Gaussian 16 GINC-DEPAZ15 APULGAR Optimization iprobenfos CONF328 octanol EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 538 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H21O3PS)] C1[X(C13H21O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 267.17606099999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3906,1.2338,-1.2113;1.1568,-.0802,.2175;2.7013,-.1652,-.1503;.7785,-1.5563,-.2344;.8022,.328,1.597;3.6146,.8775,.2866;-.5789,-2.0659,-.1696;-.9262,2.1104,-.2755;4.336,.4041,1.5297;4.5467,1.165,-.8672;-.7211,-3.0617,-1.298;-.8327,-2.6798,1.1907;-2.1399,1.2734,-.017;-2.9679,.8863,-1.0699;-2.4495,.8499,1.2718;-4.0735,.0833,-.8401;-3.5581,.0451,1.5037;-4.3692,-.3455,.449;3.046,1.7839,.5191;-1.2789,-1.2412,-.3364;-1.1641,2.959,-.9194;-.5007,2.5092,.643;4.916,-.4988,1.3311;5.0241,1.1768,1.8736;3.6391,.1965,2.342;5.126,.2811,-1.1397;5.2475,1.9508,-.5847;4,1.507,-1.7465;-.0312,-3.8992,-1.1798;-1.7353,-3.4612,-1.3068;-.5387,-2.5951,-2.2665;-1.8419,-3.0917,1.2224;-.7519,-1.9451,1.9911;-.1319,-3.4917,1.3936;-2.741,1.2091,-2.0795;-1.8211,1.1466,2.1017;-4.707,-.2094,-1.6677;-3.7835,-.2788,2.5118;-5.2306,-.9762,.6283; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595580/Gau-8258.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595580/" chk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF328/ #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 iprobenfos CONF328 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 38 39 32 31 16 16 16 12 12 12 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 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 1 0 0 0 0 0 0 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 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 -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 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.0869 1.8379 1.5899 1.5894 1.4816 1.4533 1.4514 1.5132 1.5108 1.095 1.5116 1.5139 1.0944 1.4968 1.0914 1.088 1.0914 1.0904 1.0902 1.0914 1.0902 1.0904 1.0915 1.0901 1.0904 1.0904 1.0895 1.0915 1.3944 1.3915 1.3856 1.0839 1.3895 1.0823 1.3903 1.0826 1.3867 1.0826 1.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 102.4 103.411 107.6154 112.0953 96.6465 117.5577 117.6201 120.1698 122.4089 108.7899 107.1379 109.3508 113.1315 109.3955 108.9623 106.6134 109.8356 109.0775 112.8182 108.8143 109.5856 113.7104 103.0975 108.9374 111.0948 112.1018 107.355 111.2676 109.7702 111.5318 107.9557 108.5256 107.6541 111.3445 109.6233 111.4863 107.8954 108.5892 107.7689 111.42 109.5726 111.4324 107.9188 108.5913 107.773 109.5434 111.9801 111.1617 107.577 107.929 108.5016 120.4211 120.7002 118.8703 120.6266 119.7584 119.613 120.5529 119.8388 119.6081 120.1507 119.7876 120.0617 120.1973 119.6548 120.1474 119.5969 120.1706 120.2317 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -146.194 112.237 -18.5969 -73.1686 166.4487 52.6445 80.9923 -169.07 -43.1055 -71.6001 -177.9791 56.1014 98.9866 -138.3874 -20.4375 148.9665 -88.4957 31.6248 60.7531 -179.812 -60.5858 -58.1816 61.2533 -179.5206 -179.8507 -60.4158 58.8104 -61.1286 179.5585 60.3138 58.7564 -60.5566 -179.8012 -179.3315 61.3556 -57.8891 61.8162 -178.8272 -59.6442 -58.8278 60.5288 179.7118 179.3321 -61.3113 57.8717 -178.0565 62.6791 -58.8676 -59.2718 -178.5362 59.9171 62.1322 -57.1322 -178.679 -68.0534 110.8761 47.7128 -133.3577 167.8273 -13.2432 178.3512 -1.1311 -0.5977 179.92 -178.3736 1.4563 0.5723 -179.5978 0.0253 -179.9723 179.5083 -0.4892 0.0253 179.7844 -179.805 -0.0459 0.5788 -179.7508 -179.4236 0.2468 -0.604 179.7259 179.6381 -0.032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 556 A 538 A 844 556 1758.4807834547 39 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= 538 RedAO= T EigKep= 1.76D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 Berny optimization. local minimum Step number 17 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00298 0.00387 0.00577 0.00603 0.00622 0.00629 0.00866 0.00959 0.01262 0.01504 0.01896 0.02212 0.02231 0.02237 0.02239 0.02249 0.02256 0.02272 0.02522 0.03502 0.03847 0.04233 0.05175 0.05454 0.05717 0.05736 0.05752 0.05757 0.05870 0.05879 0.05881 0.05889 0.06670 0.07385 0.07880 0.07997 0.11754 0.13204 0.13906 0.14679 0.14904 0.15737 0.15873 0.15991 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16018 0.16023 0.16042 0.16049 0.16075 0.16233 0.17023 0.17511 0.17845 0.19267 0.20587 0.21458 0.22002 0.22030 0.22779 0.23500 0.23604 0.24734 0.24942 0.25759 0.26148 0.30928 0.31156 0.31470 0.31726 0.32130 0.33802 0.34262 0.34633 0.34643 0.34653 0.34654 0.34726 0.34753 0.34771 0.34778 0.34794 0.34798 0.34809 0.34880 0.35066 0.35278 0.35386 0.35556 0.35681 0.35691 0.35835 0.36212 0.38096 0.42942 0.43041 0.47027 0.47617 0.47699 0.50291 0.53173 0.56906 0.66142 0.82394 -2.34519950e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 A64 A65 A66 A67 A68 A69 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4.00881 3.53430 3.02111 3.02057 2.81970 2.80023 2.79873 2.86658 2.86314 2.06709 2.86254 2.86663 2.06274 2.83760 2.06339 2.05663 2.06675 2.06694 2.06360 2.06677 2.06639 2.06425 2.06689 2.06633 2.06451 2.06607 2.06260 2.06694 2.64739 2.64251 2.63064 2.05116 2.63628 2.04752 2.64026 2.04981 2.63373 2.04957 2.04958 1.77792 1.82248 1.89268 1.95284 1.69632 2.03643 2.03640 2.10575 2.13714 1.88374 1.85496 1.88450 1.99121 1.92266 1.92232 1.84836 1.89567 1.88402 1.99229 1.91388 1.92517 1.99012 1.78517 1.87766 1.94655 1.95754 1.89698 1.92631 1.91318 1.93477 1.89479 1.90055 1.89347 1.92667 1.91458 1.93476 1.89398 1.89885 1.89419 1.93004 1.91233 1.93098 1.89515 1.90008 1.89453 1.91035 1.93749 1.92646 1.89159 1.89669 1.90046 2.10488 2.10097 2.07697 2.10411 2.08655 2.09244 2.10292 2.08513 2.09493 2.09604 2.09148 2.09567 2.09729 2.08911 2.09674 2.08897 2.09627 2.09794 -2.56476 1.92376 -0.34680 -1.29823 2.88101 0.88448 1.36009 -2.98223 -0.80511 -1.13939 -3.02189 1.08416 1.76999 -2.37029 -0.30809 2.48424 -1.65195 0.43551 1.04857 3.13472 -1.05865 -1.00862 1.07754 -3.11584 3.10221 -1.09482 0.99499 -1.05258 -3.13885 1.05274 1.02103 -1.06524 3.12635 -3.08961 1.10730 -0.98430 1.05784 -3.13696 -1.04876 -1.02674 1.06164 -3.13333 3.08645 -1.10835 0.97986 -3.13862 1.05721 -1.05180 -1.08093 3.11490 1.00589 1.08301 -1.00435 -3.11335 -1.23460 1.87782 0.77652 -2.39424 2.90898 -0.26179 3.10232 -0.02533 -0.01050 -3.13814 -3.10402 0.01575 0.00886 3.12863 0.00245 -3.13824 3.13005 -0.01064 0.00082 3.13244 -3.11883 0.01279 0.00734 -3.13626 -3.13516 0.00442 -0.00897 3.13464 -3.14055 0.00306 0.00000 -0.00000 0.00001 0.00003 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 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 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0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00008 0.00009 0.00006 -0.00017 -0.00019 -0.00019 0.00067 0.00064 0.00066 0.00022 0.00020 0.00022 -0.00049 -0.00049 -0.00053 -0.00052 -0.00048 -0.00055 -0.00004 -0.00006 -0.00007 -0.00001 -0.00003 -0.00004 -0.00001 -0.00002 -0.00003 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00002 -0.00000 -0.00011 -0.00012 -0.00012 -0.00009 -0.00010 -0.00010 -0.00007 -0.00007 -0.00008 -0.00010 -0.00006 -0.00008 -0.00008 -0.00004 -0.00006 -0.00007 -0.00003 -0.00005 0.00003 -0.00001 0.00004 0.00001 0.00003 -0.00001 -0.00005 -0.00006 -0.00001 -0.00003 0.00005 0.00008 0.00001 0.00005 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 4.00879 3.53428 3.02112 3.02058 2.81970 2.80026 2.79875 2.86658 2.86313 2.06709 2.86252 2.86661 2.06273 2.83760 2.06339 2.05663 2.06675 2.06694 2.06359 2.06677 2.06639 2.06425 2.06689 2.06633 2.06451 2.06608 2.06261 2.06694 2.64739 2.64251 2.63064 2.05116 2.63628 2.04753 2.64026 2.04981 2.63373 2.04957 2.04958 1.77793 1.82252 1.89265 1.95284 1.69631 2.03639 2.03644 2.10572 2.13709 1.88378 1.85492 1.88449 1.99121 1.92268 1.92231 1.84838 1.89562 