Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Phosphamidon_E CONF126 octanol EM64L-G16RevC.01 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 79 79 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C10H19ClNO5P)] C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 280.53746099999984 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1095,-2.1429,1.198;2.2267,-.2738,-.8915;.613,-.3129,-.9481;-.4699,.7547,1.9043;2.5207,1.2677,-1.0763;2.4701,-.6661,.6302;2.9413,-1.0818,-1.8937;-2.0651,1.1892,.3582;-2.2422,2.556,.8322;-2.9379,.7573,-.7252;-1.171,.4009,.9653;-3.2145,2.6475,1.9957;-2.4505,1.1904,-2.0957;-1.0491,-1.0047,.4492;-.1315,-1.3605,-.4426;.1452,-2.7121,-.9901;1.9588,2.2908,-.2467;3.7503,-1.1606,1.0474;-1.274,2.9735,1.1072;-2.607,3.1486,-.0073;-3.0586,-.3238,-.6997;-3.9298,1.1707,-.5308;-3.3523,3.6893,2.2875;-4.1934,2.246,1.729;-2.8487,2.1027,2.866;-2.3008,2.2695,-2.1505;-1.5116,.7038,-2.3581;-3.1886,.9227,-2.8525;-.6466,-3.4132,-.7397;.2308,-2.6693,-2.0764;1.0801,-3.1194,-.5983;2.5369,3.1929,-.4329;2.0288,2.0421,.8118;.9188,2.4757,-.5148;4.5339,-.4201,.8843;4.0055,-2.0819,.5244;3.6721,-1.3653,2.112; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5997613/Gau-1684924.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5997613/" chk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_E/gaussian/octanol/CON #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 Phosphamidon_E CONF126 octanol 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 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7266 1.6152 1.5801 1.5902 1.4723 1.381 1.2241 1.432 1.4343 1.4575 1.4567 1.3376 1.519 1.0896 1.0904 1.5177 1.0882 1.0921 1.5023 1.0906 1.0911 1.0899 1.0909 1.0895 1.0905 1.3281 1.4843 1.0868 1.0905 1.0925 1.0874 1.0895 1.0899 1.0903 1.0897 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 101.8527 100.3972 116.5981 108.9098 111.438 116.2122 122.9652 123.8003 119.9973 116.5583 119.0953 124.2828 112.5459 109.4707 107.4509 110.633 110.0548 106.4557 113.2401 110.1002 107.434 109.8917 110.1473 105.7316 124.1046 119.1684 116.7249 110.0787 111.3961 111.5083 107.664 107.8423 108.2011 111.8222 111.5179 109.8371 108.1485 107.5002 107.8485 114.7058 122.6099 122.5126 114.5168 117.0816 128.3492 111.5072 110.2657 111.5121 108.1839 107.475 107.7412 106.5535 111.9954 110.6773 108.7575 108.9282 109.8174 111.3347 111.1578 106.5945 109.5189 109.0293 109.1238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 -159.9504 -47.9152 78.533 54.8118 -50.6632 179.8342 160.5706 -92.9545 33.8642 124.6905 -57.7197 165.0756 46.2684 -76.6376 61.6949 -60.7028 -179.512 92.2613 -144.2716 -29.0519 -84.9638 38.5033 153.723 82.2215 -154.3116 -39.6324 -100.7133 22.7536 137.4329 -0.5174 178.9598 -177.5132 1.964 -177.3793 -58.0253 62.9714 59.8033 179.1574 -59.8459 -57.5633 61.7907 -177.2125 -55.3674 65.8666 -174.6296 -178.9489 -57.7149 61.7889 64.9551 -173.8109 -54.307 90.4282 -84.9207 -89.076 95.575 179.1607 1.8973 -5.8563 176.8803 -164.8348 -44.6326 75.0162 12.3686 132.5709 -107.7803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 544 A 526 A 831 544 1859.0681655546 37 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= 526 RedAO= T EigKep= 1.51D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Berny optimization. local minimum Step number 19 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00281 0.00331 0.00373 0.00517 0.00909 0.01047 0.01056 0.01234 0.01428 0.01802 0.02037 0.02242 0.02681 0.02923 0.03612 0.04120 0.04474 0.04717 0.05444 0.05545 0.05568 0.05649 0.05759 0.05768 0.07134 0.07347 0.07658 0.09647 0.09812 0.10219 0.10286 0.10712 0.10818 0.12793 0.12966 0.13290 0.14070 0.14158 0.15422 0.15806 0.15948 0.15976 0.15999 0.16001 0.16001 0.16012 0.16015 0.16054 0.16065 0.16100 0.16205 0.16440 0.16786 0.19559 0.21198 0.21977 0.22655 0.23526 0.24296 0.24452 0.24903 0.24952 0.25152 0.25580 0.26083 0.27071 0.30515 0.30942 0.31506 0.32647 0.34080 0.34423 0.34547 0.34587 0.34622 0.34682 0.34724 0.34740 0.34749 0.34763 0.34807 0.34820 0.34848 0.34859 0.34903 0.34985 0.35143 0.35175 0.35241 0.35467 0.36790 0.37112 0.38249 0.40281 0.42959 0.46070 0.46792 0.50962 0.52457 0.55395 0.61220 0.66072 0.85848 0.92799 -2.14109691e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.31835 3.05302 3.00583 3.01345 2.80051 2.64940 2.33777 2.75768 2.75039 2.78259 2.78206 2.54067 2.88580 2.06049 2.06199 2.88565 2.05828 2.06629 2.85570 2.06722 2.06681 2.06459 2.06602 2.06146 2.06750 2.51838 2.80865 2.05716 2.06682 2.06987 2.05629 2.06033 2.05850 2.06335 2.06159 2.05622 1.77132 1.76057 2.03895 1.89860 1.94353 2.02602 2.20024 2.12448 2.11467 2.04321 2.06917 2.16929 1.95691 1.89054 1.87387 1.93022 1.93105 1.87847 1.97516 1.90209 1.86658 1.92336 1.92837 1.86417 2.16062 2.07302 2.04949 1.91923 1.93794 1.93220 1.88740 1.89094 1.89487 1.94596 1.93584 1.91032 1.89581 1.88099 1.89337 1.98986 2.13048 2.15989 1.99585 2.02088 2.26530 1.94760 1.90951 1.92566 1.90788 1.89273 1.87908 1.84258 1.92619 1.90848 1.92474 1.92692 1.93294 1.92380 1.92126 1.84234 1.92899 1.92072 1.92502 -2.73658 -0.78290 1.42991 0.91475 -0.93198 3.09680 2.93463 -1.49443 0.71329 2.05020 -1.13798 2.94895 0.86925 -1.26114 1.07046 -1.06186 -3.13918 1.59590 -2.55251 -0.52858 -1.48905 0.64574 2.66966 1.40785 -2.72888 -0.71966 -1.79398 0.35248 2.36170 0.00075 3.13116 -3.07978 0.05063 -3.12156 -1.03339 1.07271 1.04958 3.13775 -1.03934 -1.03015 1.05801 -3.11908 -1.01320 1.10199 -3.09268 3.13534 -1.03265 1.05586 1.07931 -3.08869 -1.00017 1.43982 -1.62061 -1.69117 1.53159 3.08404 -0.00295 -0.14505 3.05114 -2.96911 -0.85553 1.20866 0.11724 2.23082 -1.98818 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -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 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0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00001 -0.00001 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 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00005 0.00003 0.00016 0.00016 0.00018 -0.00016 -0.00012 0.00015 0.00014 0.00015 0.00024 0.00025 0.00024 -0.00004 -0.00006 -0.00005 0.00008 0.00007 0.00008 -0.00000 -0.00001 -0.00001 -0.00014 -0.00015 -0.00014 -0.00005 0.00003 0.00009 0.00017 0.00007 0.00007 0.00007 0.00009 0.00008 0.00009 0.00008 0.00007 0.00007 0.00027 0.00025 0.00027 0.00029 0.00027 0.00030 0.00027 0.00026 0.00028 -0.00009 -0.00007 -0.00017 -0.00014 -0.00001 -0.00006 -0.00004 -0.00009 0.00010 0.00010 0.00010 0.00014 0.00015 0.00015 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00000 0.00000 0.00000 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0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00004 0.00004 0.00006 0.00006 0.00003 0.00019 0.00018 0.00021 -0.00017 -0.00012 0.00015 0.00016 0.00015 0.00037 0.00038 0.00037 0.00000 0.00002 0.00003 0.00007 0.00008 0.00009 -0.00001 -0.00002 -0.00002 -0.00008 -0.00009 -0.00008 -0.00004 -0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00001 0.00001 0.00026 0.00024 0.00026 0.00027 0.00025 0.00027 0.00025 0.00023 0.00025 -0.00010 -0.00010 -0.00010 -0.00010 0.00000 -0.00006 0.00000 -0.00006 0.00018 0.00020 0.00019 0.00024 0.00026 0.00025 3.31838 3.05307 3.00580 3.01343 2.80051 2.64939 2.33778 2.75768 2.75039 2.78260 2.78207 2.54066 2.88580 2.06049 2.06199 2.88565 2.05827 2.06628 2.85569 2.06722 2.06681 2.06458 2.06602 2.06147 2.06749 2.51838 2.80865 2.05716 2.06682 2.06987 2.05628 2.06033 2.05850 2.06335 2.06159 2.05622 1.77131 1.76057 2.03893 1.89861 1.94354 2.02603 2.20018 2.12449 2.11466 2.04320 2.06918 2.16929 1.95691 1.89054 1.87386 1.93023 1.93104 1.87848 1.97514 1.90209 1.86658 1.92335 1.92839 1.86418 2.16062 2.07300 2.04951 1.91923 1.93794 1.93220 1.88740 1.89094 1.89487 1.94596 1.93583 1.91034 1.89580 1.88099 1.89338 1.98984 2.13047 2.15993 1.99586 2.02087 2.26530 1.94761 1.90952 1.92564 1.90788 1.89273 1.87908 1.84258 1.92618 1.90849 1.92474 1.92691 1.93294 1.92377 1.92126 1.84234 1.92899 1.92074 1.92503 -2.73655 -0.78286 1.42995 0.91481 -0.93192 3.09683 2.93481 -1.49425 0.71350 2.05003 -1.13810 2.94910 0.86940 -1.26099 1.07083 -1.06148 -3.13881 1.59590 -2.55249 -0.52855 -1.48898 0.64582 2.66975 1.40784 -2.72891 -0.71968 -1.79406 0.35239 2.36162 0.00071 3.13112 -3.07975 0.05066 -3.12152 -1.03335 1.07274 1.04961 3.13778 -1.03931 -1.03014 1.05803 -3.11906 -1.01294 1.10223 -3.09242 3.13561 -1.03241 1.05613 1.07956 -3.08845 -0.99992 1.43972 -1.62071 -1.69127 1.53148 3.08404 -0.00301 -0.14505 3.05108 -2.96893 -0.85534 1.20885 0.11748 2.23107 -1.98792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001043 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.584328e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.756 1.6156 1.5906 1.5947 1.482 1.402 1.2371 1.4593 1.4554 1.4725 1.4722 1.3445 1.5271 1.0904 1.0912 1.527 1.0892 1.0934 1.5112 1.0939 1.0937 1.0925 1.0933 1.0909 1.0941 1.3327 1.4863 1.0886 1.0937 1.0953 1.0881 1.0903 1.0893 1.0919 1.0909 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 101.4894 100.8734 116.8231 108.7817 111.3559 116.0824 126.0644 121.7237 121.1615 117.0672 118.5547 124.291 112.1226 108.3198 107.3649 110.5936 110.6411 107.6284 113.1681 108.9817 106.9474 110.2002 110.4875 106.8092 123.7944 118.7752 117.4274 109.9636 111.0358 110.7066 108.14 108.3429 108.568 111.4954 110.9153 109.4536 108.6216 107.773 108.4821 114.0104 122.0676 123.7528 114.3537 115.7879 129.7921 111.5894 109.4066 110.3323 109.3132 108.4454 107.6635 105.5718 110.3625 109.3481 110.2794 110.4042 110.7495 110.2258 110.0799 105.5582 110.5228 110.0493 110.2957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 -156.7944 -44.8568 81.9278 52.4115 -53.3984 177.4334 168.1417 -85.6244 40.8685 117.4676 -65.2015 168.9621 49.8041 -72.2583 61.333 -60.8404 -179.8618 91.4381 -146.2478 -30.2853 -85.316 36.998 152.9605 80.6637 -156.3534 -41.2334 -102.7874 20.1956 135.3156 0.0427 179.4021 -176.4586 2.9008 -178.8521 -59.2089 61.4615 60.1365 179.7796 -59.55 -59.0235 60.6197 -178.7099 -58.0522 63.1394 -177.1974 179.6419 -59.1666 60.4966 61.8398 -176.9687 -57.3054 82.4957 -92.8539 -96.8969 87.7534 176.7027 -0.1691 -8.311 174.8172 -170.1174 -49.0185 69.251 6.7176 127.8164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0441332405 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1095,-2.1429,1.198;2.2267,-.2738,-.8915;.613,-.3129,-.9481;-.4699,.7547,1.9043;2.5207,1.2677,-1.0763;2.4701,-.6661,.6302;2.9413,-1.0818,-1.8937;-2.0651,1.1892,.3582;-2.2422,2.556,.8322;-2.9379,.7573,-.7252;-1.1711,.4009,.9653;-3.2145,2.6475,1.9958;-2.4505,1.1904,-2.0957;-1.0491,-1.0047,.4492;-.1315,-1.3605,-.4426;.1452,-2.7121,-.9902;1.9588,2.2908,-.2467;3.7503,-1.1606,1.0474;-1.274,2.9735,1.1072;-2.607,3.1486,-.0073;-3.0586,-.3238,-.6997;-3.9298,1.1707,-.5308;-3.3523,3.6893,2.2875;-4.1934,2.246,1.729;-2.8487,2.1027,2.866;-2.3008,2.2695,-2.1505;-1.5116,.7038,-2.3581;-3.1886,.9228,-2.8525;-.6466,-3.4132,-.7397;.2308,-2.6693,-2.0764;1.0801,-3.1194,-.5983;2.5369,3.1929,-.4329;2.0288,2.0422,.8118;.9188,2.4757,-.5148;4.5338,-.4201,.8843;4.0055,-2.0819,.5244;3.6721,-1.3653,2.1119; 0.000000 5.163617 0.000000 3.920062 1.615201 0.000000 3.403460 4.018257 3.232472 0.000000 6.184125 1.580092 2.480722 4.253310 0.000000 4.845278 1.590225 2.462678 3.505115 2.579561 0.000000 6.016230 1.472301 2.627927 5.425257 2.522878 2.600916 0.000000 3.436666 4.703387 3.336903 2.263649 4.805511 4.907596 5.940674 0.000000 4.715051 5.563376 4.421873 2.745104 5.290350 5.712244 6.894411 1.457480 0.000000 3.577194 5.269148 3.715335 3.606287 5.493579 5.754104 6.269895 1.456694 2.478854 0.000000 2.721435 3.930416 2.711766 1.224150 4.306768 3.809104 5.223359 1.337641 2.410302 2.471107 0.000000 4.980536 6.817430 5.663931 3.335273 6.650822 6.720111 8.180976 2.475756 1.519007 3.324567 3.206936 0.000000 4.698469 5.046799 3.600243 4.484742 5.075209 5.923646 5.854411 2.483953 3.237461 1.517685 3.410266 4.409862 0.000000 1.726561 3.614208 2.278897 2.355448 4.498171 3.540078 4.627922 2.419435 3.774761 2.837470 1.502317 4.518754 3.641220 0.000000 2.686373 2.635056 1.381004 3.177551 3.787179 2.898526 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3.018350 2.179579 3.869949 4.258089 1.093291 4.452095 4.584845 5.728504 3.902945 7.284086 3.552835 2.333282 3.076767 2.537346 4.784555 4.270492 5.043230 0.000000 4.801096 3.741465 2.484599 4.414467 3.671861 4.811616 4.540182 2.802194 3.736610 2.170519 3.373002 5.046060 1.090880 3.384860 3.118459 4.077730 3.628261 6.199537 4.124402 3.521859 2.504256 3.075412 5.806802 5.104835 5.540548 1.773971 0.000000 5.402535 5.502709 4.150331 5.523497 5.393909 6.514056 6.222858 3.433540 4.183185 2.154437 4.376576 5.178332 1.094072 4.419187 4.434572 5.237503 5.179638 7.929428 4.906621 3.711312 2.492389 2.478580 5.896334 4.885222 5.853072 1.767063 1.773052 0.000000 2.769427 4.352245 3.371900 4.948932 5.729430 4.471088 4.597398 5.023231 6.463430 4.891272 4.247129 