Gaussian 16 GINC-BELVIS25 APULGAR Optimization fosamine CONF1 octanol EM64L-G16RevC.01 29-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 40 40 254 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(C3H8NO4P)] C1[X(C3H8NO4P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 145.01016099999998 0 1 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1425,-.7681,-.1536;-1.163,-.445,.7027;-.0518,-1.1623,-1.566;.8604,-1.8971,.7078;1.452,1.0975,1.2247;1.6845,1.2745,-1.029;-2.3085,.2269,.1388;-2.0779,1.7068,-.0503;1.2219,.7217,.0874;-2.5852,-.2512,-.803;-3.1134,.0496,.8504;-3.0113,2.1705,-.3716;-1.7674,2.1869,.878;-1.3318,1.9139,-.8193;2.2797,2.0899,-.9882;.9874,-1.7116,1.65;1.4526,.9075,-1.9384; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5106871/Gau-10652.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5106871/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/fosamine/gaussian/octan #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 fosamine CONF1 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 4 5 6 6 6 7 7 7 8 8 8 2 3 4 9 7 16 9 9 15 17 8 10 11 12 13 14 1.5943 1.4793 1.5913 1.8554 1.4427 0.9686 1.2197 1.3289 1.0103 1.0078 1.5096 1.0918 1.0889 1.0906 1.0903 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 9 9 15 2 2 2 8 8 10 7 7 7 12 12 13 1 1 5 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 9 4 9 9 7 16 15 17 17 8 10 11 10 11 11 12 13 14 13 14 14 5 6 6 117.3428 102.8519 104.1151 112.7684 114.485 103.7056 122.3143 116.7291 120.4616 121.7681 117.7681 112.5947 109.5409 104.8134 111.0936 110.7543 107.7597 108.8439 111.6261 112.2538 107.9021 107.2699 108.761 118.5711 115.3042 126.1218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 9 2 3 9 2 2 3 3 4 4 1 1 1 15 15 17 17 2 2 2 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 4 4 4 9 9 9 9 9 9 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 16 16 16 5 6 5 6 5 6 8 10 11 1 5 1 5 12 13 14 12 13 14 12 13 14 -37.086 -161.478 90.5858 -50.4938 -177.8441 57.7528 51.9155 -128.6651 -178.6695 0.7499 -55.3863 124.0331 -75.2185 48.93 164.3125 179.9862 -0.645 0.53 179.8987 -173.7333 -54.7406 67.674 62.9797 -178.0276 -55.613 -56.7426 62.2501 -175.3353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 263 A 254 A 402 263 615.3704253905 17 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= 254 RedAO= T EigKep= 5.78D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Berny optimization. local minimum Step number 13 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00408 0.00629 0.00757 0.01675 0.02168 0.02611 0.02765 0.05030 0.05559 0.05880 0.06000 0.09422 0.11035 0.11603 0.13557 0.14107 0.14591 0.15662 0.16019 0.16040 0.16106 0.16198 0.19775 0.21389 0.22446 0.23679 0.24228 0.25703 0.29572 0.30372 0.34532 0.34743 0.34795 0.34941 0.36680 0.38160 0.46061 0.46528 0.50176 0.52673 0.53674 0.69205 0.81399 1.11152 -9.05101142e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.01979 2.81264 3.02758 3.54854 2.78070 1.83439 2.31946 2.52461 1.91511 1.91148 2.86014 2.06334 2.05843 2.06777 2.06462 2.06598 2.04264 1.78884 1.83929 1.96783 1.98342 1.81781 2.14983 2.01517 2.09153 2.11315 2.07824 1.94877 1.89201 1.80959 1.95865 1.94884 1.89917 1.89925 1.93464 1.95120 1.89362 1.88296 1.90064 2.07711 2.00502 2.20105 -0.70952 -2.87194 1.51397 -0.90413 -3.11558 1.00943 0.92102 -2.22335 -3.10330 0.03551 -0.95527 2.18355 -1.42723 0.73914 2.75533 -3.13255 0.00603 -0.01576 3.12282 -3.03130 -0.95023 1.17391 1.12346 -3.07866 -0.95452 -1.01433 1.06673 -3.09231 -0.00008 -0.00006 0.00006 0.00001 0.00003 -0.00000 0.00005 0.00007 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00001 -0.00007 0.00002 0.00001 -0.00002 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00009 0.00009 0.00009 -0.00101 -0.00101 -0.00103 0.00023 0.00030 0.00022 0.00029 0.00023 0.00031 -0.00046 -0.00047 -0.00045 -0.00014 -0.00006 -0.00009 -0.00001 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00005 -0.00005 -0.00014 -0.00007 0.00010 -0.00002 0.00007 -0.00000 0.00001 0.00006 0.00001 0.00001 -0.00006 0.00000 0.00001 0.00003 0.00001 0.00002 0.00003 0.00004 -0.00006 -0.00004 0.00002 0.00000 -0.00005 -0.00002 0.00008 0.00006 -0.00015 -0.00005 -0.00005 0.00005 0.00003 0.00005 -0.00003 0.00004 0.00004 0.00004 -0.00007 -0.00002 -0.00002 0.00005 0.00001 -0.00006 0.00039 0.00039 0.00040 -0.00025 -0.00029 -0.00029 -0.00014 -0.00046 -0.00013 -0.00045 -0.00017 -0.00049 0.00031 0.00028 0.00025 0.00023 -0.00011 0.00015 -0.00020 0.00011 0.00007 0.00009 0.00019 0.00015 0.00017 0.00017 0.00013 0.00015 -0.00018 -0.00008 0.00012 -0.00006 0.00010 0.00000 -0.00001 0.00006 0.00001 0.00001 -0.00008 -0.00000 0.00001 0.00003 0.00001 0.00002 0.00002 0.00005 -0.00007 -0.00004 0.00004 -0.00000 -0.00006 -0.00009 0.00010 0.00007 -0.00017 -0.00009 -0.00004 0.00006 0.00004 0.00006 -0.00003 0.00005 0.00004 0.00004 -0.00009 -0.00003 -0.00002 0.00004 0.00001 -0.00006 0.00048 0.00048 0.00049 -0.00126 -0.00130 -0.00132 0.00009 -0.00016 0.00009 -0.00015 0.00007 -0.00018 -0.00015 -0.00019 -0.00021 0.00010 -0.00017 0.00006 -0.00021 0.00008 0.00003 0.00006 0.00018 0.00012 0.00015 0.00013 0.00008 0.00011 3.01961 2.81256 3.02770 3.54847 2.78081 1.83439 2.31946 2.52467 1.91511 1.91148 2.86007 2.06334 2.05844 2.06781 2.06464 2.06600 2.04266 1.78888 1.83922 1.96780 1.98346 1.81781 2.14977 2.01508 2.09163 2.11322 2.07807 1.94868 1.89197 1.80964 1.95870 1.94890 1.89914 1.89930 1.93468 1.95124 1.89353 1.88293 1.90062 2.07715 2.00503 2.20099 -0.70904 -2.87146 1.51446 -0.90539 -3.11688 1.00811 0.92111 -2.22351 -3.10321 0.03536 -0.95520 2.18337 -1.42737 0.73896 2.75512 -3.13246 0.00586 -0.01570 3.12262 -3.03121 -0.95020 1.17397 1.12364 -3.07854 -0.95437 -1.01419 1.06681 -3.09220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000021 0.001714 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.525532e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 4 5 6 6 6 7 7 7 8 8 8 2 3 4 9 7 16 9 9 15 17 8 10 11 12 13 14 1.598 1.4884 1.6021 1.8778 1.4715 0.9707 1.2274 1.336 1.0134 1.0115 1.5135 1.0919 1.0893 1.0942 1.0926 1.0933 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 9 9 15 2 2 2 8 8 10 7 7 7 12 12 13 1 1 5 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 9 4 9 9 7 16 15 17 17 8 10 11 10 11 11 12 13 14 13 14 14 5 6 6 117.0344 102.4928 105.3835 112.7484 113.6417 104.1528 123.1762 115.4609 119.8358 121.0748 119.0745 111.6562 108.4044 103.6817 112.2226 111.6601 108.8142 108.8187 110.8464 111.7957 108.4963 107.8855 108.8985 119.0097 114.8793 126.1108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 9 2 3 9 2 2 3 3 4 4 1 1 1 15 15 17 17 2 2 2 10 10 10 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 2 2 2 4 4 4 9 9 9 9 9 9 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 7 7 7 16 16 16 5 6 5 6 5 6 8 10 11 1 5 1 5 12 13 14 12 13 14 12 13 -40.6527 -164.5501 86.7443 -51.8028 -178.5095 57.8358 52.7704 -127.3888 -177.8061 2.0347 -54.7327 125.1081 -81.7741 42.3497 157.8688 -179.4821 0.3456 -0.903 178.9247 -173.6804 -54.4444 67.26 64.3696 -176.3943 -54.6899 -58.1166 61.1194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0145692433 