1.88404 1.99233 1.91389 1.92513 1.99011 1.78518 1.87768 1.94658 1.95752 1.89696 1.92631 1.91316 1.93479 1.89478 1.90056 1.89346 1.92669 1.91457 1.93476 1.89398 1.89886 1.89419 1.93005 1.91233 1.93098 1.89514 1.90008 1.89453 1.91035 1.93746 1.92651 1.89158 1.89669 1.90046 2.10489 2.10096 2.07697 2.10411 2.08656 2.09243 2.10292 2.08514 2.09492 2.09604 2.09147 2.09567 2.09728 2.08911 2.09675 2.08897 2.09628 2.09794 -2.56468 1.92384 -0.34673 -1.29840 2.88082 0.88429 1.36076 -2.98159 -0.80445 -1.13916 -3.02169 1.08439 1.76950 -2.37079 -0.30862 2.48372 -1.65242 0.43496 1.04853 3.13466 -1.05872 -1.00863 1.07751 -3.11588 3.10220 -1.09485 0.99495 -1.05264 -3.13891 1.05270 1.02099 -1.06528 3.12633 -3.08964 1.10728 -0.98430 1.05773 -3.13708 -1.04888 -1.02683 1.06155 -3.13343 3.08638 -1.10843 0.97978 -3.13872 1.05714 -1.05187 -1.08101 3.11485 1.00584 1.08294 -1.00438 -3.11340 -1.23457 1.87781 0.77657 -2.39424 2.90900 -0.26180 3.10227 -0.02539 -0.01051 -3.13817 -3.10397 0.01583 0.00887 3.12868 0.00245 -3.13824 3.13006 -0.01063 0.00082 3.13245 -3.11886 0.01277 0.00736 -3.13624 -3.13514 0.00445 -0.00898 3.13462 -3.14057 0.00303 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.001343 0.000384 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.172601e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.1214 1.8703 1.5987 1.5984 1.4921 1.4818 1.481 1.5169 1.5151 1.0939 1.5148 1.517 1.0916 1.5016 1.0919 1.0883 1.0937 1.0938 1.092 1.0937 1.0935 1.0924 1.0938 1.0935 1.0925 1.0933 1.0915 1.0938 1.4009 1.3984 1.3921 1.0854 1.3951 1.0835 1.3972 1.0847 1.3937 1.0846 1.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 101.8675 104.4207 108.4426 111.8893 97.1917 116.6786 116.6774 120.6508 122.4488 107.9306 106.2813 107.9737 114.0882 110.1603 110.1409 105.9032 108.6141 107.9463 114.1496 109.6571 110.3044 114.0255 102.2826 107.5819 111.5292 112.1587 108.6887 110.3693 109.6169 110.8544 108.5633 108.8936 108.4881 110.3902 109.6975 110.8538 108.5173 108.7958 108.5291 110.583 109.5687 110.6368 108.5841 108.8663 108.5487 109.4549 111.01 110.3781 108.3802 108.6725 108.8883 120.6008 120.3769 119.0016 120.5568 119.5505 119.8878 120.4884 119.4692 120.0306 120.0943 119.8328 120.0728 120.1657 119.6973 120.1346 119.6891 120.1077 120.2031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 -146.9496 110.2231 -19.87 -74.3832 165.0697 50.6769 77.9274 -170.869 -46.1295 -65.2822 -173.1416 62.1179 101.4128 -135.8077 -17.6521 142.3363 -94.6495 24.9527 60.0787 179.6063 -60.6563 -57.7894 61.7383 -178.5244 177.7437 -62.7286 57.0087 -60.3083 -179.843 60.3173 58.501 -61.0337 179.1266 -177.0217 63.4436 -56.3961 60.6095 -179.7347 -60.0893 -58.828 60.8278 -179.5268 176.8404 -63.5038 56.1416 -179.8296 60.5734 -60.2635 -61.9326 178.4704 57.6335 62.0521 -57.5448 -178.3818 -70.7373 107.5911 44.4915 -137.1801 166.6721 -14.9995 177.7496 -1.4511 -0.6015 -179.8022 -177.8472 0.9024 0.5078 179.2573 0.1405 -179.8077 179.3385 -0.6096 0.0469 179.4756 -178.6957 0.733 0.4206 -179.6946 -179.6314 0.2535 -0.5138 179.6014 -179.94 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0451205769 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 0 0 267.17606099999983 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4.295317 2.484778 2.483829 0.000000 C13H21O3PS 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 0 0 267.17606099999983 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0.6121046 0.2266223 0.2036157 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= 550 550 550 550 550 MxSgAt= 39 MxSgA2= 39. 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= 538 RedAO= T EigKep= 1.81D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 550 550 550 550 550 MxSgAt= 39 MxSgA2= 39. 1 5.75377935e-01 -4.82475832e-01 -4.85514932e-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 38 39 16 15 8 8 8 6 6 6 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 1 1 0.002493920 0.004521522 -0.010923723 0.000566256 -0.000752822 -0.004583410 0.001143849 -0.006569208 -0.001647225 0.006766780 -0.003552699 0.000359244 -0.001549491 0.001343743 0.010284052 0.007784341 0.008256550 0.002771629 -0.011719467 -0.003703438 -0.000317475 -0.003683581 0.005965140 0.003487908 0.001376659 -0.000910432 0.004342920 0.002173927 0.001375729 -0.003469715 -0.000697064 -0.001910398 -0.003525423 -0.001272455 -0.001062538 0.004598390 0.000500461 0.001963076 0.000120969 0.000052040 0.001288572 -0.004757069 0.002172832 0.001562734 0.004418481 -0.002736272 -0.001477360 -0.003980855 -0.000620433 -0.001351932 0.004479020 -0.003914967 -0.002835435 0.000842814 -0.001994591 -0.001071284 -0.000151293 0.001766584 0.000818697 0.000128461 -0.000050203 0.000151572 -0.001425725 0.001021647 -0.001094407 0.000845900 0.000142376 -0.001608314 -0.001638094 0.001408733 0.002032390 0.000141020 -0.001891046 -0.000444937 0.000273518 -0.000109803 -0.002246501 0.000208040 0.001404907 0.001669329 0.001054094 -0.001852668 -0.000177830 -0.000944387 0.001926249 -0.000475874 0.001061519 -0.002244931 -0.000548794 0.000445720 0.001089167 0.001742191 -0.000891200 -0.002153512 -0.000460152 -0.000599925 0.000979876 0.001828813 0.000193976 0.001972846 -0.000823132 -0.000875083 0.000623959 0.000416862 -0.000894469 0.001456765 0.000026594 0.000202190 -0.000904692 -0.000450454 -0.001201547 -0.000225390 -0.000518756 0.001346089 -0.001203605 -0.000916819 0.000220665 0.011719467 0.002960868 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1473.66596671298 -1473.66596773515 -0.000001022167 -1473.66596772880 0.000000006351 -1473.66596774850 -0.000000019710 -1473.66596774897 -0.000000000469 -1473.66596774919 -0.000000000218 -1473.66596774923 -0.000000000034 -1473.66596774924 -0.000000000017 -1473.66596775 8 1.469335842817e+03 -6.963779691365e+03 2.274309250754e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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) PT98748.400S 2022-12-14T21:00:34.000 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 38 39 S P O O O C C C 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 H H 0.147052 0.051323 -0.027340 0.016224 -0.328669 -0.095062 0.139007 -1.008131 -0.475773 -0.527894 -0.598787 -0.540895 1.277675 -0.772155 -0.333251 -0.215866 -0.272430 -0.124106 0.216894 0.220392 0.239189 0.250693 0.166658 0.161567 0.160153 0.167419 0.163997 0.162501 0.164688 0.165663 0.168261 0.162963 0.160927 0.167410 0.156166 0.160442 0.157169 0.159165 0.156763 -0.00000 -88.85825 -77.19025 -19.15672 -19.15539 -19.09861 -10.23963 -10.23706 -10.21188 -10.18947 -10.17756 -10.17691 -10.17656 -10.17600 -10.17520 -10.15887 -10.15775 -10.15765 -10.15613 -7.94496 -6.67175 -5.90853 -5.90502 -5.89906 -4.83397 -4.83362 -4.83223 -1.08755 -1.03798 -0.98197 -0.86729 -0.80677 -0.79851 -0.78238 -0.75102 -0.74366 -0.69324 -0.69221 -0.67151 -0.63625 -0.61112 -0.59113 -0.58863 -0.55881 -0.53377 -0.51736 -0.48820 -0.47144 -0.46602 -0.46081 -0.45644 -0.45228 -0.44343 -0.42788 -0.42487 -0.41503 -0.41389 -0.40778 -0.39752 -0.39122 -0.39014 -0.38929 -0.37772 -0.37391 -0.36296 -0.35966 -0.35832 -0.35378 -0.34642 -0.34346 -0.33842 -0.32302 -0.31621 -0.30548 -0.29876 -0.26636 -0.25994 -0.24899 -0.03237 -0.01861 -0.01041 0.00743 0.01155 0.01981 0.02108 0.02984 0.03280 0.03542 0.03709 0.04450 0.04884 0.05027 0.05172 0.05670 0.06002 0.06183 0.06635 0.07201 0.07290 0.07371 0.07708 0.07777 0.08250 0.08572 0.09008 0.09551 0.10128 0.10617 0.11065 0.11361 0.11411 0.12074 0.12320 0.12588 0.12732 0.13062 0.13701 0.13726 0.14294 0.14419 0.14664 0.14786 0.15572 0.15929 0.16122 0.16215 0.16646 0.16948 0.17132 0.17661 0.17994 0.18132 0.18854 0.19091 0.19186 0.19569 0.19811 0.19909 0.20532 0.20705 0.21042 0.21236 0.22130 0.22199 0.22467 0.22850 0.22914 0.23413 0.23590 0.23686 0.23834 0.24032 0.24654 0.24761 0.25015 0.25364 0.25664 0.25919 0.26287 0.26525 0.26879 0.27003 0.27526 0.27810 