7.204732 5.316525 2.742362 2.141200 1.088605 6.259868 5.514874 6.713745 6.999510 4.034900 5.767237 8.256397 7.230739 6.961639 6.288062 4.723589 5.622938 0.000000 4.044954 3.513943 2.645631 5.377932 4.787425 4.243450 3.437869 5.073112 6.466899 4.756431 4.557009 7.506626 4.645135 3.272925 2.117892 1.093714 5.576298 5.329218 6.670502 6.773219 4.097192 5.745041 8.491516 7.574070 7.487303 5.564117 3.817488 4.878855 1.780120 0.000000 3.908727 3.125802 2.804335 4.934335 4.678031 3.227903 3.097270 5.403128 6.716161 5.547422 4.486454 7.683098 5.691133 3.217652 2.130745 1.095330 5.495765 4.053803 6.699272 7.241828 4.952993 6.568765 8.645650 7.934260 7.444245 6.499203 4.848693 6.174652 1.771821 1.767188 0.000000 7.129171 3.522757 3.983796 4.532648 2.041115 4.029352 4.571935 4.526044 4.337207 5.298553 4.605789 5.730348 4.773574 5.431089 5.219666 6.399201 1.088139 4.722557 3.603614 4.280664 5.998852 6.017725 5.938761 6.504852 6.067197 4.293374 4.318742 5.737740 7.315031 6.530563 6.497679 0.000000 5.779311 2.871611 3.226354 2.966668 2.103688 2.739733 4.238283 3.690318 3.710127 4.789563 3.326779 4.957310 4.752932 4.184390 4.163918 5.428345 1.090279 3.558433 2.872514 4.107181 5.316437 5.580115 5.339571 5.807896 4.997482 4.571714 4.287187 5.820012 6.235507 5.837104 5.466188 1.787498 0.000000 5.571997 3.016093 2.722229 3.368186 2.090328 3.642979 4.284629 2.846442 2.985451 3.529358 3.075395 4.486449 3.127797 3.887181 3.818625 5.129400 1.089311 4.796059 2.570685 2.992676 4.211916 4.316309 4.947699 5.106059 4.862021 2.841386 2.731345 4.164106 5.943054 5.274999 5.470382 1.788057 1.793554 0.000000 6.938923 2.938668 4.334323 5.007600 3.197081 2.099838 3.390331 6.389970 6.823301 7.346334 5.505061 7.940953 7.268953 5.585926 5.032517 5.577901 3.788652 1.091877 6.055808 7.340671 7.484898 8.317282 8.434155 8.754378 7.696275 7.377297 6.452933 8.207478 6.434791 6.061685 4.962056 4.227831 3.340398 4.703839 0.000000 6.435076 2.932444 4.192838 5.404947 3.944972 2.097322 2.884386 6.751009 7.513125 7.518247 5.710885 8.591626 7.505655 5.312775 4.540556 4.620625 4.840376 1.090946 6.937073 8.089478 7.398284 8.555290 9.259940 9.265686 8.270115 7.858996 6.597283 8.324489 5.396604 5.136143 3.760280 5.505853 4.497573 5.533506 1.793758 0.000000 6.006883 3.526905 4.480639 4.424387 4.270350 2.037602 4.139807 6.224080 6.785125 7.269652 5.079168 7.657905 7.538996 5.008115 4.678030 5.143478 4.635072 1.088105 6.101404 7.518597 7.237578 8.203623 8.248839 8.434261 7.188775 7.811484 6.808937 8.479105 5.765188 5.897074 4.470837 5.321479 3.921710 5.330946 1.786276 1.788195 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6126,2.8573,-.5936;2.3411,-.4235,.3567;.9274,.1791,.8553;-1.0756,-.1976,-1.8715;2.0882,-1.987,.5027;2.3028,-.0395,-1.1906;3.5492,-.0001,1.1033;-2.1543,-.5745,.0989;-2.7664,-1.8087,-.4211;-2.5381,-.1574,1.4576;-1.3421,.1296,-.7086;-4.0571,-1.5313,-1.1886;-1.7836,-.9086,2.5523;-.7387,1.3991,-.1537;.4057,1.4386,.5281;1.168,2.6072,1.0402;.9268,-2.6358,-.0971;3.49,-.1543,-2.0247;-2.0391,-2.3084,-1.0616;-2.9588,-2.4612,.432;-2.3767,.9151,1.5578;-3.6145,-.3253,1.5505;-4.4916,-2.4714,-1.5408;-4.7935,-1.0334,-.5514;-3.8618,-.8966,-2.0562;-1.9363,-1.9885,2.4753;-.7136,-.7034,2.4989;-2.1497,-.5887,3.5324;.619,3.5366,.8991;1.3752,2.4676,2.105;2.1296,2.6908,.5226;1.1131,-3.7045,-.0126;.8319,-2.3505,-1.1451;.032,-2.3611,.4602;3.8288,-1.1917,-2.0584;4.2801,.4939,-1.6428;3.1822,.17,-3.0167; 0.4546109 0.2714760 0.2294274 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= 541 541 541 541 541 MxSgAt= 37 MxSgA2= 37. 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= 526 RedAO= T EigKep= 1.57D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 541 541 541 541 541 MxSgAt= 37 MxSgA2= 37. 1 -1.63712648e+00 -5.53433809e-01 2.57339589e-01 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 17 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008487679 -0.009015175 0.006058340 -0.005500026 0.003625486 0.002007814 0.005151753 0.008554584 -0.006194931 0.010529964 0.006358773 0.014520244 0.005341675 -0.002294095 -0.006399317 -0.004521648 0.001368078 -0.000231404 0.005499028 -0.005886527 -0.006694413 -0.000665355 0.001153432 -0.000173196 0.000367630 0.008658713 -0.000458329 -0.006443324 -0.003934989 -0.004144743 -0.004702141 -0.005661545 -0.007727075 -0.002466191 0.000474638 0.003417227 0.001598661 0.001056281 -0.004389256 0.003510304 0.004139542 -0.001973901 -0.005873122 -0.009732015 0.001020698 -0.000556830 -0.004008721 -0.001292911 -0.005330488 0.012007765 0.007841913 0.011022213 -0.004543187 0.006118746 0.001618427 -0.001531957 0.000978751 -0.000501454 0.000162857 -0.000961846 0.000857873 -0.000530399 0.000488814 -0.000674634 0.001199826 0.000861611 -0.000018737 0.002398682 0.000379674 -0.001462620 -0.001037821 -0.001097556 0.001393147 -0.001501702 0.000919201 0.000217120 0.001820604 0.000527379 0.002436705 -0.001103825 0.000914201 -0.001951218 -0.000838607 -0.001453386 -0.001495539 -0.000447250 0.001040460 0.000691188 0.001516987 -0.001674295 0.002185410 0.000469574 0.000701752 0.001574355 0.000387907 -0.001412421 0.000383561 -0.002794003 0.000659462 -0.001256018 -0.001956471 -0.001102250 0.000195400 0.002100547 -0.000867511 -0.001156065 -0.000980414 -0.001664776 -0.001511328 0.000344428 0.001457229 0.014520244 0.004180161 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1625.35562951905 -1625.35563006812 -0.000000549069 -1625.35563006269 0.000000005431 -1625.35563007740 -0.000000014714 -1625.35563007756 -0.000000000155 -1625.35563007771 -0.000000000155 -1625.35563007759 0.000000000127 -1625.35563007764 -0.000000000053 -1625.35563008 8 1.620393666595e+03 -7.557044893098e+03 2.448880680911e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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) PT51624.900S Fri Feb 2 20:23:13 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.349803 0.323672 -0.044125 -0.327400 -0.153716 -0.258222 -0.285073 0.235379 -0.217766 -0.248056 -0.991493 -0.439211 -0.448631 1.539364 -1.004053 -0.826247 -0.369892 -0.224277 0.183565 0.168471 0.174920 0.178059 0.156543 0.146334 0.159175 0.151070 0.159913 0.158945 0.180466 0.210246 0.217259 0.183200 0.202027 0.195414 0.192410 0.187082 0.184846 -0.00000 -101.56924 -77.21312 -19.18131 -19.16811 -19.16650 -19.10485 -19.10235 -14.35530 -10.29113 -10.26630 -10.24286 -10.22723 -10.22572 -10.20819 -10.20330 -10.17690 -10.15808 -10.15779 -9.48359 -7.24832 -7.23832 -7.23808 -6.69294 -4.85568 -4.85519 -4.85323 -1.12410 -1.06645 -1.05178 -1.05094 -0.98995 -0.94860 -0.89021 -0.79669 -0.77290 -0.75541 -0.73230 -0.71830 -0.71219 -0.65728 -0.64364 -0.62979 -0.57759 -0.55580 -0.53702 -0.52998 -0.50635 -0.49340 -0.49157 -0.48158 -0.46714 -0.46494 -0.45480 -0.44815 -0.44624 -0.44197 -0.43619 -0.42686 -0.42127 -0.40622 -0.40107 -0.39385 -0.38650 -0.38182 -0.37917 -0.37200 -0.36639 -0.36618 -0.36135 -0.34928 -0.34777 -0.34286 -0.33378 -0.33002 -0.31975 -0.31187 -0.28209 -0.25869 -0.25170 -0.02824 -0.01293 -0.00128 0.00899 0.01517 0.01756 0.02713 0.02961 0.03374 0.03558 0.04152 0.04406 0.05070 0.05406 0.05708 0.06336 0.06738 0.07344 0.07514 0.07582 0.08179 0.08525 0.08959 0.09299 0.09533 0.09957 0.10123 0.10520 0.10736 0.11115 0.11384 0.11545 0.12003 0.12285 0.12602 0.13025 0.13375 0.13505 0.13604 0.14405 0.14741 0.15249 0.15418 0.15929 0.16003 0.16384 0.16846 0.17278 0.17482 0.18068 0.18456 0.18599 0.18739 0.19289 0.19636 0.20010 0.20517 0.20782 0.21128 0.21572 0.21886 0.22066 0.22643 0.22768 0.23182 0.23784 0.24367 0.24658 0.25248 0.25619 0.26148 0.26533 0.26716 0.27175 0.27331 0.27621 0.28168 0.28505 0.28858 0.29482 0.29720 0.30145 0.30456 0.30758 0.31243 0.31722 0.32640 0.32957 0.33354 0.33718 0.33982 0.34705 0.35232 0.35629 0.35884 0.36181 0.36754 0.37518 0.38431 0.38995 0.39778 0.40197 0.41029 0.41730 0.42437 0.42625 0.42939 0.44198 0.44786 0.45518 0.46023 0.46862 0.47392 0.48486 0.48907 0.49572 0.49976 0.50286 0.51066 0.51144 0.52191 0.52322 0.53105 0.53819 0.54292 0.55076 0.55389 0.56988 0.57391 0.58524 0.58845 0.59475 0.60588 0.61011 0.62171 0.63121 0.64141 0.64560 0.64628 0.65553 0.65776 0.66312 0.66917 0.67596 0.67907 0.68825 0.69562 0.70338 0.70830 0.71420 0.71666 0.72330 0.73534 0.73668 0.74027 0.75025 0.75960 0.76476 0.77519 0.78028 0.78588 0.79089 0.80497 0.80901 0.82840 0.84987 0.86680 0.87291 0.89226 0.89464 0.90494 0.92106 0.92805 0.93057 0.93606 0.94021 0.95564 0.97389 0.98290 0.98384 1.00275 1.02259 1.03736 1.04288 1.04803 1.06530 1.07752 1.08130 1.08749 1.11292 1.12465 1.12780 1.13773 1.14762 1.16065 1.16870 1.17759 1.18999 1.21201 1.21815 1.22560 1.23857 1.25152 1.25989 1.26985 1.27452 1.28599 1.30548 1.31172 1.32986 1.34217 1.35235 1.36796 1.38271 1.38737 1.41266 1.42168 1.43252 1.44102 1.45504 1.45903 1.46299 1.47504 1.47973 1.49588 1.50766 1.51151 1.52423 1.53160 1.54309 1.54364 1.56043 1.56604 1.56828 1.57167 1.57567 1.58079 1.59834 1.60562 1.61111 1.62100 1.62746 1.63517 1.63692 1.64196 1.66802 1.67406 1.68217 1.68977 1.69269 1.69865 1.70302 1.71057 1.72570 1.73315 1.74753 1.76595 1.76886 1.78042 1.78750 1.79879 1.80689 1.81243 1.82812 1.82930 1.84153 1.85114 1.85402 1.85761 1.88425 1.89831 1.90428 1.92115 1.93105 1.94733 1.96500 1.97617 1.99523 2.01891 2.02767 2.05748 2.06913 2.08138 2.10006 2.11986 2.12841 2.13543 2.16789 2.17134 2.19118 2.20655 2.22839 2.23217 2.23802 2.25498 2.28109 2.28957 2.31460 2.32656 2.35659 2.36185 2.36663 2.39198 2.42318 2.44089 2.44675 2.46365 2.46980 2.47459 2.49075 2.49184 2.49431 2.50796 2.51704 2.52320 2.54618 2.55073 2.55371 2.56317 2.57369 2.57922 2.58668 2.59392 2.61641 2.62261 2.62932 2.64037 2.64218 2.65064 2.66698 2.67456 2.69408 2.69960 2.70817 2.71055 2.72179 2.74657 2.77068 2.78032 2.79275 2.79601 2.81047 2.81521 2.84893 2.85538 2.86452 2.87996 2.88995 2.91491 2.92063 2.92806 2.93747 2.93826 2.95168 2.96013 2.96792 2.97513 3.00158 3.01349 3.02876 3.04337 3.05561 3.06665 3.08669 3.09587 3.10404 3.11992 3.14470 3.17499 3.22108 3.23531 3.27014 3.29921 3.32536 3.35822 3.41802 3.46201 3.46738 3.50781 3.52526 3.60373 3.62706 3.70366 3.78265 3.78659 3.79897 3.80793 3.81056 3.81405 3.82321 3.83054 3.83246 3.83947 3.85423 3.86852 3.89411 3.99735 4.01641 4.04934 4.05901 4.19537 4.24838 4.25653 4.28207 4.87188 4.96237 4.99304 5.02686 5.05840 5.06408 5.08634 5.11909 5.17112 5.18492 5.21607 5.27564 5.32593 5.46058 5.50220 5.62720 5.80892 7.33870 9.80904 13.96979 14.00262 14.15144 23.58196 23.85823 23.89047 23.91236 23.91944 23.92674 23.97365 23.99759 24.01671 24.20861 25.92320 26.19868 26.71788 35.56719 49.88992 49.92335 49.93531 49.95268 50.05367 163.44244 215.80805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.452055 0.371171 -0.056387 -0.323213 -0.197414 -0.249610 -0.263599 0.247808 -0.201395 -0.252917 -1.077325 -0.477596 -0.449080 1.783056 -1.210714 -0.929611 -0.380503 -0.223128 0.187557 0.169046 0.196940 0.178724 0.158566 0.149174 0.160791 0.150942 0.169367 0.159981 0.183256 0.206784 0.209206 0.189240 0.207084 0.188344 0.193410 0.190839 0.189152 -0.00000 -1.72265651e+00 -8.66330826e-01 3.90189782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3786 -2.2020 0.9918 5.0004 -125.0295 -110.5226 -127.9287 8.6482 -24.8788 5.3800 -3.8693 10.6377 -6.7684 8.6482 -24.8788 5.3800 -63.2806 -21.1852 5.6238 6.8821 -12.3456 -61.1161 14.1136 1.6760 -0.5023 8.4733 -4004.3963 -1843.1598 -1171.1392 37.2264 -298.8756 9.6657 25.9626 -96.9858 2.9107 -949.8724 -816.4272 -523.4066 18.3197 -1.3621 -3.6785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.3556301 2.347E-9 5.115E-6 4.0541733,10.5242874,-14.5784607,-2.314416,16.4409314,-1.4213065 C01 [X(C10H19Cl1N1O5P1)] -1.4499603 1.3290854 -0.0383374 0.000001937 -0.000005369 0.000007556 0.000013443 0.000006271 0.000008827 -0.000008819 -0.000001864 -0.000007466 0.000002747 0.000002331 0.000002308 -0.000000491 -0.000005003 -0.000003128 0.000000901 0.000011279 -0.000006011 0.000000156 0.000003873 0.000002023 0.000000193 -0.000002855 0.000004144 -0.000003494 -0.000000881 -0.000002750 -0.000001073 -0.000008530 -0.000002009 -0.000003511 0.000000533 -0.000005347 -0.000003632 -0.000001927 -0.000002946 -0.000005497 -0.000008067 0.000000391 0.000010070 0.000004609 0.000004878 0.000003735 0.000001360 0.000004322 0.000005090 -0.000000795 0.000004352 -0.000006624 0.000004505 -0.000001798 0.000007290 0.000007663 0.000003646 -0.000003834 0.000000701 -0.000004271 -0.000007462 -0.000004849 -0.000003512 0.000002279 -0.000004285 0.000000861 -0.000002241 -0.000009163 0.000000838 -0.000006118 -0.000001857 -0.000004025 -0.000003608 -0.000004969 -0.000002449 -0.000002408 0.000000037 -0.000002359 -0.000003851 -0.000007414 -0.000002928 0.000000032 -0.000007086 -0.000000059 -0.000002022 -0.000008319 -0.000000829 0.000007999 -0.000002295 0.000005753 0.000007480 -0.000003516 0.000006207 0.000006861 0.000001890 0.000007147 -0.000006128 0.000003699 -0.000005515 -0.000002160 