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 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1425,-.768,-.1536;-1.163,-.445,.7027;-.0518,-1.1623,-1.566;.8604,-1.8971,.7078;1.452,1.0975,1.2247;1.6845,1.2745,-1.029;-2.3085,.2269,.1388;-2.0779,1.7068,-.0503;1.2219,.7217,.0874;-2.5852,-.2512,-.8029;-3.1134,.0496,.8504;-3.0113,2.1705,-.3716;-1.7674,2.1869,.878;-1.3318,1.9139,-.8192;2.2797,2.0899,-.9882;.9874,-1.7116,1.65;1.4526,.9075,-1.9384; 0.000000 1.594337 0.000000 1.479251 2.626139 0.000000 1.591311 2.490549 2.557820 0.000000 2.663610 3.080581 3.893138 3.095920 0.000000 2.704857 3.750165 3.040006 3.708761 2.272531 0.000000 2.661328 1.442749 3.151066 3.857068 4.009816 4.290167 0.000000 3.326517 2.456459 3.825530 4.711331 3.802318 3.911632 1.509642 0.000000 1.855434 2.725321 2.811741 2.715516 1.219674 1.328865 3.565241 3.446442 0.000000 2.851188 2.080220 2.798384 4.106574 4.714851 4.539813 1.091807 2.158111 4.029066 0.000000 3.503928 2.017569 4.084324 4.427325 4.699095 5.296500 1.088909 2.151694 4.452940 1.761546 0.000000 4.316090 3.377994 4.614429 5.718418 4.860128 4.825521 2.128838 1.090590 4.497676 2.496376 2.449868 0.000000 3.666565 2.706094 4.487132 4.859380 3.416388 4.047805 2.163568 1.090307 3.421604 3.072285 2.526030 1.763287 0.000000 3.131968 2.812276 3.414562 4.654163 3.548805 3.090487 2.172018 1.091264 2.960472 2.501750 3.072032 1.756950 1.773404 0.000000 3.665012 4.597525 4.043143 4.559324 2.562636 1.010328 5.078673 4.473908 2.036645 5.402133 6.052243 5.327451 4.457734 3.619786 0.000000 2.203862 2.669391 3.424077 0.968612 2.878788 4.071788 4.111435 4.896137 2.901318 4.573087 4.534032 5.928426 4.835577 4.961789 4.804321 0.000000 2.776558 3.955490 2.585736 3.901148 3.168805 1.007770 4.350161 4.082718 2.047341 4.351552 5.418680 4.896569 4.465141 3.165174 1.727741 4.466798 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.336,-.7284,.1634;1.0304,-.7041,-.6577;-.2603,-1.0806,1.5981;-1.2336,-1.7418,-.673;-1.2236,1.2806,-1.3435;-1.4799,1.6125,.89;2.2677,-.2356,-.0824;2.3211,1.2687,.0323;-1.1015,.9259,-.1829;2.4212,-.7094,.8892;3.0429,-.599,-.7554;3.3169,1.5614,.3669;2.1344,1.7518,-.9272;1.6078,1.653,.7633;-1.9057,2.5234,.7913;-1.2965,-1.5833,-1.6264;-1.3481,1.2544,1.8228; 1.6322913 1.3049059 1.0396319 -77.18836 -19.17023 -19.16470 -19.12252 -19.10684 -14.35619 -10.29879 -10.23243 -10.16140 -6.67249 -4.83520 -4.83413 -4.83213 -1.10453 -1.06919 -1.05284 -0.99550 -0.93585 -0.77222 -0.68702 -0.64109 -0.61008 -0.57898 -0.54413 -0.51784 -0.49429 -0.46537 -0.45229 -0.44273 -0.43141 -0.41666 -0.39844 -0.38521 -0.37364 -0.35067 -0.34696 -0.32998 -0.32324 -0.30203 -0.27709 -0.03372 -0.00340 0.01436 0.02111 0.02853 0.04443 0.05658 0.05986 0.06068 0.06407 0.07739 0.09118 0.09166 0.09812 0.10701 0.11113 0.11454 0.12495 0.12504 0.13359 0.14296 0.14808 0.15456 0.15672 0.17017 0.17970 0.18451 0.19026 0.20745 0.21184 0.23245 0.23374 0.24622 0.24974 0.25441 0.26126 0.27098 0.27154 0.27516 0.27926 0.28757 0.29332 0.30147 0.30406 0.31654 0.32095 0.33358 0.34236 0.34604 0.35346 0.36465 0.39050 0.40873 0.41550 0.43660 0.44650 0.47983 0.48640 0.51643 0.52870 0.53629 0.56194 0.57664 0.58850 0.62321 0.64274 0.65744 0.66334 0.68038 0.69409 0.71041 0.71826 0.72846 0.77661 0.78949 0.80640 0.81345 0.84310 0.85356 0.86965 0.91937 0.92763 0.97451 0.99568 1.01599 1.02780 1.05820 1.06364 1.10509 1.11553 1.12875 1.13919 1.14839 1.15191 1.17303 1.18513 1.19838 1.22399 1.23529 1.24995 1.26643 1.28865 1.34048 1.38073 1.39930 1.44032 1.46315 1.50256 1.53721 1.53765 1.56772 1.57555 1.59885 1.61192 1.62117 1.63708 1.65763 1.69784 1.71012 1.72346 1.73454 1.75566 1.77563 1.78534 1.80791 1.84459 1.88785 1.89527 1.93353 1.95154 1.99048 2.05307 2.06522 2.11332 2.13467 2.19206 2.26861 2.29152 2.32479 2.36372 2.41338 2.45562 2.48937 2.49591 2.54825 2.56604 2.57080 2.60519 2.62816 2.64300 2.69841 2.75438 2.77047 2.81217 2.83360 2.84361 2.85020 2.85520 2.86574 2.88730 2.90373 2.90544 2.90639 2.93650 2.98321 3.02165 3.05946 3.08919 3.09552 3.11953 3.12769 3.17466 3.27497 3.31104 3.33806 3.42947 3.44289 3.58603 3.59502 3.78557 3.80915 3.82012 3.84388 3.85645 3.91495 3.98533 4.23847 4.72836 4.83835 4.97923 5.00346 5.00634 5.04040 5.06861 5.08202 5.11220 5.16824 5.24497 5.45673 5.49018 5.73439 7.26336 13.96223 13.98910 14.15806 23.84097 23.86127 23.98150 35.61239 49.86687 49.88258 49.91873 49.99217 163.36298 1-A. 1.4534 3.5561 0.4746 3.8708 -51.2287 -60.7460 -64.9792 -3.0838 -2.6411 14.3866 7.7560 -1.7614 -5.9946 -3.0838 -2.6411 14.3866 13.6325 19.1323 -8.7848 -8.8205 7.7000 5.6574 -6.3913 -0.3018 4.1336 -17.8039 -736.0054 -531.7723 -312.2524 -19.7555 -9.5708 -48.5455 42.3256 -4.8594 58.6709 -203.4645 -175.0594 -143.1617 26.6994 -15.1501 6.3862 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1612,-.7934,-.1398;-1.1794,-.4598,.6633;.0098,-1.2558,-1.5464;.865,-1.8846,.7987;1.4664,1.1737,1.1621;1.7013,1.2333,-1.1106;-2.3245,.2422,.0624;-2.1192,1.7417,.0551;1.2419,.7318,.0393;-2.486,-.1573,-.9408;-3.1637,-.0456,.6944;-3.0381,2.2221,-.2944;-1.897,2.1086,1.06;-1.3092,2.0373,-.617;2.2986,2.0519,-1.1007;.9632,-1.6322,1.7309;1.4805,.7965,-1.9959; 0.000000 1.598006 0.000000 1.488383 2.632685 0.000000 1.602126 2.495609 2.574152 0.000000 2.695954 3.149175 3.919258 3.137974 0.000000 2.724299 3.783097 3.040840 3.750448 2.285638 0.000000 2.700440 1.471484 3.206509 3.903677 4.055660 4.308792 0.000000 3.415460 2.469777 4.010390 4.754870 3.795380 4.026672 1.513523 0.000000 1.877804 2.769807 2.825425 2.750302 1.227408 1.335968 3.599934 3.509593 0.000000 2.837919 2.090926 2.793279 4.151919 4.670708 4.415437 1.091872 2.175537 3.955760 0.000000 3.508604 2.027319 4.069068 4.429830 4.810783 5.344373 1.089274 2.166632 4.521378 1.773650 0.000000 4.399205 3.400684 4.790985 5.770127 4.848865 4.909810 2.134600 1.094219 4.544309 2.526769 2.477142 0.000000 3.754615 2.696049 4.663514 4.862327 3.492366 4.292446 2.159014 1.092552 3.576253 3.079713 2.525676 1.774686 0.000000 3.225317 2.809161 3.667195 4.702391 3.408091 3.154894 2.171351 1.093272 2.939896 2.511198 3.081810 1.768432 1.778389 0.000000 3.686155 4.638648 4.047025 4.599900 2.566010 1.013432 5.099156 4.577063 2.039373 5.272445 6.120399 5.399972 4.719580 3.640123 0.000000 2.201422 2.665503 3.433839 0.970717 2.906872 4.102433 4.135991 4.867536 2.920230 4.605422 4.541239 5.913385 4.756487 4.913398 4.834696 0.000000 2.777324 3.965490 2.564619 3.921332 3.180486 1.011511 4.361488 4.249537 2.050116 4.213841 5.432887 5.034454 4.739959 3.350168 1.745417 4.478298 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3708,-.7391,.1328;1.0509,-.7374,-.5967;-.3978,-1.157,1.5611;-1.2428,-1.6974,-.8096;-1.1494,1.3984,-1.314;-1.4863,1.6128,.9365;2.287,-.2689,.0496;2.4103,1.2385,-.0071;-1.0856,.9716,-.1649;2.3049,-.6464,1.074;3.0766,-.7585,-.519;3.3913,1.5274,.382;2.3262,1.5971,-1.0357;1.6487,1.7313,.603;-1.8913,2.5388,.8617;-1.2345,-1.4737,-1.7542;-1.4124,1.1808,1.8482; 1.5977674 1.2788215 1.0110981 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 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= 254 RedAO= T EigKep= 