0.28281 0.28948 0.29428 0.29791 0.30165 0.30327 0.31053 0.31494 0.32374 0.32775 0.33518 0.33651 0.33878 0.34265 0.34568 0.34988 0.35371 0.35494 0.36151 0.36659 0.38095 0.38871 0.39303 0.39805 0.39967 0.40678 0.40950 0.41469 0.43049 0.43515 0.44902 0.45266 0.46480 0.47853 0.48264 0.49638 0.51145 0.51406 0.51959 0.52237 0.52949 0.53359 0.54206 0.54673 0.55269 0.55600 0.56037 0.56591 0.57021 0.57613 0.58292 0.59650 0.59753 0.60292 0.61021 0.61927 0.62722 0.62995 0.63446 0.64523 0.65277 0.65328 0.65994 0.66560 0.67497 0.67882 0.68010 0.68678 0.69602 0.69982 0.70253 0.70332 0.70800 0.71031 0.71727 0.72121 0.72803 0.73309 0.73546 0.74265 0.74832 0.75290 0.76190 0.76986 0.77378 0.77785 0.79080 0.79363 0.79728 0.80141 0.81261 0.82595 0.83976 0.84680 0.85531 0.86260 0.86743 0.87338 0.88140 0.89012 0.90937 0.91234 0.92004 0.93543 0.94539 0.95811 0.96783 0.97987 0.98925 0.99172 1.00631 1.01288 1.02022 1.03058 1.03520 1.04683 1.05574 1.07371 1.08906 1.09820 1.10631 1.11423 1.12531 1.13296 1.15063 1.16136 1.16692 1.18375 1.18981 1.19745 1.20584 1.22902 1.23601 1.24244 1.26448 1.28256 1.29939 1.31551 1.35010 1.35877 1.38971 1.42002 1.42709 1.43941 1.45485 1.46452 1.46681 1.47211 1.47363 1.47766 1.48186 1.49325 1.50143 1.52406 1.53320 1.53794 1.54890 1.55236 1.55703 1.55929 1.56600 1.57326 1.58792 1.59148 1.59702 1.60841 1.61224 1.62432 1.62859 1.64228 1.64744 1.65146 1.65472 1.66971 1.67210 1.67434 1.68383 1.68660 1.68948 1.71279 1.72285 1.72907 1.74122 1.74254 1.75427 1.77693 1.77877 1.78727 1.78892 1.79245 1.80043 1.80657 1.81191 1.82127 1.84644 1.85175 1.86990 1.88462 1.89020 1.90300 1.91055 1.91748 1.93544 1.94218 1.94287 1.95277 1.95902 1.96103 1.96409 1.97308 1.99182 2.00406 2.01391 2.02030 2.04861 2.05619 2.06246 2.07924 2.08707 2.10230 2.11383 2.11783 2.13649 2.16537 2.17066 2.19594 2.20780 2.23540 2.26359 2.29461 2.30260 2.31548 2.33262 2.35106 2.36378 2.37371 2.38490 2.39292 2.40761 2.42590 2.43176 2.45109 2.48232 2.50043 2.50688 2.51327 2.52464 2.52912 2.53399 2.54288 2.54828 2.55925 2.57299 2.57689 2.59513 2.60013 2.61256 2.62195 2.62660 2.63862 2.64709 2.66933 2.67461 2.68671 2.69989 2.70934 2.71261 2.71722 2.72092 2.72855 2.75767 2.77026 2.77458 2.79170 2.79186 2.81224 2.82442 2.83137 2.84282 2.85228 2.86580 2.87253 2.89183 2.89326 2.89503 2.90662 2.91351 2.93604 2.93886 2.94641 2.95182 2.96035 2.97671 2.98159 2.99334 3.00791 3.02750 3.04071 3.05942 3.07728 3.09763 3.10203 3.11421 3.15264 3.17523 3.17673 3.18639 3.26753 3.28678 3.36931 3.38939 3.42101 3.43200 3.46322 3.52041 3.55577 3.58326 3.63338 3.70730 3.78221 3.78567 3.79158 3.80069 3.80402 3.84450 3.85161 3.85924 3.86353 3.94817 3.98785 3.99721 4.03687 4.13292 4.15039 4.15759 4.16070 4.29238 4.29958 4.30747 4.84415 5.08960 5.09785 5.11893 5.13248 5.14751 5.21454 5.27040 5.41423 5.53710 7.34119 7.98342 13.97883 14.05596 14.09463 17.38906 17.48761 17.50110 23.64925 23.80517 23.82933 23.86881 23.96610 23.96682 23.97103 23.98134 23.98598 23.99974 24.07359 24.09731 24.19267 49.91972 49.93753 49.95186 163.46274 189.17974 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 38 39 S P O O O C C C 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 H H 0.133397 0.053038 -0.045559 0.009003 -0.345357 -0.081942 0.147630 -1.000540 -0.483328 -0.523188 -0.597034 -0.550288 1.248118 -0.769030 -0.329732 -0.199432 -0.255814 -0.141488 0.218276 0.220757 0.239591 0.253099 0.168301 0.163422 0.162414 0.169187 0.165602 0.164096 0.166914 0.166420 0.169882 0.166489 0.166176 0.167949 0.157774 0.165536 0.159233 0.161558 0.158871 -0.00000 6.23133289e-01 -5.12147097e-01 -5.98912301e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5838 -1.3017 -1.5223 2.5535 -104.8105 -118.8258 -128.0862 10.1244 -3.1420 1.6633 12.4303 -1.5850 -10.8454 10.1244 -3.1420 1.6633 -64.2911 4.0808 -6.4828 -5.3888 8.7380 0.5660 9.2433 2.6571 -3.9136 9.6855 -4968.7004 -1580.5063 -962.2783 196.2456 -90.5018 24.9105 4.7580 8.1801 7.0476 -1213.6953 -1035.9319 -431.4375 31.1775 -27.0620 3.1508 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1473.6659677 5.552E-9 5.592E-6 7.3467234,0.2214786,-7.568202,8.8058918,1.7398711,-1.8251324 C01 [X(C13H21O3P1S1)] -0.6576532 0.3556897 -0.6710162 -0.000006749 0.000007535 0.000000449 -0.000005037 0.000022555 0.000002079 0.000008736 0.000009468 -0.000016932 0.000004658 -0.000037494 0.000000558 -0.000000986 0.000003834 0.000006220 -0.000007181 -0.000008827 0.000009673 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4038,1.2247,-1.1988;1.1895,-.0866,.2721;2.7454,-.1927,-.0794;.7927,-1.5841,-.1217;.8436,.3566,1.6543;3.6796,.8962,.2912;-.6114,-2.0546,-.1436;-.9468,2.1032,-.2489;4.4288,.4646,1.5376;4.5667,1.124,-.9157;-.7169,-2.9913,-1.3293;-.925,-2.7046,1.1907;-2.1678,1.2639,-.005;-3.0263,.9302,-1.0607;-2.4455,.7747,1.2752;-4.1323,.1137,-.8423;-3.5547,-.0421,1.4955;-4.3975,-.3791,.4379;3.088,1.7926,.4984;-1.2544,-1.187,-.3027;-1.1685,2.9551,-.8948;-.5105,2.4721,.6774;4.9901,-.4542,1.3455;5.1332,1.2478,1.8323;3.7384,.2906,2.3655;5.1211,.2131,-1.1585;5.2844,1.9204,-.7005;3.9732,1.417,-1.7847;-.036,-3.8391,-1.2114;-1.7388,-3.3728,-1.4049;-.472,-2.4678,-2.2565;-1.9589,-3.0602,1.1884;-.8076,-1.993,2.0099;-.262,-3.557,1.3643;-2.8174,1.3025,-2.0587;-1.7799,1.0181,2.0948;-4.7875,-.1398,-1.6688;-3.7532,-.4214,2.4921;-5.2564,-1.0194,.6073; Gaussian 16 GINC-DEPAZ15 APULGAR Optimization iprobenfos CONF328 octanol EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] 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 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4038,1.2247,-1.1988;1.1895,-.0866,.2721;2.7454,-.1927,-.0794;.7927,-1.5841,-.1217;.8436,.3566,1.6543;3.6796,.8962,.2912;-.6114,-2.0546,-.1436;-.9468,2.1032,-.2489;4.4288,.4646,1.5376;4.5667,1.124,-.9157;-.7169,-2.9913,-1.3293;-.925,-2.7046,1.1907;-2.1678,1.2639,-.005;-3.0263,.9302,-1.0607;-2.4455,.7747,1.2752;-4.1323,.1137,-.8423;-3.5547,-.0421,1.4955;-4.3975,-.3791,.4379;3.088,1.7926,.4984;-1.2544,-1.187,-.3026;-1.1685,2.9551,-.8948;-.5105,2.4721,.6774;4.9901,-.4542,1.3455;5.1332,1.2478,1.8323;3.7384,.2906,2.3655;5.1211,.2131,-1.1585;5.2844,1.9204,-.7005;3.9732,1.417,-1.7847;-.036,-3.8391,-1.2114;-1.7388,-3.3728,-1.4048;-.472,-2.4678,-2.2565;-1.9589,-3.0602,1.1884;-.8076,-1.993,2.0099;-.262,-3.557,1.3643;-2.8174,1.3025,-2.0587;-1.7799,1.0181,2.0948;-4.7875,-.1398,-1.6688;-3.7532,-.4214,2.4921;-5.2564,-1.0194,.6073; Optimization iprobenfos CONF328 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 38 39 32 31 16 16 16 12 12 12 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 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 1 0 0 0 0 0 0 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 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF328/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 R37 R38 R39 1 1 2 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 2 8 3 4 5 6 7 9 10 19 11 12 20 13 21 22 23 24 25 26 27 28 29 30 31 32 33 34 14 15 16 35 17 36 18 37 18 38 39 2.1214 1.8703 1.5987 1.5984 1.4921 1.4818 1.481 1.5169 1.5151 1.0939 1.5148 1.517 1.0916 1.5016 1.0919 1.0883 1.0937 1.0938 1.092 1.0937 1.0935 1.0924 1.0938 1.0935 1.0925 1.0933 1.0915 1.0938 1.4009 1.3984 1.3921 1.0854 1.3951 1.0835 1.3972 1.0847 1.3937 1.0846 1.0846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A64 A65 A66 A67 A68 A69 2 1 1 1 3 3 4 2 2 3 3 3 9 9 10 4 4 4 11 11 12 1 1 1 13 13 21 6 6 6 23 23 24 6 6 6 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 3 4 5 4 5 5 6 7 9 10 19 10 19 19 11 12 20 12 20 20 13 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 15 15 16 35 35 17 36 36 18 37 37 18 38 38 17 39 39 101.8675 104.4207 108.4426 111.8893 97.1917 116.6786 116.6774 120.6508 122.4488 107.9306 106.2813 107.9737 114.0882 110.1603 110.1409 105.9032 108.6141 107.9463 114.1496 109.6571 110.3044 114.0255 102.2826 107.5819 111.5292 112.1587 