0.000005486 -0.000003840 -0.000003818 0.000000954 -0.000002722 -0.000001238 0.000012274 -0.000001002 0.000004410 0.000011201 0.000000889 0.000003409 0.000010375 0.000000825 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2078,-2.2664,1.267;2.1128,-.3234,-.9365;.5077,-.4908,-1.0127;-.5196,.5185,2.0719;2.2795,1.2416,-1.1671;2.3762,-.6465,.6027;2.9133,-1.1008,-1.9117;-1.9274,1.1568,.3989;-2.0098,2.5274,.9308;-2.7556,.8438,-.7773;-1.1629,.2608,1.0471;-3.0776,2.6605,2.0144;-2.1359,1.3151,-2.091;-1.1076,-1.1417,.4871;-.2412,-1.5323,-.4472;.0003,-2.8846,-1.0146;1.5467,2.2174,-.3668;3.7236,-.871,1.1053;-1.03,2.8027,1.322;-2.2286,3.1898,.0917;-2.9337,-.2303,-.8095;-3.7267,1.3208,-.6194;-3.1226,3.6943,2.3693;-4.0644,2.3897,1.6284;-2.8474,2.0146,2.8649;-1.9538,2.3931,-2.084;-1.1916,.8034,-2.2818;-2.8211,1.0975,-2.9158;-.7301,-3.6067,-.6539;-.0489,-2.8348,-2.1061;1.0007,-3.2383,-.7428;1.9962,3.1811,-.5976;1.6543,1.9948,.695;.4972,2.2083,-.6586;4.3361,.0202,.9542;4.1709,-1.7318,.6062;3.609,-1.0689,2.1691; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Phosphamidon_E CONF126 octanol EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2078,-2.2664,1.267;2.1128,-.3234,-.9365;.5077,-.4908,-1.0127;-.5196,.5185,2.0719;2.2795,1.2416,-1.1671;2.3762,-.6465,.6027;2.9133,-1.1008,-1.9117;-1.9274,1.1568,.3989;-2.0098,2.5274,.9308;-2.7556,.8438,-.7773;-1.1629,.2608,1.0471;-3.0776,2.6605,2.0144;-2.1359,1.3151,-2.091;-1.1076,-1.1417,.4871;-.2412,-1.5323,-.4472;.0003,-2.8846,-1.0146;1.5467,2.2174,-.3668;3.7236,-.871,1.1053;-1.03,2.8027,1.322;-2.2286,3.1898,.0917;-2.9337,-.2303,-.8095;-3.7267,1.3208,-.6194;-3.1226,3.6943,2.3693;-4.0644,2.3897,1.6284;-2.8474,2.0146,2.8649;-1.9538,2.3931,-2.084;-1.1916,.8034,-2.2818;-2.8211,1.0975,-2.9158;-.7301,-3.6067,-.6539;-.0489,-2.8348,-2.1061;1.0007,-3.2383,-.7428;1.9962,3.1811,-.5976;1.6543,1.9948,.695;.4972,2.2083,-.6586;4.3361,.0202,.9542;4.1709,-1.7318,.6062;3.609,-1.0689,2.1691; Optimization Phosphamidon_E CONF126 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/G1_new/Phosphamidon_E/gaussian/octanol/CONF126/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.756 1.6156 1.5906 1.5947 1.482 1.402 1.2371 1.4593 1.4554 1.4725 1.4722 1.3445 1.5271 1.0904 1.0912 1.527 1.0892 1.0934 1.5112 1.0939 1.0937 1.0925 1.0933 1.0909 1.0941 1.3327 1.4863 1.0886 1.0937 1.0953 1.0881 1.0903 1.0893 1.0919 1.0909 1.0881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 101.4894 100.8734 116.8231 108.7817 111.3559 116.0824 126.0644 121.7237 121.1615 117.0672 118.5547 124.291 112.1226 108.3198 107.3649 110.5936 110.6411 107.6284 113.1681 108.9817 106.9474 110.2002 110.4875 106.8092 123.7944 118.7752 117.4274 109.9636 111.0358 110.7066 108.14 108.3429 108.568 111.4954 110.9153 109.4536 108.6216 107.773 108.4821 114.0104 122.0676 123.7528 114.3537 115.7879 129.7921 111.5894 109.4066 110.3323 109.3132 108.4454 107.6635 105.5718 110.3625 109.3481 110.2794 110.4042 110.7495 110.2258 110.0799 105.5582 110.5228 110.0493 110.2957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 -156.7944 -44.8568 81.9278 52.4115 -53.3984 177.4334 168.1417 -85.6244 40.8685 117.4676 -65.2015 168.9621 49.8041 -72.2583 61.333 -60.8404 -179.8618 91.4381 -146.2478 -30.2853 -85.316 36.998 152.9605 80.6637 -156.3534 -41.2334 -102.7874 20.1956 135.3156 0.0427 179.4021 -176.4586 2.9008 -178.8521 -59.2089 61.4615 60.1365 179.7796 -59.55 -59.0235 60.6197 -178.7099 -58.0522 63.1394 -177.1974 179.6419 -59.1666 60.4966 61.8398 -176.9687 -57.3054 82.4957 -92.8539 -96.8969 87.7534 176.7027 -0.1691 -8.311 174.8172 -170.1174 -49.0185 69.251 6.7176 127.8164 -113.9141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00173 0.00186 0.00205 0.00233 0.00245 0.00263 0.00326 0.00365 0.00660 0.00728 0.00920 0.01288 0.01660 0.01819 0.02437 0.03207 0.04137 0.04264 0.04374 0.04408 0.04452 0.04557 0.04596 0.04855 0.05331 0.05375 0.05645 0.06808 0.08127 0.08361 0.08368 0.08382 0.08420 0.08439 0.10750 0.11301 0.11943 0.12101 0.12155 0.12214 0.12272 0.12529 0.12727 0.13122 0.13356 0.13899 0.14142 0.14301 0.14507 0.14664 0.15515 0.15996 0.16452 0.16536 0.16879 0.18299 0.18763 0.18792 0.19066 0.19108 0.19432 0.21174 0.22090 0.22632 0.22974 0.24020 0.24485 0.26500 0.27601 0.28739 0.29572 0.30587 0.31471 0.31821 0.32728 0.33124 0.33253 0.33293 0.33309 0.33371 0.33442 0.33525 0.33727 0.33799 0.34016 0.34128 0.34197 0.34237 0.34339 0.34507 0.34532 0.35096 0.35214 0.35414 0.35547 0.36575 0.38578 0.39940 0.40708 0.43107 0.50681 0.56054 0.61111 0.66965 0.73666 Angle between quadratic step and forces= 70.49 degrees. 1 2 0.00049787 0.00000030 0.00000028 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.31835 3.05302 3.00583 3.01345 2.80051 2.64940 2.33777 2.75768 2.75039 2.78259 2.78206 2.54067 2.88580 2.06049 2.06199 2.88565 2.05828 2.06629 2.85570 2.06722 2.06681 2.06459 2.06602 2.06146 2.06750 2.51838 2.80865 2.05716 2.06682 2.06987 2.05629 2.06033 2.05850 2.06335 2.06159 2.05622 1.77132 1.76057 2.03895 1.89860 1.94353 2.02602 2.20024 2.12448 2.11467 2.04321 2.06917 2.16929 1.95691 1.89054 1.87387 1.93022 1.93105 1.87847 1.97516 1.90209 1.86658 1.92336 1.92837 1.86417 2.16062 2.07302 2.04949 1.91923 1.93794 1.93220 1.88740 1.89094 1.89487 1.94596 1.93584 1.91032 1.89581 1.88099 1.89337 1.98986 2.13048 2.15989 1.99585 2.02088 2.26530 1.94760 1.90951 1.92566 1.90788 1.89273 1.87908 1.84258 1.92619 1.90848 1.92474 1.92692 1.93294 1.92380 1.92126 1.84234 1.92899 1.92072 1.92502 -2.73658 -0.78290 1.42991 0.91475 -0.93198 3.09680 2.93463 -1.49443 0.71329 2.05020 -1.13798 2.94895 0.86925 -1.26114 1.07046 -1.06186 -3.13918 1.59590 -2.55251 -0.52858 -1.48905 0.64574 2.66966 1.40785 -2.72888 -0.71966 -1.79398 0.35248 2.36170 0.00075 3.13116 -3.07978 0.05063 -3.12156 -1.03339 1.07271 1.04958 3.13775 -1.03934 -1.03015 1.05801 -3.11908 -1.01320 1.10199 -3.09268 3.13534 -1.03265 1.05586 1.07931 -3.08869 -1.00017 1.43982 -1.62061 -1.69117 1.53159 3.08404 -0.00295 -0.14505 3.05114 -2.96911 -0.85553 1.20866 0.11724 2.23082 -1.98818 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 -0.00001 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00005 0.00001 0.00000 0.00002 -0.00007 -0.00000 0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00008 0.00003 0.00000 0.00001 0.00003 0.00000 0.00013 0.00015 0.00015 0.00017 0.00016 0.00012 0.00035 0.00036 0.00040 -0.00029 -0.00021 0.00033 0.00034 0.00033 0.00128 0.00130 0.00128 0.00017 0.00019 0.00020 0.00010 0.00012 0.00013 0.00000 -0.00002 -0.00001 0.00008 0.00006 0.00007 -0.00005 -0.00010 -0.00013 -0.00018 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 0.00023 0.00020 0.00022 0.00024 0.00022 0.00023 0.00023 0.00020 0.00021 0.00002 -0.00001 0.00007 0.00004 0.00001 -0.00008 0.00004 -0.00005 0.00057 0.00059 0.00058 0.00066 0.00068 0.00067 0.00004 0.00005 -0.00001 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00005 0.00001 0.00000 0.00002 -0.00007 -0.00000 0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00008 0.00003 0.00000 0.00001 0.00003 0.00000 0.00013 0.00015 0.00015 0.00017 0.00016 0.00012 0.00035 0.00036 0.00040 -0.00029 -0.00021 0.00033 0.00034 0.00033 0.00128 0.00130 0.00128 0.00017 0.00019 0.00020 0.00010 0.00012 0.00013 0.00000 -0.00002 -0.00001 0.00008 0.00006 0.00007 -0.00005 -0.00010 -0.00013 -0.00018 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 0.00023 0.00020 0.00022 0.00024 0.00022 0.00023 0.00023 0.00020 0.00021 0.00002 -0.00001 0.00007 0.00004 0.00001 -0.00008 0.00004 -0.00005 0.00057 0.00059 0.00058 0.00066 0.00068 0.00067 3.31838 3.05307 3.00582 3.01342 2.80051 2.64940 2.33778 2.75770 2.75039 2.78260 2.78207 2.54066 2.88580 2.06049 2.06199 2.88565 2.05827 2.06629 2.85569 2.06722 2.06681 2.06459 2.06602 2.06147 2.06750 2.51838 2.80866 2.05716 2.06681 2.06988 2.05628 2.06033 2.05850 2.06335 2.06159 2.05622 1.77133 1.76057 2.03890 1.89861 1.94353 2.02604 2.20017 2.12447 2.11469 2.04320 2.06918 2.16929 1.95690 1.89055 1.87386 1.93024 1.93103 1.87848 1.97514 1.90210 1.86658 1.92335 1.92840 1.86418 2.16062 2.07301 2.04950 1.91923 1.93793 1.93220 1.88740 1.89094 1.89487 1.94596 1.93582 1.91035 1.89579 1.88099 1.89338 1.98983 2.13046 2.15995 1.99588 2.02086 2.26529 1.94762 1.90951 1.92563 1.90788 1.89272 1.87909 1.84257 1.92617 1.90850 1.92474 1.92691 1.93295 1.92372 1.92129 1.84234 1.92900 1.92075 1.92503 -2.73645 -0.78275 1.43005 0.91492 -0.93181 3.09692 2.93498 -1.49406 0.71369 2.04991 -1.13820 2.94928 0.86959 -1.26081 1.07175 -1.06057 -3.13790 1.59607 -2.55232 -0.52837 -1.48895 0.64586 2.66980 1.40785 -2.72890 -0.71967 -1.79390 0.35254 2.36177 0.00069 3.13106 -3.07991 0.05045 -3.12158 -1.03342 1.07268 1.04954 3.13770 -1.03939 -1.03021 1.05796 -3.11913 -1.01297 1.10219 -3.09246 3.13558 -1.03244 1.05610 1.07953 -3.08849 -0.99995 1.43984 -1.62062 -1.69110 1.53162 3.08405 -0.00303 -0.14502 3.05109 -2.96854 -0.85494 1.20924 0.11790 2.23150 -1.98750 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002860 0.000498 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.100064e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 831 544 79 79 1862.4563500048 37 37 37 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 -0.0460870506 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.224760 0.000000 3.965337 1.615587 0.000000 3.354636 4.085256 3.404329 0.000000 6.193992 1.590619 2.482725 4.341492 0.000000 4.906932 1.594651 2.474878 3.449908 2.589651 0.000000 6.139089 1.481967 2.639526 5.502449 2.538332 2.610974 0.000000 3.542694 4.505274 3.261465 2.277768 4.489617 4.670586 5.819635 0.000000 4.809648 5.348818 4.384625 2.749232 4.944887 5.423878 6.743957 1.472485 0.000000 3.762000 5.008887 3.533526 3.636413 5.065726 5.519115 6.099567 1.472203 2.511661 0.000000 2.743477 3.873814 2.756633 1.237097 4.208841 3.680477 5.217697 1.344465 2.422475 2.491036 0.000000 5.058615 6.674716 5.652332 3.336852 6.390048 6.532481 8.090295 2.488749 1.527100 3.346297 3.218753 0.000000 4.910021 4.697824 3.378310 4.536187 4.511638 5.609228 5.600338 2.503619 3.258373 1.527021 3.450567 4.421648 0.000000 1.755993 3.614904 2.298381 2.369361 4.459647 3.520745 4.682311 2.441914 3.804346 2.873430 1.511172 4.546442 3.706710 0.000000 2.710054 2.691203 1.402000 3.260259 3.816626 2.955981 3.504635 3.284855 4.637653 3.475160 2.509488 5.628834 3.794704 1.332669 0.000000 3.234747 3.320912 2.446967 4.623681 4.716239 3.642724 3.531608 4.695421 6.092193 4.642416 3.936652 7.028259 4.833152 2.553495 1.486273 0.000000 6.072018 2.664715 2.971689 3.619818 1.459302 3.135302 3.907043 3.712144 3.798459 4.534815 3.628956 5.220169 4.165176 4.365533 4.154921 5.370383 0.000000 6.095394 2.657659 3.869360 4.568335 3.422240 1.455442 3.132352 6.045150 6.667125 6.961583 5.016125 7.717086 7.023444 4.878091 4.308948 4.734039 4.055099 0.000000 5.204403 4.975005 4.320062 2.457662 4.425489 4.900678 6.422166 2.089596 1.090362 3.349974 2.560190 2.166166 3.883956 4.032537 4.748097 6.234309 3.135904 6.011552 0.000000 5.581340 5.678674 4.717405 3.738596 5.069739 6.015166 6.990136 2.077957 1.091159 2.556673 3.259984 2.167361 2.878785 4.491586 5.151496 6.564274 3.925330 7.276305 1.760720 0.000000 2.997443 5.048992 3.457282 3.832889 5.428738 5.510237 6.013369 2.096869 3.389232 1.089193 2.612277 4.043679 2.160269 2.417928 3.012643 3.961826 5.124519 6.956720 4.167297 3.606374 0.000000 4.328245 6.074879 4.622474 4.262898 6.031602 6.527596 7.185012 2.073991 2.608996 1.093432 3.236394 3.025377 2.167068 3.761354 4.507597 5.633135 5.355018 7.955176 3.638354 2.498633 1.752356 0.000000 6.130379 7.381085 6.490998 4.116958 6.906838 7.225018 8.817780 3.427825 2.160884 4.261628 4.168655 1.093925 5.150620 5.566834 6.599411 8.030277 5.609831 8.325238 2.504200 2.498284 5.053955 3.864045 0.000000 5.025656 7.217931 6.014819 4.032843 7.026944 7.193953 8.567712 2.756604 2.174229 3.144929 3.645453 1.093707 4.325275 4.745128 5.857232 7.164227 5.957793 8.459241 3.077743 2.524267 3.753142 2.511826 1.771401 0.000000 4.614070 6.672452 5.707089 2.878520 6.568075 6.283791 8.106105 2.768352 2.169217 3.826925 3.036128 1.092533 5.055391 4.317807 5.508446 6.867528 5.458350 7.389254 2.510935 3.074841 4.306767 3.659933 1.772719 1.775053 0.000000 5.744953 5.023287 3.939996 4.779405 4.481874 5.933511 5.993806 2.773783 3.018350 2.179579 3.869949 4.258089 1.093291 4.452095 4.584845 5.728504 3.902945 7.284086 3.552835 2.333282 3.076767 2.537346 4.784555 4.270492 5.043230 0.000000 4.801096 3.741465 2.484599 4.414467 3.671861 4.811616 4.540182 2.802194 3.736610 2.170519 3.373002 5.046060 1.090880 3.384860 3.118459 4.077730 3.628261 6.199537 4.124402 3.521859 2.504256 3.075412 5.806802 5.104835 5.540548 1.773971 0.000000 5.402535 5.502709 4.150331 5.523497 5.393909 6.514056 6.222858 3.433540 4.183185 2.154437 4.376576 5.178332 1.094072 4.419187 4.434572 5.237503 5.179638 7.929428 4.906621 3.711312 2.492389 2.478580 5.896334 4.885222 5.853072 