5.67D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 1 5.71818092e-01 1.39906634e+00 1.86712017e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 15 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 0.000650400 0.000836037 0.004998424 0.003827639 -0.005690231 0.004393180 -0.001973034 -0.002566758 -0.009351162 0.002603832 -0.006634092 0.001747414 0.002872641 0.004617584 0.012842677 0.002973346 0.004087411 -0.006352166 -0.012192322 0.004814832 -0.003782497 0.000298269 0.003637803 -0.000522618 -0.000240283 -0.001979007 -0.005998574 0.001200287 -0.001531363 -0.000597789 0.000256272 -0.000854050 0.001552812 -0.002339332 0.000691638 -0.000790956 0.000959467 -0.000241591 0.001885580 0.001484504 -0.000129498 -0.000942728 0.001651345 0.002263777 0.001672943 -0.000433436 0.001183340 0.001490948 -0.001599596 -0.002505833 -0.002245488 0.012842677 0.003946253 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -816.433260401279 -816.433263333917 -0.000002932638 -816.433263340885 -0.000000006968 -816.433263368593 -0.000000027708 -816.433263369317 -0.000000000724 -816.433263369559 -0.000000000242 -816.433263369565 -0.000000000006 -816.433263370 7 8.141352388987e+02 -3.147533283756e+03 9.070264168219e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774728045 LenY= 3774658435 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) PT9294.400S 2023-05-29T14:43:20.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.735113 -0.253560 -0.424019 -0.358899 -0.373576 -0.293485 -0.307211 -0.391844 -0.218643 0.198533 0.184732 0.166787 0.170582 0.175066 0.328472 0.345532 0.316418 -0.00000 -77.19089 -19.17087 -19.16443 -19.12402 -19.10701 -14.35802 -10.30241 -10.23559 -10.16379 -6.67408 -4.83681 -4.83574 -4.83385 -1.09909 -1.06543 -1.04715 -0.99187 -0.93397 -0.77175 -0.68234 -0.63898 -0.60706 -0.57687 -0.54286 -0.51593 -0.49076 -0.46446 -0.44815 -0.44331 -0.42839 -0.41577 -0.39912 -0.38537 -0.37249 -0.34985 -0.34764 -0.33046 -0.32328 -0.30212 -0.27716 -0.03595 -0.00381 0.01298 0.02099 0.02754 0.04368 0.05543 0.05883 0.06040 0.06417 0.07281 0.08800 0.09096 0.09848 0.10517 0.10933 0.11356 0.12285 0.12496 0.13331 0.14078 0.14450 0.15171 0.15561 0.16544 0.17458 0.18110 0.18879 0.20424 0.20856 0.23012 0.23477 0.24079 0.24661 0.25453 0.25901 0.26785 0.27053 0.27391 0.27934 0.28761 0.29532 0.29942 0.30191 0.31693 0.31933 0.33030 0.33988 0.34689 0.34785 0.36164 0.38656 0.40942 0.41431 0.43488 0.44411 0.47613 0.48365 0.51242 0.52092 0.53122 0.55854 0.57487 0.59257 0.61941 0.63920 0.65357 0.65830 0.67952 0.68416 0.70857 0.71480 0.72352 0.77504 0.78814 0.80694 0.81086 0.83789 0.85003 0.86749 0.91475 0.92717 0.97206 0.98994 1.01433 1.02934 1.05189 1.05677 1.10726 1.11324 1.12413 1.13851 1.14785 1.15266 1.16605 1.18008 1.19492 1.22576 1.23522 1.24473 1.26103 1.27678 1.33914 1.37612 1.39941 1.43549 1.46835 1.48731 1.52644 1.53453 1.56400 1.57001 1.59425 1.60856 1.61662 1.62713 1.65003 1.68976 1.70720 1.71757 1.73416 1.74379 1.76936 1.78089 1.79907 1.83901 1.87568 1.88623 1.92969 1.94429 1.97625 2.04649 2.06016 2.10274 2.12718 2.18136 2.26380 2.28314 2.32172 2.35610 2.41380 2.45242 2.48430 2.48952 2.55150 2.56614 2.57173 2.60320 2.62199 2.63854 2.69424 2.75258 2.76231 2.80934 2.82135 2.83171 2.83897 2.84678 2.85159 2.87923 2.89466 2.89916 2.90746 2.92785 2.97858 3.00454 3.04856 3.07222 3.08771 3.10036 3.11257 3.16139 3.25586 3.29520 3.32848 3.41823 3.42439 3.56601 3.58454 3.78393 3.80304 3.81371 3.83862 3.84827 3.90808 3.95711 4.22042 4.72314 4.81788 4.97697 4.99975 5.00279 5.04079 5.06541 5.07449 5.10589 5.16266 5.23781 5.43680 5.45948 5.72574 7.25321 13.95728 13.97289 14.13881 23.82124 23.84347 23.96948 35.59908 49.86434 49.87718 49.91682 49.98183 163.34906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.783374 -0.262109 -0.448595 -0.365493 -0.364985 -0.286011 -0.280136 -0.402331 -0.263948 0.199467 0.190398 0.167703 0.170795 0.172788 0.328971 0.342494 0.317618 -0.00000 7.01945950e-01 1.42894988e+00 2.61909310e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7842 3.6320 0.6657 4.1010 -50.9978 -62.5727 -63.8526 -3.9549 -1.9276 14.4863 8.1432 -3.4317 -4.7116 -3.9549 -1.9276 14.4863 15.2552 19.4584 -10.1953 -6.6882 8.8991 7.1062 -6.5245 -0.2478 6.0116 -17.8991 -752.6581 -550.6789 -303.7626 -23.8466 -8.0928 -50.4395 44.6866 -1.0021 59.7190 -211.1882 -177.4208 -150.3543 25.8366 -18.2518 3.1719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -816.4332634 6.307E-9 3.279E-5 6.3917622,-4.0878109,-2.3039513,0.0900514,-4.3241072,-10.2113979 C01 [X(C3H8N1O4P1)] -0.3953961 1.5370026 -0.2907015 -0.000098832 0.000032179 -0.000067587 0.000104562 -0.000015599 -0.000020480 0.000001249 0.000019779 0.000055532 0.000024732 -0.000042133 0.000018515 0.000022883 0.000031845 0.000023245 -0.000000804 0.000025031 -0.000018879 -0.000018464 0.000028525 0.000014090 0.000013297 -0.000062122 0.000015655 -0.000048552 -0.000046826 0.000013467 -0.000003914 -0.000014909 0.000011188 -0.000011051 -0.000011588 0.000013373 -0.000026169 0.000010249 0.000021304 0.000006149 0.000007159 0.000021261 0.000004591 0.000008378 0.000001917 0.000003645 0.000015862 -0.000043875 0.000032170 -0.000002819 -0.000017526 -0.000005491 0.000016987 -0.000041200 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1612,-.7934,-.1398;-1.1794,-.4598,.6633;.0098,-1.2558,-1.5464;.865,-1.8846,.7987;1.4664,1.1737,1.1621;1.7013,1.2333,-1.1106;-2.3246,.2422,.0624;-2.1192,1.7417,.0551;1.2419,.7318,.0393;-2.486,-.1573,-.9408;-3.1637,-.0456,.6944;-3.0381,2.2221,-.2944;-1.897,2.1086,1.06;-1.3092,2.0373,-.617;2.2986,2.0519,-1.1007;.9632,-1.6322,1.7309;1.4805,.7966,-1.9959; Gaussian 16 GINC-BELVIS25 APULGAR Optimization fosamine CONF1 octanol EM64L-G16RevC.01 45 C1[X(C3H8NO4P)] 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 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1612,-.7934,-.1398;-1.1794,-.4598,.6633;.0098,-1.2558,-1.5464;.865,-1.8846,.7987;1.4664,1.1737,1.1621;1.7013,1.2333,-1.1106;-2.3245,.2422,.0624;-2.1192,1.7417,.0551;1.2419,.7318,.0393;-2.486,-.1573,-.9408;-3.1637,-.0456,.6944;-3.0381,2.2221,-.2944;-1.897,2.1086,1.06;-1.3092,2.0373,-.617;2.2986,2.0519,-1.1007;.9632,-1.6322,1.7309;1.4805,.7965,-1.9959; Optimization fosamine 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 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_herbicides/fosamine/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 1 1 1 1 2 4 5 6 6 6 7 7 7 8 8 8 2 3 4 9 7 16 9 9 15 17 8 10 11 12 13 14 1.598 1.4884 1.6021 1.8778 1.4715 0.9707 1.2274 1.336 1.0134 1.0115 1.5135 1.0919 1.0893 1.0942 1.0926 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 9 9 15 2 2 2 8 8 10 7 7 7 12 12 13 1 1 5 1 1 1 1 1 1 2 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 4 9 4 9 9 7 16 15 17 17 8 10 11 10 11 11 12 13 14 13 14 14 5 6 6 117.0344 102.4928 105.3835 112.7484 113.6417 104.1528 123.1762 115.4609 119.8358 121.0748 119.0745 111.6562 108.4044 103.6817 112.2226 111.6601 108.8142 108.8187 110.8464 111.7957 108.4963 107.8855 108.8985 119.0097 114.8793 126.1108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 9 2 3 9 2 2 3 3 4 4 1 1 1 15 15 17 17 2 2 2 10 10 10 11 11 11 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 2 2 2 4 4 4 9 9 9 9 9 9 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 7 7 7 16 16 16 5 6 5 6 5 6 8 10 11 1 5 1 5 12 13 14 12 13 14 12 13 14 -40.6527 -164.5501 86.7443 -51.8028 -178.5095 57.8358 52.7704 -127.3888 -177.8061 2.0347 -54.7327 125.1081 -81.7741 42.3497 157.8688 -179.4821 0.3456 -0.903 178.9247 -173.6804 -54.4444 67.26 64.3696 -176.3943 -54.6899 -58.1166 61.1194 -177.1762 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00200 0.00319 0.00377 0.00768 0.00843 0.01795 0.03357 0.04369 0.04443 0.04580 0.06162 0.07974 0.08485 0.09705 0.10499 0.10774 0.11676 0.12295 0.12377 0.12774 0.13093 0.13837 0.14017 0.15558 0.16280 0.17679 0.18592 0.25198 0.26129 0.27937 0.32071 0.33414 0.33556 0.33755 0.34257 0.34847 0.36168 0.40470 0.45243 0.46378 0.48201 0.50827 0.59070 0.76844 Angle between quadratic step and forces= 75.15 degrees. 