108.6887 110.3693 109.6169 110.8544 108.5633 108.8936 108.4881 110.3902 109.6975 110.8538 108.5173 108.7958 108.5291 110.583 109.5687 110.6368 108.5841 108.8663 108.5487 109.4549 111.01 110.3781 108.3802 108.6725 108.8883 120.6008 120.3769 119.0016 120.5568 119.5505 119.8878 120.4884 119.4692 120.0306 120.0943 119.8328 120.0728 120.1657 119.6973 120.1346 119.6891 120.1077 120.2031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 8 8 2 2 2 1 4 5 1 3 5 2 2 2 2 2 2 3 3 3 10 10 10 19 19 19 3 3 3 9 9 9 19 19 19 4 4 4 12 12 12 20 20 20 4 4 4 11 11 11 20 20 20 1 1 21 21 22 22 8 8 15 15 8 8 14 14 13 13 35 35 13 13 36 36 14 14 37 37 15 15 38 38 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 2 2 8 8 8 3 3 3 4 4 4 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 3 4 5 13 21 22 6 6 6 7 7 7 9 10 19 11 12 20 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 14 15 16 35 16 35 17 36 17 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -146.9496 110.2231 -19.87 -74.3832 165.0697 50.6769 77.9274 -170.869 -46.1295 -65.2822 -173.1416 62.1179 101.4128 -135.8077 -17.6521 142.3363 -94.6495 24.9527 60.0787 179.6063 -60.6563 -57.7894 61.7383 -178.5244 177.7437 -62.7286 57.0087 -60.3083 -179.843 60.3173 58.501 -61.0337 179.1266 -177.0217 63.4436 -56.3961 60.6095 -179.7347 -60.0893 -58.828 60.8278 -179.5268 176.8404 -63.5038 56.1416 -179.8296 60.5734 -60.2635 -61.9326 178.4704 57.6335 62.0521 -57.5448 -178.3818 -70.7373 107.5911 44.4915 -137.1801 166.6721 -14.9995 177.7496 -1.4511 -0.6015 -179.8022 -177.8472 0.9024 0.5078 179.2573 0.1405 -179.8077 179.3385 -0.6096 0.0469 179.4756 -178.6957 0.733 0.4206 -179.6946 -179.6314 0.2535 -0.5138 179.6014 -179.94 0.1752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00247 0.00257 0.00276 0.00304 0.00337 0.00350 0.00482 0.00705 0.00824 0.01115 0.01684 0.01726 0.01768 0.02071 0.02357 0.02485 0.02648 0.02871 0.02893 0.03239 0.03684 0.03727 0.04319 0.04332 0.04360 0.04370 0.04419 0.04433 0.04548 0.04564 0.04920 0.05836 0.05929 0.06746 0.06907 0.06913 0.08849 0.10785 0.11069 0.11415 0.11571 0.11866 0.12058 0.12130 0.12157 0.12276 0.12352 0.12468 0.12585 0.12595 0.12622 0.12686 0.13122 0.13536 0.13653 0.13863 0.14718 0.14750 0.14788 0.14801 0.16167 0.16546 0.17292 0.18646 0.18688 0.18912 0.19184 0.19315 0.19394 0.19414 0.20178 0.21500 0.22568 0.25688 0.26605 0.28556 0.29402 0.29446 0.31400 0.31721 0.31950 0.33308 0.33322 0.33450 0.33459 0.33513 0.33544 0.33649 0.33706 0.33759 0.33835 0.34006 0.34231 0.34275 0.34445 0.34552 0.34681 0.34951 0.35311 0.35508 0.35556 0.35692 0.36091 0.39192 0.40840 0.41332 0.45967 0.46171 0.50187 0.57177 0.59401 Angle between quadratic step and forces= 70.08 degrees. 1 2 0.00081147 0.00000044 0.00000016 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 R37 R38 R39 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 A64 A65 A66 A67 A68 A69 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 4.00881 3.53430 3.02111 3.02057 2.81970 2.80023 2.79873 2.86658 2.86314 2.06709 2.86254 2.86663 2.06274 2.83760 2.06339 2.05663 2.06675 2.06694 2.06360 2.06677 2.06639 2.06425 2.06689 2.06633 2.06451 2.06607 2.06260 2.06694 2.64739 2.64251 2.63064 2.05116 2.63628 2.04752 2.64026 2.04981 2.63373 2.04957 2.04958 1.77792 1.82248 1.89268 1.95284 1.69632 2.03643 2.03640 2.10575 2.13714 1.88374 1.85496 1.88450 1.99121 1.92266 1.92232 1.84836 1.89567 1.88402 1.99229 1.91388 1.92517 1.99012 1.78517 1.87766 1.94655 1.95754 1.89698 1.92631 1.91318 1.93477 1.89479 1.90055 1.89347 1.92667 1.91458 1.93476 1.89398 1.89885 1.89419 1.93004 1.91233 1.93098 1.89515 1.90008 1.89453 1.91035 1.93749 1.92646 1.89159 1.89669 1.90046 2.10488 2.10097 2.07697 2.10411 2.08655 2.09244 2.10292 2.08513 2.09493 2.09604 2.09148 2.09567 2.09729 2.08911 2.09674 2.08897 2.09627 2.09794 -2.56476 1.92376 -0.34680 -1.29823 2.88101 0.88448 1.36009 -2.98223 -0.80511 -1.13939 -3.02189 1.08416 1.76999 -2.37029 -0.30809 2.48424 -1.65195 0.43551 1.04857 3.13472 -1.05865 -1.00862 1.07754 -3.11584 3.10221 -1.09482 0.99499 -1.05258 -3.13885 1.05274 1.02103 -1.06524 3.12635 -3.08961 1.10730 -0.98430 1.05784 -3.13696 -1.04876 -1.02674 1.06164 -3.13333 3.08645 -1.10835 0.97986 -3.13862 1.05721 -1.05180 -1.08093 3.11490 1.00589 1.08301 -1.00435 -3.11335 -1.23460 1.87782 0.77652 -2.39424 2.90898 -0.26179 3.10232 -0.02533 -0.01050 -3.13814 -3.10402 0.01575 0.00886 3.12863 0.00245 -3.13824 3.13005 -0.01064 0.00082 3.13244 -3.11883 0.01279 0.00734 -3.13626 -3.13516 0.00442 -0.00897 3.13464 -3.14055 0.00306 0.00000 -0.00000 0.00001 0.00003 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 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 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-3.13904 1.05257 1.02093 -1.06535 3.12626 -3.08974 1.10717 -0.98441 1.05780 -3.13699 -1.04878 -1.02674 1.06166 -3.13332 3.08653 -1.10827 0.97994 -3.13852 1.05734 -1.05166 -1.08076 3.11509 1.00610 1.08317 -1.00416 -3.11315 -1.23444 1.87794 0.77673 -2.39406 2.90915 -0.26165 3.10229 -0.02536 -0.01049 -3.13814 -3.10398 0.01579 0.00887 3.12864 0.00244 -3.13824 3.13004 -0.01064 0.00081 3.13244 -3.11884 0.01279 0.00735 -3.13624 -3.13516 0.00444 -0.00896 3.13463 -3.14055 0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.002880 0.000811 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.863874e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1746.5154728460 39 39 39 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 -0.0452194311 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.121371 0.000000 2.957239 1.598701 0.000000 3.033242 1.598415 2.398039 0.000000 3.014434 1.492120 2.631414 2.631149 0.000000 3.613740 2.677139 1.481819 3.828336 3.192485 0.000000 3.591309 2.699756 3.839102 1.481024 3.341084 5.225757 0.000000 1.870272 3.103220 4.351091 4.078973 3.142921 4.811634 4.172581 0.000000 4.926117 3.521221 2.425058 4.491306 3.588752 1.516928 5.880189 5.896893 0.000000 4.173752 3.779182 2.397955 4.712412 4.588591 1.515107 6.124707 5.639288 2.544149 0.000000 4.364301 3.825671 4.624029 2.391126 4.748168 6.088311 1.514789 5.212822 6.829438 6.709894 0.000000 4.786930 3.488402 4.625485 2.434914 3.565682 5.914185 1.516955 5.018755 6.231262 7.018153 2.544788 0.000000 2.835405 3.629327 5.125153 4.109722 3.556011 5.866461 3.667985 1.501591 6.821613 6.797242 4.686747 4.327099 0.000000 3.445415 4.536797 5.961221 4.667801 4.761912 6.840870 3.947378 2.521734 7.908626 7.596813 4.558896 4.764033 1.400940 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5.749104 4.669167 6.035116 6.769626 5.099694 7.074969 7.731362 6.991699 3.792103 3.798903 4.305832 1.771793 0.000000 5.466007 3.917071 4.737868 2.685732 4.077121 6.043071 2.157087 5.925304 6.181248 7.101174 2.789717 1.093779 5.361804 5.801477 4.851766 5.772564 4.818103 5.297111 6.371059 3.062791 6.952249 6.073216 6.100226 7.239761 5.640005 7.039598 8.064030 7.252203 2.600885 3.143699 3.786849 1.776913 1.777819 0.000000 3.334846 4.839066 6.090771 5.011676 5.299353 6.920819 4.450125 2.723157 8.132811 7.474126 4.835286 5.495079 2.154227 1.085426 3.395758 2.149859 3.870909 3.399607 6.453812 3.423994 2.608542 3.765051 8.696558 8.851803 7.973389 8.063286 8.238041 6.797095 5.906718 4.842450 4.444677 5.505713 5.608284 6.470012 0.000000 3.957089 3.655098 5.164490 4.278193 2.741265 5.751011 3.977053 2.713726 6.258221 7.025228 5.378624 3.925179 2.149450 3.393805 1.083503 3.870172 2.152468 3.398406 5.181170 3.299410 3.614347 2.394639 6.968655 6.921957 5.572611 7.671792 7.650675 6.950437 6.128971 5.615110 5.726769 4.181598 3.165380 4.875419 4.290463 0.000000 5.388156 6.284427 7.698952 5.968138 6.557329 8.752548 4.840721 4.668900 9.776885 9.469190 4.981552 5.447336 3.406085 2.148685 3.871474 1.084715 3.397396 2.155814 8.393691 3.930129 4.824398 5.533477 10.236506 10.611514 9.442009 9.928030 10.325982 8.898758 6.039062 4.451589 