1.767063 1.773052 0.000000 2.769427 4.352245 3.371900 4.948932 5.729430 4.471088 4.597398 5.023231 6.463430 4.891272 4.247129 7.204732 5.316525 2.742362 2.141200 1.088605 6.259868 5.514874 6.713745 6.999510 4.034900 5.767237 8.256397 7.230739 6.961639 6.288062 4.723589 5.622938 0.000000 4.044954 3.513943 2.645631 5.377932 4.787425 4.243450 3.437869 5.073112 6.466899 4.756431 4.557009 7.506626 4.645135 3.272925 2.117892 1.093714 5.576298 5.329218 6.670502 6.773219 4.097192 5.745041 8.491516 7.574070 7.487303 5.564117 3.817488 4.878855 1.780120 0.000000 3.908727 3.125802 2.804335 4.934335 4.678031 3.227903 3.097270 5.403128 6.716161 5.547422 4.486454 7.683098 5.691133 3.217652 2.130745 1.095330 5.495765 4.053803 6.699272 7.241828 4.952993 6.568765 8.645650 7.934260 7.444245 6.499203 4.848693 6.174652 1.771821 1.767188 0.000000 7.129171 3.522757 3.983796 4.532648 2.041115 4.029352 4.571935 4.526044 4.337207 5.298553 4.605789 5.730348 4.773574 5.431089 5.219666 6.399201 1.088139 4.722557 3.603614 4.280664 5.998852 6.017725 5.938761 6.504852 6.067197 4.293374 4.318742 5.737740 7.315031 6.530563 6.497679 0.000000 5.779311 2.871611 3.226354 2.966668 2.103688 2.739733 4.238283 3.690318 3.710127 4.789563 3.326779 4.957310 4.752932 4.184390 4.163918 5.428345 1.090279 3.558433 2.872514 4.107181 5.316437 5.580115 5.339571 5.807896 4.997482 4.571714 4.287187 5.820012 6.235507 5.837104 5.466188 1.787498 0.000000 5.571997 3.016093 2.722229 3.368186 2.090328 3.642979 4.284629 2.846442 2.985451 3.529358 3.075395 4.486449 3.127797 3.887181 3.818625 5.129400 1.089311 4.796059 2.570685 2.992676 4.211916 4.316309 4.947699 5.106059 4.862021 2.841386 2.731345 4.164106 5.943054 5.274999 5.470382 1.788057 1.793554 0.000000 6.938923 2.938668 4.334323 5.007600 3.197081 2.099838 3.390331 6.389970 6.823301 7.346334 5.505061 7.940953 7.268953 5.585926 5.032517 5.577901 3.788652 1.091877 6.055808 7.340671 7.484898 8.317282 8.434155 8.754378 7.696275 7.377297 6.452933 8.207478 6.434791 6.061685 4.962056 4.227831 3.340398 4.703839 0.000000 6.435076 2.932444 4.192838 5.404947 3.944972 2.097322 2.884386 6.751009 7.513125 7.518247 5.710885 8.591626 7.505655 5.312775 4.540556 4.620625 4.840376 1.090946 6.937073 8.089478 7.398284 8.555290 9.259940 9.265686 8.270115 7.858996 6.597283 8.324489 5.396604 5.136143 3.760280 5.505853 4.497573 5.533506 1.793758 0.000000 6.006883 3.526905 4.480639 4.424387 4.270350 2.037602 4.139807 6.224080 6.785125 7.269652 5.079168 7.657905 7.538996 5.008115 4.678030 5.143478 4.635072 1.088105 6.101404 7.518597 7.237578 8.203623 8.248839 8.434261 7.188775 7.811484 6.808937 8.479105 5.765188 5.897074 4.470837 5.321479 3.921710 5.330946 1.786276 1.788195 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6126,2.8573,-.5936;2.3411,-.4235,.3567;.9274,.1791,.8553;-1.0756,-.1976,-1.8715;2.0882,-1.987,.5027;2.3028,-.0395,-1.1906;3.5492,-.0001,1.1033;-2.1543,-.5745,.0989;-2.7664,-1.8087,-.4211;-2.5381,-.1574,1.4576;-1.3421,.1296,-.7086;-4.0571,-1.5313,-1.1886;-1.7836,-.9086,2.5523;-.7387,1.3991,-.1537;.4057,1.4386,.5281;1.168,2.6072,1.0402;.9268,-2.6358,-.0971;3.49,-.1543,-2.0247;-2.0391,-2.3084,-1.0616;-2.9588,-2.4612,.432;-2.3767,.9151,1.5578;-3.6145,-.3253,1.5505;-4.4916,-2.4714,-1.5408;-4.7935,-1.0334,-.5514;-3.8618,-.8966,-2.0562;-1.9363,-1.9885,2.4753;-.7136,-.7034,2.4989;-2.1497,-.5887,3.5324;.619,3.5366,.8991;1.3752,2.4676,2.105;2.1296,2.6908,.5226;1.1131,-3.7045,-.0126;.8319,-2.3505,-1.1451;.032,-2.3611,.4602;3.8288,-1.1917,-2.0584;4.2801,.4939,-1.6428;3.1822,.17,-3.0167; 0.4546109 0.2714760 0.2294274 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= 526 RedAO= T EigKep= 1.57D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 541 541 541 541 541 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35563007769 -1625.35563007759 0.000000000098 -1625.35563008 2 1.620393666831e+03 -7.557044892507e+03 2.448880680084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11454 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9686147129. 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= 138601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.53D-14 1.00D-09 XBig12= 1.41D+02 5.11D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.53D-14 1.00D-09 XBig12= 2.92D+01 1.24D+00. 111 vectors produced by pass 2 Test12= 3.53D-14 1.00D-09 XBig12= 2.21D-01 6.21D-02. 111 vectors produced by pass 3 Test12= 3.53D-14 1.00D-09 XBig12= 1.05D-03 2.95D-03. 111 vectors produced by pass 4 Test12= 3.53D-14 1.00D-09 XBig12= 3.27D-06 1.19D-04. 91 vectors produced by pass 5 Test12= 3.53D-14 1.00D-09 XBig12= 5.92D-09 5.06D-06. 27 vectors produced by pass 6 Test12= 3.53D-14 1.00D-09 XBig12= 7.16D-12 1.94D-07. 3 vectors produced by pass 7 Test12= 3.53D-14 1.00D-09 XBig12= 9.04D-15 9.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 676 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.421 7.363 228.317 8.036 -0.892 220.776 255.897 1.063 237.820 9.825 -4.298 244.030 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22971.100S Fri Feb 2 21:20:12 2024 -101.56924 -77.21312 -19.18131 -19.16811 -19.16650 -19.10485 -19.10235 -14.35530 -10.29113 -10.26630 -10.24286 -10.22723 -10.22572 -10.20819 -10.20330 -10.17690 -10.15808 -10.15779 -9.48359 -7.24832 -7.23832 -7.23808 -6.69294 -4.85568 -4.85519 -4.85323 -1.12410 -1.06645 -1.05178 -1.05094 -0.98995 -0.94860 -0.89021 -0.79669 -0.77290 -0.75541 -0.73230 -0.71830 -0.71219 -0.65728 -0.64364 -0.62979 -0.57759 -0.55580 -0.53702 -0.52998 -0.50635 -0.49340 -0.49157 -0.48158 -0.46714 -0.46494 -0.45480 -0.44815 -0.44624 -0.44197 -0.43619 -0.42686 -0.42127 -0.40622 -0.40107 -0.39385 -0.38650 -0.38182 -0.37917 -0.37200 -0.36639 -0.36618 -0.36135 -0.34928 -0.34777 -0.34286 -0.33378 -0.33002 -0.31975 -0.31187 -0.28209 -0.25869 -0.25170 -0.02824 -0.01293 -0.00128 0.00899 0.01517 0.01756 0.02713 0.02961 0.03374 0.03558 0.04152 0.04406 0.05070 0.05406 0.05708 0.06336 0.06738 0.07344 0.07514 0.07582 0.08179 0.08525 0.08959 0.09299 0.09533 0.09957 0.10123 0.10520 0.10736 0.11115 0.11384 0.11545 0.12003 0.12285 0.12602 0.13025 0.13375 0.13505 0.13604 0.14405 0.14741 0.15249 0.15418 0.15929 0.16003 0.16384 0.16846 0.17278 0.17482 0.18068 0.18456 0.18599 0.18739 0.19289 0.19636 0.20010 0.20517 0.20782 0.21128 0.21572 0.21886 0.22066 0.22643 0.22768 0.23182 0.23784 0.24367 0.24658 0.25248 0.25619 0.26148 0.26533 0.26716 0.27175 0.27331 0.27621 0.28168 0.28505 0.28858 0.29482 0.29720 0.30145 0.30456 0.30758 0.31243 0.31722 0.32640 0.32957 0.33354 0.33718 0.33982 0.34705 0.35232 0.35629 0.35884 0.36181 0.36754 0.37518 0.38431 0.38995 0.39778 0.40197 0.41029 0.41730 0.42437 0.42625 0.42939 0.44198 0.44786 0.45518 0.46023 0.46862 0.47392 0.48486 0.48907 0.49572 0.49976 0.50286 0.51066 0.51144 0.52191 0.52322 0.53105 0.53819 0.54292 0.55076 0.55389 0.56988 0.57391 0.58524 0.58845 0.59475 0.60588 0.61011 0.62171 0.63121 0.64141 0.64560 0.64628 0.65553 0.65776 0.66312 0.66917 0.67596 0.67907 0.68825 0.69562 0.70338 0.70830 0.71420 0.71666 0.72330 0.73534 0.73668 0.74027 0.75025 0.75960 0.76476 0.77519 0.78028 0.78588 0.79089 0.80497 0.80901 0.82840 0.84987 0.86680 0.87291 0.89226 0.89464 0.90494 0.92106 0.92805 0.93057 0.93606 0.94021 0.95564 0.97389 0.98290 0.98384 1.00275 1.02259 1.03736 1.04288 1.04803 1.06530 1.07752 1.08130 1.08749 1.11292 1.12465 1.12780 1.13773 1.14762 1.16065 1.16870 1.17759 1.18999 1.21201 1.21815 1.22560 1.23857 1.25152 1.25989 1.26985 1.27452 1.28599 1.30548 1.31172 1.32986 1.34217 1.35235 1.36796 1.38271 1.38737 1.41266 1.42168 1.43252 1.44102 1.45504 1.45903 1.46299 1.47504 1.47973 1.49588 1.50766 1.51151 1.52423 1.53160 1.54309 1.54364 1.56043 1.56604 1.56828 1.57167 1.57567 1.58079 1.59834 1.60562 1.61111 1.62100 1.62746 1.63517 1.63692 1.64196 1.66802 1.67406 1.68217 1.68977 1.69269 1.69865 1.70302 1.71057 1.72570 1.73315 1.74753 1.76595 1.76886 1.78042 1.78750 1.79879 1.80689 1.81243 1.82812 1.82930 1.84153 1.85114 1.85402 1.85761 1.88425 1.89831 1.90428 1.92115 1.93105 1.94733 1.96500 1.97617 1.99523 2.01891 2.02767 2.05748 2.06913 2.08138 2.10006 2.11986 2.12841 2.13543 2.16789 2.17134 2.19118 2.20655 2.22839 2.23217 2.23802 2.25498 2.28109 2.28957 2.31460 2.32656 2.35659 2.36185 2.36663 2.39198 2.42318 2.44089 2.44675 2.46365 2.46980 2.47459 2.49075 2.49184 2.49431 2.50796 2.51704 2.52320 2.54618 2.55073 2.55371 2.56317 2.57369 2.57922 2.58668 2.59392 2.61641 2.62261 2.62932 2.64037 2.64218 2.65064 2.66698 2.67456 2.69408 2.69960 2.70817 2.71055 2.72179 2.74657 2.77068 2.78032 2.79275 2.79601 2.81047 2.81521 2.84893 2.85538 2.86452 2.87996 2.88995 2.91491 2.92063 2.92806 2.93747 2.93826 2.95168 2.96013 2.96792 2.97513 3.00158 3.01349 3.02876 3.04337 3.05561 3.06665 3.08669 3.09587 3.10404 3.11992 3.14470 3.17499 3.22108 3.23531 3.27014 3.29921 3.32536 3.35822 3.41802 3.46201 3.46738 3.50781 3.52526 3.60373 3.62706 3.70366 3.78265 3.78659 3.79897 3.80793 3.81056 3.81405 3.82321 3.83054 3.83246 3.83947 3.85423 3.86852 3.89411 3.99735 4.01641 4.04934 4.05901 4.19537 4.24838 4.25653 4.28207 4.87188 4.96237 4.99304 5.02686 5.05840 5.06408 5.08634 5.11909 5.17112 5.18492 5.21607 5.27564 5.32593 5.46058 5.50220 5.62720 5.80892 7.33870 9.80904 13.96979 14.00262 14.15144 23.58196 23.85823 23.89047 23.91236 23.91944 23.92674 23.97365 23.99759 24.01671 24.20861 25.92320 26.19868 26.71788 35.56719 49.88992 49.92335 49.93531 49.95268 50.05367 163.44244 215.80805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.452055 0.371171 -0.056387 -0.323213 -0.197414 -0.249610 -0.263599 0.247808 -0.201395 -0.252917 -1.077325 -0.477596 -0.449080 1.783055 -1.210714 -0.929611 -0.380503 -0.223128 0.187557 0.169046 0.196940 0.178724 0.158566 0.149174 0.160791 0.150942 0.169367 0.159981 0.183256 0.206784 0.209206 0.189240 0.207084 0.188344 0.193410 0.190839 0.189152 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl P O O O O O N C C C C C C C C C C 0.452055 0.371171 -0.056387 -0.323213 -0.197414 -0.249610 -0.263599 0.247808 0.155208 0.122747 -1.077325 -0.009066 0.031211 1.783055 -1.210714 -0.330364 0.204166 0.350273 -0.00000 -1.72265652e+00 -8.66330889e-01 3.90189803e-01 2.47420732e+02 7.36300183e+00 2.28317282e+02 8.03551590e+00 -8.91881706e-01 2.20775862e+02 -9.2821 0.0003 0.0019 0.0026 3.4703 12.1483 28.0637 36.9798 46.0597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3805 36.6726 45.9850 49.4443 58.4089 65.9826 84.8938 99.9467 108.7707 117.9770 125.3108 141.6732 148.2309 159.2945 163.3709 173.3526 200.7366 209.6760 221.4222 232.3070 243.4496 289.1114 300.5209 333.0076 343.3212 364.0370 397.5800 408.3484 441.1230 462.0807 490.4497 510.4263 522.7499 567.4022 631.8217 679.1043 703.2435 740.1202 786.7825 799.1232 803.3889 824.1204 837.4281 951.0294 977.9706 1001.0713 1024.1955 1033.5670 1041.0002 1060.5181 1076.5768 1092.8964 1099.4053 1117.2138 1170.9564 1176.6168 1183.2060 1194.1161 1198.8886 1214.0718 1234.3114 1240.5140 1313.2882 1341.0738 1380.9015 1396.0011 1404.6238 1416.5148 1418.5022 1461.2173 1468.6174 1471.9198 1475.1795 1476.4943 1479.3379 1480.3331 1482.2819 1484.0376 1484.5054 1485.2537 1489.4403 1490.6167 1503.4839 1512.0410 1637.1698 1729.3583 3027.7016 3032.1415 3032.9160 3047.2443 3054.0455 3060.2646 3068.0682 3086.9607 3089.1266 3090.6959 3099.8245 3114.3237 3119.9165 3129.2602 3130.1142 3146.1053 3152.0485 3158.3291 3162.6901 4.1781 4.3950 4.3882 3.2039 4.1397 3.4999 3.5011 3.0605 2.0003 1.6878 2.1254 3.0517 1.9436 1.5857 2.1070 1.5446 3.8578 3.3306 1.3213 3.1084 1.4507 6.4677 5.2206 3.1513 4.4337 3.1887 6.0561 6.1751 2.9197 6.2965 8.0488 5.8064 4.5296 4.5131 3.9370 5.8150 7.7616 8.8551 1.8131 3.0323 1.2561 8.1501 2.3529 2.1920 2.6979 6.7282 10.1750 2.9027 5.9780 1.5898 2.0155 2.0573 1.7994 1.7557 1.2541 2.5820 1.2534 1.3588 1.3794 3.6368 3.0047 8.8932 1.4132 1.2911 1.2510 1.2689 1.2837 1.2520 1.2471 1.0746 1.1022 1.3042 1.1204 1.0913 1.0710 1.1106 1.0500 1.0484 1.0713 1.0596 1.1318 1.0642 1.1084 1.4421 7.6422 9.5909 1.0351 1.0406 1.0375 1.0294 1.0679 1.0282 1.0621 1.0990 1.1023 1.1016 1.1007 1.0955 1.1065 1.1022 1.1092 1.0994 1.1089 1.1073 1.1087 0.0018 0.0035 0.0055 0.0046 0.0083 0.0090 0.0149 0.0180 0.0139 0.0138 0.0197 0.0361 0.0252 0.0237 0.0331 0.0273 0.0916 0.0863 0.0382 0.0988 0.0507 0.3185 0.2778 0.2059 0.3079 0.2490 0.5640 0.6067 0.3347 0.7921 1.1407 0.8913 0.7293 0.8561 0.9260 1.5801 2.2616 2.8579 0.6613 1.1409 0.4777 3.2613 0.9722 1.1681 1.5203 3.9726 6.2885 1.8270 3.8169 1.0535 1.3763 1.4478 1.2814 1.2911 1.0131 2.1061 1.0339 1.1416 1.1681 3.1584 2.6971 8.0633 1.4361 1.3681 1.4055 1.4570 1.4923 1.4801 1.4784 1.3519 1.4007 1.6647 1.4365 1.4018 1.3810 1.4339 1.3593 1.3605 1.3909 1.3772 1.4794 1.3932 1.4762 1.9426 12.0687 16.8997 5.5905 5.6370 5.6228 5.6319 5.8683 5.6733 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Gaussian 16 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 