1 2 0.00080530 0.00000039 0.00000032 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3.01979 2.81264 3.02758 3.54854 2.78070 1.83439 2.31946 2.52461 1.91511 1.91148 2.86014 2.06334 2.05843 2.06777 2.06462 2.06598 2.04264 1.78884 1.83929 1.96783 1.98342 1.81781 2.14983 2.01517 2.09153 2.11315 2.07824 1.94877 1.89201 1.80959 1.95865 1.94884 1.89917 1.89925 1.93464 1.95120 1.89362 1.88296 1.90064 2.07711 2.00502 2.20105 -0.70952 -2.87194 1.51397 -0.90413 -3.11558 1.00943 0.92102 -2.22335 -3.10330 0.03551 -0.95527 2.18355 -1.42723 0.73914 2.75533 -3.13255 0.00603 -0.01576 3.12282 -3.03130 -0.95023 1.17391 1.12346 -3.07866 -0.95452 -1.01433 1.06673 -3.09231 -0.00008 -0.00006 0.00006 0.00001 0.00003 -0.00000 0.00005 0.00007 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00011 0.00020 0.00004 0.00016 0.00000 0.00005 0.00014 0.00003 0.00004 -0.00010 0.00001 0.00003 0.00008 0.00004 0.00005 0.00004 0.00009 -0.00010 -0.00010 0.00007 -0.00002 -0.00007 -0.00004 0.00014 0.00014 -0.00029 -0.00014 -0.00011 0.00010 0.00009 0.00012 -0.00006 0.00008 0.00005 0.00005 -0.00012 -0.00000 -0.00006 0.00010 0.00001 -0.00012 0.00075 0.00078 0.00079 -0.00150 -0.00155 -0.00158 -0.00065 -0.00070 -0.00062 -0.00067 -0.00071 -0.00076 0.00030 0.00024 0.00018 0.00035 0.00030 0.00003 -0.00003 0.00020 0.00013 0.00011 0.00038 0.00030 0.00029 0.00030 0.00023 0.00022 -0.00027 -0.00011 0.00020 0.00004 0.00016 0.00000 0.00005 0.00014 0.00003 0.00004 -0.00010 0.00001 0.00003 0.00008 0.00004 0.00005 0.00004 0.00009 -0.00010 -0.00010 0.00007 -0.00002 -0.00007 -0.00004 0.00014 0.00014 -0.00029 -0.00014 -0.00011 0.00010 0.00009 0.00012 -0.00006 0.00008 0.00005 0.00005 -0.00012 -0.00000 -0.00006 0.00010 0.00001 -0.00012 0.00075 0.00078 0.00079 -0.00150 -0.00155 -0.00158 -0.00065 -0.00070 -0.00062 -0.00067 -0.00071 -0.00076 0.00030 0.00024 0.00018 0.00035 0.00030 0.00003 -0.00003 0.00020 0.00013 0.00011 0.00038 0.00030 0.00029 0.00030 0.00023 0.00022 3.01953 2.81252 3.02778 3.54857 2.78087 1.83439 2.31952 2.52475 1.91514 1.91152 2.86004 2.06335 2.05846 2.06785 2.06467 2.06604 2.04268 1.78893 1.83919 1.96773 1.98350 1.81779 2.14976 2.01514 2.09167 2.11329 2.07795 1.94863 1.89191 1.80968 1.95874 1.94895 1.89911 1.89933 1.93468 1.95125 1.89349 1.88296 1.90058 2.07722 2.00504 2.20093 -0.70878 -2.87117 1.51477 -0.90562 -3.11713 1.00785 0.92037 -2.22405 -3.10392 0.03484 -0.95597 2.18279 -1.42692 0.73939 2.75551 -3.13220 0.00633 -0.01573 3.12279 -3.03110 -0.95011 1.17402 1.12384 -3.07836 -0.95423 -1.01403 1.06696 -3.09209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000021 0.002374 0.000805 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.006981e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 263 A 254 A 254 402 263 40 40 609.9460765120 17 17 17 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 -0.0144006086 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.598006 0.000000 1.488383 2.632685 0.000000 1.602126 2.495609 2.574152 0.000000 2.695954 3.149175 3.919258 3.137974 0.000000 2.724299 3.783097 3.040840 3.750448 2.285638 0.000000 2.700440 1.471484 3.206509 3.903677 4.055660 4.308792 0.000000 3.415460 2.469777 4.010390 4.754870 3.795380 4.026672 1.513523 0.000000 1.877804 2.769807 2.825425 2.750302 1.227408 1.335968 3.599934 3.509593 0.000000 2.837919 2.090926 2.793279 4.151919 4.670708 4.415437 1.091872 2.175537 3.955760 0.000000 3.508604 2.027319 4.069068 4.429830 4.810783 5.344373 1.089274 2.166632 4.521378 1.773650 0.000000 4.399205 3.400684 4.790985 5.770127 4.848865 4.909810 2.134600 1.094219 4.544309 2.526769 2.477142 0.000000 3.754615 2.696049 4.663514 4.862327 3.492366 4.292446 2.159014 1.092552 3.576253 3.079713 2.525676 1.774686 0.000000 3.225317 2.809161 3.667195 4.702391 3.408091 3.154894 2.171351 1.093272 2.939896 2.511198 3.081810 1.768432 1.778389 0.000000 3.686155 4.638648 4.047025 4.599900 2.566010 1.013432 5.099156 4.577063 2.039373 5.272445 6.120399 5.399972 4.719580 3.640123 0.000000 2.201422 2.665503 3.433839 0.970717 2.906872 4.102433 4.135991 4.867536 2.920230 4.605422 4.541239 5.913385 4.756487 4.913398 4.834696 0.000000 2.777324 3.965490 2.564619 3.921332 3.180486 1.011511 4.361488 4.249537 2.050116 4.213841 5.432887 5.034454 4.739959 3.350168 1.745417 4.478298 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3708,-.7391,.1328;1.0509,-.7374,-.5967;-.3978,-1.157,1.5611;-1.2428,-1.6974,-.8096;-1.1494,1.3984,-1.314;-1.4863,1.6128,.9365;2.287,-.2689,.0496;2.4103,1.2385,-.0071;-1.0856,.9716,-.1649;2.3049,-.6464,1.074;3.0766,-.7585,-.519;3.3913,1.5274,.382;2.3262,1.5971,-1.0357;1.6487,1.7313,.603;-1.8913,2.5388,.8617;-1.2345,-1.4737,-1.7542;-1.4124,1.1808,1.8482; 1.5977674 1.2788215 1.0110981 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= 254 RedAO= T EigKep= 5.67D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -816.433263369577 -816.433263370 1 8.141352354593e+02 -3.147533269624e+03 9.070264061289e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774728045 LenY= 3774658435 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5256 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=541858930. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.59D-14 1.85D-09 XBig12= 6.91D+01 4.22D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.59D-14 1.85D-09 XBig12= 1.78D+01 9.04D-01. 51 vectors produced by pass 2 Test12= 1.59D-14 1.85D-09 XBig12= 1.71D-01 3.39D-02. 51 vectors produced by pass 3 Test12= 1.59D-14 1.85D-09 XBig12= 8.57D-04 3.64D-03. 51 vectors produced by pass 4 Test12= 1.59D-14 1.85D-09 XBig12= 2.00D-06 1.51D-04. 38 vectors produced by pass 5 Test12= 1.59D-14 1.85D-09 XBig12= 3.02D-09 5.34D-06. 12 vectors produced by pass 6 Test12= 1.59D-14 1.85D-09 XBig12= 4.08D-12 3.02D-07. 