4.938501 4.969188 5.727756 6.430944 2.472582 4.954877 0.000000 5.797630 5.428675 6.992660 5.371191 4.736880 7.863001 4.414178 4.665053 8.285053 9.122634 5.516040 3.860755 3.404341 3.870069 2.149817 3.398244 1.084585 2.153251 7.461794 3.826331 5.436237 4.709601 8.818248 9.065921 7.526406 9.616828 9.866911 9.020483 6.262087 5.287230 6.123986 3.447027 3.373333 4.826267 4.955468 2.474667 4.296723 0.000000 6.350994 6.521602 8.073647 6.119018 6.340288 9.144465 4.817817 5.390407 9.842317 10.168904 5.314680 4.684106 3.889455 3.399513 3.400874 2.156080 2.153981 1.084589 8.806089 4.107576 5.896082 5.892240 10.288569 10.704437 9.258119 10.598564 11.020954 9.840925 6.205666 4.686227 5.761052 3.921163 4.765205 5.653006 4.295019 4.295317 2.484778 2.483829 0.000000 C13H21O3PS 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 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5056,-1.3536,-1.0956;-1.1606,.2216,.1652;-2.6903,.4471,-.2413;-.5947,1.6004,-.4125;-.885,-.0656,1.6032;-3.7446,-.4742,.2439;.8531,1.9088,-.4567;.726,-2.2367,.0004;-4.4581,.2003,1.4002;-4.635,-.7656,-.9468;1.0782,2.6598,-1.7529;1.2189,2.6953,.7878;2.0293,-1.5094,.1652;2.9338,-1.4163,-.9005;2.3422,-.8847,1.3765;4.1206,-.7022,-.7612;3.5322,-.1705,1.5179;4.4214,-.0727,.4493;-3.2591,-1.3931,.585;1.3979,.9632,-.4809;.8605,-3.1871,-.5201;.2389,-2.4277,.9547;-4.9112,1.14,1.0719;-5.2491,-.455,1.7761;-3.7639,.4088,2.217;-5.0814,.1589,-1.324;-5.4396,-1.4432,-.6483;-4.066,-1.2358,-1.752;.4942,3.5844,-1.7679;2.1371,2.9148,-1.8493;.7892,2.0455,-2.6089;2.2858,2.9332,.7677;1.012,2.1178,1.6906;.6523,3.6301,.8278;2.6984,-1.895,-1.8458;1.6426,-.9417,2.202;4.8111,-.6351,-1.5951;3.758,.3162,2.4605;5.3438,.4878,.5565; 0.6121046 0.2266223 0.2036157 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= 538 RedAO= T EigKep= 1.81D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 550 550 550 550 550 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.66596774917 -1473.66596775 1 1.469335841920e+03 -6.963779693883e+03 2.274309254169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.55D-14 1.00D-09 XBig12= 2.02D+02 6.07D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.55D-14 1.00D-09 XBig12= 3.38D+01 9.41D-01. 117 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 2.36D-01 3.80D-02. 117 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 7.62D-04 3.09D-03. 117 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 1.85D-06 1.12D-04. 93 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 3.20D-09 4.06D-06. 21 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 4.35D-12 2.05D-07. 3 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 5.52D-15 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 702 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.067 19.544 248.266 -2.889 17.671 267.369 319.931 21.059 274.347 -2.764 22.019 311.147 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT65276.100S 2022-12-14T21:46:00.000 -88.85825 -77.19025 -19.15672 -19.15539 -19.09861 -10.23963 -10.23706 -10.21188 -10.18947 -10.17756 -10.17691 -10.17656 -10.17600 -10.17520 -10.15887 -10.15775 -10.15765 -10.15613 -7.94496 -6.67175 -5.90853 -5.90502 -5.89906 -4.83397 -4.83362 -4.83223 -1.08755 -1.03798 -0.98197 -0.86729 -0.80677 -0.79851 -0.78238 -0.75102 -0.74366 -0.69324 -0.69221 -0.67151 -0.63625 -0.61112 -0.59113 -0.58863 -0.55881 -0.53377 -0.51736 -0.48820 -0.47144 -0.46602 -0.46081 -0.45644 -0.45228 -0.44343 -0.42788 -0.42487 -0.41503 -0.41389 -0.40778 -0.39752 -0.39122 -0.39014 -0.38929 -0.37772 -0.37391 -0.36296 -0.35966 -0.35832 -0.35378 -0.34642 -0.34346 -0.33842 -0.32302 -0.31621 -0.30548 -0.29876 -0.26636 -0.25994 -0.24899 -0.03237 -0.01861 -0.01041 0.00743 0.01155 0.01981 0.02108 0.02984 0.03280 0.03542 0.03709 0.04450 0.04884 0.05027 0.05172 0.05670 0.06002 0.06183 0.06635 0.07201 0.07290 0.07371 0.07708 0.07777 0.08250 0.08572 0.09008 0.09551 0.10128 0.10617 0.11065 0.11361 0.11411 0.12074 0.12320 0.12588 0.12732 0.13062 0.13701 0.13726 0.14294 0.14419 0.14664 0.14786 0.15572 0.15929 0.16122 0.16215 0.16646 0.16948 0.17132 0.17661 0.17994 0.18132 0.18854 0.19091 0.19186 0.19569 0.19811 0.19909 0.20532 0.20705 0.21042 0.21236 0.22130 0.22199 0.22467 0.22850 0.22914 0.23413 0.23590 0.23686 0.23834 0.24032 0.24654 0.24761 0.25015 0.25364 0.25664 0.25919 0.26287 0.26525 0.26879 0.27003 0.27526 0.27810 0.28281 0.28948 0.29428 0.29791 0.30165 0.30327 0.31053 0.31494 0.32374 0.32775 0.33518 0.33651 0.33878 0.34265 0.34568 0.34988 0.35371 0.35494 0.36151 0.36659 0.38095 0.38871 0.39303 0.39805 0.39967 0.40678 0.40950 0.41469 0.43049 0.43515 0.44902 0.45266 0.46480 0.47853 0.48264 0.49638 0.51145 0.51406 0.51959 0.52237 0.52949 0.53359 0.54206 0.54673 0.55269 0.55600 0.56037 0.56591 0.57021 0.57613 0.58292 0.59650 0.59753 0.60292 0.61021 0.61927 0.62722 0.62995 0.63446 0.64523 0.65277 0.65328 0.65994 0.66560 0.67497 0.67882 0.68010 0.68678 0.69602 0.69982 0.70253 0.70332 0.70800 0.71031 0.71727 0.72121 0.72803 0.73309 0.73546 0.74265 0.74832 0.75290 0.76190 0.76986 0.77378 0.77785 0.79080 0.79363 0.79728 0.80141 0.81261 0.82595 0.83976 0.84680 0.85531 0.86260 0.86743 0.87338 0.88140 0.89012 0.90937 0.91234 0.92004 0.93543 0.94539 0.95811 0.96783 0.97987 0.98925 0.99172 1.00631 1.01288 1.02022 1.03058 1.03520 1.04683 1.05574 1.07371 1.08906 1.09820 1.10631 1.11423 1.12531 1.13296 1.15063 1.16136 1.16692 1.18375 1.18981 1.19745 1.20584 1.22902 1.23601 1.24244 1.26448 1.28256 1.29939 1.31551 1.35010 1.35877 1.38971 1.42002 1.42709 1.43941 1.45485 1.46452 1.46681 1.47211 1.47363 1.47766 1.48186 1.49325 1.50143 1.52406 1.53320 1.53794 1.54890 1.55236 1.55703 1.55929 1.56600 1.57326 1.58792 1.59148 1.59702 1.60841 1.61224 1.62432 1.62859 1.64228 1.64744 1.65146 1.65472 1.66971 1.67210 1.67434 1.68383 1.68660 1.68948 1.71279 1.72285 1.72907 1.74122 1.74254 1.75427 1.77693 1.77877 1.78727 1.78892 1.79245 1.80043 1.80657 1.81191 1.82127 1.84644 1.85175 1.86990 1.88462 1.89020 1.90300 1.91055 1.91748 1.93544 1.94218 1.94287 1.95277 1.95902 1.96103 1.96409 1.97308 1.99182 2.00406 2.01391 2.02030 2.04861 2.05619 2.06246 2.07924 2.08707 2.10230 2.11383 2.11783 2.13649 2.16537 2.17066 2.19594 2.20780 2.23540 2.26359 2.29461 2.30260 2.31548 2.33262 2.35106 2.36378 2.37371 2.38490 2.39292 2.40761 2.42590 2.43176 2.45109 2.48232 2.50043 2.50688 2.51327 2.52464 2.52912 2.53399 2.54288 2.54828 2.55925 2.57299 2.57689 2.59513 2.60013 2.61256 2.62195 2.62660 2.63862 2.64709 2.66933 2.67461 2.68671 2.69989 2.70934 2.71261 2.71722 2.72092 2.72855 2.75767 2.77026 2.77458 2.79170 2.79186 2.81224 2.82442 2.83137 2.84282 2.85228 2.86580 2.87253 2.89183 2.89326 2.89503 2.90662 2.91351 2.93604 2.93886 2.94641 2.95182 2.96035 2.97671 2.98159 2.99334 3.00791 3.02750 3.04071 3.05942 3.07728 3.09763 3.10203 3.11421 3.15264 3.17523 3.17673 3.18639 3.26753 3.28678 3.36931 3.38939 3.42101 3.43200 3.46322 3.52041 3.55577 3.58326 3.63338 3.70730 3.78221 3.78567 3.79158 3.80069 3.80402 3.84450 3.85161 3.85924 3.86353 3.94817 3.98785 3.99721 4.03687 4.13292 4.15039 4.15759 4.16070 4.29238 4.29958 4.30747 4.84415 5.08960 5.09785 5.11893 5.13248 5.14751 5.21454 5.27040 5.41423 5.53710 7.34119 7.98342 13.97883 14.05596 14.09463 17.38906 17.48761 17.50110 23.64925 23.80517 23.82933 23.86881 23.96610 23.96682 23.97103 23.98134 23.98598 23.99974 24.07359 24.09731 24.19267 49.91972 49.93753 49.95186 163.46274 189.17974 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 38 39 S P O O O C C C 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 H H 0.133397 0.053038 -0.045559 0.009003 -0.345357 -0.081942 0.147630 -1.000540 -0.483328 -0.523188 -0.597034 -0.550288 1.248118 -0.769029 -0.329732 -0.199432 -0.255814 -0.141488 0.218276 0.220757 0.239591 0.253099 0.168301 0.163422 0.162414 0.169187 0.165602 0.164096 0.166914 0.166420 0.169882 0.166489 0.166176 