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oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_E/gaussian/octanol/ #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 Phosphamidon_E CONF126 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 544 A 526 A 526 831 544 79 79 1862.4563500048 37 37 37 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 -0.0460870506 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.224760 0.000000 3.965337 1.615587 0.000000 3.354636 4.085256 3.404329 0.000000 6.193992 1.590619 2.482725 4.341492 0.000000 4.906932 1.594651 2.474878 3.449908 2.589651 0.000000 6.139089 1.481967 2.639526 5.502449 2.538332 2.610974 0.000000 3.542694 4.505274 3.261465 2.277768 4.489617 4.670586 5.819635 0.000000 4.809648 5.348818 4.384625 2.749232 4.944887 5.423878 6.743957 1.472485 0.000000 3.762000 5.008887 3.533526 3.636413 5.065726 5.519115 6.099567 1.472203 2.511661 0.000000 2.743477 3.873814 2.756633 1.237097 4.208841 3.680477 5.217697 1.344465 2.422475 2.491036 0.000000 5.058615 6.674716 5.652332 3.336852 6.390048 6.532481 8.090295 2.488749 1.527100 3.346297 3.218753 0.000000 4.910021 4.697824 3.378310 4.536187 4.511638 5.609228 5.600338 2.503619 3.258373 1.527021 3.450567 4.421648 0.000000 1.755993 3.614904 2.298381 2.369361 4.459647 3.520745 4.682311 2.441914 3.804346 2.873430 1.511172 4.546442 3.706710 0.000000 2.710054 2.691203 1.402000 3.260259 3.816626 2.955981 3.504635 3.284855 4.637653 3.475160 2.509488 5.628834 3.794704 1.332669 0.000000 3.234747 3.320912 2.446967 4.623681 4.716239 3.642724 3.531608 4.695421 6.092193 4.642416 3.936652 7.028259 4.833152 2.553495 1.486273 0.000000 6.072018 2.664715 2.971689 3.619818 1.459302 3.135302 3.907043 3.712144 3.798459 4.534815 3.628956 5.220169 4.165176 4.365533 4.154921 5.370383 0.000000 6.095394 2.657659 3.869360 4.568335 3.422240 1.455442 3.132352 6.045150 6.667125 6.961583 5.016125 7.717086 7.023444 4.878091 4.308948 4.734039 4.055099 0.000000 5.204403 4.975005 4.320062 2.457662 4.425489 4.900678 6.422166 2.089596 1.090362 3.349974 2.560190 2.166166 3.883956 4.032537 4.748097 6.234309 3.135904 6.011552 0.000000 5.581340 5.678674 4.717405 3.738596 5.069739 6.015166 6.990136 2.077957 1.091159 2.556673 3.259984 2.167361 2.878785 4.491586 5.151496 6.564274 3.925330 7.276305 1.760720 0.000000 2.997443 5.048992 3.457282 3.832889 5.428738 5.510237 6.013369 2.096869 3.389232 1.089193 2.612277 4.043679 2.160269 2.417928 3.012643 3.961826 5.124519 6.956720 4.167297 3.606374 0.000000 4.328245 6.074879 4.622474 4.262898 6.031602 6.527596 7.185012 2.073991 2.608996 1.093432 3.236394 3.025377 2.167068 3.761354 4.507597 5.633135 5.355018 7.955176 3.638354 2.498633 1.752356 0.000000 6.130379 7.381085 6.490998 4.116958 6.906838 7.225018 8.817780 3.427825 2.160884 4.261628 4.168655 1.093925 5.150620 5.566834 6.599411 8.030277 5.609831 8.325238 2.504200 2.498284 5.053955 3.864045 0.000000 5.025656 7.217931 6.014819 4.032843 7.026944 7.193953 8.567712 2.756604 2.174229 3.144929 3.645453 1.093707 4.325275 4.745128 5.857232 7.164227 5.957793 8.459241 3.077743 2.524267 3.753142 2.511826 1.771401 0.000000 4.614070 6.672452 5.707089 2.878520 6.568075 6.283791 8.106105 2.768352 2.169217 3.826925 3.036128 1.092533 5.055391 4.317807 5.508446 6.867528 5.458350 7.389254 2.510935 3.074841 4.306767 3.659933 1.772719 1.775053 0.000000 5.744953 5.023287 3.939996 4.779405 4.481874 5.933511 5.993806 2.773783 3.018350 2.179579 3.869949 4.258089 1.093291 4.452095 4.584845 5.728504 3.902945 7.284086 3.552835 2.333282 3.076767 2.537346 4.784555 4.270492 5.043230 0.000000 4.801096 3.741465 2.484599 4.414467 3.671861 4.811616 4.540182 2.802194 3.736610 2.170519 3.373002 5.046060 1.090880 3.384860 3.118459 4.077730 3.628261 6.199537 4.124402 3.521859 2.504256 3.075412 5.806802 5.104835 5.540548 1.773971 0.000000 5.402535 5.502709 4.150331 5.523497 5.393909 6.514056 6.222858 3.433540 4.183185 2.154437 4.376576 5.178332 1.094072 4.419187 4.434572 5.237503 5.179638 7.929428 4.906621 3.711312 2.492389 2.478580 5.896334 4.885222 5.853072 1.767063 1.773052 0.000000 2.769427 4.352245 3.371900 4.948932 5.729430 4.471088 4.597398 5.023231 6.463430 4.891272 4.247129 7.204732 5.316525 2.742362 2.141200 1.088605 6.259868 5.514874 6.713745 6.999510 4.034900 5.767237 8.256397 7.230739 6.961639 6.288062 4.723589 5.622938 0.000000 4.044954 3.513943 2.645631 5.377932 4.787425 4.243450 3.437869 5.073112 6.466899 4.756431 4.557009 7.506626 4.645135 3.272925 2.117892 1.093714 5.576298 5.329218 6.670502 6.773219 4.097192 5.745041 8.491516 7.574070 7.487303 5.564117 3.817488 4.878855 1.780120 0.000000 3.908727 3.125802 2.804335 4.934335 4.678031 3.227903 3.097270 5.403128 6.716161 5.547422 4.486454 7.683098 5.691133 3.217652 2.130745 1.095330 5.495765 4.053803 6.699272 7.241828 4.952993 6.568765 8.645650 7.934260 7.444245 6.499203 4.848693 6.174652 1.771821 1.767188 0.000000 7.129171 3.522757 3.983796 4.532648 2.041115 4.029352 4.571935 4.526044 4.337207 5.298553 4.605789 5.730348 4.773574 5.431089 5.219666 6.399201 1.088139 4.722557 3.603614 4.280664 5.998852 6.017725 5.938761 6.504852 6.067197 4.293374 4.318742 5.737740 7.315031 6.530563 6.497679 0.000000 5.779311 2.871611 3.226354 2.966668 2.103688 2.739733 4.238283 3.690318 3.710127 4.789563 3.326779 4.957310 4.752932 4.184390 4.163918 5.428345 1.090279 3.558433 2.872514 4.107181 5.316437 5.580115 5.339571 5.807896 4.997482 4.571714 4.287187 5.820012 6.235507 5.837104 5.466188 1.787498 0.000000 5.571997 3.016093 2.722229 3.368186 2.090328 3.642979 4.284629 2.846442 2.985451 3.529358 3.075395 4.486449 3.127797 3.887181 3.818625 5.129400 1.089311 4.796059 2.570685 2.992676 4.211916 4.316309 4.947699 5.106059 4.862021 2.841386 2.731345 4.164106 5.943054 5.274999 5.470382 1.788057 1.793554 0.000000 6.938923 2.938668 4.334323 5.007600 3.197081 2.099838 3.390331 6.389970 6.823301 7.346334 5.505061 7.940953 7.268953 5.585926 5.032517 5.577901 3.788652 1.091877 6.055808 7.340671 7.484898 8.317282 8.434155 8.754378 7.696275 7.377297 6.452933 8.207478 6.434791 6.061685 4.962056 4.227831 3.340398 4.703839 0.000000 6.435076 2.932444 4.192838 5.404947 3.944972 2.097322 2.884386 6.751009 7.513125 7.518247 5.710885 8.591626 7.505655 5.312775 4.540556 4.620625 4.840376 1.090946 6.937073 8.089478 7.398284 8.555290 9.259940 9.265686 8.270115 7.858996 6.597283 8.324489 5.396604 5.136143 3.760280 5.505853 4.497573 5.533506 1.793758 0.000000 6.006883 3.526905 4.480639 4.424387 4.270350 2.037602 4.139807 6.224080 6.785125 7.269652 5.079168 7.657905 7.538996 5.008115 4.678030 5.143478 4.635072 1.088105 6.101404 7.518597 7.237578 8.203623 8.248839 8.434261 7.188775 7.811484 6.808937 8.479105 5.765188 5.897074 4.470837 5.321479 3.921710 5.330946 1.786276 1.788195 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6126,2.8573,-.5936;2.3411,-.4235,.3567;.9274,.1791,.8553;-1.0756,-.1976,-1.8715;2.0882,-1.987,.5027;2.3028,-.0395,-1.1906;3.5492,-.0001,1.1033;-2.1543,-.5745,.0989;-2.7664,-1.8087,-.4211;-2.5381,-.1574,1.4576;-1.3421,.1296,-.7086;-4.0571,-1.5313,-1.1886;-1.7836,-.9086,2.5523;-.7387,1.3991,-.1537;.4057,1.4386,.5281;1.168,2.6072,1.0402;.9268,-2.6358,-.0971;3.49,-.1543,-2.0247;-2.0391,-2.3084,-1.0616;-2.9588,-2.4612,.432;-2.3767,.9151,1.5578;-3.6145,-.3253,1.5505;-4.4916,-2.4714,-1.5408;-4.7935,-1.0334,-.5514;-3.8618,-.8966,-2.0562;-1.9363,-1.9885,2.4753;-.7136,-.7034,2.4989;-2.1497,-.5887,3.5324;.619,3.5366,.8991;1.3752,2.4676,2.105;2.1296,2.6908,.5226;1.1131,-3.7045,-.0126;.8319,-2.3505,-1.1451;.032,-2.3611,.4602;3.8288,-1.1917,-2.0584;4.2801,.4939,-1.6428;3.1822,.17,-3.0167; 0.4546109 0.2714760 0.2294274 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= 526 RedAO= T EigKep= 1.57D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 541 541 541 541 541 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35563007765 -1625.35563007753 0.000000000118 -1625.35563008 2 1.620393666819e+03 -7.557044892432e+03 2.448880680020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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. PT427.900S Fri Feb 2 21:21:08 2024 -101.56924 -77.21312 -19.18131 -19.16811 -19.16650 -19.10485 -19.10235 -14.35530 -10.29113 -10.26630 -10.24286 -10.22723 -10.22572 -10.20819 -10.20330 -10.17690 -10.15808 -10.15779 -9.48359 -7.24832 -7.23832 -7.23808 -6.69294 -4.85568 -4.85519 -4.85323 -1.12410 -1.06645 -1.05178 -1.05094 -0.98995 -0.94860 -0.89021 -0.79669 -0.77290 -0.75541 -0.73230 -0.71830 -0.71219 -0.65728 -0.64364 -0.62979 -0.57759 -0.55580 -0.53702 -0.52998 -0.50635 -0.49340 -0.49157 -0.48158 -0.46714 -0.46494 -0.45480 -0.44815 -0.44624 -0.44197 -0.43619 -0.42686 -0.42127 -0.40622 -0.40107 -0.39385 -0.38650 -0.38182 -0.37917 -0.37200 -0.36639 -0.36618 -0.36135 -0.34928 -0.34777 -0.34286 -0.33378 -0.33002 -0.31975 -0.31187 -0.28209 -0.25869 -0.25170 -0.02824 -0.01293 -0.00128 0.00899 0.01517 0.01756 0.02713 0.02961 0.03374 0.03558 0.04152 0.04406 0.05070 0.05406 0.05708 0.06336 0.06738 0.07344 0.07514 0.07582 0.08179 0.08525 0.08959 0.09299 0.09533 0.09957 0.10123 0.10520 0.10736 0.11115 0.11384 0.11545 0.12003 0.12285 0.12602 0.13025 0.13375 0.13505 0.13604 0.14405 0.14741 0.15249 0.15418 0.15929 0.16003 0.16384 0.16846 0.17278 0.17482 0.18068 0.18456 0.18599 0.18739 0.19289 0.19636 0.20010 0.20517 0.20782 0.21128 0.21572 0.21886 0.22066 0.22643 0.22768 0.23182 0.23784 0.24367 0.24658 0.25248 0.25619 0.26148 0.26533 0.26716 0.27175 0.27331 0.27621 0.28168 0.28505 0.28858 0.29482 0.29720 0.30145 0.30456 0.30758 0.31243 0.31722 0.32640 0.32957 0.33354 0.33718 0.33982 0.34705 0.35232 0.35629 0.35884 0.36181 0.36754 0.37518 0.38431 0.38995 0.39778 0.40197 0.41029 0.41730 0.42437 0.42625 0.42939 0.44198 0.44786 0.45518 0.46023 0.46862 0.47392 0.48486 0.48907 0.49572 0.49976 0.50286 0.51066 0.51144 0.52191 0.52322 0.53105 0.53819 0.54292 0.55076 0.55389 0.56988 0.57391 0.58524 0.58845 0.59475 0.60588 0.61011 0.62171 0.63121 0.64141 0.64560 0.64628 0.65553 0.65776 0.66312 0.66917 0.67596 0.67907 0.68825 0.69562 0.70338 0.70830 0.71420 0.71666 0.72330 0.73534 0.73668 0.74027 0.75025 0.75960 0.76476 0.77519 0.78028 0.78588 0.79089 0.80497 0.80901 0.82840 0.84987 0.86680 0.87291 0.89226 0.89464 0.90494 0.92106 0.92805 0.93057 0.93606 0.94021 0.95564 0.97389 0.98290 0.98384 1.00275 1.02259 1.03736 1.04288 1.04803 1.06530 1.07752 1.08130 1.08749 1.11292 1.12465 1.12780 1.13773 1.14762 1.16065 1.16870 1.17759 1.18999 1.21201 1.21815 1.22560 1.23857 1.25152 1.25989 1.26985 1.27452 1.28599 1.30548 1.31172 1.32986 1.34217 1.35235 1.36796 1.38271 1.38737 1.41266 1.42168 1.43252 1.44102 1.45504 1.45903 1.46299 1.47504 1.47973 1.49588 1.50766 1.51151 1.52423 1.53160 1.54309 1.54364 1.56043 1.56604 1.56828 1.57167 1.57567 1.58079 1.59834 1.60562 1.61111 1.62100 1.62746 1.63517 1.63692 1.64196 1.66802 1.67406 1.68217 1.68977 1.69269 1.69865 1.70302 1.71057 1.72570 1.73315 1.74753 1.76595 1.76886 1.78042 1.78750 1.79879 1.80689 1.81243 1.82812 1.82930 1.84153 1.85114 1.85402 1.85761 1.88425 1.89831 1.90428 1.92115 1.93105 1.94733 1.96500 1.97617 1.99523 2.01891 2.02767 2.05748 2.06913 2.08138 2.10006 2.11986 2.12841 2.13543 2.16789 2.17134 2.19118 2.20655 2.22839 2.23217 2.23802 2.25498 2.28109 2.28957 2.31460 2.32656 2.35659 2.36185 2.36663 2.39198 2.42318 2.44089 2.44675 2.46365 2.46980 2.47459 2.49075 2.49184 2.49431 2.50796 2.51704 2.52320 2.54618 2.55073 2.55371 2.56317 2.57369 2.57922 2.58668 2.59392 2.61641 2.62261 2.62932 2.64037 2.64218 2.65064 2.66698 2.67456 2.69408 2.69960 2.70817 2.71055 2.72179 2.74657 2.77068 2.78032 2.79275 2.79601 2.81047 2.81521 2.84893 2.85538 2.86452 2.87996 2.88995 2.91491 2.92063 2.92806 2.93747 2.93826 2.95168 2.96013 2.96792 2.97513 3.00158 3.01349 3.02876 3.04337 3.05561 3.06665 3.08669 3.09587 3.10404 3.11992 3.14470 3.17499 3.22108 3.23531 3.27014 3.29921 3.32536 3.35822 3.41802 3.46201 3.46738 3.50781 3.52526 3.60373 3.62706 3.70366 3.78265 3.78659 3.79897 3.80793 3.81056 3.81405 3.82321 3.83054 3.83246 3.83947 3.85423 3.86852 3.89411 3.99735 4.01641 4.04934 4.05901 4.19537 4.24838 4.25653 4.28207 4.87188 4.96237 4.99304 5.02686 5.05840 5.06408 5.08634 5.11909 5.17112 5.18492 5.21607 5.27564 5.32593 5.46058 5.50220 5.62720 5.80892 7.33870 9.80904 13.96979 14.00262 14.15144 23.58196 23.85823 23.89047 23.91236 23.91944 23.92674 23.97365 23.99759 24.01671 24.20861 25.92320 26.19868 26.71788 35.56719 49.88992 49.92335 49.93531 49.95268 50.05367 163.44244 215.80805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.452055 0.371171 -0.056387 -0.323213 -0.197414 -0.249610 -0.263599 0.247808 -0.201395 -0.252917 -1.077325 -0.477596 -0.449080 1.783055 -1.210714 -0.929611 -0.380503 -0.223128 0.187557 0.169046 0.196940 0.178724 0.158566 0.149174 0.160791 0.150942 0.169367 0.159981 0.183256 0.206784 0.209206 0.189240 0.207084 0.188344 0.193410 0.190839 0.189152 -0.00000 -4.3786 -2.2020 0.9918 5.0004 -125.0295 -110.5226 -127.9287 8.6482 -24.8788 5.3800 -3.8693 10.6377 -6.7684 8.6482 -24.8788 5.3800 -63.2806 -21.1852 5.6238 6.8821 -12.3456 -61.1161 14.1136 1.6760 -0.5023 8.4733 -4004.3963 -1843.1598 -1171.1392 37.2264 -298.8757 9.6657 25.9626 -96.9858 2.9107 -949.8724 -816.4272 -523.4066 18.3197 -1.3621 -3.6785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS APULGAR 2024-02-02T00:00:00.000 0 Wavefunction Phosphamidon_E CONF126 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3556301 RMSD=2.076e-10 Dipole=-1.4499603,1.3290855,-0.0383375 Quadrupole=4.0541736,10.5242874,-14.578461,-2.3144161,16.4409314,-1.4213066 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.2077571552 -2.2663921076 1.2670100345 0 2.1128283372 -0.3234132173 -0.9365085275 0 0.5077469411 -0.4908181796 -1.0127419269 0 -0.5196138266 0.5185437589 2.0719254939 0 2.2794596737 1.2415637259 -1.167053115 0 2.3762089663 -0.6465412142 0.6026899868 0 2.913324554 -1.1008275713 -1.9117311353 0 -1.9273597556 1.1568248989 0.3988823355 0 -2.0097763832 2.5274036544 0.9307976035 0 -2.7555645329 0.8437906003 -0.7773269616 0 -1.1628804819 0.2607724914 1.0471472723 0 -3.0775828198 2.6605194942 2.0143582299 0 -2.1359428837 1.3150671681 -2.0910094948 0 -1.1076256463 -1.1416960427 0.4870855486 0 -0.2412419058 -1.5323209779 -0.4471517455 0 0.0003149902 -2.8845929908 -1.0146191374 0 1.5466773198 2.2173807275 -0.3668198122 0 3.7235572783 -0.8709782722 1.1052742936 0 -1.0299610153 2.8026889113 1.3220387657 0 -2.2285603946 3.1897637705 0.0917262487 0 -2.9337051991 -0.230254998 -0.8094801387 0 -3.7267055935 1.3208000547 -0.6194030628 0 -3.1226296407 3.6942635331 2.3693442433 0 -4.064445035 2.3897140246 1.6284013239 0 -2.8474375539 2.0146232164 2.8649338654 0 -1.9537897411 2.3930548513 -2.0840408675 0 -1.1915591032 0.8034409818 -2.2817908227 0 -2.821076482 1.0974672134 -2.9157735493 0 -0.730099063 -3.6066923623 -0.6538868994 0 -0.0488708099 -2.8347735962 -2.1060905225 0 1.0007092497 -3.2382566753 -0.742808826 0 1.996226353 3.181065341 -0.5976108913 0 1.6543419388 1.994768513 0.6950466112 0 0.49720476 2.2082530009 -0.6585758232 0 4.3361332942 0.0201513047 0.9541660675 0 4.170935272 -1.7317621868 0.6062079186 0 3.6090293517 -1.0689293067 2.1690751515 Gaussian 16 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2078,-2.2664,1.267;2.1128,-.3234,-.9365;.5077,-.4908,-1.0127;-.5196,.5185,2.0719;2.2795,1.2416,-1.1671;2.3762,-.6465,.6027;2.9133,-1.1008,-1.9117;-1.9274,1.1568,.3989;-2.0098,2.5274,.9308;-2.7556,.8438,-.7773;-1.1629,.2608,1.0471;-3.0776,2.6605,2.0144;-2.1359,1.3151,-2.091;-1.1076,-1.1417,.4871;-.2412,-1.5323,-.4472;.0003,-2.8846,-1.0146;1.5467,2.2174,-.3668;3.7236,-.871,1.1053;-1.03,2.8027,1.322;-2.2286,3.1898,.0917;-2.9337,-.2303,-.8095;-3.7267,1.3208,-.6194;-3.1226,3.6943,2.3693;-4.0644,2.3897,1.6284;-2.8474,2.0146,2.8649;-1.9538,2.3931,-2.084;-1.1916,.8034,-2.2818;-2.8211,1.0975,-2.9158;-.7301,-3.6067,-.6539;-.0489,-2.8348,-2.1061;1.0007,-3.2383,-.7428;1.9962,3.1811,-.5976;1.6543,1.9948,.695;.4972,2.2083,-.6586;4.3361,.0202,.9542;4.1709,-1.7318,.6062;3.609,-1.0689,2.1691; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_E/gaussian/octanol/ #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 Phosphamidon_E CONF126 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 544 A 526 A 526 831 544 79 79 1862.4563500048 37 37 37 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 -0.0460870506 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.224760 0.000000 3.965337 1.615587 0.000000 3.354636 4.085256 3.404329 0.000000 6.193992 1.590619 2.482725 4.341492 0.000000 4.906932 1.594651 2.474878 3.449908 2.589651 0.000000 6.139089 1.481967 2.639526 5.502449 2.538332 2.610974 0.000000 3.542694 4.505274 3.261465 2.277768 4.489617 4.670586 5.819635 0.000000 4.809648 5.348818 4.384625 2.749232 4.944887 5.423878 6.743957 1.472485 0.000000 3.762000 5.008887 3.533526 3.636413 5.065726 5.519115 6.099567 1.472203 2.511661 0.000000 2.743477 3.873814 2.756633 1.237097 4.208841 3.680477 5.217697 1.344465 2.422475 2.491036 0.000000 5.058615 6.674716 5.652332 3.336852 6.390048 6.532481 8.090295 2.488749 1.527100 3.346297 3.218753 0.000000 4.910021 4.697824 3.378310 4.536187 4.511638 5.609228 5.600338 2.503619 3.258373 1.527021 3.450567 4.421648 0.000000 1.755993 3.614904 2.298381 2.369361 4.459647 3.520745 4.682311 2.441914 3.804346 2.873430 1.511172 4.546442 3.706710 0.000000 2.710054 2.691203 1.402000 3.260259 3.816626 2.955981 3.504635 3.284855 4.637653 3.475160 2.509488 5.628834 3.794704 1.332669 0.000000 3.234747 3.320912 2.446967 4.623681 4.716239 3.642724 3.531608 4.695421 6.092193 4.642416 3.936652 7.028259 4.833152 2.553495 1.486273 0.000000 6.072018 2.664715 2.971689 3.619818 1.459302 3.135302 3.907043 3.712144 3.798459 4.534815 3.628956 5.220169 4.165176 4.365533 4.154921 5.370383 0.000000 6.095394 2.657659 3.869360 4.568335 3.422240 1.455442 3.132352 6.045150 6.667125 6.961583 5.016125 7.717086 7.023444 4.878091 4.308948 4.734039 4.055099 0.000000 5.204403 4.975005 4.320062 2.457662 4.425489 4.900678 6.422166 2.089596 1.090362 3.349974 2.560190 2.166166 3.883956 4.032537 4.748097 6.234309 3.135904 6.011552 0.000000 5.581340 5.678674 4.717405 3.738596 5.069739 6.015166 6.990136 2.077957 1.091159 2.556673 3.259984 2.167361 2.878785 4.491586 5.151496 6.564274 3.925330 7.276305 1.760720 0.000000 2.997443 5.048992 3.457282 3.832889 5.428738 5.510237 6.013369 2.096869 3.389232 1.089193 2.612277 4.043679 2.160269 2.417928 3.012643 3.961826 5.124519 6.956720 4.167297 3.606374 0.000000 4.328245 6.074879 4.622474 4.262898 6.031602 6.527596 7.185012 2.073991 2.608996 1.093432 3.236394 3.025377 2.167068 3.761354 4.507597 5.633135 5.355018 7.955176 3.638354 2.498633 1.752356 0.000000 6.130379 7.381085 6.490998 4.116958 6.906838 7.225018 8.817780 3.427825 2.160884 4.261628 4.168655 1.093925 5.150620 5.566834 6.599411 8.030277 5.609831 8.325238 2.504200 2.498284 5.053955 3.864045 0.000000 5.025656 7.217931 6.014819 4.032843 7.026944 7.193953 8.567712 2.756604 2.174229 3.144929 3.645453 1.093707 4.325275 4.745128 5.857232 7.164227 5.957793 8.459241 3.077743 2.524267 3.753142 2.511826 1.771401 0.000000 4.614070 6.672452 5.707089 2.878520 6.568075 6.283791 8.106105 2.768352 2.169217 3.826925 3.036128 1.092533 5.055391 4.317807 5.508446 6.867528 5.458350 7.389254 2.510935 3.074841 4.306767 3.659933 1.772719 1.775053 0.000000 5.744953 5.023287 3.939996 4.779405 4.481874 5.933511 5.993806 2.773783 3.018350 2.179579 3.869949 4.258089 1.093291 4.452095 4.584845 5.728504 3.902945 7.284086 3.552835 2.333282 3.076767 2.537346 4.784555 4.270492 5.043230 0.000000 4.801096 3.741465 2.484599 4.414467 3.671861 4.811616 4.540182 2.802194 3.736610 2.170519 3.373002 5.046060 1.090880 3.384860 3.118459 4.077730 3.628261 6.199537 4.124402 3.521859 2.504256 3.075412 5.806802 5.104835 5.540548 1.773971 0.000000 5.402535 5.502709 4.150331 5.523497 5.393909 6.514056 6.222858 3.433540 4.183185 2.154437 4.376576 5.178332 1.094072 4.419187 4.434572 5.237503 5.179638 7.929428 4.906621 3.711312 2.492389 2.478580 5.896334 4.885222 5.853072 1.767063 1.773052 0.000000 2.769427 4.352245 3.371900 4.948932 5.729430 4.471088 4.597398 5.023231 6.463430 4.891272 4.247129 7.204732 5.316525 2.742362 2.141200 1.088605 6.259868 5.514874 6.713745 6.999510 4.034900 5.767237 8.256397 7.230739 6.961639 6.288062 4.723589 5.622938 0.000000 4.044954 3.513943 2.645631 5.377932 4.787425 4.243450 3.437869 5.073112 6.466899 4.756431 4.557009 7.506626 4.645135 3.272925 2.117892 1.093714 5.576298 5.329218 6.670502 6.773219 4.097192 5.745041 8.491516 7.574070 7.487303 5.564117 3.817488 4.878855 1.780120 0.000000 3.908727 3.125802 2.804335 4.934335 4.678031 3.227903 3.097270 5.403128 6.716161 5.547422 4.486454 7.683098 5.691133 3.217652 2.130745 1.095330 5.495765 4.053803 6.699272 7.241828 4.952993 6.568765 8.645650 7.934260 7.444245 6.499203 4.848693 6.174652 1.771821 1.767188 0.000000 7.129171 3.522757 3.983796 4.532648 2.041115 4.029352 4.571935 4.526044 4.337207 5.298553 4.605789 5.730348 4.773574 5.431089 5.219666 6.399201 1.088139 4.722557 3.603614 4.280664 5.998852 6.017725 5.938761 6.504852 6.067197 4.293374 4.318742 5.737740 7.315031 6.530563 6.497679 0.000000 5.779311 2.871611 3.226354 2.966668 2.103688 2.739733 4.238283 3.690318 3.710127 4.789563 3.326779 4.957310 4.752932 4.184390 4.163918 5.428345 1.090279 3.558433 2.872514 4.107181 5.316437 5.580115 5.339571 5.807896 4.997482 4.571714 4.287187 5.820012 6.235507 5.837104 5.466188 1.787498 0.000000 5.571997 3.016093 2.722229 3.368186 2.090328 3.642979 4.284629 2.846442 2.985451 3.529358 3.075395 4.486449 3.127797 3.887181 3.818625 5.129400 1.089311 4.796059 2.570685 2.992676 4.211916 4.316309 4.947699 5.106059 4.862021 2.841386 2.731345 4.164106 5.943054 5.274999 5.470382 1.788057 1.793554 0.000000 6.938923 2.938668 4.334323 5.007600 3.197081 2.099838 3.390331 6.389970 6.823301 7.346334 5.505061 7.940953 7.268953 5.585926 5.032517 5.577901 3.788652 1.091877 6.055808 7.340671 7.484898 8.317282 8.434155 8.754378 7.696275 7.377297 6.452933 8.207478 6.434791 6.061685 4.962056 4.227831 3.340398 4.703839 0.000000 6.435076 2.932444 4.192838 5.404947 3.944972 2.097322 2.884386 6.751009 7.513125 7.518247 5.710885 8.591626 7.505655 5.312775 4.540556 4.620625 4.840376 1.090946 6.937073 8.089478 7.398284 8.555290 9.259940 9.265686 8.270115 7.858996 6.597283 8.324489 5.396604 5.136143 3.760280 5.505853 4.497573 5.533506 1.793758 0.000000 6.006883 3.526905 4.480639 4.424387 4.270350 2.037602 4.139807 6.224080 6.785125 7.269652 5.079168 7.657905 7.538996 5.008115 4.678030 5.143478 4.635072 1.088105 6.101404 7.518597 7.237578 8.203623 8.248839 8.434261 7.188775 7.811484 6.808937 8.479105 5.765188 5.897074 4.470837 5.321479 3.921710 5.330946 1.786276 1.788195 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6126,2.8573,-.5936;2.3411,-.4235,.3567;.9274,.1791,.8553;-1.0756,-.1976,-1.8715;2.0882,-1.987,.5027;2.3028,-.0395,-1.1906;3.5492,-.0001,1.1033;-2.1543,-.5745,.0989;-2.7664,-1.8087,-.4211;-2.5381,-.1574,1.4576;-1.3421,.1296,-.7086;-4.0571,-1.5313,-1.1886;-1.7836,-.9086,2.5523;-.7387,1.3991,-.1537;.4057,1.4386,.5281;1.168,2.6072,1.0402;.9268,-2.6358,-.0971;3.49,-.1543,-2.0247;-2.0391,-2.3084,-1.0616;-2.9588,-2.4612,.432;-2.3767,.9151,1.5578;-3.6145,-.3253,1.5505;-4.4916,-2.4714,-1.5408;-4.7935,-1.0334,-.5514;-3.8618,-.8966,-2.0562;-1.9363,-1.9885,2.4753;-.7136,-.7034,2.4989;-2.1497,-.5887,3.5324;.619,3.5366,.8991;1.3752,2.4676,2.105;2.1296,2.6908,.5226;1.1131,-3.7045,-.0126;.8319,-2.3505,-1.1451;.032,-2.3611,.4602;3.8288,-1.1917,-2.0584;4.2801,.4939,-1.6428;3.1822,.17,-3.0167; 0.4546109 0.2714760 0.2294274 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= 526 RedAO= T EigKep= 1.57D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 541 541 541 541 541 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35563007765 -1625.35563007756 0.000000000092 -1625.35563008 2 1.620393666819e+03 -7.557044892432e+03 2.448880680020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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 4.8927 253.40 0.0036 0.000 78 80 0.25588 79 80 0.63274 79 81 -0.10906 -1625.17582545 2 Singlet-A 5.5387 223.85 0.0116 0.000 77 80 0.65516 79 80 -0.11347 3 Singlet-A 5.5939 221.64 0.1073 0.000 78 80 0.59486 78 81 0.26317 79 80 -0.21683 4 Singlet-A 5.7437 215.86 0.0987 0.000 77 81 0.13764 78 80 0.21429 78 81 -0.44670 79 81 0.47760 5 Singlet-A 6.0715 204.21 0.0564 0.000 77 81 0.19336 78 80 -0.10090 78 81 0.31318 79 81 0.28552 79 82 0.48442 6 Singlet-A 6.1480 201.67 0.0769 0.000 77 81 -0.32461 78 81 -0.27142 78 82 0.12025 79 80 -0.12583 79 81 -0.21136 79 82 0.45755 7 Singlet-A 6.3525 195.17 0.0059 0.000 78 82 0.57356 78 83 0.21137 79 83 -0.31235 8 Singlet-A 6.3955 193.86 0.0555 0.000 77 80 -0.13058 77 81 -0.26369 78 81 0.12427 78 82 0.23408 79 81 0.17669 79 82 -0.11534 79 83 0.41734 79 84 0.25759 79 85 0.11143 9 Singlet-A 6.5043 190.62 0.1854 0.000 77 81 0.43994 78 81 -0.13692 78 82 0.23250 78 83 -0.20103 79 81 -0.23389 79 83 0.31425 10 Singlet-A 6.5636 188.90 0.0450 0.000 77 81 0.19261 78 82 -0.15345 78 83 0.41937 79 81 -0.11730 79 83 -0.11856 79 84 0.39533 79 86 0.10101 PT11935.300S Fri Feb 2 21:52:41 2024 -101.56924 -77.21312 -19.18131 -19.16811 -19.16650 -19.10485 -19.10235 -14.35530 -10.29113 -10.26630 -10.24286 -10.22723 -10.22572 -10.20819 -10.20330 -10.17690 -10.15808 -10.15779 -9.48359 -7.24832 -7.23832 -7.23808 -6.69294 -4.85568 -4.85519 -4.85323 -1.12410 -1.06645 -1.05178 -1.05094 -0.98995 -0.94860 -0.89021 -0.79669 -0.77290 -0.75541 -0.73230 -0.71830 -0.71219 -0.65728 -0.64364 -0.62979 -0.57759 -0.55580 -0.53702 -0.52998 -0.50635 -0.49340 -0.49157 -0.48158 -0.46714 -0.46494 -0.45480 -0.44815 -0.44624 -0.44197 -0.43619 -0.42686 -0.42127 -0.40622 -0.40107 -0.39385 -0.38650 -0.38182 -0.37917 -0.37200 -0.36639 -0.36618 -0.36135 -0.34928 -0.34777 -0.34286 -0.33378 -0.33002 -0.31975 -0.31187 -0.28209 -0.25869 -0.25170 -0.02824 -0.01293 -0.00128 0.00899 0.01517 0.01756 0.02713 0.02961 0.03374 0.03558 0.04152 0.04406 0.05070 0.05406 0.05708 0.06336 0.06738 0.07344 0.07514 0.07582 0.08179 0.08525 0.08959 0.09299 0.09533 0.09957 0.10123 0.10520 0.10736 0.11115 0.11384 0.11545 0.12003 0.12285 0.12602 0.13025 0.13375 0.13505 0.13604 0.14405 0.14741 0.15249 0.15418 0.15929 0.16003 0.16384 0.16846 0.17278 0.17482 0.18068 0.18456 0.18599 0.18739 0.19289 0.19636 0.20010 0.20517 0.20782 0.21128 0.21572 0.21886 0.22066 0.22643 0.22768 0.23182 0.23784 0.24367 0.24658 0.25248 0.25619 0.26148 0.26533 0.26716 0.27175 0.27331 0.27621 0.28168 0.28505 0.28858 0.29482 0.29720 0.30145 0.30456 0.30758 0.31243 0.31722 0.32640 0.32957 0.33354 0.33718 0.33982 0.34705 0.35232 0.35629 0.35884 0.36181 0.36754 0.37518 0.38431 0.38995 0.39778 0.40197 0.41029 0.41730 0.42437 0.42625 0.42939 0.44198 0.44786 0.45518 0.46023 0.46862 0.47392 0.48486 0.48907 0.49572 0.49976 0.50286 0.51066 0.51144 0.52191 0.52322 0.53105 0.53819 0.54292 0.55076 0.55389 0.56988 0.57391 0.58524 0.58845 0.59475 0.60588 0.61011 0.62171 0.63121 0.64141 0.64560 0.64628 0.65553 0.65776 0.66312 0.66917 0.67596 0.67907 0.68825 0.69562 0.70338 0.70830 0.71420 0.71666 0.72330 0.73534 0.73668 0.74027 0.75025 0.75960 0.76476 0.77519 0.78028 0.78588 0.79089 0.80497 0.80901 0.82840 0.84987 0.86680 0.87291 0.89226 0.89464 0.90494 0.92106 0.92805 0.93057 0.93606 0.94021 0.95564 0.97389 0.98290 0.98384 1.00275 1.02259 1.03736 1.04288 1.04803 1.06530 1.07752 1.08130 1.08749 1.11292 1.12465 1.12780 1.13773 1.14762 1.16065 1.16870 1.17759 1.18999 1.21201 1.21815 1.22560 1.23857 1.25152 1.25989 1.26985 1.27452 1.28599 1.30548 1.31172 1.32986 1.34217 1.35235 1.36796 1.38271 1.38737 1.41266 1.42168 1.43252 1.44102 1.45504 1.45903 1.46299 1.47504 1.47973 1.49588 1.50766 1.51151 1.52423 1.53160 1.54309 1.54364 1.56043 1.56604 1.56828 1.57167 1.57567 1.58079 1.59834 1.60562 1.61111 1.62100 1.62746 1.63517 1.63692 1.64196 1.66802 1.67406 1.68217 1.68977 1.69269 1.69865 1.70302 1.71057 1.72570 1.73315 1.74753 1.76595 1.76886 1.78042 1.78750 1.79879 1.80689 1.81243 1.82812 1.82930 1.84153 1.85114 1.85402 1.85761 1.88425 1.89831 1.90428 1.92115 1.93105 1.94733 1.96500 1.97617 1.99523 2.01891 2.02767 2.05748 2.06913 2.08138 2.10006 2.11986 2.12841 2.13543 2.16789 2.17134 2.19118 2.20655 2.22839 2.23217 2.23802 2.25498 2.28109 2.28957 2.31460 2.32656 2.35659 2.36185 2.36663 2.39198 2.42318 2.44089 2.44675 2.46365 2.46980 2.47459 2.49075 2.49184 2.49431 2.50796 2.51704 2.52320 2.54618 2.55073 2.55371 2.56317 2.57369 2.57922 2.58668 2.59392 2.61641 2.62261 2.62932 2.64037 2.64218 2.65064 2.66698 2.67456 2.69408 2.69960 2.70817 2.71055 2.72179 2.74657 2.77068 2.78032 2.79275 2.79601 2.81047 2.81521 2.84893 2.85538 2.86452 2.87996 2.88995 2.91491 2.92063 2.92806 2.93747 2.93826 2.95168 2.96013 2.96792 2.97513 3.00158 3.01349 3.02876 3.04337 3.05561 3.06665 3.08669 3.09587 3.10404 3.11992 3.14470 3.17499 3.22108 3.23531 3.27014 3.29921 3.32536 3.35822 3.41802 3.46201 3.46738 3.50781 3.52526 3.60373 3.62706 3.70366 3.78265 3.78659 3.79897 3.80793 3.81056 3.81405 3.82321 3.83054 3.83246 3.83947 3.85423 3.86852 3.89411 3.99735 4.01641 4.04934 4.05901 4.19537 4.24838 4.25653 4.28207 4.87188 4.96237 4.99304 5.02686 5.05840 5.06408 5.08634 5.11909 5.17112 5.18492 5.21607 5.27564 5.32593 5.46058 5.50220 5.62720 5.80892 7.33870 9.80904 13.96979 14.00262 14.15144 23.58196 23.85823 23.89047 23.91236 23.91944 23.92674 23.97365 23.99759 24.01671 24.20861 25.92320 26.19868 26.71788 35.56719 49.88992 49.92335 49.93531 49.95268 50.05367 163.44244 215.80805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.452055 0.371171 -0.056387 -0.323213 -0.197414 -0.249610 -0.263599 0.247808 -0.201395 -0.252917 -1.077325 -0.477596 -0.449080 1.783055 -1.210714 -0.929611 -0.380503 -0.223128 0.187557 0.169046 0.196940 0.178724 0.158566 0.149174 0.160791 0.150942 0.169367 0.159981 0.183256 0.206784 0.209206 0.189240 0.207084 0.188344 0.193410 0.190839 0.189152 -0.00000 -4.3786 -2.2020 0.9918 5.0004 -125.0295 -110.5226 -127.9287 8.6482 -24.8788 5.3800 -3.8693 10.6377 -6.7684 8.6482 -24.8788 5.3800 -63.2806 -21.1852 5.6238 6.8821 -12.3456 -61.1161 14.1136 1.6760 -0.5023 8.4733 -4004.3963 -1843.1598 -1171.1392 37.2264 -298.8757 9.6657 25.9626 -96.9858 2.9107 -949.8724 -816.4272 -523.4066 18.3197 -1.3621 -3.6785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS APULGAR 2024-02-02T00:00:00.000 0 Electronic spectrum Phosphamidon_E CONF126 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3556301 RMSD=1.683e-10 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.2077571552 -2.2663921076 1.2670100345 0 2.1128283372 -0.3234132173 -0.9365085275 0 0.5077469411 -0.4908181796 -1.0127419269 0 -0.5196138266 0.5185437589 2.0719254939 0 2.2794596737 1.2415637259 -1.167053115 0 2.3762089663 -0.6465412142 0.6026899868 0 2.913324554 -1.1008275713 -1.9117311353 0 -1.9273597556 1.1568248989 0.3988823355 0 -2.0097763832 2.5274036544 0.9307976035 0 -2.7555645329 0.8437906003 -0.7773269616 0 -1.1628804819 0.2607724914 1.0471472723 0 -3.0775828198 2.6605194942 2.0143582299 0 -2.1359428837 1.3150671681 -2.0910094948 0 -1.1076256463 -1.1416960427 0.4870855486 0 -0.2412419058 -1.5323209779 -0.4471517455 0 0.0003149902 -2.8845929908 -1.0146191374 0 1.5466773198 2.2173807275 -0.3668198122 0 3.7235572783 -0.8709782722 1.1052742936 0 -1.0299610153 2.8026889113 1.3220387657 0 -2.2285603946 3.1897637705 0.0917262487 0 -2.9337051991 -0.230254998 -0.8094801387 0 -3.7267055935 1.3208000547 -0.6194030628 0 -3.1226296407 3.6942635331 2.3693442433 0 -4.064445035 2.3897140246 1.6284013239 0 -2.8474375539 2.0146232164 2.8649338654 0 -1.9537897411 2.3930548513 -2.0840408675 0 -1.1915591032 0.8034409818 -2.2817908227 0 -2.821076482 1.0974672134 -2.9157735493 0 -0.730099063 -3.6066923623 -0.6538868994 0 -0.0488708099 -2.8347735962 -2.1060905225 0 1.0007092497 -3.2382566753 -0.742808826 0 1.996226353 3.181065341 -0.5976108913 0 1.6543419388 1.994768513 0.6950466112 0 0.49720476 2.2082530009 -0.6585758232 0 4.3361332942 0.0201513047 0.9541660675 0 4.170935272 -1.7317621868 0.6062079186 0 3.6090293517 -1.0689293067 2.1690751515 Gaussian 16 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2078,-2.2664,1.267;2.1128,-.3234,-.9365;.5077,-.4908,-1.0127;-.5196,.5185,2.0719;2.2795,1.2416,-1.1671;2.3762,-.6465,.6027;2.9133,-1.1008,-1.9117;-1.9274,1.1568,.3989;-2.0098,2.5274,.9308;-2.7556,.8438,-.7773;-1.1629,.2608,1.0471;-3.0776,2.6605,2.0144;-2.1359,1.3151,-2.091;-1.1076,-1.1417,.4871;-.2412,-1.5323,-.4472;.0003,-2.8846,-1.0146;1.5467,2.2174,-.3668;3.7236,-.871,1.1053;-1.03,2.8027,1.322;-2.2286,3.1898,.0917;-2.9337,-.2303,-.8095;-3.7267,1.3208,-.6194;-3.1226,3.6943,2.3693;-4.0644,2.3897,1.6284;-2.8474,2.0146,2.8649;-1.9538,2.3931,-2.084;-1.1916,.8034,-2.2818;-2.8211,1.0975,-2.9158;-.7301,-3.6067,-.6539;-.0489,-2.8348,-2.1061;1.0007,-3.2383,-.7428;1.9962,3.1811,-.5976;1.6543,1.9948,.695;.4972,2.2083,-.6586;4.3361,.0202,.9542;4.1709,-1.7318,.6062;3.609,-1.0689,2.1691; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_E/gaussian/octanol/ #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 Phosphamidon_E CONF126 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 997 A 889 A 889 1284 997 79 79 1862.4563500048 37 37 37 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 -0.0460870506 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.224760 0.000000 3.965337 1.615587 0.000000 3.354636 4.085256 3.404329 0.000000 6.193992 1.590619 2.482725 4.341492 0.000000 4.906932 1.594651 2.474878 3.449908 2.589651 0.000000 6.139089 1.481967 2.639526 5.502449 2.538332 2.610974 0.000000 3.542694 4.505274 3.261465 2.277768 4.489617 4.670586 5.819635 0.000000 4.809648 5.348818 4.384625 2.749232 4.944887 5.423878 6.743957 1.472485 0.000000 3.762000 5.008887 3.533526 3.636413 5.065726 5.519115 6.099567 1.472203 2.511661 0.000000 2.743477 3.873814 2.756633 1.237097 4.208841 3.680477 5.217697 1.344465 2.422475 2.491036 0.000000 5.058615 6.674716 5.652332 3.336852 6.390048 6.532481 8.090295 2.488749 1.527100 3.346297 3.218753 0.000000 4.910021 4.697824 3.378310 4.536187 4.511638 5.609228 5.600338 2.503619 3.258373 1.527021 3.450567 4.421648 0.000000 1.755993 3.614904 2.298381 2.369361 4.459647 3.520745 4.682311 2.441914 3.804346 2.873430 1.511172 4.546442 3.706710 0.000000 2.710054 2.691203 1.402000 3.260259 3.816626 2.955981 3.504635 3.284855 4.637653 3.475160 2.509488 5.628834 3.794704 1.332669 0.000000 3.234747 3.320912 2.446967 4.623681 4.716239 3.642724 3.531608 4.695421 6.092193 4.642416 3.936652 7.028259 4.833152 2.553495 1.486273 0.000000 6.072018 2.664715 2.971689 3.619818 1.459302 3.135302 3.907043 3.712144 3.798459 4.534815 3.628956 5.220169 4.165176 4.365533 4.154921 5.370383 0.000000 6.095394 2.657659 3.869360 4.568335 3.422240 1.455442 3.132352 6.045150 6.667125 6.961583 5.016125 7.717086 7.023444 4.878091 4.308948 4.734039 4.055099 0.000000 5.204403 4.975005 4.320062 2.457662 4.425489 4.900678 6.422166 2.089596 1.090362 3.349974 2.560190 2.166166 3.883956 4.032537 4.748097 6.234309 3.135904 6.011552 0.000000 5.581340 5.678674 4.717405 3.738596 5.069739 6.015166 6.990136 2.077957 1.091159 2.556673 3.259984 2.167361 2.878785 4.491586 5.151496 6.564274 3.925330 7.276305 1.760720 0.000000 2.997443 5.048992 3.457282 3.832889 5.428738 5.510237 6.013369 2.096869 3.389232 1.089193 2.612277 4.043679 2.160269 2.417928 3.012643 3.961826 5.124519 6.956720 4.167297 3.606374 0.000000 4.328245 6.074879 4.622474 4.262898 6.031602 6.527596 7.185012 2.073991 2.608996 1.093432 3.236394 3.025377 2.167068 3.761354 4.507597 5.633135 5.355018 7.955176 3.638354 2.498633 1.752356 0.000000 6.130379 7.381085 6.490998 4.116958 6.906838 7.225018 8.817780 3.427825 2.160884 4.261628 4.168655 1.093925 5.150620 5.566834 6.599411 8.030277 5.609831 8.325238 2.504200 2.498284 5.053955 3.864045 0.000000 5.025656 7.217931 6.014819 4.032843 7.026944 7.193953 8.567712 2.756604 2.174229 3.144929 3.645453 1.093707 4.325275 4.745128 5.857232 7.164227 5.957793 8.459241 3.077743 2.524267 3.753142 2.511826 1.771401 0.000000 4.614070 6.672452 5.707089 2.878520 6.568075 6.283791 8.106105 2.768352 2.169217 3.826925 3.036128 1.092533 5.055391 4.317807 5.508446 6.867528 5.458350 7.389254 2.510935 3.074841 4.306767 3.659933 1.772719 1.775053 0.000000 5.744953 5.023287 3.939996 4.779405 4.481874 5.933511 5.993806 2.773783 3.018350 2.179579 3.869949 4.258089 1.093291 4.452095 4.584845 5.728504 3.902945 7.284086 3.552835 2.333282 3.076767 2.537346 4.784555 4.270492 5.043230 0.000000 4.801096 3.741465 2.484599 4.414467 3.671861 4.811616 4.540182 2.802194 3.736610 2.170519 3.373002 5.046060 1.090880 3.384860 3.118459 4.077730 3.628261 6.199537 4.124402 3.521859 2.504256 3.075412 5.806802 5.104835 5.540548 1.773971 0.000000 5.402535 5.502709 4.150331 5.523497 5.393909 6.514056 6.222858 3.433540 4.183185 2.154437 4.376576 5.178332 1.094072 4.419187 4.434572 5.237503 5.179638 7.929428 4.906621 3.711312 2.492389 2.478580 5.896334 4.885222 5.853072 1.767063 1.773052 0.000000 2.769427 4.352245 3.371900 4.948932 5.729430 4.471088 4.597398 5.023231 6.463430 4.891272 4.247129 7.204732 5.316525 2.742362 2.141200 1.088605 6.259868 5.514874 6.713745 6.999510 4.034900 5.767237 8.256397 7.230739 6.961639 6.288062 4.723589 5.622938 0.000000 4.044954 3.513943 2.645631 5.377932 4.787425 4.243450 3.437869 5.073112 6.466899 4.756431 4.557009 7.506626 4.645135 3.272925 2.117892 1.093714 5.576298 5.329218 6.670502 6.773219 4.097192 5.745041 8.491516 7.574070 7.487303 5.564117 3.817488 4.878855 1.780120 0.000000 3.908727 3.125802 2.804335 4.934335 4.678031 3.227903 3.097270 5.403128 6.716161 5.547422 4.486454 7.683098 5.691133 3.217652 2.130745 1.095330 5.495765 4.053803 6.699272 7.241828 4.952993 6.568765 8.645650 7.934260 7.444245 6.499203 4.848693 6.174652 1.771821 1.767188 0.000000 7.129171 3.522757 3.983796 4.532648 2.041115 4.029352 4.571935 4.526044 4.337207 5.298553 4.605789 5.730348 4.773574 5.431089 5.219666 6.399201 1.088139 4.722557 3.603614 4.280664 5.998852 6.017725 5.938761 6.504852 6.067197 4.293374 4.318742 5.737740 7.315031 6.530563 6.497679 0.000000 5.779311 2.871611 3.226354 2.966668 2.103688 2.739733 4.238283 3.690318 3.710127 4.789563 3.326779 4.957310 4.752932 4.184390 4.163918 5.428345 1.090279 3.558433 2.872514 4.107181 5.316437 5.580115 5.339571 5.807896 4.997482 4.571714 4.287187 5.820012 6.235507 5.837104 5.466188 1.787498 0.000000 5.571997 3.016093 2.722229 3.368186 2.090328 3.642979 4.284629 2.846442 2.985451 3.529358 3.075395 4.486449 3.127797 3.887181 3.818625 5.129400 1.089311 4.796059 2.570685 2.992676 4.211916 