3 vectors produced by pass 7 Test12= 1.59D-14 1.85D-09 XBig12= 7.78D-15 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 308 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.582 -3.337 99.378 -1.376 -1.090 109.412 96.886 -2.769 100.696 -2.421 -2.169 127.952 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5067.800S 2023-05-29T14:48:38.000 -77.19089 -19.17087 -19.16443 -19.12402 -19.10701 -14.35802 -10.30241 -10.23559 -10.16379 -6.67408 -4.83681 -4.83574 -4.83385 -1.09909 -1.06543 -1.04715 -0.99187 -0.93397 -0.77175 -0.68234 -0.63898 -0.60706 -0.57687 -0.54286 -0.51593 -0.49076 -0.46446 -0.44815 -0.44331 -0.42839 -0.41577 -0.39912 -0.38537 -0.37249 -0.34985 -0.34764 -0.33046 -0.32328 -0.30212 -0.27716 -0.03595 -0.00381 0.01298 0.02099 0.02754 0.04368 0.05543 0.05883 0.06040 0.06417 0.07281 0.08800 0.09096 0.09848 0.10517 0.10933 0.11356 0.12285 0.12496 0.13331 0.14078 0.14450 0.15171 0.15561 0.16544 0.17458 0.18110 0.18879 0.20424 0.20856 0.23012 0.23477 0.24079 0.24661 0.25453 0.25901 0.26785 0.27053 0.27391 0.27934 0.28761 0.29532 0.29942 0.30191 0.31693 0.31933 0.33030 0.33988 0.34689 0.34785 0.36164 0.38656 0.40942 0.41431 0.43488 0.44411 0.47613 0.48365 0.51242 0.52092 0.53122 0.55854 0.57487 0.59257 0.61941 0.63920 0.65357 0.65830 0.67952 0.68416 0.70857 0.71480 0.72352 0.77504 0.78814 0.80694 0.81086 0.83789 0.85003 0.86749 0.91475 0.92717 0.97206 0.98994 1.01433 1.02934 1.05189 1.05677 1.10726 1.11324 1.12413 1.13851 1.14785 1.15266 1.16605 1.18008 1.19492 1.22576 1.23522 1.24473 1.26103 1.27678 1.33914 1.37612 1.39941 1.43549 1.46835 1.48731 1.52644 1.53453 1.56400 1.57001 1.59425 1.60856 1.61662 1.62713 1.65003 1.68976 1.70720 1.71757 1.73416 1.74379 1.76936 1.78089 1.79907 1.83901 1.87568 1.88623 1.92969 1.94429 1.97625 2.04649 2.06016 2.10274 2.12718 2.18136 2.26381 2.28314 2.32172 2.35610 2.41380 2.45242 2.48430 2.48952 2.55150 2.56614 2.57173 2.60320 2.62199 2.63854 2.69424 2.75258 2.76231 2.80934 2.82135 2.83171 2.83897 2.84678 2.85159 2.87923 2.89466 2.89916 2.90746 2.92785 2.97858 3.00454 3.04856 3.07222 3.08771 3.10036 3.11257 3.16139 3.25586 3.29520 3.32848 3.41823 3.42439 3.56601 3.58454 3.78393 3.80304 3.81371 3.83862 3.84827 3.90808 3.95711 4.22042 4.72314 4.81788 4.97697 4.99975 5.00279 5.04079 5.06541 5.07449 5.10589 5.16266 5.23781 5.43680 5.45948 5.72574 7.25321 13.95728 13.97289 14.13881 23.82124 23.84347 23.96948 35.59908 49.86434 49.87718 49.91682 49.98183 163.34906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.783373 -0.262109 -0.448595 -0.365493 -0.364985 -0.286011 -0.280136 -0.402331 -0.263949 0.199467 0.190398 0.167703 0.170795 0.172788 0.328971 0.342494 0.317618 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 P O O O O N C C C 0.783373 -0.262109 -0.448595 -0.022999 -0.364985 0.360578 0.109729 0.108955 -0.263949 -0.00000 7.01945683e-01 1.42895070e+00 2.61907618e-01 9.65816839e+01 -3.33719621e+00 9.93775107e+01 -1.37555785e+00 -1.08984105e+00 1.09412463e+02 -27.8872 -18.4621 -0.0024 -0.0011 0.0018 23.0419 37.8098 51.7221 73.7629 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3391 50.3964 73.7078 164.4511 171.4401 197.8570 283.9277 295.5715 316.4033 333.2769 408.4324 414.8048 436.8377 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -816.4332634 3.214E-9 3.278E-5 0.1270761 0.1381163 -816.2951471 -816.2942029 -816.3448828 6.3917624,-4.0878107,-2.3039517,0.0900528,-4.3241033,-10.2113949 C01 [X(C3H8N1O4P1)] -0.3953955 1.5370034 -0.2906999 2.9468461 -0.3808368 0.0604385 -0.2594948 2.54518 -0.0807446 -0.2750128 0.0553736 2.8505353 -2.1391253 0.5571765 0.0675105 0.4854585 -1.0783272 0.0129534 0.264766 0.02822 -0.8967792 -1.0242332 -0.0865644 -0.0876372 -0.1178622 -1.1497411 -0.3025125 -0.0442206 -0.3630201 -1.4540873 -0.9800942 0.2462833 -0.2758715 0.1601437 -1.2119939 0.4256149 -0.2732815 0.5633858 -1.1874665 -0.6741631 -0.2674356 -0.3049989 -0.2772725 -0.8727831 -0.5659615 -0.1119872 -0.2524671 -1.7825982 -0.7500257 -0.0817083 0.4618996 -0.1408235 -0.6914089 0.5452975 0.1889942 0.1635898 -1.3581686 1.0477043 -0.3950494 0.1218654 -0.4763556 0.764944 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98.0109626|3.677217|97.9455347|-0.5294055|1.5286739|109.4151606 -0.000098806 0.000032142 -0.000067574 0.000104534 -0.000015595 -0.000020453 0.000001242 0.000019768 0.000055485 0.000024732 -0.000042139 0.000018516 0.000022854 0.000031796 0.000023152 -0.000000811 0.000025034 -0.000018977 -0.000018469 0.000028540 0.000014083 0.000013299 -0.000062114 0.000015660 -0.000048488 -0.000046723 0.000013668 -0.000003913 -0.000014915 0.000011180 -0.000011055 -0.000011591 0.000013377 -0.000026169 0.000010247 0.000021304 0.000006148 0.000007157 0.000021258 0.000004591 0.000008376 0.000001915 0.000003632 0.000015842 -0.000043871 0.000032168 -0.000002819 -0.000017532 -0.000005488 0.000016993 -0.000041191 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1612,-.7934,-.1398;-1.1794,-.4598,.6633;.0098,-1.2558,-1.5464;.865,-1.8846,.7987;1.4664,1.1737,1.1621;1.7013,1.2333,-1.1106;-2.3246,.2422,.0624;-2.1192,1.7417,.0551;1.2419,.7318,.0393;-2.486,-.1573,-.9408;-3.1637,-.0456,.6944;-3.0381,2.2221,-.2944;-1.897,2.1086,1.06;-1.3092,2.0373,-.617;2.2986,2.0519,-1.1007;.9632,-1.6322,1.7309;1.4805,.7966,-1.9959; Gaussian 16 29-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C3H8NO4P)] 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 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1612,-.7934,-.1398;-1.1794,-.4598,.6633;.0098,-1.2558,-1.5464;.865,-1.8846,.7987;1.4664,1.1737,1.1621;1.7013,1.2333,-1.1106;-2.3245,.2422,.0624;-2.1192,1.7417,.0551;1.2419,.7318,.0393;-2.486,-.1573,-.9408;-3.1637,-.0456,.6944;-3.0381,2.2221,-.2944;-1.897,2.1086,1.06;-1.3092,2.0373,-.617;2.2986,2.0519,-1.1007;.9632,-1.6322,1.7309;1.4805,.7965,-1.9959; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/fosamine/gaussian/oc #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 fosamine 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 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 263 A 254 A 254 402 263 40 40 609.9460765120 17 17 17 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 -0.0144006086 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.598006 0.000000 1.488383 2.632685 0.000000 1.602126 2.495609 2.574152 0.000000 2.695954 3.149175 3.919258 3.137974 0.000000 2.724299 3.783097 3.040840 3.750448 2.285638 0.000000 2.700440 1.471484 3.206509 3.903677 4.055660 4.308792 0.000000 3.415460 2.469777 4.010390 4.754870 3.795380 4.026672 1.513523 0.000000 1.877804 2.769807 2.825425 2.750302 1.227408 1.335968 3.599934 3.509593 0.000000 2.837919 2.090926 2.793279 4.151919 4.670708 4.415437 1.091872 2.175537 3.955760 0.000000 3.508604 2.027319 4.069068 4.429830 4.810783 5.344373 1.089274 2.166632 4.521378 1.773650 0.000000 4.399205 3.400684 4.790985 5.770127 4.848865 4.909810 2.134600 1.094219 4.544309 2.526769 2.477142 0.000000 3.754615 2.696049 4.663514 4.862327 3.492366 4.292446 2.159014 1.092552 3.576253 3.079713 2.525676 1.774686 0.000000 3.225317 2.809161 3.667195 4.702391 3.408091 3.154894 2.171351 1.093272 2.939896 2.511198 3.081810 1.768432 1.778389 0.000000 3.686155 4.638648 4.047025 4.599900 2.566010 1.013432 5.099156 4.577063 2.039373 5.272445 6.120399 5.399972 4.719580 3.640123 0.000000 2.201422 2.665503 3.433839 0.970717 2.906872 4.102433 4.135991 4.867536 2.920230 4.605422 4.541239 5.913385 4.756487 4.913398 4.834696 0.000000 2.777324 3.965490 2.564619 3.921332 3.180486 1.011511 4.361488 