0.167949 0.157774 0.165536 0.159233 0.161558 0.158871 -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 S P O O O C C C C C C C C C C C C C 0.133397 0.053038 -0.045559 0.009003 -0.345357 0.136334 0.368386 -0.507850 0.010808 -0.024303 -0.093819 -0.049674 1.248118 -0.611255 -0.164196 -0.040199 -0.094256 0.017383 -0.00000 6.23133428e-01 -5.12147251e-01 -5.98913001e-01 3.12066948e+02 1.95436647e+01 2.48266213e+02 -2.88864567e+00 1.76712899e+01 2.67369040e+02 -5.8199 0.0011 0.0014 0.0025 5.9620 11.1592 31.8030 35.4724 40.0826 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 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4082 35.4436 39.9353 42.6596 47.9646 53.9958 68.3582 92.8785 112.1192 142.9573 152.7592 213.9712 229.9462 235.1910 239.7207 244.1158 268.4412 276.0015 311.9692 330.7855 345.8852 347.1959 385.9780 411.9415 414.3057 429.2091 455.4934 475.2873 484.4042 522.7220 534.8341 569.3763 631.8152 650.1562 708.9032 735.1833 760.2711 777.1317 819.0144 861.4026 886.8747 892.2537 904.1145 926.4358 939.1750 947.9447 949.7899 955.9986 957.5779 986.8489 996.5126 1011.1568 1015.5935 1048.5223 1100.8518 1115.8907 1117.5166 1160.7097 1163.0416 1180.0488 1182.4538 1199.1311 1200.4174 1203.0081 1203.4318 1226.9117 1280.5527 1338.5568 1358.6389 1360.6627 1364.0011 1388.9574 1391.8625 1407.9755 1409.2806 1417.1026 1417.8360 1460.6850 1469.7563 1470.7502 1474.0213 1475.9239 1479.5552 1479.7054 1480.0727 1494.2240 1495.8675 1522.3847 1619.7668 1639.6269 3028.4433 3028.7075 3032.9544 3033.2859 3052.5974 3073.2971 3080.2218 3096.5225 3097.1192 3104.7020 3106.5193 3107.1659 3109.6299 3110.6135 3114.7547 3140.6802 3159.2925 3166.3478 3175.8317 3185.2510 3193.8430 3.9373 4.0924 3.2229 3.0567 3.1311 4.9965 4.3062 3.7451 4.9997 5.9591 6.2463 3.5594 1.0374 3.4903 1.0579 2.8888 1.3034 1.4312 4.6815 3.7057 2.4069 2.4021 3.3273 4.3352 2.9859 2.8364 3.4885 3.1540 3.6635 5.0000 10.6979 5.1409 6.2028 4.7604 1.7308 3.5802 4.1879 1.9836 4.4816 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Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] 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 0 0 267.17606099999983 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oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF3 #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 iprobenfos CONF328 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 38 39 32 31 16 16 16 12 12 12 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 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 1 0 0 0 0 0 0 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 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 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 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 556 A 538 A 538 844 556 77 77 1746.5154728460 39 39 39 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 -0.0452194311 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.121371 0.000000 2.957239 1.598701 0.000000 3.033242 1.598415 2.398039 0.000000 3.014434 1.492120 2.631414 2.631149 0.000000 3.613740 2.677139 1.481819 3.828336 3.192485 0.000000 3.591309 2.699756 3.839102 1.481024 3.341084 5.225757 0.000000 1.870272 3.103220 4.351091 4.078973 3.142921 4.811634 4.172581 0.000000 4.926117 3.521221 2.425058 4.491306 3.588752 1.516928 5.880189 5.896893 0.000000 4.173752 3.779182 2.397955 4.712412 4.588591 1.515107 6.124707 5.639288 2.544149 0.000000 4.364301 3.825671 4.624029 2.391126 4.748168 6.088311 1.514789 5.212822 6.829438 6.709894 0.000000 4.786930 3.488402 4.625485 2.434914 3.565682 5.914185 1.516955 5.018755 6.231262 7.018153 2.544788 0.000000 2.835405 3.629327 5.125153 4.109722 3.556011 5.866461 3.667985 1.501591 6.821613 6.797242 4.686747 4.327099 0.000000 3.445415 4.536797 5.961221 4.667801 4.761912 6.840870 3.947378 2.521734 7.908626 7.596813 4.558896 4.764033 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9.840925 6.205666 4.686227 5.761052 3.921163 4.765205 5.653006 4.295019 4.295317 2.484778 2.483829 0.000000 C13H21O3PS 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 0 0 267.17606099999983 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0.6121046 0.2266223 0.2036157 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= 538 RedAO= T EigKep= 1.81D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 553 553 553 553 553 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.66596774928 -1473.66596775 1 1.469335842830e+03 -6.963779692643e+03 2.274309252019e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 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. PT700.100S 2022-12-14T21:46:32.000 -88.85825 -77.19025 -19.15672 -19.15539 -19.09861 -10.23963 -10.23706 -10.21188 -10.18947 -10.17756 -10.17691 -10.17656 -10.17600 -10.17520 -10.15887 -10.15775 -10.15765 -10.15613 -7.94496 -6.67175 -5.90853 -5.90502 -5.89906 -4.83397 -4.83362 -4.83223 -1.08755 -1.03798 -0.98197 -0.86729 -0.80677 -0.79851 -0.78238 -0.75102 -0.74366 -0.69324 -0.69221 -0.67151 -0.63625 -0.61112 -0.59113 -0.58863 -0.55881 -0.53377 -0.51736 -0.48820 -0.47144 -0.46602 -0.46081 -0.45644 -0.45228 -0.44343 -0.42788 -0.42487 -0.41503 -0.41389 -0.40778 -0.39752 -0.39122 -0.39014 -0.38929 -0.37772 -0.37391 -0.36296 -0.35966 -0.35832 -0.35378 -0.34642 -0.34346 -0.33842 -0.32302 -0.31621 -0.30548 -0.29876 -0.26636 -0.25994 -0.24899 -0.03237 -0.01861 -0.01041 0.00743 0.01155 0.01981 0.02108 0.02984 0.03280 0.03542 0.03709 0.04450 0.04884 0.05027 0.05172 0.05670 0.06002 0.06183 0.06635 0.07201 0.07290 0.07371 0.07708 0.07777 0.08250 0.08572 0.09008 0.09551 0.10128 0.10617 0.11065 0.11361 0.11411 0.12074 0.12320 0.12588 0.12732 0.13062 0.13701 0.13726 0.14294 0.14419 0.14664 0.14786 0.15572 0.15929 0.16122 0.16215 0.16646 0.16948 0.17132 0.17661 0.17994 0.18132 0.18854 0.19091 0.19186 0.19569 0.19811 0.19909 0.20532 0.20705 0.21042 0.21236 0.22130 0.22199 0.22467 0.22850 0.22914 0.23413 0.23590 0.23686 0.23834 0.24032 0.24654 0.24761 0.25015 0.25364 0.25664 0.25919 0.26287 0.26525 0.26879 0.27003 0.27526 0.27810 0.28281 0.28948 0.29428 0.29791 0.30165 0.30327 0.31053 0.31494 0.32374 0.32775 0.33518 0.33651 0.33878 0.34265 0.34568 0.34988 0.35371 0.35494 0.36151 0.36659 0.38095 0.38871 0.39303 0.39805 0.39967 0.40678 0.40950 0.41469 0.43049 0.43515 0.44902 0.45266 0.46480 0.47853 0.48264 0.49638 0.51145 0.51406 0.51959 0.52237 0.52949 0.53359 0.54206 0.54673 0.55269 0.55600 0.56037 0.56591 0.57021 0.57613 0.58292 0.59650 0.59753 0.60292 0.61021 0.61927 0.62722 0.62995 0.63446 0.64523 0.65277 0.65328 0.65994 0.66560 0.67497 0.67882 0.68010 0.68678 0.69602 0.69982 0.70253 0.70332 0.70800 0.71031 0.71727 0.72121 0.72803 0.73309 0.73546 0.74265 0.74832 0.75290 0.76190 0.76986 0.77378 0.77785 0.79080 0.79363 0.79728 0.80141 0.81261 0.82595 0.83976 0.84680 0.85531 0.86260 0.86743 0.87338 0.88140 0.89012 0.90937 0.91234 0.92004 0.93543 0.94539 0.95811 0.96783 0.97987 0.98925 0.99172 1.00631 1.01288 1.02022 1.03058 1.03520 1.04683 1.05574 1.07371 1.08906 1.09820 1.10631 1.11423 1.12531 1.13296 1.15063 1.16136 1.16692 1.18375 1.18981 1.19745 1.20584 1.22902 1.23601 1.24244 1.26448 1.28256 1.29939 1.31551 1.35010 1.35877 1.38971 1.42002 1.42709 1.43941 1.45485 1.46452 1.46681 1.47211 1.47363 1.47766 1.48186 1.49325 1.50143 1.52406 1.53320 1.53794 1.54890 1.55236 1.55703 1.55929 1.56600 1.57326 1.58792 1.59148 1.59702 1.60841 1.61224 1.62432 1.62859 1.64228 1.64744 1.65146 1.65472 1.66971 1.67210 1.67434 1.68383 1.68660 1.68948 1.71279 1.72285 1.72907 1.74122 1.74254 1.75427 1.77693 1.77877 1.78727 1.78892 1.79245 1.80043 1.80657 1.81191 1.82127 1.84644 1.85175 1.86990 1.88462 1.89020 1.90300 1.91055 1.91748 1.93544 1.94218 1.94287 1.95277 1.95902 1.96103 1.96409 1.97308 1.99182 2.00406 2.01391 2.02030 2.04861 2.05619 2.06246 2.07924 2.08707 2.10230 2.11383 2.11783 2.13649 