0.03 0.00 -0.05 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.06 0.02 -0.13 -0.02 0.03 0.00 -0.03 -0.04 -0.11 -0.05 0.07 -0.01 0.06 -0.01 -0.04 -0.02 -0.02 0.01 -0.04 -0.12 0.50 0.28 -0.07 0.37 0.16 0.01 0.05 0.02 0.00 -0.02 0.02 -0.28 0.50 0.29 -0.01 0.12 0.03 -0.01 0.04 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.04 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.02 0.01 -0.10 -0.03 0.02 -0.02 -0.09 -0.04 0.12 0.18 -0.04 -0.32 -0.11 0.04 -0.10 -0.02 0.10 0.07 0.01 -0.05 0.17 0.10 0.04 0.11 0.53 -0.12 0.47 -0.01 -0.09 -0.04 -0.02 0.10 -0.11 -0.28 -0.03 0.12 0.01 -0.19 -0.04 0.03 -0.04 0.01 0.03 0.00 0.03 -0.02 0.11 -0.15 0.00 0.02 -0.05 -0.01 0.04 -0.09 -0.00 0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 -0.03 0.03 -0.06 -0.02 0.12 -0.06 0.04 0.04 0.06 -0.02 -0.18 0.05 -0.12 -0.04 0.12 0.10 -0.01 -0.03 0.13 0.11 -0.24 -0.09 -0.32 0.45 0.17 -0.01 -0.14 -0.06 -0.02 0.10 -0.12 0.03 -0.44 -0.08 0.03 -0.32 -0.08 0.04 -0.08 0.00 0.04 -0.02 0.03 -0.02 0.14 -0.22 0.00 0.00 -0.06 -0.00 0.03 -0.11 -0.01 0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.03 0.01 -0.03 -0.02 -0.18 0.07 -0.02 -0.02 -0.01 0.06 0.18 -0.07 0.10 0.05 -0.10 -0.11 0.03 0.02 -0.12 0.10 -0.20 -0.24 0.12 0.30 0.29 0.01 0.14 0.06 0.02 -0.11 0.13 0.08 -0.50 -0.22 -0.04 0.32 0.09 -0.05 0.08 -0.01 -0.04 0.02 -0.03 0.01 -0.14 0.23 -0.00 -0.01 0.06 0.01 -0.04 0.12 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.16 0.26 0.10 -0.14 -0.02 0.07 -0.21 0.09 -0.12 0.01 -0.16 -0.22 -0.01 -0.05 -0.00 -0.06 0.05 -0.07 0.12 0.00 0.08 -0.03 -0.25 -0.12 0.03 -0.17 0.20 -0.07 -0.01 -0.07 0.02 -0.45 -0.15 0.04 -0.19 -0.04 0.04 -0.13 -0.02 0.03 -0.23 0.40 -0.01 0.01 0.08 0.01 -0.04 0.17 -0.01 0.01 -0.01 0.01 -0.00 0.01 0.02 0.00 0.01 0.01 -0.00 0.01 -0.20 0.17 0.12 0.43 -0.02 -0.33 -0.01 0.02 -0.00 0.02 -0.10 -0.14 0.01 -0.04 0.03 0.17 -0.08 0.26 -0.39 0.01 -0.21 -0.01 -0.05 -0.02 0.02 -0.12 0.13 0.16 0.10 0.26 -0.02 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.04 -0.02 0.02 -0.17 0.31 0.01 -0.01 0.09 0.00 -0.03 0.13 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.03 -0.00 -0.01 0.01 0.02 0.01 0.01 -0.19 0.08 -0.11 -0.00 -0.12 -0.07 0.01 0.04 -0.04 0.01 -0.02 0.05 -0.08 -0.35 0.38 0.35 0.32 -0.36 -0.01 0.11 0.03 0.01 -0.02 0.04 -0.35 -0.03 0.36 0.01 -0.02 0.02 -0.02 -0.02 0.02 -0.01 0.07 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.02 0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.05 -0.16 -0.05 0.02 0.01 0.00 0.12 0.43 0.24 -0.07 0.27 -0.21 -0.01 -0.01 -0.01 -0.08 -0.06 0.03 0.07 0.06 -0.07 0.07 -0.39 -0.08 -0.00 -0.11 0.24 -0.13 -0.07 0.03 -0.10 0.28 0.01 0.04 -0.06 -0.14 -0.04 -0.30 -0.03 0.03 0.04 -0.22 -0.02 -0.09 0.18 0.09 0.04 -0.06 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.04 -0.06 -0.00 -0.14 0.03 -0.05 -0.04 -0.23 -0.13 -0.05 0.37 -0.27 0.02 -0.06 0.10 0.25 0.08 0.01 -0.13 -0.12 0.12 -0.03 0.22 0.06 0.02 -0.15 0.33 0.25 0.22 -0.00 0.05 -0.09 0.02 -0.02 0.06 0.07 0.01 0.18 0.03 0.00 0.05 -0.29 -0.04 -0.18 0.24 0.11 -0.09 0.09 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.03 0.01 -0.02 -0.36 0.09 -0.12 0.06 0.13 0.07 0.03 -0.12 0.07 0.00 0.02 -0.03 0.44 -0.03 0.15 -0.09 -0.08 0.08 0.04 -0.11 -0.02 0.01 0.02 -0.11 0.45 0.35 0.13 -0.06 0.20 0.05 -0.02 -0.12 -0.09 -0.06 -0.14 -0.04 -0.03 -0.07 0.19 -0.01 0.15 -0.16 -0.05 0.08 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.05 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.12 0.04 0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.05 0.00 0.11 0.02 0.04 -0.07 -0.04 -0.32 0.12 -0.21 -0.23 0.09 -0.44 -0.05 -0.41 0.61 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.04 0.01 -0.04 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.09 -0.03 0.09 -0.02 -0.00 -0.00 0.00 0.01 0.00 0.16 -0.08 -0.30 0.02 0.70 0.11 0.23 -0.45 -0.26 0.05 -0.01 0.01 0.04 -0.03 0.08 0.01 0.06 -0.10 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.01 -0.06 -0.01 -0.06 -0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.10 -0.01 0.09 0.00 -0.01 -0.00 -0.02 -0.01 -0.01 -0.06 0.71 0.12 -0.20 -0.09 -0.29 -0.22 -0.46 -0.23 -0.00 -0.02 0.03 0.00 0.02 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 -0.03 0.08 0.03 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.05 -0.12 -0.06 -0.02 -0.02 -0.00 0.01 -0.04 -0.02 0.01 0.04 0.02 0.02 0.02 0.01 -0.05 -0.31 0.62 -0.02 0.49 -0.35 -0.14 0.30 0.10 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.05 0.12 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.03 -0.00 -0.02 0.08 -0.20 -0.03 -0.09 -0.02 0.00 0.02 0.04 0.01 0.01 0.01 0.00 -0.00 0.00 0.08 0.94 -0.08 0.01 0.01 0.01 -0.03 -0.07 -0.04 -0.04 -0.07 -0.05 -0.02 0.00 -0.00 -0.02 0.05 -0.04 -0.00 0.04 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.04 -0.09 0.02 0.00 0.03 0.02 0.01 0.02 0.00 -0.02 0.00 0.01 -0.06 0.15 -0.02 -0.08 -0.04 -0.00 0.01 0.04 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.10 0.96 -0.11 -0.00 -0.01 -0.01 0.02 0.05 0.03 0.02 0.06 0.04 0.01 -0.01 0.01 0.01 -0.03 0.03 0.00 -0.03 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 -0.11 -0.01 0.02 0.02 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.99 -0.01 0.04 0.00 0.00 -0.01 -0.00 0.01 -0.00 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.03 -0.05 0.06 0.00 0.00 -0.00 -0.06 0.12 0.06 0.05 0.16 0.03 -0.03 0.11 0.09 -0.37 0.12 -0.46 -0.19 0.14 -0.28 0.05 0.56 -0.33 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.03 -0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.07 -0.04 -0.01 0.02 -0.01 -0.00 0.00 0.00 -0.24 0.37 0.25 0.19 0.60 0.10 -0.17 0.35 0.30 0.14 -0.03 0.14 0.02 -0.03 0.04 0.02 -0.19 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.05 -0.01 -0.01 0.00 -0.00 0.01 -0.02 0.00 -0.02 0.03 -0.03 -0.05 0.01 0.01 0.39 0.09 -0.45 0.30 0.63 0.17 -0.18 0.03 0.28 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.01 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.22 0.34 0.18 0.35 -0.27 0.52 0.53 -0.14 -0.18 0.04 0.00 -0.02 0.02 0.05 0.01 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.04 -0.03 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.22 -0.40 0.53 0.20 0.12 0.20 -0.45 -0.35 -0.27 -0.08 0.00 -0.00 0.03 -0.05 0.05 -0.04 0.07 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.03 0.01 0.05 -0.00 0.00 -0.00 -0.01 -0.10 0.05 0.00 -0.03 0.01 -0.06 -0.08 -0.06 0.46 0.00 -0.00 -0.32 0.26 -0.43 0.30 -0.37 -0.42 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.04 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.37 -0.07 -0.22 0.50 -0.06 -0.38 0.04 -0.38 0.51 -0.00 -0.03 -0.01 -0.03 0.01 0.02 0.03 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.04 0.00 0.00 0.00 0.02 0.00 0.01 -0.03 0.00 0.02 -0.00 0.02 -0.03 -0.01 -0.44 -0.13 -0.50 0.14 0.39 0.53 0.14 0.25 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.09 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.06 0.99 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 0.57 -0.07 -0.42 -0.05 0.42 -0.56 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.10 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.01 -0.01 -0.02 -0.07 -0.02 0.54 -0.16 -0.42 0.61 0.17 0.30 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.08 0.01 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.77 0.14 0.45 0.23 -0.02 -0.19 0.01 -0.18 0.24 0.00 0.02 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.08 -0.05 0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.02 0.85 0.26 -0.22 0.05 0.16 0.32 0.07 0.14 35 35 17 17 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 17 17 15 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 78.91834 78.91834 34.96885 34.96885 30.97376 15.99491 15.99491 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 377.78257 3882.19506 7227.35708 9113.19633 0.99998 -0.00215 0.0053 0.00218 0.99998 -0.00663 -0.00529 0.00664 0.99996 asymmetric 1 0.02231 0.01198 0.00950 0.46488 0.24971 0.19804 320185.2 27.89 57.92 62.62 97.17 144.12 144.87 161.57 165.08 178.42 196.49 245.16 269.58 283.93 328.15 354.59 370.75 380.46 487.42 503.84 556.81 641.35 664.11 712.39 854.53 933.91 990.61 1065.65 1111.51 1187.77 1214.48 1436.07 1474.57 1491.01 1577.38 1684.34 1688.70 1719.48 1722.91 1805.73 1809.01 1980.91 2123.84 2124.95 2132.68 2134.56 2137.45 2139.61 4394.21 4398.87 4492.09 4519.86 4524.76 4555.23 4557.51 0.121952 0.138947 0.139891 0.073305 -6867.761418 -6867.744424 -6867.743480 -6867.810066 87.190 55.386 140.143 0.000 0.000 0.000 0.889 2.981 43.680 0.889 2.981 33.902 85.413 49.425 62.560 1 0.593 1.986 6.696 2 0.594 1.981 5.246 3 0.595 1.980 5.092 4 0.598 1.970 4.224 5 0.604 1.949 3.451 6 0.604 1.949 3.441 7 0.607 1.939 3.229 8 0.608 1.937 3.187 9 0.610 1.929 3.037 10 0.614 1.917 2.851 11 0.625 1.879 2.431 12 0.632 1.857 2.254 13 0.637 1.844 2.158 14 0.651 1.798 1.894 15 0.661 1.769 1.756 16 0.667 1.750 1.677 17 0.671 1.738 1.632 18 0.719 1.598 1.218 19 0.727 1.575 1.165 20 0.755 1.498 1.012 21 0.805 1.370 0.809 22 0.819 1.335 0.762 23 0.851 1.261 0.670 24 0.952 1.045 0.460 0.191540e-33 -33.717741 -77.637968 0.237841e+23 22.376286 51.523304 0.115940e-48 -48.935767 -112.678768 1 0.106856e+02 1.028801 2.368901 2 0.513944e+01 0.710916 1.636945 3 0.475244e+01 0.676917 1.558658 4 0.305491e+01 0.484999 1.116751 5 0.204881e+01 0.311502 0.717260 6 0.203793e+01 0.309189 0.711934 7 0.182298e+01 0.260783 0.600475 8 0.178318e+01 0.251195 0.578399 9 0.164638e+01 0.216530 0.498578 10 0.149024e+01 0.173257 0.398938 11 0.118257e+01 0.072827 0.167690 12 0.106920e+01 0.029059 0.066912 13 0.101143e+01 0.004937 0.011369 14 0.864297e+00 -0.063337 -0.145839 15 0.793257e+00 -0.100586 -0.231608 16 0.754605e+00 -0.122280 -0.281561 17 0.732905e+00 -0.134953 -0.310740 18 0.548530e+00 -0.260800 -0.600514 19 0.526793e+00 -0.278360 -0.640948 20 0.464895e+00 -0.332645 -0.765944 21 0.386026e+00 -0.413383 -0.951851 22 0.368007e+00 -0.434143 -0.999652 23 0.333366e+00 -0.477078 -1.098513 24 0.252976e+00 -0.596920 -1.374459 0.143966e+08 7.158260 16.482503 1 0.111973e+02 1.049115 2.415676 2 0.566371e+01 0.753101 1.734079 3 0.527867e+01 0.722525 1.663674 4 0.359556e+01 0.555767 1.279700 5 0.260894e+01 0.416464 0.958944 6 0.259837e+01 0.414701 0.954884 7 0.239031e+01 0.378454 0.871423 8 0.235195e+01 0.371429 0.855246 9 0.222063e+01 0.346476 0.797790 10 0.207188e+01 0.316365 0.728458 11 0.178393e+01 0.251377 0.578818 12 0.168034e+01 0.225396 0.518993 13 0.162827e+01 0.211727 0.487519 14 0.149850e+01 0.175658 0.404467 15 0.143769e+01 0.157664 0.363036 16 0.140522e+01 0.147745 0.340196 17 0.138721e+01 0.142144 0.327298 18 0.124222e+01 0.094197 0.216897 19 0.122630e+01 0.088596 0.204001 20 0.118274e+01 0.072888 0.167830 21 0.113168e+01 0.053723 0.123701 22 0.112083e+01 0.049540 0.114069 23 0.110094e+01 0.041765 0.096168 24 0.106035e+01 0.025451 0.058603 0.100000e+01 0.000000 0.000000 0.288614e+09 8.460317 19.480599 0.572413e+07 6.757709 15.560201 ol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4956 -0.7063 4.5322 4.8245 -116.6562 -112.3972 -129.6738 -0.2103 16.6926 0.5929 2.9195 7.1785 -10.0981 -0.2103 16.6926 0.5929 -60.7285 34.7054 16.7005 14.2894 25.2600 34.0349 -45.6427 12.3616 10.6797 1.0567 -3383.8178 -1534.2251 -770.6546 21.1580 203.5185 -54.4961 9.6324 95.1545 15.5919 -762.9451 -746.8619 -408.5344 7.4747 56.0966 -7.0054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -6867.8833704 3.903E-9 1.41E-5 0.1219521 0.1389466 -6867.7444237 -6867.7434795 -6867.8100658 3.086235,3.765044,-6.851279,-4.8111316,10.9705852,4.4944749 C01 [X(C4H7Br2Cl2O4P1)] -0.6686811 0.5290179 -1.6958379 -0.2045112 -0.0738096 -0.0131774 -0.2389429 -0.6780951 -0.2323176 -0.0669346 -0.1866282 -0.1407712 -0.618334 -0.0016029 -0.2582868 0.0394426 -0.0662504 0.0227872 -0.231331 0.0069317 -0.2184629 -0.1481677 0.0088547 -0.0366867 0.0325281 -0.3135865 0.31347 -0.0589841 0.3337398 -0.7326177 -0.2845831 -0.2477567 -0.0332509 -0.3122766 -0.8800997 -0.1018502 -0.0391763 -0.1619774 -0.2062125 3.7490173 -0.0705612 0.2005219 0.3418272 3.134505 0.3998965 -0.2910186 -0.2466239 2.970084 -2.7923636 -0.5436563 0.0039321 -0.2876288 -0.7498404 -0.0634376 0.1867361 -0.067685 -0.7818647 -1.1179033 0.4438373 -0.1288403 0.4434486 -1.8948642 0.0227923 -0.1971387 0.214896 -0.7774335 -0.9276347 -0.2758072 -0.2803189 -0.3581507 -1.353165 -0.6090672 -0.3162026 -0.5788851 -1.5782769 -1.0583488 0.0254726 -0.0612164 -0.0568896 -0.9186143 0.0140187 0.0976582 0.1096018 -1.4644768 1.4853305 0.5551888 0.1303443 0.1269251 1.1060243 0.5045226 0.3496129 0.5452656 0.2147783 1.092527 0.1316178 0.3375393 0.3183818 1.1720059 -0.3600963 0.4919119 -0.2285534 1.2086836 0.2661918 0.0779808 -0.0044241 -0.1461171 1.1375262 0.0087979 -0.0654971 0.1100485 0.2842921 0.374722 0.0496199 0.1347758 0.0369726 0.3223421 0.1297039 0.2425152 0.3565044 1.0443756 0.040206 -0.0189479 0.0279175 0.0013377 -0.0662226 -0.060816 -0.0911424 -0.0662926 0.1009845 -0.0331991 0.0807277 -0.0604787 0.0321018 0.0060614 0.0003445 -0.0609848 0.0227962 0.1063471 0.0016197 -0.0927054 0.0930047 0.0110814 -0.0180307 -0.0064349 0.1124969 0.0018899 0.0417815 0.1215164 -0.0419703 -0.0317226 0.0185777 -0.0108795 0.0152204 -0.0187144 -0.0670983 -0.067009 0.1200512 0.0048963 -0.0197755 -0.0128397 -0.0778583 -0.0596022 -0.0332674 -0.021604 0.0210649 -0.0089994 -0.0630394 0.0793808 -0.0775073 0.0716769 0.0405498 0.0126717 -0.0207831 -0.0214208 -0.0571371 0.0516609 -0.0792382 0.087728 0.0773648 0.0215181 -0.0232112 -0.0555429 -0.0038458 185.9677841|6.6864436|191.9816363|11.1003907|9.6246174|169.7061413 0.000001540 -0.000009423 0.000005643 -0.000000925 0.000015023 -0.000009669 -0.000007158 0.000010917 0.000009804 0.000003067 0.000004995 -0.000021605 -0.000005828 -0.000003492 -0.000011934 -0.000008954 -0.000053905 -0.000014990 -0.000009507 -0.000026053 0.000017864 0.000019400 0.000019808 -0.000005110 0.000000839 -0.000014476 0.000007503 0.000022508 0.000027289 -0.000007424 -0.000004728 0.000033214 -0.000003925 -0.000001573 0.000021161 0.000018789 -0.000007746 0.000002824 -0.000009285 0.000002083 -0.000006515 -0.000000829 -0.000004912 -0.000011313 0.000016703 -0.000010017 -0.000004471 0.000017774 -0.000004632 -0.000015683 0.000011958 0.000009837 0.000004734 -0.000014395 0.000003282 0.000007165 -0.000006199 0.000003425 -0.000001799 -0.000000671 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4912,2.0532,.965;2.7928,-.5679,.3101;1.0258,.3464,-2.0595;.3997,-2.1857,-.7215;-2.6292,-.2796,.7228;-1.2685,.1889,-.0765;-3.6883,.7436,.139;-3.0452,-1.6552,.0697;-2.4246,-.3565,2.185;-.0091,.1788,.5073;.9832,-.4925,-.4813;-3.5383,2.185,.3117;-3.2647,-1.814,-1.3659;.0156,-.3576,1.4552;-4.4663,2.6203,-.052;-2.6964,2.5365,-.2862;-3.3976,2.428,1.3659;-3.294,-2.8875,-1.5386;-2.4446,-1.3646,-1.9268;-4.2157,-1.3559,-1.6381; Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C4H7Br2Cl2O4P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4912,2.0532,.965;2.7928,-.5679,.3101;1.0258,.3464,-2.0595;.3997,-2.1857,-.7215;-2.6292,-.2796,.7228;-1.2685,.1889,-.0765;-3.6883,.7436,.139;-3.0452,-1.6552,.0697;-2.4246,-.3565,2.185;-.0091,.1788,.5073;.9832,-.4925,-.4813;-3.5383,2.185,.3117;-3.2647,-1.814,-1.3659;.0156,-.3576,1.4552;-4.4663,2.6203,-.052;-2.6964,2.5365,-.2862;-3.3976,2.428,1.3659;-3.294,-2.8875,-1.5386;-2.4446,-1.3646,-1.9268;-4.2157,-1.3559,-1.6381; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Naled/gaussian/octanol/CONF1/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Naled CONF1 octanol 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 79 79 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 24.5000000 24.5000000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 421 A 404 A 404 688 421 91 91 2263.2606542008 20 20 20 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 -0.0285171896 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.549125 0.000000 3.513767 3.094025 0.000000 4.563039 3.067274 2.931468 0.000000 3.903538 5.445262 4.635955 3.859245 0.000000 2.767133 4.149178 3.036550 2.972800 1.646204 0.000000 4.457086 6.614596 5.216661 5.102235 1.584102 2.491903 0.000000 5.201938 5.943197 5.011241 3.574198 1.578593 2.564898 2.484422 0.000000 3.974569 5.548042 5.514960 4.446428 1.478370 2.597770 2.644413 2.558558 0.000000 1.993350 2.906311 2.772622 2.695890 2.668612 1.388159 3.740468 3.573911 2.989297 0.000000 2.968904 1.976547 1.787743 1.806976 3.813699 2.387020 4.871829 4.228838 4.329034 1.553202 0.000000 4.084295 6.903704 5.462079 5.973178 2.658906 3.047539 1.459460 3.879272 3.347936 4.064346 5.314270 0.000000 5.873293 6.407363 4.853516 3.739137 2.668565 3.107903 2.997581 1.460920 3.929232 4.251942 4.535751 4.345281 0.000000 2.505727 3.011295 3.724091 2.868360 2.745420 2.072087 4.082111 3.601639 2.547025 1.089386 2.168950 4.516963 4.565072 0.000000 5.092476 7.936649 6.274115 6.872024 3.519228 4.017330 2.040603 4.507145 4.246642 5.112852 6.290525 1.087645 4.778476 5.588161 0.000000 3.458365 6.334363 4.668646 5.663455 2.992129 2.755776 2.092597 4.221157 3.814409 3.662027 4.769904 1.090755 4.518349 4.331672 1.787285 0.000000 3.927337 6.957760 5.969308 6.329546 2.887041 3.409888 2.104060 4.298462 3.061202 