4.249537 2.050116 4.213841 5.432887 5.034454 4.739959 3.350168 1.745417 4.478298 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3708,-.7391,.1328;1.0509,-.7374,-.5967;-.3978,-1.157,1.5611;-1.2428,-1.6974,-.8096;-1.1494,1.3984,-1.314;-1.4863,1.6128,.9365;2.287,-.2689,.0496;2.4103,1.2385,-.0071;-1.0856,.9716,-.1649;2.3049,-.6464,1.074;3.0766,-.7585,-.519;3.3913,1.5274,.382;2.3262,1.5971,-1.0357;1.6487,1.7313,.603;-1.8913,2.5388,.8617;-1.2345,-1.4737,-1.7542;-1.4124,1.1808,1.8482; 1.5977674 1.2788215 1.0110981 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= 254 RedAO= T EigKep= 5.67D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -816.433263369570 -816.433263370 1 8.141352416668e+02 -3.147533274739e+03 9.070264050366e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774728045 LenY= 3774658435 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. PT137.200S 2023-05-29T14:48:48.000 -77.19089 -19.17087 -19.16443 -19.12402 -19.10701 -14.35802 -10.30241 -10.23559 -10.16379 -6.67408 -4.83681 -4.83574 -4.83385 -1.09909 -1.06543 -1.04715 -0.99187 -0.93397 -0.77175 -0.68234 -0.63898 -0.60706 -0.57687 -0.54286 -0.51593 -0.49076 -0.46446 -0.44815 -0.44331 -0.42839 -0.41577 -0.39912 -0.38537 -0.37249 -0.34985 -0.34764 -0.33046 -0.32328 -0.30212 -0.27716 -0.03595 -0.00381 0.01298 0.02099 0.02754 0.04368 0.05543 0.05883 0.06040 0.06417 0.07281 0.08800 0.09096 0.09848 0.10517 0.10933 0.11356 0.12285 0.12496 0.13331 0.14078 0.14450 0.15171 0.15561 0.16544 0.17458 0.18110 0.18879 0.20424 0.20856 0.23012 0.23477 0.24079 0.24661 0.25453 0.25901 0.26785 0.27053 0.27391 0.27934 0.28761 0.29532 0.29942 0.30191 0.31693 0.31933 0.33030 0.33988 0.34689 0.34785 0.36164 0.38656 0.40942 0.41431 0.43488 0.44411 0.47613 0.48365 0.51242 0.52092 0.53122 0.55854 0.57487 0.59257 0.61941 0.63920 0.65357 0.65830 0.67952 0.68416 0.70857 0.71480 0.72352 0.77504 0.78814 0.80694 0.81086 0.83789 0.85003 0.86749 0.91475 0.92717 0.97206 0.98994 1.01433 1.02934 1.05189 1.05677 1.10726 1.11324 1.12413 1.13851 1.14785 1.15266 1.16605 1.18008 1.19492 1.22576 1.23522 1.24473 1.26103 1.27678 1.33914 1.37612 1.39941 1.43549 1.46835 1.48731 1.52644 1.53453 1.56400 1.57001 1.59425 1.60856 1.61662 1.62713 1.65003 1.68976 1.70720 1.71757 1.73416 1.74379 1.76936 1.78089 1.79907 1.83901 1.87568 1.88623 1.92969 1.94429 1.97625 2.04649 2.06016 2.10274 2.12718 2.18136 2.26381 2.28314 2.32172 2.35610 2.41380 2.45242 2.48430 2.48952 2.55150 2.56614 2.57173 2.60320 2.62199 2.63854 2.69424 2.75258 2.76231 2.80934 2.82135 2.83171 2.83897 2.84678 2.85159 2.87923 2.89466 2.89916 2.90746 2.92785 2.97858 3.00454 3.04856 3.07222 3.08771 3.10036 3.11257 3.16139 3.25586 3.29520 3.32848 3.41823 3.42439 3.56601 3.58454 3.78393 3.80304 3.81371 3.83862 3.84827 3.90808 3.95711 4.22042 4.72314 4.81788 4.97697 4.99975 5.00279 5.04079 5.06541 5.07449 5.10589 5.16266 5.23781 5.43680 5.45948 5.72574 7.25321 13.95728 13.97289 14.13881 23.82124 23.84347 23.96948 35.59908 49.86434 49.87718 49.91682 49.98183 163.34906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.783374 -0.262109 -0.448595 -0.365493 -0.364986 -0.286011 -0.280136 -0.402331 -0.263947 0.199467 0.190398 0.167703 0.170795 0.172788 0.328971 0.342494 0.317618 -0.00000 1.7842 3.6320 0.6657 4.1010 -50.9978 -62.5727 -63.8526 -3.9549 -1.9276 14.4864 8.1432 -3.4317 -4.7116 -3.9549 -1.9276 14.4864 15.2552 19.4584 -10.1953 -6.6882 8.8991 7.1062 -6.5245 -0.2478 6.0116 -17.8991 -752.6581 -550.6789 -303.7626 -23.8466 -8.0928 -50.4395 44.6866 -1.0021 59.7190 -211.1882 -177.4208 -150.3543 25.8366 -18.2518 3.1719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 APULGAR 2023-05-29T00:00:00.000 0 Wavefunction fosamine CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.4332634 RMSD=6.159e-09 Dipole=-0.3953964,1.5370021,-0.2907036 Quadrupole=6.3917629,-4.0878112,-2.3039517,0.09005,-4.3241132,-10.2114015 PG=C01 [X(C3H8N1O4P1)] 0 0.1612028127 -0.7934045345 -0.1398356874 0 -1.1794033217 -0.4597690069 0.6633362199 0 0.0098087244 -1.2558145984 -1.5464417161 0 0.8650172428 -1.8845830041 0.7986649417 0 1.4663997835 1.1737026773 1.16213137 0 1.7013011484 1.2332865086 -1.1106229886 0 -2.3245502604 0.2422152528 0.0624018443 0 -2.1192430346 1.7417314134 0.0551452844 0 1.2418623559 0.7317992479 0.0392627977 0 -2.4859888124 -0.1573457668 -0.9408293657 0 -3.1637289979 -0.0456350618 0.6944142325 0 -3.0381335388 2.2221153441 -0.2944068406 0 -1.8969562283 2.1085919125 1.0599700299 0 -1.3092197155 2.037295542 -0.6169766934 0 2.2985856946 2.0519424677 -1.1007363739 0 0.9631800667 -1.6322249414 1.7308512728 0 1.4805467412 0.7965502959 -1.9958815365 Gaussian 16 29-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C3H8NO4P)] 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 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1612,-.7934,-.1398;-1.1794,-.4598,.6633;.0098,-1.2558,-1.5464;.865,-1.8846,.7987;1.4664,1.1737,1.1621;1.7013,1.2333,-1.1106;-2.3245,.2422,.0624;-2.1192,1.7417,.0551;1.2419,.7318,.0393;-2.486,-.1573,-.9408;-3.1637,-.0456,.6944;-3.0381,2.2221,-.2944;-1.897,2.1086,1.06;-1.3092,2.0373,-.617;2.2986,2.0519,-1.1007;.9632,-1.6322,1.7309;1.4805,.7965,-1.9959; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/fosamine/gaussian/oc #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 fosamine 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 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 263 A 254 A 254 402 263 40 40 609.9460765120 17 17 17 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 -0.0144006086 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.598006 0.000000 1.488383 2.632685 0.000000 1.602126 2.495609 2.574152 0.000000 2.695954 3.149175 3.919258 3.137974 0.000000 2.724299 3.783097 3.040840 3.750448 2.285638 0.000000 2.700440 1.471484 3.206509 3.903677 4.055660 4.308792 0.000000 3.415460 2.469777 4.010390 4.754870 3.795380 4.026672 1.513523 0.000000 1.877804 2.769807 2.825425 2.750302 1.227408 1.335968 3.599934 3.509593 0.000000 2.837919 2.090926 2.793279 4.151919 4.670708 4.415437 1.091872 2.175537 3.955760 0.000000 3.508604 2.027319 4.069068 4.429830 4.810783 5.344373 1.089274 2.166632 4.521378 1.773650 0.000000 4.399205 3.400684 4.790985 5.770127 4.848865 4.909810 2.134600 1.094219 4.544309 2.526769 2.477142 0.000000 3.754615 2.696049 4.663514 4.862327 3.492366 4.292446 2.159014 1.092552 3.576253 3.079713 2.525676 1.774686 0.000000 3.225317 2.809161 3.667195 4.702391 3.408091 3.154894 2.171351 1.093272 2.939896 2.511198 3.081810 1.768432 1.778389 0.000000 3.686155 4.638648 4.047025 4.599900 2.566010 1.013432 5.099156 4.577063 2.039373 5.272445 6.120399 5.399972 4.719580 3.640123 0.000000 2.201422 2.665503 3.433839 0.970717 2.906872 4.102433 4.135991 4.867536 2.920230 4.605422 4.541239 5.913385 4.756487 4.913398 4.834696 0.000000 2.777324 3.965490 2.564619 3.921332 3.180486 1.011511 4.361488 4.249537 2.050116 4.213841 5.432887 5.034454 4.739959 3.350168 1.745417 4.478298 