4.316309 4.947699 5.106059 4.862021 2.841386 2.731345 4.164106 5.943054 5.274999 5.470382 1.788057 1.793554 0.000000 6.938923 2.938668 4.334323 5.007600 3.197081 2.099838 3.390331 6.389970 6.823301 7.346334 5.505061 7.940953 7.268953 5.585926 5.032517 5.577901 3.788652 1.091877 6.055808 7.340671 7.484898 8.317282 8.434155 8.754378 7.696275 7.377297 6.452933 8.207478 6.434791 6.061685 4.962056 4.227831 3.340398 4.703839 0.000000 6.435076 2.932444 4.192838 5.404947 3.944972 2.097322 2.884386 6.751009 7.513125 7.518247 5.710885 8.591626 7.505655 5.312775 4.540556 4.620625 4.840376 1.090946 6.937073 8.089478 7.398284 8.555290 9.259940 9.265686 8.270115 7.858996 6.597283 8.324489 5.396604 5.136143 3.760280 5.505853 4.497573 5.533506 1.793758 0.000000 6.006883 3.526905 4.480639 4.424387 4.270350 2.037602 4.139807 6.224080 6.785125 7.269652 5.079168 7.657905 7.538996 5.008115 4.678030 5.143478 4.635072 1.088105 6.101404 7.518597 7.237578 8.203623 8.248839 8.434261 7.188775 7.811484 6.808937 8.479105 5.765188 5.897074 4.470837 5.321479 3.921710 5.330946 1.786276 1.788195 0.000000 C10H19ClNO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6126,2.8573,-.5936;2.3411,-.4235,.3567;.9274,.1791,.8553;-1.0756,-.1976,-1.8715;2.0882,-1.987,.5027;2.3028,-.0395,-1.1906;3.5492,-.0001,1.1033;-2.1543,-.5745,.0989;-2.7664,-1.8087,-.4211;-2.5381,-.1574,1.4576;-1.3421,.1296,-.7086;-4.0571,-1.5313,-1.1886;-1.7836,-.9086,2.5523;-.7387,1.3991,-.1537;.4057,1.4386,.5281;1.168,2.6072,1.0402;.9268,-2.6358,-.0971;3.49,-.1543,-2.0247;-2.0391,-2.3084,-1.0616;-2.9588,-2.4612,.432;-2.3767,.9151,1.5578;-3.6145,-.3253,1.5505;-4.4916,-2.4714,-1.5408;-4.7935,-1.0334,-.5514;-3.8618,-.8966,-2.0562;-1.9363,-1.9885,2.4753;-.7136,-.7034,2.4989;-2.1497,-.5887,3.5324;.619,3.5366,.8991;1.3752,2.4676,2.105;2.1296,2.6908,.5226;1.1131,-3.7045,-.0126;.8319,-2.3505,-1.1451;.032,-2.3611,.4602;3.8288,-1.1917,-2.0584;4.2801,.4939,-1.6428;3.1822,.17,-3.0167; 0.4546109 0.2714760 0.2294274 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= 889 RedAO= T EigKep= 2.27D-06 NBF= 889 NBsUse= 888 1.00D-06 EigRej= 7.99D-07 NBFU= 888 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= 983 983 983 983 983 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.36075575151 -1625.45496669750 -0.094210945986 -1625.45450761253 0.000459084965 -1625.45666959614 -0.002161983612 -1625.45674257234 -0.000072976196 -1625.45675115087 -0.000008578533 -1625.45675261682 -0.000001465948 -1625.45675268875 -0.000000071926 -1625.45675271619 -0.000000027448 -1625.45675271716 -0.000000000965 -1625.45675271712 0.000000000035 -1625.45675271714 -0.000000000018 -1625.45675272 12 1.620076359651e+03 -7.557467910607e+03 2.449519882724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322615500 LenY= 11321620494 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. PT10696.900S Fri Feb 2 22:18:48 2024 -101.56687 -77.19334 -19.17940 -19.16607 -19.16440 -19.10103 -19.10089 -14.35402 -10.28795 -10.26373 -10.23997 -10.22453 -10.22330 -10.20658 -10.20163 -10.17504 -10.15699 -10.15655 -9.48131 -7.24532 -7.23643 -7.23618 -6.66897 -4.83239 -4.83175 -4.82919 -1.11566 -1.06062 -1.04783 -1.04493 -0.98078 -0.94617 -0.88646 -0.79309 -0.77181 -0.75398 -0.72793 -0.71618 -0.70867 -0.65509 -0.64268 -0.62574 -0.57496 -0.55165 -0.53304 -0.52816 -0.50386 -0.49161 -0.48965 -0.47940 -0.46551 -0.46352 -0.45328 -0.44712 -0.44485 -0.44050 -0.43426 -0.42545 -0.41898 -0.40481 -0.40009 -0.39344 -0.38490 -0.38066 -0.37761 -0.37129 -0.36585 -0.36456 -0.35950 -0.34891 -0.34730 -0.34153 -0.33271 -0.32894 -0.31836 -0.31095 -0.28096 -0.25819 -0.25070 -0.02754 -0.01309 -0.00168 0.00852 0.01437 0.01649 0.02630 0.02894 0.03226 0.03477 0.04041 0.04285 0.04973 0.05310 0.05599 0.06168 0.06511 0.07212 0.07255 0.07543 0.07938 0.08367 0.08817 0.09131 0.09447 0.09739 0.10060 0.10317 0.10560 0.10763 0.11224 0.11463 0.11844 0.11991 0.12425 0.12818 0.13108 0.13211 0.13355 0.14225 0.14401 0.14886 0.15142 0.15590 0.15642 0.16085 0.16554 0.16855 0.17016 0.17607 0.17831 0.18194 0.18301 0.18969 0.19135 0.19597 0.19955 0.20151 0.20564 0.20915 0.21327 0.21572 0.21754 0.22116 0.22587 0.23012 0.23250 0.23798 0.24323 0.24616 0.25246 0.25452 0.25680 0.25884 0.26080 0.26368 0.27107 0.27470 0.27757 0.28078 0.28324 0.28826 0.29084 0.29285 0.29460 0.29840 0.30328 0.30583 0.31179 0.31844 0.32199 0.32299 0.32664 0.32980 0.33109 0.33810 0.34027 0.34313 0.34640 0.34973 0.35231 0.35375 0.36052 0.36359 0.36707 0.37124 0.37392 0.37501 0.38510 0.39079 0.39965 0.40330 0.40818 0.41222 0.41346 0.42158 0.42752 0.42878 0.43101 0.43855 0.44174 0.44794 0.45095 0.45394 0.46082 0.46374 0.47016 0.47354 0.47666 0.47787 0.48719 0.49198 0.50003 0.50179 0.50713 0.50857 0.51701 0.51797 0.52327 0.53062 0.53405 0.54172 0.54544 0.55257 0.55551 0.55604 0.56341 0.56921 0.57368 0.58074 0.58140 0.58760 0.58976 0.59532 0.60013 0.60736 0.61836 0.62114 0.62383 0.63150 0.63497 0.63923 0.64534 0.64853 0.65521 0.65783 0.66276 0.66526 0.67230 0.67602 0.68174 0.68460 0.69046 0.69452 0.70669 0.70979 0.71348 0.71788 0.72303 0.72596 0.73289 0.73908 0.74568 0.74783 0.75522 0.76177 0.76770 0.77096 0.77579 0.78349 0.78508 0.79033 0.80070 0.81025 0.81450 0.82232 0.82739 0.83046 0.83531 0.84196 0.84840 0.85318 0.86233 0.86713 0.87330 0.88278 0.88780 0.89272 0.89777 0.90571 0.90942 0.92077 0.92332 0.92792 0.93619 0.93714 0.94650 0.94805 0.96008 0.96495 0.96988 0.97885 0.98605 0.99075 0.99441 0.99926 1.00298 1.01169 1.01926 1.02545 1.03526 1.04245 1.04556 1.04806 1.05275 1.05953 1.06278 1.07230 1.07566 1.07878 1.08625 1.08857 1.09656 1.10504 1.10951 1.11730 1.12296 1.12756 1.13284 1.13409 1.13924 1.14663 1.14771 1.15144 1.16018 1.16262 1.16945 1.17088 1.17557 1.18422 1.19051 1.19343 1.19920 1.19998 1.20312 1.20578 1.21447 1.21652 1.22351 1.22921 1.24189 1.24520 1.24708 1.25398 1.25601 1.26370 1.27427 1.27855 1.28247 1.28790 1.29229 1.29885 1.30430 1.31010 1.31631 1.31924 1.32296 1.32713 1.32865 1.33200 1.34547 1.34745 1.35900 1.36250 1.36798 1.37216 1.37655 1.38083 1.38565 1.38936 1.39803 1.40236 1.40984 1.41349 1.42173 1.42511 1.43200 1.43755 1.44131 1.44780 1.46004 1.46627 1.47085 1.47349 1.48184 1.48267 1.49368 1.50002 1.50882 1.51519 1.51992 1.52293 1.53227 1.53650 1.54856 1.55838 1.56905 1.57092 1.58241 1.58798 1.58975 1.59899 1.62132 1.63725 1.63979 1.65309 1.66863 1.66904 1.68224 1.69421 1.70437 1.71527 1.72777 1.73457 1.74607 1.75789 1.77912 1.79037 1.80781 1.81793 1.82360 1.83424 1.84598 1.85427 1.86591 1.87348 1.88332 1.90131 1.91331 1.91649 1.91835 1.92495 1.93060 1.93686 1.94481 1.95455 1.97805 1.98404 1.99209 2.00038 2.01107 2.01643 2.01909 2.03386 2.04574 2.05022 2.06538 2.07022 2.07566 2.08212 2.08247 2.09336 2.09551 2.11321 2.11686 2.13030 2.13377 2.14013 2.14939 2.15511 2.17225 2.18163 2.18642 2.20151 2.20491 2.21839 2.22332 2.23831 2.24689 2.24932 2.26354 2.26486 2.28469 2.29766 2.31458 2.32133 2.32168 2.33136 2.35762 2.36399 2.38749 2.38838 2.41142 2.41951 2.43039 2.45788 2.47403 2.49712 2.50931 2.52182 2.54358 2.57624 2.59525 2.61504 2.63038 2.63648 2.68314 2.69242 2.70819 2.72460 2.74282 2.75743 2.76518 2.78712 2.79665 2.81182 2.81716 2.83206 2.83820 2.84881 2.85044 2.85774 2.88815 2.88884 2.91060 2.91442 2.93149 2.93822 2.94183 2.94642 2.95287 2.96166 2.97110 2.97797 2.98730 2.99540 3.00746 3.03110 3.03676 3.04081 3.05346 3.06157 3.06797 3.07778 3.08690 3.08981 3.09897 3.12108 3.12592 3.13117 3.14358 3.15510 3.16181 3.16538 3.19280 3.19567 3.21021 3.21675 3.22257 3.23586 3.23971 3.25126 3.25963 3.26667 3.27741 3.29884 3.30164 3.31676 3.32504 3.33710 3.34534 3.35261 3.35750 3.35998 3.37685 3.37872 3.38148 3.39165 3.40876 3.42401 3.43242 3.44185 3.46809 3.49486 3.50548 3.50607 3.51868 3.53412 3.54107 3.54393 3.55333 3.55570 3.57036 3.57583 3.58255 3.58704 3.60129 3.62127 3.62844 3.63311 3.65699 3.66276 3.67054 3.67217 3.68684 3.69275 3.69848 3.70025 3.71336 3.72321 3.74171 3.75411 3.76067 3.77694 3.77988 3.78634 3.79842 3.80900 3.82791 3.83993 3.85226 3.86166 3.86921 3.88217 3.88659 3.91057 3.93030 3.93687 3.95411 3.95990 3.98289 4.01267 4.03312 4.03661 4.07815 4.11033 4.13150 4.13562 4.14738 4.16632 4.18912 4.19236 4.20532 4.21888 4.23589 4.24639 4.26853 4.27532 4.27943 4.28606 4.31401 4.32103 4.32276 4.32945 4.33358 4.34805 4.35363 4.36582 4.36633 4.37268 4.38000 4.38501 4.40165 4.41316 4.41973 4.43444 4.43888 4.44768 4.45409 4.46232 4.47729 4.48106 4.48658 4.48998 4.49876 4.52015 4.53506 4.54523 4.56510 4.57037 4.57787 4.58437 4.60374 4.62833 4.63606 4.65136 4.66874 4.68779 4.69757 4.71554 4.72079 4.72430 4.73289 4.73534 4.76430 4.77083 4.79927 4.81053 4.83760 4.87100 4.93442 4.96584 4.98688 5.02661 5.04112 5.05300 5.05991 5.07305 5.08607 5.11541 5.11868 5.14345 5.14758 5.16459 5.16571 5.17540 5.18246 5.19628 5.20110 5.22517 5.25022 5.26452 5.27636 5.28748 5.30615 5.31439 5.33312 5.34530 5.37788 5.39580 5.41153 5.42943 5.44272 5.46824 5.48196 5.49133 5.51619 5.54698 5.55452 5.56163 5.58126 5.59440 5.61005 5.61935 5.63830 5.64815 5.68687 5.69277 5.71254 5.72182 5.74693 5.76266 5.76405 5.76873 5.78548 5.79081 5.79563 5.79917 5.81558 5.82442 5.83384 5.84202 5.85755 5.87002 5.87980 5.90475 5.91547 5.93598 5.96612 5.97450 5.98620 6.03390 6.12001 6.17146 6.27861 6.29893 6.37678 6.39890 6.45386 6.55636 6.64205 6.72256 6.96081 7.17346 7.22858 7.23468 7.24051 7.26936 7.27636 7.29955 7.30493 7.32836 7.34240 7.34605 7.37868 7.38680 7.39303 7.42009 7.42526 7.47481 7.48848 7.50042 7.53445 7.60171 7.64160 7.68564 7.72414 7.74622 7.83468 7.86004 7.92800 7.92958 7.93683 7.94337 7.96009 7.97361 7.97877 7.98479 8.00442 8.07538 8.11873 8.12925 8.14905 8.16172 8.22710 8.30836 8.31207 8.33212 8.35745 8.40662 8.41972 8.48723 8.53083 8.62067 10.09991 10.60301 10.68159 10.92431 11.24770 11.42115 14.17842 14.22554 14.26331 14.36986 14.38320 14.39568 14.40273 14.41010 14.44268 14.44866 14.46937 14.47860 14.49219 14.50669 14.51744 14.52787 14.53690 14.58296 14.65619 14.68905 14.81612 14.83621 14.83709 14.90169 14.92315 15.01828 15.13473 15.16124 24.23645 24.26183 24.27256 24.29685 24.32871 24.50152 24.51541 24.53468 25.19008 25.72390 26.24642 26.98973 28.45802 36.17886 50.13431 50.15119 50.18137 50.25371 50.46940 164.65737 216.12522 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.725007 0.620650 -0.421851 -0.814954 -0.566264 -0.430151 -0.416528 -0.036733 -0.213168 -0.252600 0.307919 -0.430928 -0.461833 0.335622 0.844058 -0.407973 -0.178040 -0.082737 0.175260 0.162779 0.190242 0.151276 0.153043 0.149720 0.165959 0.154675 0.209617 0.153422 0.177748 0.186671 0.196283 0.161361 0.199219 0.228520 0.175125 0.174503 0.165090 -0.00000 -4.4077 -2.2687 1.0663 5.0707 -124.9425 -110.1915 -127.1166 8.3952 -24.4017 5.0696 -4.1923 10.5587 -6.3664 8.3952 -24.4017 5.0696 -62.5314 -22.2092 5.7933 8.4197 -12.9035 -58.7957 14.4782 1.6292 0.0042 7.8944 -3996.2795 -1843.3344 -1169.5136 34.5953 -288.2518 6.2596 23.9801 -93.7201 2.3994 -946.3932 -815.4103 -521.9161 16.7317 -0.7441 -4.0820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS APULGAR 2024-02-02T00:00:00.000 0 Single Point Phosphamidon_E CONF126 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.4567527 RMSD=2.798e-09 Dipole=-1.4608983,1.3569156,-0.0663739 Quadrupole=3.7568276,10.3386649,-14.0954925,-2.1511304,16.193207,-1.5748696 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -2.2077571552 -2.2663921076 1.2670100345 0 2.1128283372 -0.3234132173 -0.9365085275 0 0.5077469411 -0.4908181796 -1.0127419269 0 -0.5196138266 0.5185437589 2.0719254939 0 2.2794596737 1.2415637259 -1.167053115 0 2.3762089663 -0.6465412142 0.6026899868 0 2.913324554 -1.1008275713 -1.9117311353 0 -1.9273597556 1.1568248989 0.3988823355 0 -2.0097763832 2.5274036544 0.9307976035 0 -2.7555645329 0.8437906003 -0.7773269616 0 -1.1628804819 0.2607724914 1.0471472723 0 -3.0775828198 2.6605194942 2.0143582299 0 -2.1359428837 1.3150671681 -2.0910094948 0 -1.1076256463 -1.1416960427 0.4870855486 0 -0.2412419058 -1.5323209779 -0.4471517455 0 0.0003149902 -2.8845929908 -1.0146191374 0 1.5466773198 2.2173807275 -0.3668198122 0 3.7235572783 -0.8709782722 1.1052742936 0 -1.0299610153 2.8026889113 1.3220387657 0 -2.2285603946 3.1897637705 0.0917262487 0 -2.9337051991 -0.230254998 -0.8094801387 0 -3.7267055935 1.3208000547 -0.6194030628 0 -3.1226296407 3.6942635331 2.3693442433 0 -4.064445035 2.3897140246 1.6284013239 0 -2.8474375539 2.0146232164 2.8649338654 0 -1.9537897411 2.3930548513 -2.0840408675 0 -1.1915591032 0.8034409818 -2.2817908227 0 -2.821076482 1.0974672134 -2.9157735493 0 -0.730099063 -3.6066923623 -0.6538868994 0 -0.0488708099 -2.8347735962 -2.1060905225 0 1.0007092497 -3.2382566753 -0.742808826 0 1.996226353 3.181065341 -0.5976108913 0 1.6543419388 1.994768513 0.6950466112 0 0.49720476 2.2082530009 -0.6585758232 0 4.3361332942 0.0201513047 0.9541660675 0 4.170935272 -1.7317621868 0.6062079186 0 3.6090293517 -1.0689293067 2.1690751515