4.156713 5.579619 1.090956 5.047299 4.406538 1.785942 1.797970 0.000000 6.708662 6.770985 5.421228 3.847516 3.515253 3.962865 4.019233 2.041288 4.585454 4.937398 5.014743 5.404928 1.087646 5.129909 5.824109 5.598634 6.058133 0.000000 5.353787 5.750491 3.871499 3.196392 2.869160 2.687041 3.202935 2.105042 4.233625 3.773397 3.820908 4.336692 1.090506 4.301674 4.845835 4.239505 5.112143 1.786463 0.000000 6.368094 7.316702 5.527047 4.778114 3.041238 3.675687 2.800665 2.091863 4.338445 4.965177 5.395474 4.098545 1.090113 5.335561 4.288187 4.391564 4.900065 1.790321 1.794505 0.000000 C4H7Br2Cl2O4P 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.5739,2.217,.0391;-3.0126,-.2898,-.5647;-1.353,-.5706,2.0314;-.7508,-2.3346,-.2312;2.4314,-.1858,-.6187;1.0458,-.0163,.2539;3.4943,.4287,.3823;2.7531,-1.7311,-.5966;2.3102,.3741,-1.9816;-.1765,.2978,-.3244;-1.2511,-.666,.2491;3.4123,1.8146,.8325;2.8813,-2.4939,.6427;-.1668,.2141,-1.4105;4.334,1.9983,1.38;2.5515,1.9316,1.492;3.3436,2.4878,-.0232;2.8575,-3.5396,.3443;2.0482,-2.274,1.3112;3.8321,-2.2524,1.118; 0.4648765 0.2497097 0.1980360 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= 404 RedAO= T EigKep= 1.47D-05 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 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= 415 415 415 415 415 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -6867.88337036774 -6867.88337037 1 6.857342404210e+03 -2.090476379942e+04 4.916307664208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246363885 LenY= 4246186203 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. PT331.200S 2024-05-16T20:01:11.000 -482.85957 -482.84244 -101.58586 -101.58549 -77.22309 -62.51237 -62.49540 -56.33319 -56.32860 -56.32851 -56.31590 -56.31176 -56.31170 -19.19612 -19.17743 -19.17715 -19.11582 -10.37884 -10.33628 -10.23359 -10.23257 -9.50046 -9.50014 -8.72191 -8.70498 -7.26588 -7.26552 -7.25467 -7.25461 -7.25443 -7.25425 -6.70325 -6.55464 -6.53969 -6.53941 -6.53676 -6.52325 -6.52301 -4.86619 -4.86514 -4.86363 -2.66519 -2.66110 -2.66087 -2.64901 -2.64901 -2.64751 -2.64380 -2.64360 -2.63288 -2.63288 -1.13841 -1.08579 -1.05990 -1.00227 -0.94749 -0.85661 -0.83050 -0.80745 -0.75180 -0.73035 -0.71627 -0.64213 -0.60397 -0.56421 -0.54341 -0.52532 -0.50619 -0.49602 -0.47957 -0.47598 -0.46631 -0.45751 -0.44902 -0.44354 -0.40645 -0.38280 -0.37664 -0.36592 -0.36065 -0.35800 -0.35441 -0.34471 -0.34036 -0.33718 -0.33046 -0.32526 -0.32416 -0.31046 -0.30344 -0.29534 -0.07971 -0.06345 -0.03569 -0.01024 -0.00230 0.00923 0.01437 0.01538 0.03228 0.03712 0.04166 0.04759 0.04972 0.05904 0.05989 0.06585 0.06644 0.07093 0.07678 0.08181 0.08376 0.08694 0.08933 0.09192 0.09589 0.10016 0.10437 0.11060 0.11192 0.11631 0.11886 0.12570 0.12816 0.13606 0.14071 0.14323 0.14998 0.15642 0.16114 0.16689 0.17086 0.17746 0.18004 0.18551 0.19456 0.20199 0.20888 0.21302 0.21738 0.22196 0.23307 0.24315 0.25156 0.25320 0.26391 0.26786 0.27821 0.28464 0.28884 0.30050 0.30264 0.30921 0.31470 0.32095 0.32312 0.34115 0.34969 0.35130 0.35565 0.35919 0.37023 0.37647 0.37820 0.38389 0.39087 0.40866 0.42356 0.42477 0.42853 0.44101 0.44350 0.44518 0.46423 0.47165 0.47839 0.49073 0.49603 0.50083 0.50624 0.51409 0.52836 0.53340 0.54358 0.54467 0.54960 0.57540 0.58418 0.60634 0.62347 0.62813 0.63696 0.64343 0.64972 0.66037 0.66590 0.67671 0.68738 0.69299 0.70087 0.71214 0.71769 0.73036 0.73698 0.76689 0.78273 0.79008 0.80988 0.83409 0.84566 0.86252 0.87447 0.89513 0.89759 0.90098 0.91613 0.92255 0.93611 0.94709 0.95553 0.96585 0.97605 1.00716 1.01415 1.02571 1.04343 1.05221 1.07775 1.09513 1.10393 1.11121 1.12451 1.15494 1.16332 1.17375 1.18860 1.21439 1.21749 1.22973 1.23670 1.25116 1.26470 1.28046 1.29762 1.34402 1.35329 1.40856 1.42187 1.45167 1.46241 1.49979 1.53453 1.55174 1.56266 1.56918 1.57939 1.59013 1.59825 1.60311 1.64090 1.66424 1.68575 1.69137 1.69891 1.71860 1.72763 1.74019 1.75981 1.77744 1.78497 1.80042 1.84157 1.85793 1.89028 1.95849 1.96700 1.98894 2.00833 2.02558 2.04220 2.06966 2.09272 2.10061 2.13931 2.14853 2.16692 2.17922 2.18891 2.24819 2.28716 2.31826 2.34225 2.38714 2.42799 2.43675 2.45182 2.48547 2.48684 2.50374 2.50968 2.51613 2.51962 2.54316 2.56660 2.63341 2.65001 2.71987 2.75519 2.76123 2.79559 2.81372 2.82638 2.84237 2.85346 2.87636 2.89056 2.89822 2.94331 2.96030 2.97361 3.00262 3.03469 3.05773 3.06979 3.07791 3.08625 3.09916 3.12344 3.19936 3.26120 3.40791 3.44589 3.59043 3.73869 3.78099 3.78646 3.80208 3.80995 3.95551 3.98844 4.02546 4.13712 4.14667 4.17773 4.18274 4.23394 4.27338 4.31880 4.32943 4.50327 4.54045 4.97776 4.99878 5.01272 5.03072 5.05668 5.08376 5.15137 5.16758 5.25300 5.43330 5.45906 5.51397 6.70410 6.76515 7.29305 7.56026 7.58109 7.59162 7.63752 7.66724 7.72869 9.75681 9.80012 13.93473 13.96025 14.11897 23.39856 23.68747 23.89575 23.90253 25.88785 25.97948 26.03135 26.15862 26.37965 26.66852 47.97138 48.02531 49.87120 49.87595 49.88820 49.93626 163.38957 215.75069 215.80839 289.75874 289.77757 289.78684 289.83920 289.88392 289.937971020 .777101020 .84327 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 Br Br Cl Cl P O O O O C C C C H H H H H H H -0.044447 0.026718 -0.294159 -0.242729 0.455235 -0.169251 -0.266593 -0.222293 -0.310295 -0.585520 0.820076 -0.288392 -0.362016 0.297878 0.190804 0.197506 0.207015 0.195983 0.197247 0.197233 -0.00000 1.4956 -0.7063 4.5322 4.8245 -116.6562 -112.3972 -129.6738 -0.2103 16.6926 0.5929 2.9195 7.1785 -10.0981 -0.2103 16.6926 0.5929 -60.7285 34.7054 16.7005 14.2894 25.2600 34.0349 -45.6427 12.3616 10.6797 1.0567 -3383.8177 -1534.2250 -770.6546 21.1580 203.5185 -54.4961 9.6324 95.1545 15.5919 -762.9451 -746.8619 -408.5344 7.4747 56.0966 -7.0054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Naled CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6867.8833704 RMSD=1.329e-09 Dipole=-0.6686811,0.529018,-1.695838 Quadrupole=3.0862357,3.7650447,-6.8512804,-4.8111317,10.9705852,4.4944753 PG=C01 [X(C4H7Br2Cl2O4P1)] 0 0.4912367771 2.053231978 0.9649873615 0 2.7927581554 -0.5679191503 0.3101197107 0 1.0258179674 0.3463659971 -2.0594783098 0 0.3997206287 -2.1857076836 -0.7215293563 0 -2.6291784455 -0.2795741256 0.7228376358 0 -1.2684536473 0.1888843513 -0.0765125392 0 -3.6882569513 0.743584374 0.1389901254 0 -3.0451923272 -1.6551688593 0.0696697503 0 -2.4246170579 -0.3564670729 2.1849664532 0 -0.009069981 0.1787565959 0.5072995663 0 0.9831567912 -0.4924665969 -0.4813264879 0 -3.5383147922 2.1850149905 0.3116749632 0 -3.2646716643 -1.8140227487 -1.3659068276 0 0.0156146843 -0.3576130884 1.45517056 0 -4.4663259364 2.6203344443 -0.052006315 0 -2.6964379598 2.5364762351 -0.2862089603 0 -3.3975677031 2.4280258974 1.3658665478 0 -3.2939725173 -2.8874798812 -1.538551 0 -2.4445617508 -1.3645905525 -1.9268298417 0 -4.2156573293 -1.35586512 -1.6380540158 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C4H7Br2Cl2O4P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4912,2.0532,.965;2.7928,-.5679,.3101;1.0258,.3464,-2.0595;.3997,-2.1857,-.7215;-2.6292,-.2796,.7228;-1.2685,.1889,-.0765;-3.6883,.7436,.139;-3.0452,-1.6552,.0697;-2.4246,-.3565,2.185;-.0091,.1788,.5073;.9832,-.4925,-.4813;-3.5383,2.185,.3117;-3.2647,-1.814,-1.3659;.0156,-.3576,1.4552;-4.4663,2.6203,-.052;-2.6964,2.5365,-.2862;-3.3976,2.428,1.3659;-3.294,-2.8875,-1.5386;-2.4446,-1.3646,-1.9268;-4.2157,-1.3559,-1.6381; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Naled/gaussian/octanol/CONF1/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 Naled CONF1 octanol 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 79 79 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 24.5000000 24.5000000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 421 A 404 A 404 688 421 91 91 2263.2606542008 20 20 20 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 -0.0285171896 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.549125 0.000000 3.513767 3.094025 0.000000 4.563039 3.067274 2.931468 0.000000 3.903538 5.445262 4.635955 3.859245 0.000000 2.767133 4.149178 3.036550 2.972800 1.646204 0.000000 4.457086 6.614596 5.216661 5.102235 1.584102 2.491903 0.000000 5.201938 5.943197 5.011241 3.574198 1.578593 2.564898 2.484422 0.000000 3.974569 5.548042 5.514960 4.446428 1.478370 2.597770 2.644413 2.558558 0.000000 1.993350 2.906311 2.772622 2.695890 2.668612 1.388159 3.740468 3.573911 2.989297 0.000000 2.968904 1.976547 1.787743 1.806976 3.813699 2.387020 4.871829 4.228838 4.329034 1.553202 0.000000 4.084295 6.903704 5.462079 5.973178 2.658906 3.047539 1.459460 3.879272 3.347936 4.064346 5.314270 0.000000 5.873293 6.407363 4.853516 3.739137 2.668565 3.107903 2.997581 1.460920 3.929232 4.251942 4.535751 4.345281 0.000000 2.505727 3.011295 3.724091 2.868360 2.745420 2.072087 4.082111 3.601639 2.547025 1.089386 2.168950 4.516963 4.565072 0.000000 5.092476 7.936649 6.274115 6.872024 3.519228 4.017330 2.040603 4.507145 4.246642 5.112852 6.290525 1.087645 4.778476 5.588161 0.000000 3.458365 6.334363 4.668646 5.663455 2.992129 2.755776 2.092597 4.221157 3.814409 3.662027 4.769904 1.090755 4.518349 4.331672 1.787285 0.000000 3.927337 6.957760 5.969308 6.329546 2.887041 3.409888 2.104060 4.298462 3.061202 4.156713 5.579619 1.090956 5.047299 4.406538 1.785942 1.797970 0.000000 6.708662 6.770985 5.421228 3.847516 3.515253 3.962865 4.019233 2.041288 4.585454 4.937398 5.014743 5.404928 1.087646 5.129909 5.824109 5.598634 6.058133 0.000000 5.353787 5.750491 3.871499 3.196392 2.869160 2.687041 3.202935 2.105042 4.233625 3.773397 3.820908 4.336692 1.090506 4.301674 4.845835 4.239505 5.112143 1.786463 0.000000 6.368094 7.316702 5.527047 4.778114 3.041238 3.675687 2.800665 2.091863 4.338445 4.965177 5.395474 4.098545 1.090113 5.335561 4.288187 4.391564 4.900065 1.790321 1.794505 0.000000 C4H7Br2Cl2O4P 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.5739,2.217,.0391;-3.0126,-.2898,-.5647;-1.353,-.5706,2.0314;-.7508,-2.3346,-.2312;2.4314,-.1858,-.6187;1.0458,-.0163,.2539;3.4943,.4287,.3823;2.7531,-1.7311,-.5966;2.3102,.3741,-1.9816;-.1765,.2978,-.3244;-1.2511,-.666,.2491;3.4123,1.8146,.8325;2.8813,-2.4939,.6427;-.1668,.2141,-1.4105;4.334,1.9983,1.38;2.5515,1.9316,1.492;3.3436,2.4878,-.0232;2.8575,-3.5396,.3443;2.0482,-2.274,1.3112;3.8321,-2.2524,1.118; 0.4648765 0.2497097 0.1980360 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= 404 RedAO= T EigKep= 1.47D-05 NBF= 404 NBsUse= 404 1.00D-06 EigRej= -1.00D+00 NBFU= 404 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= 415 415 415 415 415 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -6867.88337036774 -6867.88337037 1 6.857342404210e+03 -2.090476379942e+04 4.916307664208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246363885 LenY= 4246186203 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8528 255.49 0.0020 0.000 87 92 0.12626 89 92 0.16047 91 92 0.66913 -6867.70503215 2 Singlet-A 5.1148 242.40 0.0041 0.000 87 92 -0.10782 89 92 0.62609 90 92 -0.24760 91 92 -0.13855 3 Singlet-A 5.2561 235.89 0.0031 0.000 89 92 0.24499 90 92 0.60598 90 93 -0.25771 4 Singlet-A 5.2668 235.41 0.0073 0.000 91 93 0.68618 5 Singlet-A 5.4168 228.89 0.0049 0.000 90 92 0.24742 90 93 0.64292 6 Singlet-A 5.6697 218.68 0.0037 0.000 87 92 0.63444 88 92 0.18624 91 92 -0.16074 7 Singlet-A 5.8001 213.76 0.0031 0.000 86 92 0.10253 89 93 0.66752 8 Singlet-A 5.8754 211.02 0.0038 0.000 84 92 0.17032 85 92 0.46919 86 92 -0.38165 87 92 0.12778 