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3708,-.7391,.1328;1.0509,-.7374,-.5967;-.3978,-1.157,1.5611;-1.2428,-1.6974,-.8096;-1.1494,1.3984,-1.314;-1.4863,1.6128,.9365;2.287,-.2689,.0496;2.4103,1.2385,-.0071;-1.0856,.9716,-.1649;2.3049,-.6464,1.074;3.0766,-.7585,-.519;3.3913,1.5274,.382;2.3262,1.5971,-1.0357;1.6487,1.7313,.603;-1.8913,2.5388,.8617;-1.2345,-1.4737,-1.7542;-1.4124,1.1808,1.8482; 1.5977674 1.2788215 1.0110981 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= 254 RedAO= T EigKep= 5.67D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 263 263 263 263 263 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -816.433263369570 -816.433263370 1 8.141352416668e+02 -3.147533274739e+03 9.070264050366e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774728045 LenY= 3774658435 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 5.0378 246.11 0.0040 0.000 40 41 0.69901 -816.248127639 2 Singlet-A 6.5675 188.78 0.0120 0.000 39 41 0.26314 40 42 0.64692 3 Singlet-A 6.7693 183.16 0.0960 0.000 39 41 0.57509 40 42 -0.24747 40 43 0.27907 4 Singlet-A 6.8115 182.02 0.0081 0.000 38 41 0.69456 5 Singlet-A 7.0793 175.14 0.0180 0.000 37 41 0.56917 39 41 0.10715 40 43 -0.38321 6 Singlet-A 7.1681 172.97 0.1465 0.000 37 41 0.39190 39 41 -0.22410 39 42 0.10591 40 43 0.48935 40 44 0.14197 7 Singlet-A 7.2419 171.20 0.0133 0.000 39 42 0.66437 39 43 0.12663 39 44 0.12382 8 Singlet-A 7.3075 169.67 0.0595 0.000 35 41 -0.10483 36 41 0.54986 40 44 0.35987 9 Singlet-A 7.3295 169.16 0.0466 0.000 35 41 0.11101 36 41 -0.36012 40 43 -0.10670 40 44 0.52502 40 45 0.20346 10 Singlet-A 7.5962 163.22 0.0057 0.000 35 41 0.14655 40 44 -0.21669 40 45 0.62958 PT3005.200S 2023-05-29T14:51:57.000 -77.19089 -19.17087 -19.16443 -19.12402 -19.10701 -14.35802 -10.30241 -10.23559 -10.16379 -6.67408 -4.83681 -4.83574 -4.83385 -1.09909 -1.06543 -1.04715 -0.99187 -0.93397 -0.77175 -0.68234 -0.63898 -0.60706 -0.57687 -0.54286 -0.51593 -0.49076 -0.46446 -0.44815 -0.44331 -0.42839 -0.41577 -0.39912 -0.38537 -0.37249 -0.34985 -0.34764 -0.33046 -0.32328 -0.30212 -0.27716 -0.03595 -0.00381 0.01298 0.02099 0.02754 0.04368 0.05543 0.05883 0.06040 0.06417 0.07281 0.08800 0.09096 0.09848 0.10517 0.10933 0.11356 0.12285 0.12496 0.13331 0.14078 0.14450 0.15171 0.15561 0.16544 0.17458 0.18110 0.18879 0.20424 0.20856 0.23012 0.23477 0.24079 0.24661 0.25453 0.25901 0.26785 0.27053 0.27391 0.27934 0.28761 0.29532 0.29942 0.30191 0.31693 0.31933 0.33030 0.33988 0.34689 0.34785 0.36164 0.38656 0.40942 0.41431 0.43488 0.44411 0.47613 0.48365 0.51242 0.52092 0.53122 0.55854 0.57487 0.59257 0.61941 0.63920 0.65357 0.65830 0.67952 0.68416 0.70857 0.71480 0.72352 0.77504 0.78814 0.80694 0.81086 0.83789 0.85003 0.86749 0.91475 0.92717 0.97206 0.98994 1.01433 1.02934 1.05189 1.05677 1.10726 1.11324 1.12413 1.13851 1.14785 1.15266 1.16605 1.18008 1.19492 1.22576 1.23522 1.24473 1.26103 1.27678 1.33914 1.37612 1.39941 1.43549 1.46835 1.48731 1.52644 1.53453 1.56400 1.57001 1.59425 1.60856 1.61662 1.62713 1.65003 1.68976 1.70720 1.71757 1.73416 1.74379 1.76936 1.78089 1.79907 1.83901 1.87568 1.88623 1.92969 1.94429 1.97625 2.04649 2.06016 2.10274 2.12718 2.18136 2.26381 2.28314 2.32172 2.35610 2.41380 2.45242 2.48430 2.48952 2.55150 2.56614 2.57173 2.60320 2.62199 2.63854 2.69424 2.75258 2.76231 2.80934 2.82135 2.83171 2.83897 2.84678 2.85159 2.87923 2.89466 2.89916 2.90746 2.92785 2.97858 3.00454 3.04856 3.07222 3.08771 3.10036 3.11257 3.16139 3.25586 3.29520 3.32848 3.41823 3.42439 3.56601 3.58454 3.78393 3.80304 3.81371 3.83862 3.84827 3.90808 3.95711 4.22042 4.72314 4.81788 4.97697 4.99975 5.00279 5.04079 5.06541 5.07449 5.10589 5.16266 5.23781 5.43680 5.45948 5.72574 7.25321 13.95728 13.97289 14.13881 23.82124 23.84347 23.96948 35.59908 49.86434 49.87718 49.91682 49.98183 163.34906 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 0.783374 -0.262109 -0.448595 -0.365493 -0.364986 -0.286011 -0.280136 -0.402331 -0.263947 0.199467 0.190398 0.167703 0.170795 0.172788 0.328971 0.342494 0.317618 0.00000 1.7842 3.6320 0.6657 4.1010 -50.9978 -62.5727 -63.8526 -3.9549 -1.9276 14.4864 8.1432 -3.4317 -4.7116 -3.9549 -1.9276 14.4864 15.2552 19.4584 -10.1953 -6.6882 8.8991 7.1062 -6.5245 -0.2478 6.0116 -17.8991 -752.6581 -550.6789 -303.7626 -23.8466 -8.0928 -50.4395 44.6866 -1.0021 59.7190 -211.1882 -177.4208 -150.3543 25.8366 -18.2518 3.1719 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 APULGAR 2023-05-29T00:00:00.000 0 Electronic spectrum fosamine CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.4332634 RMSD=6.159e-09 PG=C01 [X(C3H8N1O4P1)] 0 0.1612028127 -0.7934045345 -0.1398356874 0 -1.1794033217 -0.4597690069 0.6633362199 0 0.0098087244 -1.2558145984 -1.5464417161 0 0.8650172428 -1.8845830041 0.7986649417 0 1.4663997835 1.1737026773 1.16213137 0 1.7013011484 1.2332865086 -1.1106229886 0 -2.3245502604 0.2422152528 0.0624018443 0 -2.1192430346 1.7417314134 0.0551452844 0 1.2418623559 0.7317992479 0.0392627977 0 -2.4859888124 -0.1573457668 -0.9408293657 0 -3.1637289979 -0.0456350618 0.6944142325 0 -3.0381335388 2.2221153441 -0.2944068406 0 -1.8969562283 2.1085919125 1.0599700299 0 -1.3092197155 2.037295542 -0.6169766934 0 2.2985856946 2.0519424677 -1.1007363739 0 0.9631800667 -1.6322249414 1.7308512728 0 1.4805467412 0.7965502959 -1.9958815365 Gaussian 16 29-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(C3H8NO4P)] 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 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:.1612,-.7934,-.1398;-1.1794,-.4598,.6633;.0098,-1.2558,-1.5464;.865,-1.8846,.7987;1.4664,1.1737,1.1621;1.7013,1.2333,-1.1106;-2.3245,.2422,.0624;-2.1192,1.7417,.0551;1.2419,.7318,.0393;-2.486,-.1573,-.9408;-3.1637,-.0456,.6944;-3.0381,2.2221,-.2944;-1.897,2.1086,1.06;-1.3092,2.0373,-.617;2.2986,2.0519,-1.1007;.9632,-1.6322,1.7309;1.4805,.7965,-1.9959; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/fosamine/gaussian/oc #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 fosamine 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 31 16 16 16 16 14 12 12 12 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 485 A 431 A 431 624 485 40 40 609.9460765120 17 17 17 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 -0.0144006086 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.598006 0.000000 1.488383 2.632685 0.000000 1.602126 2.495609 2.574152 0.000000 2.695954 3.149175 3.919258 3.137974 0.000000 2.724299 3.783097 3.040840 3.750448 2.285638 0.000000 2.700440 1.471484 3.206509 3.903677 4.055660 4.308792 0.000000 3.415460 2.469777 4.010390 4.754870 3.795380 4.026672 1.513523 0.000000 1.877804 2.769807 2.825425 2.750302 1.227408 1.335968 3.599934 3.509593 0.000000 2.837919 2.090926 2.793279 4.151919 4.670708 4.415437 1.091872 2.175537 3.955760 0.000000 3.508604 2.027319 4.069068 4.429830 4.810783 5.344373 1.089274 2.166632 4.521378 1.773650 0.000000 4.399205 3.400684 4.790985 5.770127 4.848865 4.909810 2.134600 1.094219 4.544309 2.526769 2.477142 0.000000 3.754615 2.696049 4.663514 4.862327 3.492366 4.292446 2.159014 1.092552 3.576253 3.079713 2.525676 1.774686 0.000000 3.225317 2.809161 3.667195 4.702391 3.408091 3.154894 2.171351 1.093272 2.939896 2.511198 3.081810 1.768432 