2.16537 2.17066 2.19594 2.20780 2.23540 2.26359 2.29461 2.30260 2.31548 2.33262 2.35106 2.36378 2.37371 2.38490 2.39292 2.40761 2.42590 2.43176 2.45109 2.48232 2.50043 2.50688 2.51327 2.52464 2.52912 2.53399 2.54288 2.54828 2.55925 2.57299 2.57689 2.59513 2.60013 2.61256 2.62195 2.62660 2.63862 2.64709 2.66933 2.67461 2.68671 2.69989 2.70934 2.71261 2.71722 2.72092 2.72855 2.75767 2.77026 2.77458 2.79170 2.79186 2.81224 2.82442 2.83137 2.84282 2.85228 2.86580 2.87253 2.89183 2.89326 2.89503 2.90662 2.91351 2.93604 2.93886 2.94641 2.95182 2.96035 2.97671 2.98159 2.99334 3.00791 3.02750 3.04071 3.05942 3.07728 3.09763 3.10203 3.11421 3.15264 3.17523 3.17673 3.18639 3.26753 3.28678 3.36931 3.38939 3.42101 3.43200 3.46322 3.52041 3.55577 3.58326 3.63338 3.70730 3.78221 3.78567 3.79158 3.80069 3.80402 3.84450 3.85161 3.85924 3.86353 3.94817 3.98785 3.99721 4.03687 4.13292 4.15039 4.15759 4.16070 4.29238 4.29958 4.30747 4.84415 5.08960 5.09785 5.11893 5.13248 5.14751 5.21454 5.27040 5.41423 5.53710 7.34119 7.98342 13.97883 14.05596 14.09463 17.38906 17.48761 17.50110 23.64925 23.80517 23.82933 23.86881 23.96610 23.96682 23.97103 23.98134 23.98598 23.99974 24.07359 24.09731 24.19267 49.91972 49.93753 49.95186 163.46274 189.17974 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 38 39 S P O O O C C C 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 H H 0.133397 0.053038 -0.045559 0.009003 -0.345357 -0.081942 0.147630 -1.000540 -0.483328 -0.523188 -0.597034 -0.550288 1.248118 -0.769030 -0.329732 -0.199432 -0.255814 -0.141488 0.218276 0.220757 0.239591 0.253099 0.168301 0.163422 0.162414 0.169187 0.165602 0.164096 0.166914 0.166420 0.169882 0.166489 0.166176 0.167949 0.157774 0.165536 0.159233 0.161558 0.158871 -0.00000 1.5838 -1.3017 -1.5223 2.5535 -104.8105 -118.8258 -128.0862 10.1245 -3.1420 1.6633 12.4303 -1.5850 -10.8454 10.1245 -3.1420 1.6633 -64.2911 4.0808 -6.4828 -5.3888 8.7380 0.5661 9.2433 2.6571 -3.9136 9.6855 -4968.7004 -1580.5063 -962.2783 196.2456 -90.5017 24.9105 4.7580 8.1801 7.0476 -1213.6953 -1035.9319 -431.4375 31.1775 -27.0620 3.1508 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction iprobenfos CONF328 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6659677 RMSD=2.003e-09 Dipole=-0.6576531,0.3556897,-0.6710158 Quadrupole=7.3467227,0.2214786,-7.5682013,8.8058924,1.7398677,-1.8251322 PG=C01 [X(C13H21O3P1S1)] 0 0.4037658242 1.2246869275 -1.1987601996 0 1.1894508758 -0.0866089853 0.2720959344 0 2.745411537 -0.1927257051 -0.0794303865 0 0.7927473123 -1.5840938157 -0.1217258643 0 0.8435960111 0.3565807002 1.6542647903 0 3.6796045332 0.8961646632 0.29123051 0 -0.6113916418 -2.0545700345 -0.1435693528 0 -0.9467564624 2.1031784272 -0.2488873282 0 4.4288240026 0.4646366606 1.5376354859 0 4.5666917764 1.1239952217 -0.9157155817 0 -0.7168945787 -2.9912576063 -1.3293486633 0 -0.9250456294 -2.7046397671 1.1906653604 0 -2.1678162037 1.2639338163 -0.0050480985 0 -3.0262661602 0.9302403919 -1.0606736074 0 -2.4454997666 0.7747032741 1.2751675476 0 -4.1323385411 0.1136668035 -0.8423014868 0 -3.5547475422 -0.0421175505 1.4955435568 0 -4.3974861159 -0.379148731 0.4378926188 0 3.0879590605 1.7925789774 0.4984069396 0 -1.2543749895 -1.186954562 -0.3026502948 0 -1.1685467338 2.9551438503 -0.8948067481 0 -0.5105395524 2.472089211 0.6774276315 0 4.9900896544 -0.4541536811 1.3454532453 0 5.1332342145 1.2477987637 1.8322708116 0 3.73835041 0.2905836941 2.3655449115 0 5.1211109829 0.2130519554 -1.1585263596 0 5.2844156992 1.9204099673 -0.7005304697 0 3.9732350274 1.4169985837 -1.784733795 0 -0.0360499371 -3.8390982534 -1.2114030237 0 -1.7388209868 -3.3728467562 -1.4048501625 0 -0.4719863642 -2.467830933 -2.2564869343 0 -1.9589431627 -3.0601619177 1.188412217 0 -0.8075778712 -1.9930397309 2.0099098407 0 -0.2620022446 -3.5570444719 1.3642510859 0 -2.8173729681 1.3024704578 -2.0586505316 0 -1.7799283071 1.0181005721 2.0947717858 0 -4.7875154755 -0.1398234168 -1.6687951698 0 -3.7532337522 -0.421412858 2.4920694066 0 -5.2563865969 -1.0194022967 0.6073023916 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] 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 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4038,1.2247,-1.1988;1.1895,-.0866,.2721;2.7454,-.1927,-.0794;.7927,-1.5841,-.1217;.8436,.3566,1.6543;3.6796,.8962,.2912;-.6114,-2.0546,-.1436;-.9468,2.1032,-.2489;4.4288,.4646,1.5376;4.5667,1.124,-.9157;-.7169,-2.9913,-1.3293;-.925,-2.7046,1.1907;-2.1678,1.2639,-.005;-3.0263,.9302,-1.0607;-2.4455,.7747,1.2752;-4.1323,.1137,-.8423;-3.5547,-.0421,1.4955;-4.3975,-.3791,.4379;3.088,1.7926,.4984;-1.2544,-1.187,-.3026;-1.1685,2.9551,-.8948;-.5105,2.4721,.6774;4.9901,-.4542,1.3455;5.1332,1.2478,1.8323;3.7384,.2906,2.3655;5.1211,.2131,-1.1585;5.2844,1.9204,-.7005;3.9732,1.417,-1.7847;-.036,-3.8391,-1.2114;-1.7388,-3.3728,-1.4048;-.472,-2.4678,-2.2565;-1.9589,-3.0602,1.1884;-.8076,-1.993,2.0099;-.262,-3.557,1.3643;-2.8174,1.3025,-2.0587;-1.7799,1.0181,2.0948;-4.7875,-.1398,-1.6688;-3.7532,-.4214,2.4921;-5.2564,-1.0194,.6073; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF3 #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 iprobenfos CONF328 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 38 39 32 31 16 16 16 12 12 12 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 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 1 0 0 0 0 0 0 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 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 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 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 556 A 538 A 538 844 556 77 77 1746.5154728460 39 39 39 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 -0.0452194311 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.121371 0.000000 2.957239 1.598701 0.000000 3.033242 1.598415 2.398039 0.000000 3.014434 1.492120 2.631414 2.631149 0.000000 3.613740 2.677139 1.481819 3.828336 3.192485 0.000000 3.591309 2.699756 3.839102 1.481024 3.341084 5.225757 0.000000 1.870272 3.103220 4.351091 4.078973 3.142921 4.811634 4.172581 0.000000 4.926117 3.521221 2.425058 4.491306 3.588752 1.516928 5.880189 5.896893 0.000000 4.173752 3.779182 2.397955 4.712412 4.588591 1.515107 6.124707 5.639288 2.544149 0.000000 4.364301 3.825671 4.624029 2.391126 4.748168 6.088311 1.514789 5.212822 6.829438 6.709894 0.000000 4.786930 3.488402 4.625485 2.434914 3.565682 5.914185 1.516955 5.018755 6.231262 7.018153 2.544788 0.000000 2.835405 3.629327 5.125153 4.109722 3.556011 5.866461 3.667985 1.501591 6.821613 6.797242 4.686747 4.327099 0.000000 3.445415 4.536797 5.961221 4.667801 4.761912 6.840870 3.947378 2.521734 7.908626 7.596813 4.558896 4.764033 1.400940 0.000000 3.800147 3.867929 5.451276 4.242815 3.337168 6.204820 3.658081 2.516708 6.886317 7.354781 4.894287 3.797993 1.398359 2.411977 0.000000 4.683767 5.440904 6.926709 5.259096 5.572412 7.932443 4.193631 3.802398 8.892738 8.757813 4.641447 4.728904 2.425584 1.392076 2.786767 0.000000 4.953170 4.899614 6.495786 4.888145 4.419228 7.393686 3.924283 3.800915 7.999749 8.551711 4.973012 3.754638 2.425103 2.785502 1.395060 2.413172 0.000000 5.320051 5.597047 7.164033 5.357573 5.430451 8.178467 4.180867 4.305944 8.934493 9.189569 4.846959 4.246460 2.804879 2.416701 2.417158 1.397164 1.393709 0.000000 3.226108 2.680839 2.095870 4.129707 2.904353 1.093858 5.375675 4.115076 2.154378 2.152533 6.379866 6.066993 5.306233 6.368525 5.679665 7.533189 6.963185 7.794354 0.000000 3.060794 2.741054 4.127543 2.093123 3.257837 5.388528 1.091554 3.304920 6.197835 6.292945 2.144412 2.154488 2.632451 2.862990 2.785029 3.203984 3.136219 3.328679 5.326836 0.000000 2.357761 4.021700 5.088516 5.004898 4.159208 5.399134 5.096274 1.091901 6.591658 6.020507 5.979340 6.036691 2.156479 2.752974 3.330723 4.106192 4.515673 4.829042 4.627142 