88 92 -0.22343 89 93 0.13614 9 Singlet-A 6.0713 204.21 0.0129 0.000 83 92 0.20458 84 92 -0.17133 86 92 -0.32628 88 92 0.51052 91 94 -0.10062 10 Singlet-A 6.0912 203.55 0.0030 0.000 86 92 -0.13734 87 93 0.45935 88 93 0.13863 91 94 0.43973 PT7300.400S 2024-05-16T20:06:21.000 -482.85957 -482.84244 -101.58586 -101.58549 -77.22309 -62.51237 -62.49540 -56.33319 -56.32860 -56.32851 -56.31590 -56.31176 -56.31170 -19.19612 -19.17743 -19.17715 -19.11582 -10.37884 -10.33628 -10.23359 -10.23257 -9.50046 -9.50014 -8.72191 -8.70498 -7.26588 -7.26552 -7.25467 -7.25461 -7.25443 -7.25425 -6.70325 -6.55464 -6.53969 -6.53941 -6.53676 -6.52325 -6.52301 -4.86619 -4.86514 -4.86363 -2.66519 -2.66110 -2.66087 -2.64901 -2.64901 -2.64751 -2.64380 -2.64360 -2.63288 -2.63288 -1.13841 -1.08579 -1.05990 -1.00227 -0.94749 -0.85661 -0.83050 -0.80745 -0.75180 -0.73035 -0.71627 -0.64213 -0.60397 -0.56421 -0.54341 -0.52532 -0.50619 -0.49602 -0.47957 -0.47598 -0.46631 -0.45751 -0.44902 -0.44354 -0.40645 -0.38280 -0.37664 -0.36592 -0.36065 -0.35800 -0.35441 -0.34471 -0.34036 -0.33718 -0.33046 -0.32526 -0.32416 -0.31046 -0.30344 -0.29534 -0.07971 -0.06345 -0.03569 -0.01024 -0.00230 0.00923 0.01437 0.01538 0.03228 0.03712 0.04166 0.04759 0.04972 0.05904 0.05989 0.06585 0.06644 0.07093 0.07678 0.08181 0.08376 0.08694 0.08933 0.09192 0.09589 0.10016 0.10437 0.11060 0.11192 0.11631 0.11886 0.12570 0.12816 0.13606 0.14071 0.14323 0.14998 0.15642 0.16114 0.16689 0.17086 0.17746 0.18004 0.18551 0.19456 0.20199 0.20888 0.21302 0.21738 0.22196 0.23307 0.24315 0.25156 0.25320 0.26391 0.26786 0.27821 0.28464 0.28884 0.30050 0.30264 0.30921 0.31470 0.32095 0.32312 0.34115 0.34969 0.35130 0.35565 0.35919 0.37023 0.37647 0.37820 0.38389 0.39087 0.40866 0.42356 0.42477 0.42853 0.44101 0.44350 0.44518 0.46423 0.47165 0.47839 0.49073 0.49603 0.50083 0.50624 0.51409 0.52836 0.53340 0.54358 0.54467 0.54960 0.57540 0.58418 0.60634 0.62347 0.62813 0.63696 0.64343 0.64972 0.66037 0.66590 0.67671 0.68738 0.69299 0.70087 0.71214 0.71769 0.73036 0.73698 0.76689 0.78273 0.79008 0.80988 0.83409 0.84566 0.86252 0.87447 0.89513 0.89759 0.90098 0.91613 0.92255 0.93611 0.94709 0.95553 0.96585 0.97605 1.00716 1.01415 1.02571 1.04343 1.05221 1.07775 1.09513 1.10393 1.11121 1.12451 1.15494 1.16332 1.17375 1.18860 1.21439 1.21749 1.22973 1.23670 1.25116 1.26470 1.28046 1.29762 1.34402 1.35329 1.40856 1.42187 1.45167 1.46241 1.49979 1.53453 1.55174 1.56266 1.56918 1.57939 1.59013 1.59825 1.60311 1.64090 1.66424 1.68575 1.69137 1.69891 1.71860 1.72763 1.74019 1.75981 1.77744 1.78497 1.80042 1.84157 1.85793 1.89028 1.95849 1.96700 1.98894 2.00833 2.02558 2.04220 2.06966 2.09272 2.10061 2.13931 2.14853 2.16692 2.17922 2.18891 2.24819 2.28716 2.31826 2.34225 2.38714 2.42799 2.43675 2.45182 2.48547 2.48684 2.50374 2.50968 2.51613 2.51962 2.54316 2.56660 2.63341 2.65001 2.71987 2.75519 2.76123 2.79559 2.81372 2.82638 2.84237 2.85346 2.87636 2.89056 2.89822 2.94331 2.96030 2.97361 3.00262 3.03469 3.05773 3.06979 3.07791 3.08625 3.09916 3.12344 3.19936 3.26120 3.40791 3.44589 3.59043 3.73869 3.78099 3.78646 3.80208 3.80995 3.95551 3.98844 4.02546 4.13712 4.14667 4.17773 4.18274 4.23394 4.27338 4.31880 4.32943 4.50327 4.54045 4.97776 4.99878 5.01272 5.03072 5.05668 5.08376 5.15137 5.16758 5.25300 5.43330 5.45906 5.51397 6.70410 6.76515 7.29305 7.56026 7.58109 7.59162 7.63752 7.66724 7.72869 9.75681 9.80012 13.93473 13.96025 14.11897 23.39856 23.68747 23.89575 23.90253 25.88785 25.97948 26.03135 26.15862 26.37965 26.66852 47.97138 48.02531 49.87120 49.87595 49.88820 49.93626 163.38957 215.75069 215.80839 289.75874 289.77757 289.78684 289.83920 289.88392 289.937971020 .777101020 .84327 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 Br Br Cl Cl P O O O O C C C C H H H H H H H -0.044447 0.026718 -0.294159 -0.242729 0.455235 -0.169251 -0.266593 -0.222293 -0.310295 -0.585520 0.820076 -0.288392 -0.362016 0.297878 0.190804 0.197506 0.207015 0.195983 0.197247 0.197233 -0.00000 1.4956 -0.7063 4.5322 4.8245 -116.6562 -112.3972 -129.6738 -0.2103 16.6926 0.5929 2.9195 7.1785 -10.0981 -0.2103 16.6926 0.5929 -60.7285 34.7054 16.7005 14.2894 25.2600 34.0349 -45.6427 12.3616 10.6797 1.0567 -3383.8177 -1534.2250 -770.6546 21.1580 203.5185 -54.4961 9.6324 95.1545 15.5919 -762.9451 -746.8619 -408.5344 7.4747 56.0966 -7.0054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Naled CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6867.8833704 RMSD=1.327e-09 PG=C01 [X(C4H7Br2Cl2O4P1)] 0 0.4912367771 2.053231978 0.9649873615 0 2.7927581554 -0.5679191503 0.3101197107 0 1.0258179674 0.3463659971 -2.0594783098 0 0.3997206287 -2.1857076836 -0.7215293563 0 -2.6291784455 -0.2795741256 0.7228376358 0 -1.2684536473 0.1888843513 -0.0765125392 0 -3.6882569513 0.743584374 0.1389901254 0 -3.0451923272 -1.6551688593 0.0696697503 0 -2.4246170579 -0.3564670729 2.1849664532 0 -0.009069981 0.1787565959 0.5072995663 0 0.9831567912 -0.4924665969 -0.4813264879 0 -3.5383147922 2.1850149905 0.3116749632 0 -3.2646716643 -1.8140227487 -1.3659068276 0 0.0156146843 -0.3576130884 1.45517056 0 -4.4663259364 2.6203344443 -0.052006315 0 -2.6964379598 2.5364762351 -0.2862089603 0 -3.3975677031 2.4280258974 1.3658665478 0 -3.2939725173 -2.8874798812 -1.538551 0 -2.4445617508 -1.3645905525 -1.9268298417 0 -4.2156573293 -1.35586512 -1.6380540158 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 54 