1.778389 0.000000 3.686155 4.638648 4.047025 4.599900 2.566010 1.013432 5.099156 4.577063 2.039373 5.272445 6.120399 5.399972 4.719580 3.640123 0.000000 2.201422 2.665503 3.433839 0.970717 2.906872 4.102433 4.135991 4.867536 2.920230 4.605422 4.541239 5.913385 4.756487 4.913398 4.834696 0.000000 2.777324 3.965490 2.564619 3.921332 3.180486 1.011511 4.361488 4.249537 2.050116 4.213841 5.432887 5.034454 4.739959 3.350168 1.745417 4.478298 0.000000 C3H8NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 145.01016099999998 AuxInfo=1/0/N:7;8;9;6;2;3;4;5;1;10;11;12;13;14;15;16;17/rA:17nP0O0O0O0O0N0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3708,-.7391,.1328;1.0509,-.7374,-.5967;-.3978,-1.157,1.5611;-1.2428,-1.6974,-.8096;-1.1494,1.3984,-1.314;-1.4863,1.6128,.9365;2.287,-.2689,.0496;2.4103,1.2385,-.0071;-1.0856,.9716,-.1649;2.3049,-.6464,1.074;3.0766,-.7585,-.519;3.3913,1.5274,.382;2.3262,1.5971,-1.0357;1.6487,1.7313,.603;-1.8913,2.5388,.8617;-1.2345,-1.4737,-1.7542;-1.4124,1.1808,1.8482; 1.5977674 1.2788215 1.0110981 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= 431 RedAO= T EigKep= 3.83D-05 NBF= 431 NBsUse= 431 1.00D-06 EigRej= -1.00D+00 NBFU= 431 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= 485 485 485 485 485 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -816.435977267178 -816.497265843658 -0.061288576480 -816.496832265854 0.000433577804 -816.498490296367 -0.001658030514 -816.498561863872 -0.000071567505 -816.498567137443 -0.000005273570 -816.498568400794 -0.000001263352 -816.498568443014 -0.000000042220 -816.498568459164 -0.000000016150 -816.498568459673 -0.000000000509 -816.498568459696 -0.000000000023 -816.498568460 11 8.139146538500e+02 -3.147897589131e+03 9.075460021555e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774390837 LenY= 3774155127 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. PT2695.400S 2023-05-29T14:54:46.000 -77.17442 -19.16933 -19.16326 -19.12149 -19.10386 -14.35545 -10.29738 -10.23323 -10.16210 -6.65380 -4.81693 -4.81560 -4.81410 -1.09150 -1.06003 -1.04181 -0.98327 -0.93038 -0.76904 -0.67731 -0.63576 -0.60242 -0.57275 -0.53936 -0.51212 -0.48866 -0.46158 -0.44610 -0.43986 -0.42655 -0.41463 -0.39752 -0.38454 -0.37151 -0.34821 -0.34558 -0.32946 -0.32244 -0.30076 -0.27541 -0.03496 -0.00403 0.01281 0.02024 0.02608 0.04312 0.05415 0.05726 0.05766 0.06155 0.07241 0.08695 0.08896 0.09651 0.10315 0.10897 0.11124 0.12256 0.12329 0.13138 0.13821 0.14324 0.15040 0.15325 0.16209 0.17082 0.17486 0.18242 0.19681 0.20258 0.22110 0.22532 0.22771 0.23520 0.24125 0.24614 0.25582 0.25797 0.25934 0.26429 0.27591 0.27999 0.28535 0.29148 0.30028 0.31101 0.31181 0.31938 0.32917 0.33320 0.33876 0.34278 0.35365 0.36767 0.37781 0.38640 0.39865 0.40620 0.42294 0.43248 0.44647 0.46917 0.48098 0.49001 0.49571 0.50668 0.51153 0.52270 0.53811 0.54500 0.56035 0.56837 0.58780 0.59123 0.59412 0.60207 0.61284 0.62648 0.64314 0.65185 0.66647 0.67595 0.68182 0.68487 0.69183 0.70218 0.71444 0.72676 0.74760 0.75223 0.76193 0.78168 0.79161 0.80668 0.82507 0.83161 0.83911 0.86350 0.87413 0.88341 0.89434 0.90346 0.91818 0.92374 0.94400 0.95398 0.96315 0.98322 0.98504 0.99665 1.00781 1.01720 1.02562 1.04382 1.05888 1.06162 1.06887 1.09092 1.09462 1.12218 1.12876 1.13688 1.13873 1.14211 1.15203 1.16663 1.16766 1.18823 1.20084 1.20546 1.21704 1.22409 1.24022 1.24382 1.25343 1.26111 1.27513 1.29223 1.29960 1.31471 1.33904 1.35067 1.35607 1.37272 1.38700 1.39365 1.40884 1.42023 1.43348 1.43864 1.45403 1.46177 1.47498 1.49197 1.51148 1.53042 1.53549 1.54672 1.58338 1.59462 1.62422 1.64548 1.68365 1.70930 1.71873 1.76218 1.76668 1.77442 1.79159 1.79998 1.82672 1.84471 1.86450 1.88351 1.91336 1.92558 1.96128 1.98582 2.01681 2.03655 2.06290 2.07878 2.09848 2.12968 2.18182 2.19461 2.21676 2.22276 2.24419 2.24782 2.27181 2.30412 2.31906 2.33878 2.35319 2.43079 2.44868 2.46402 2.58391 2.67342 2.69427 2.73503 2.76419 2.78787 2.86109 2.86791 2.89534 2.90708 2.93496 2.95872 3.01121 3.02013 3.04366 3.06131 3.07352 3.10438 3.13892 3.14573 3.18591 3.19155 3.21942 3.22369 3.23960 3.24888 3.25337 3.28727 3.30563 3.33500 3.37818 3.39504 3.41759 3.47453 3.50766 3.51109 3.53024 3.53308 3.55748 3.56320 3.57344 3.59088 3.60315 3.62294 3.62926 3.66134 3.67073 3.67997 3.70427 3.70541 3.73411 3.79836 3.80732 3.84764 3.85164 3.93777 3.94615 3.97231 4.00607 4.01345 4.05699 4.07779 4.09968 4.10860 4.14729 4.17689 4.22310 4.24817 4.26763 4.28467 4.31336 4.33721 4.34417 4.38282 4.38655 4.42462 4.50261 4.51105 4.53123 4.56929 4.60379 4.61876 4.63824 4.65095 4.66657 4.68027 4.69756 4.72364 4.75096 4.78282 4.80472 5.00647 5.04308 5.05541 5.07054 5.08705 5.09243 5.10842 5.13762 5.15446 5.17359 5.17805 5.21964 5.23316 5.26111 5.30978 5.32359 5.33665 5.36763 5.39705 5.41078 5.43382 5.46083 5.47346 5.49659 5.52401 5.53083 5.56279 5.57542 5.59789 5.66014 5.68047 5.70670 5.72561 5.74184 5.75129 5.76095 5.81365 5.85443 5.91237 5.94038 6.10869 6.22207 6.26934 6.27741 6.34521 6.40690 6.63507 6.87066 7.02116 7.19278 7.20404 7.21361 7.29386 7.40154 7.45920 7.49049 7.71570 7.82828 7.87801 7.97092 7.99981 8.21991 8.23363 8.35842 8.36151 10.20679 10.49404 10.70587 10.97498 11.20261 14.17002 14.19358 14.26202 14.33836 14.35817 14.36751 14.37827 14.38953 14.39148 14.40724 14.41518 14.44064 14.49097 14.50306 14.52523 14.65410 14.67731 14.78027 14.79057 14.85862 14.90761 15.05095 15.11796 24.22742 24.49628 25.08819 36.11750 50.03005 50.11112 50.15353 50.40069 164.41067 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O N C C C H H H H H H H H 1.152918 -0.633024 -0.608295 -0.502663 -0.755412 -0.683513 0.047846 -0.442448 0.754534 0.181191 0.163420 0.168126 0.165179 0.184871 0.234751 0.311839 0.260678 -0.00000 1.7380 3.3530 0.5887 3.8222 -50.7329 -61.7952 -63.2041 -3.6499 -2.0862 14.4159 7.8445 -3.2178 -4.6267 -3.6499 -2.0862 14.4159 13.9661 17.2732 -9.8580 -7.3066 7.7865 6.5919 -6.4444 -0.9205 5.7854 -17.7390 -753.2065 -546.3671 -301.0998 -22.7507 -8.4609 -47.8592 44.8777 -1.4280 58.2954 -209.7389 -177.1611 -149.1867 26.0579 -17.9723 3.2003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 APULGAR 2023-05-29T00:00:00.000 0 Single Point fosamine CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-816.4985685 RMSD=4.182e-09 Dipole=-0.3992489,1.4269833,-0.256314 Quadrupole=6.0808496,-3.8458728,-2.2349768,-0.033987,-4.4006782,-10.13309 PG=C01 [X(C3H8N1O4P1)] 0 0.1612028127 -0.7934045345 -0.1398356874 0 -1.1794033217 -0.4597690069 0.6633362199 0 0.0098087244 -1.2558145984 -1.5464417161 0 0.8650172428 -1.8845830041 0.7986649417 0 1.4663997835 1.1737026773 1.16213137 0 1.7013011484 1.2332865086 -1.1106229886 0 -2.3245502604 0.2422152528 0.0624018443 0 -2.1192430346 1.7417314134 0.0551452844 0 1.2418623559 0.7317992479 0.0392627977 0 -2.4859888124 -0.1573457668 -0.9408293657 0 -3.1637289979 -0.0456350618 0.6944142325 0 -3.0381335388 2.2221153441 -0.2944068406 0 -1.8969562283 2.1085919125 1.0599700299 0 -1.3092197155 2.037295542 -0.6169766934 0 2.2985856946 2.0519424677 -1.1007363739 0 0.9631800667 -1.6322249414 1.7308512728 0 1.4805467412 0.7965502959 -1.9958815365