C1[X(C4H7Br2Cl2O4P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:.4912,2.0532,.965;2.7928,-.5679,.3101;1.0258,.3464,-2.0595;.3997,-2.1857,-.7215;-2.6292,-.2796,.7228;-1.2685,.1889,-.0765;-3.6883,.7436,.139;-3.0452,-1.6552,.0697;-2.4246,-.3565,2.185;-.0091,.1788,.5073;.9832,-.4925,-.4813;-3.5383,2.185,.3117;-3.2647,-1.814,-1.3659;.0156,-.3576,1.4552;-4.4663,2.6203,-.052;-2.6964,2.5365,-.2862;-3.3976,2.428,1.3659;-3.294,-2.8875,-1.5386;-2.4446,-1.3646,-1.9268;-4.2157,-1.3559,-1.6381; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Naled/gaussian/octanol/CONF1/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Naled CONF1 octanol 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 79 79 35 35 31 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 24.5000000 24.5000000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 728 A 646 A 646 995 728 91 91 2263.2606542008 20 20 20 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 -0.0285171896 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.549125 0.000000 3.513767 3.094025 0.000000 4.563039 3.067274 2.931468 0.000000 3.903538 5.445262 4.635955 3.859245 0.000000 2.767133 4.149178 3.036550 2.972800 1.646204 0.000000 4.457086 6.614596 5.216661 5.102235 1.584102 2.491903 0.000000 5.201938 5.943197 5.011241 3.574198 1.578593 2.564898 2.484422 0.000000 3.974569 5.548042 5.514960 4.446428 1.478370 2.597770 2.644413 2.558558 0.000000 1.993350 2.906311 2.772622 2.695890 2.668612 1.388159 3.740468 3.573911 2.989297 0.000000 2.968904 1.976547 1.787743 1.806976 3.813699 2.387020 4.871829 4.228838 4.329034 1.553202 0.000000 4.084295 6.903704 5.462079 5.973178 2.658906 3.047539 1.459460 3.879272 3.347936 4.064346 5.314270 0.000000 5.873293 6.407363 4.853516 3.739137 2.668565 3.107903 2.997581 1.460920 3.929232 4.251942 4.535751 4.345281 0.000000 2.505727 3.011295 3.724091 2.868360 2.745420 2.072087 4.082111 3.601639 2.547025 1.089386 2.168950 4.516963 4.565072 0.000000 5.092476 7.936649 6.274115 6.872024 3.519228 4.017330 2.040603 4.507145 4.246642 5.112852 6.290525 1.087645 4.778476 5.588161 0.000000 3.458365 6.334363 4.668646 5.663455 2.992129 2.755776 2.092597 4.221157 3.814409 3.662027 4.769904 1.090755 4.518349 4.331672 1.787285 0.000000 3.927337 6.957760 5.969308 6.329546 2.887041 3.409888 2.104060 4.298462 3.061202 4.156713 5.579619 1.090956 5.047299 4.406538 1.785942 1.797970 0.000000 6.708662 6.770985 5.421228 3.847516 3.515253 3.962865 4.019233 2.041288 4.585454 4.937398 5.014743 5.404928 1.087646 5.129909 5.824109 5.598634 6.058133 0.000000 5.353787 5.750491 3.871499 3.196392 2.869160 2.687041 3.202935 2.105042 4.233625 3.773397 3.820908 4.336692 1.090506 4.301674 4.845835 4.239505 5.112143 1.786463 0.000000 6.368094 7.316702 5.527047 4.778114 3.041238 3.675687 2.800665 2.091863 4.338445 4.965177 5.395474 4.098545 1.090113 5.335561 4.288187 4.391564 4.900065 1.790321 1.794505 0.000000 C4H7Br2Cl2O4P 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 0 373.7281609999999 AuxInfo=1/0/N:10;11;12;13;1;2;3;4;6;7;8;9;5;14;15;16;17;18;19;20/rA:20nBr0Br0Cl0Cl0P0O0O0O0O0C0C0C0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;/rC:-.5739,2.217,.0391;-3.0126,-.2898,-.5647;-1.353,-.5706,2.0314;-.7508,-2.3346,-.2312;2.4314,-.1858,-.6187;1.0458,-.0163,.2539;3.4943,.4287,.3823;2.7531,-1.7311,-.5966;2.3102,.3741,-1.9816;-.1765,.2978,-.3244;-1.2511,-.666,.2491;3.4123,1.8146,.8325;2.8813,-2.4939,.6427;-.1668,.2141,-1.4105;4.334,1.9983,1.38;2.5515,1.9316,1.492;3.3436,2.4878,-.0232;2.8575,-3.5396,.3443;2.0482,-2.274,1.3112;3.8321,-2.2524,1.118; 0.4648765 0.2497097 0.1980360 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= 646 RedAO= T EigKep= 9.22D-06 NBF= 646 NBsUse= 646 1.00D-06 EigRej= -1.00D+00 NBFU= 646 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= 722 722 722 722 722 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -6867.88533653935 -6867.97068274199 -0.085346202641 -6867.96873865901 0.001944082980 -6867.97278841028 -0.004049751271 -6867.97295562035 -0.000167210072 -6867.97296670493 -0.000011084583 -6867.97296853495 -0.000001830011 -6867.97296859969 -0.000000064749 -6867.97296862272 -0.000000023025 -6867.97296862377 -0.000000001051 -6867.97296862408 -0.000000000315 -6867.97296862 11 6.857132607134e+03 -2.090550045558e+04 4.917164519189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245648901 LenY= 4245118189 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. PT7439.500S 2024-05-16T20:11:35.000 -482.85589 -482.83905 -101.58305 -101.58239 -77.20264 -62.50887 -62.49221 -56.32945 -56.32508 -56.32500 -56.31248 -56.30854 -56.30849 -19.19286 -19.17501 -19.17481 -19.11107 -10.37472 -10.33116 -10.23074 -10.23006 -9.49777 -9.49715 -8.71985 -8.70320 -7.26234 -7.26170 -7.25243 -7.25237 -7.25186 -7.25170 -6.67856 -6.55133 -6.53818 -6.53795 -6.53382 -6.52199 -6.52181 -4.84219 -4.84102 -4.83881 -2.66214 -2.65850 -2.65831 -2.64779 -2.64778 -2.64481 -2.64152 -2.64137 -2.63190 -2.63189 -1.12885 -1.07837 -1.05342 -0.99216 -0.94154 -0.85274 -0.82627 -0.80389 -0.74622 -0.72604 -0.71272 -0.63630 -0.59953 -0.55910 -0.53830 -0.52085 -0.50223 -0.49259 -0.47655 -0.47379 -0.46354 -0.45542 -0.44572 -0.43946 -0.40246 -0.37958 -0.37443 -0.36431 -0.35913 -0.35645 -0.35276 -0.34271 -0.33821 -0.33525 -0.32863 -0.32402 -0.32254 -0.30943 -0.30260 -0.29444 -0.07748 -0.06087 -0.03497 -0.01021 -0.00221 0.01003 0.01361 0.01488 0.03193 0.03654 0.04028 0.04619 0.04841 0.05759 0.05946 0.06406 0.06484 0.06914 0.07529 0.07911 0.08182 0.08669 0.08724 0.09093 0.09461 0.09875 0.10209 0.10786 0.10967 0.11455 0.11619 0.12287 0.12616 0.13016 0.13594 0.13891 0.14233 0.15033 0.15704 0.16173 0.16413 0.16930 0.17213 0.18005 0.18319 0.19417 0.19640 0.20267 0.20865 0.21137 0.21692 0.22324 0.23095 0.23659 0.24070 0.24244 0.24467 0.25228 0.25325 0.26105 0.26493 0.26753 0.26994 0.28285 0.28711 0.28828 0.29255 0.29805 0.30149 0.30351 0.30842 0.30945 0.31266 0.32007 0.32213 0.32739 0.33375 0.33720 0.33949 0.34282 0.35196 0.36280 0.36690 0.37081 0.37867 0.38319 0.39336 0.39600 0.39946 0.40327 0.41213 0.41410 0.41506 0.42765 0.43019 0.43488 0.44253 0.45477 0.45812 0.46309 0.47393 0.48466 0.48652 0.49775 0.50088 0.50465 0.50754 0.52217 0.52619 0.52954 0.53326 0.54132 0.55299 0.56223 0.56806 0.58510 0.59870 0.60015 0.61572 0.61730 0.63015 0.63445 0.64164 0.65496 0.65851 0.66380 0.67618 0.68169 0.69053 0.69190 0.70926 0.71352 0.71845 0.72355 0.72988 0.73923 0.74722 0.76044 0.76878 0.78134 0.78392 0.79503 0.81444 0.82181 0.82888 0.83272 0.84921 0.86017 0.87633 0.88021 0.88497 0.91282 0.92313 0.92925 0.93531 0.94160 0.94887 0.94967 0.96358 0.97026 0.97877 0.98179 0.99412 0.99776 1.00413 1.01262 1.01683 1.02024 1.02404 1.03926 1.04501 1.05300 1.05903 1.06181 1.06864 1.07987 1.08692 1.08956 1.09916 1.10598 1.12129 1.12890 1.13153 1.13841 1.14173 1.14439 1.14681 1.15888 1.16378 1.17627 1.17936 1.18481 1.18960 1.19434 1.19564 1.21002 1.21547 1.23524 1.23720 1.24179 1.25561 1.26165 1.27205 1.28243 1.29267 1.29985 1.31172 1.31295 1.34086 1.34723 1.34836 1.35812 1.36056 1.37102 1.38410 1.39840 1.39990 1.40248 1.41085 1.42337 1.43614 1.44436 1.46162 1.48623 1.49505 1.50458 1.51058 1.52078 1.52528 1.54386 1.55030 1.56319 1.57892 1.59795 1.60624 1.61392 1.61892 1.62469 1.64469 1.66322 1.68565 1.70120 1.71142 1.71998 1.72530 1.72915 1.75076 1.75625 1.76865 1.79290 1.80360 1.81382 1.84350 1.85132 1.85396 1.86327 1.89254 1.91265 1.93317 1.94235 1.95181 1.96897 1.98698 1.99614 2.00004 2.01185 2.02515 2.02990 2.04066 2.04529 2.05455 2.06377 2.07387 2.08270 2.09994 2.11806 2.12021 2.12508 2.13274 2.14769 2.15326 2.16293 2.17392 2.17521 2.19955 2.21970 2.23476 2.25267 2.27163 2.28272 2.29948 2.31171 2.33282 2.33837 2.35583 2.36938 2.38824 2.39316 2.40453 2.42752 2.46892 2.48099 2.50294 2.52993 2.54192 2.58452 2.60715 2.63814 2.66081 2.69298 2.71402 2.78743 2.80228 2.80813 2.82470 2.84067 2.87018 2.91785 2.93218 2.94326 2.95639 2.98327 3.00528 3.00917 3.02900 3.04649 3.05777 3.06450 3.08475 3.11430 3.12045 3.17564 3.20699 3.24986 3.26489 3.28460 3.29487 3.30422 3.30928 3.32570 3.33572 3.35880 3.37199 3.37352 3.39933 3.43632 3.45314 3.47201 3.47633 3.48748 3.50493 3.51719 3.52785 3.53834 3.54446 3.56637 3.57309 3.57857 3.60344 3.60576 3.62434 3.63261 3.64387 3.64771 3.66090 3.67629 3.68370 3.70595 3.72526 3.72941 3.73738 3.76543 3.78031 3.78577 3.80491 3.81047 3.85182 3.86764 3.91643 3.97964 4.05346 4.07904 4.12820 4.15791 4.17299 4.17644 4.21635 4.25809 4.26984 4.27567 4.29526 4.33081 4.39105 4.40668 4.41511 4.42358 4.44647 4.45433 4.48623 4.50180 4.52591 4.53558 4.56208 4.70909 4.73949 4.75920 4.78076 5.00293 5.01879 5.03947 5.04774 5.07088 5.08664 5.09413 5.12229 5.13926 5.15810 5.16896 5.17725 5.18700 5.20177 5.21757 5.22282 5.23344 5.24960 5.26851 5.28382 5.28963 5.30154 5.30903 5.32038 5.33648 5.36361 5.39815 5.41068 5.43159 5.46973 5.48918 5.52193 5.52908 5.55869 5.59532 5.61006 5.62444 5.67752 5.70599 5.72243 5.75152 5.75828 5.77277 5.78982 5.80466 5.83070 5.83947 5.87214 5.94346 5.96223 6.02578 6.26784 6.30428 6.38088 6.45107 6.49736 6.53689 6.92768 6.97607 7.09643 7.10849 7.24879 7.26931 7.27588 7.33177 7.34020 7.36959 7.50166 7.61710 7.64407 7.65197 7.65714 7.67974 7.73138 7.75855 7.89896 7.91507 7.93172 7.94130 7.98706 8.04234 8.07745 8.10628 8.12046 8.23591 8.48133 8.70091 8.71603 8.73156 8.76100 8.80871 8.82206 8.84757 8.91414 9.00336 9.06489 10.00800 10.08968 14.15601 14.18484 14.23813 14.35830 14.36112 14.37117 14.37741 14.40258 14.40521 14.42522 14.44667 14.45361 14.47880 14.49684 14.51852 14.58501 14.63874 14.78530 14.84284 14.87961 14.88586 14.95272 15.16505 23.78966 24.25051 24.25249 24.27578 26.05953 26.34219 26.51000 26.53212 28.00415 28.10802 48.16710 48.20807 50.12029 50.14376 50.14714 50.19515 164.61840 216.03320 216.14321 289.83281 289.85690 289.86706 289.94140 290.28026 290.337301021 .021021021 .06833 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 Br Br Cl Cl P O O O O C C C C H H H H H H H -0.078780 0.099492 -0.640629 -0.573134 0.818439 -0.439407 -0.501191 -0.464371 -0.491946 0.298000 0.874023 -0.093740 -0.156462 0.247624 0.166180 0.188133 0.186823 0.171420 0.207522 0.182004 -0.00000 1.6062 -0.9152 4.5523 4.9133 -115.6757 -111.9847 -128.6724 -0.4991 16.3118 0.7278 3.1019 6.7929 -9.8948 -0.4991 16.3118 0.7278 -55.4716 31.8683 15.7470 14.1369 23.4075 34.1828 -44.6376 12.1188 9.4080 1.5880 -3361.1537 -1537.2072 -766.5431 17.1619 197.8311 -54.7405 10.4969 91.4362 15.2992 -760.6493 -742.9910 -407.0559 8.9864 52.6318 -7.0982 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON16 APULGAR 2024-05-16T00:00:00.000 0 Single Point Naled CONF1octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6867.9729686 RMSD=4.126e-09 Dipole=-0.7173837,0.4597549,-1.7351371 Quadrupole=3.2254434,3.6097965,-6.8352398,-4.5218513,10.7878739,4.2513266 PG=C01 [X(C4H7Br2Cl2O4P1)] 0 0.4912367771 2.053231978 0.9649873615 0 2.7927581554 -0.5679191503 0.3101197107 0 1.0258179674 0.3463659971 -2.0594783098 0 0.3997206287 -2.1857076836 -0.7215293563 0 -2.6291784455 -0.2795741256 0.7228376358 0 -1.2684536473 0.1888843513 -0.0765125392 0 -3.6882569513 0.743584374 0.1389901254 0 -3.0451923272 -1.6551688593 0.0696697503 0 -2.4246170579 -0.3564670729 2.1849664532 0 -0.009069981 0.1787565959 0.5072995663 0 0.9831567912 -0.4924665969 -0.4813264879 0 -3.5383147922 2.1850149905 0.3116749632 0 -3.2646716643 -1.8140227487 -1.3659068276 0 0.0156146843 -0.3576130884 1.45517056 0 -4.4663259364 2.6203344443 -0.052006315 0 -2.6964379598 2.5364762351 -0.2862089603 0 -3.3975677031 2.4280258974 1.3658665478 0 -3.2939725173 -2.8874798812 -1.538551 0 -2.4445617508 -1.3645905525 -1.9268298417 0 -4.2156573293 -1.35586512 -1.6380540158