4.185092 0.000000 2.431470 3.098580 4.274961 4.334723 2.695045 4.493328 4.601614 1.088320 5.400661 5.489421 5.823907 5.218597 2.161476 3.424496 2.642439 4.581393 4.032090 4.826519 3.666466 3.860369 1.771507 0.000000 5.506895 3.966364 2.671557 4.587708 4.236280 2.156877 6.012912 6.657928 1.093677 2.789750 6.794198 6.330677 7.484069 8.483393 7.536778 9.398265 8.556082 9.431642 3.063233 6.499737 7.387210 6.266265 0.000000 5.617433 4.446146 3.381037 5.538731 4.384855 2.147438 6.914500 6.482992 1.093776 2.808510 7.886028 7.261968 7.528701 8.662991 7.613895 9.710326 8.789670 9.768617 2.501825 7.161527 7.075622 5.889375 1.775985 0.000000 4.969535 3.319893 2.682801 4.286900 2.981590 2.161703 5.542171 5.663125 1.092008 3.485311 6.653715 5.665595 6.438162 7.609742 6.297880 8.501137 7.352338 8.387862 2.482983 5.850615 6.465865 5.065745 1.778222 1.773793 0.000000 4.824766 4.194571 2.640654 4.799940 5.121477 2.155546 6.247706 6.420205 2.794968 1.093689 6.661763 7.112499 7.454081 8.179468 7.968182 9.259385 9.076327 9.669692 3.061705 6.583264 6.866470 6.339516 2.594657 3.164762 3.786438 0.000000 4.955099 4.662924 3.361198 5.726399 5.264172 2.146646 7.132406 6.250191 2.803694 1.093485 7.780464 7.970265 7.513349 8.377205 8.060249 9.589561 9.316923 10.016147 2.505636 7.250504 6.538283 5.982025 3.148211 2.624946 3.800983 1.775246 0.000000 3.622355 3.773704 2.647040 4.678424 4.769260 2.160351 5.980302 5.199614 3.486071 1.092353 6.452706 7.059324 6.395563 7.053667 7.139727 8.263605 8.340249 8.845066 2.477399 6.025367 5.440200 5.222996 3.785931 3.802229 4.306831 1.777426 1.774293 0.000000 5.082865 4.217084 4.723762 2.638057 5.156506 6.203766 2.157737 6.088224 6.783395 6.775320 1.093752 2.801293 5.660447 5.631226 5.768505 5.704399 5.841734 5.806337 6.663233 3.056798 6.895253 6.604840 6.577039 7.865238 6.640401 6.558889 7.857498 6.635483 0.000000 5.076462 4.710232 5.654931 3.354830 5.471352 7.103554 2.144710 5.652475 7.837369 7.760176 1.093455 2.800970 4.862429 4.504723 4.988393 4.266282 4.775315 4.407542 7.321326 2.495527 6.374074 6.325175 7.833338 8.891257 7.591838 7.744547 8.822726 7.464216 1.776018 0.000000 3.939596 3.850237 4.501925 2.633960 5.000204 5.919716 2.157461 5.014977 6.856579 6.331442 1.092493 3.484853 4.676632 4.416017 5.184724 4.697045 5.428189 5.199214 6.197882 2.463789 5.634539 5.745620 6.845666 7.870346 6.833664 6.298840 7.403636 5.922368 1.778374 1.774601 0.000000 5.444347 4.426515 5.653368 3.386302 4.443577 6.946271 2.145061 5.454396 7.304090 8.032337 2.808301 1.093318 4.490632 4.703284 3.866582 4.349786 3.427756 3.701027 7.035369 2.495714 6.414704 5.741496 7.423274 8.322984 6.713590 8.145503 8.991132 8.004705 3.172282 2.621304 3.798582 0.000000 4.702838 3.262300 4.497800 2.696692 2.893713 5.606796 2.163272 4.679801 5.803716 6.867166 3.486447 1.091483 4.064256 4.785042 3.298945 4.860798 3.408462 4.238316 5.638329 2.489445 5.749104 4.669167 6.035116 6.769626 5.099694 7.074969 7.731362 6.991699 3.792103 3.798903 4.305832 1.771793 0.000000 5.466007 3.917071 4.737868 2.685732 4.077121 6.043071 2.157087 5.925304 6.181248 7.101174 2.789717 1.093779 5.361804 5.801477 4.851766 5.772564 4.818103 5.297111 6.371059 3.062791 6.952249 6.073216 6.100226 7.239761 5.640005 7.039598 8.064030 7.252203 2.600885 3.143699 3.786849 1.776913 1.777819 0.000000 3.334846 4.839066 6.090771 5.011676 5.299353 6.920819 4.450125 2.723157 8.132811 7.474126 4.835286 5.495079 2.154227 1.085426 3.395758 2.149859 3.870909 3.399607 6.453812 3.423994 2.608542 3.765051 8.696558 8.851803 7.973389 8.063286 8.238041 6.797095 5.906718 4.842450 4.444677 5.505713 5.608284 6.470012 0.000000 3.957089 3.655098 5.164490 4.278193 2.741265 5.751011 3.977053 2.713726 6.258221 7.025228 5.378624 3.925179 2.149450 3.393805 1.083503 3.870172 2.152468 3.398406 5.181170 3.299410 3.614347 2.394639 6.968655 6.921957 5.572611 7.671792 7.650675 6.950437 6.128971 5.615110 5.726769 4.181598 3.165380 4.875419 4.290463 0.000000 5.388156 6.284427 7.698952 5.968138 6.557329 8.752548 4.840721 4.668900 9.776885 9.469190 4.981552 5.447336 3.406085 2.148685 3.871474 1.084715 3.397396 2.155814 8.393691 3.930129 4.824398 5.533477 10.236506 10.611514 9.442009 9.928030 10.325982 8.898758 6.039062 4.451589 4.938501 4.969188 5.727756 6.430944 2.472582 4.954877 0.000000 5.797630 5.428675 6.992660 5.371191 4.736880 7.863001 4.414178 4.665053 8.285053 9.122634 5.516040 3.860755 3.404341 3.870069 2.149817 3.398244 1.084585 2.153251 7.461794 3.826331 5.436237 4.709601 8.818248 9.065921 7.526406 9.616828 9.866911 9.020483 6.262087 5.287230 6.123986 3.447027 3.373333 4.826267 4.955468 2.474667 4.296723 0.000000 6.350994 6.521602 8.073647 6.119018 6.340288 9.144465 4.817817 5.390407 9.842317 10.168904 5.314680 4.684106 3.889455 3.399513 3.400874 2.156080 2.153981 1.084589 8.806089 4.107576 5.896082 5.892240 10.288569 10.704437 9.258119 10.598564 11.020954 9.840925 6.205666 4.686227 5.761052 3.921163 4.765205 5.653006 4.295019 4.295317 2.484778 2.483829 0.000000 C13H21O3PS 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 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5056,-1.3536,-1.0956;-1.1606,.2216,.1652;-2.6903,.4471,-.2413;-.5947,1.6004,-.4125;-.885,-.0656,1.6032;-3.7446,-.4742,.2439;.8531,1.9088,-.4567;.726,-2.2367,.0004;-4.4581,.2003,1.4002;-4.635,-.7656,-.9468;1.0782,2.6598,-1.7529;1.2189,2.6953,.7878;2.0293,-1.5094,.1652;2.9338,-1.4163,-.9005;2.3422,-.8847,1.3765;4.1206,-.7022,-.7612;3.5322,-.1705,1.5179;4.4214,-.0727,.4493;-3.2591,-1.3931,.585;1.3979,.9632,-.4809;.8605,-3.1871,-.5201;.2389,-2.4277,.9547;-4.9112,1.14,1.0719;-5.2491,-.455,1.7761;-3.7639,.4088,2.217;-5.0814,.1589,-1.324;-5.4396,-1.4432,-.6483;-4.066,-1.2358,-1.752;.4942,3.5844,-1.7679;2.1371,2.9148,-1.8493;.7892,2.0455,-2.6089;2.2858,2.9332,.7677;1.012,2.1178,1.6906;.6523,3.6301,.8278;2.6984,-1.895,-1.8458;1.6426,-.9417,2.202;4.8111,-.6351,-1.5951;3.758,.3162,2.4605;5.3438,.4878,.5565; 0.6121046 0.2266223 0.2036157 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= 538 RedAO= T EigKep= 1.81D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 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= 553 553 553 553 553 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.66596774928 -1473.66596775 1 1.469335842830e+03 -6.963779692643e+03 2.274309252019e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246094832 LenY= 4245785140 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1031 242.96 0.0310 0.000 75 78 0.14189 76 78 -0.37734 77 78 0.47589 77 79 -0.24788 77 80 -0.14006 -1473.47843143 2 Singlet-A 5.1567 240.43 0.0266 0.000 75 78 0.29199 75 79 -0.13068 76 78 0.33284 77 78 0.33570 77 79 0.38135 77 80 -0.11108 3 Singlet-A 5.5704 222.58 0.1197 0.000 75 78 -0.14949 75 80 0.23835 76 79 -0.16356 76 80 -0.13633 77 78 0.30359 77 80 0.50417 4 Singlet-A 5.6328 220.11 0.0522 0.000 75 78 0.51757 76 78 -0.23313 76 79 0.18261 77 78 -0.17249 77 80 0.31631 5 Singlet-A 5.8291 212.70 0.1180 0.000 75 79 0.42184 76 78 -0.24457 76 79 -0.22339 77 79 0.43861 6 Singlet-A 6.0116 206.24 0.0005 0.000 75 78 -0.12068 75 79 -0.14464 75 80 -0.33876 76 80 0.49517 77 80 0.27326 77 82 -0.10369 7 Singlet-A 6.1423 201.85 0.0340 0.000 75 78 -0.11491 75 79 -0.13365 75 80 0.45988 76 78 -0.16266 76 79 0.20892 76 80 0.35552 77 80 -0.11940 77 82 0.11505 8 Singlet-A 6.2384 198.74 0.1360 0.000 75 79 0.28042 76 79 0.26650 77 81 0.54979 9 Singlet-A 6.3191 196.21 0.2163 0.000 75 78 0.22039 75 79 0.28211 75 80 0.14833 76 78 0.26007 76 79 -0.22318 76 80 0.28839 76 81 0.17811 77 79 -0.23991 77 82 0.10404 10 Singlet-A 6.3846 194.19 0.0133 0.000 75 80 -0.19243 76 82 0.10406 77 81 -0.10829 77 82 0.60896 77 83 -0.18957 PT27196S 2022-12-14T22:05:32.000 -88.85825 -77.19025 -19.15672 -19.15539 -19.09861 -10.23963 -10.23706 -10.21188 -10.18947 -10.17756 -10.17691 -10.17656 -10.17600 -10.17520 -10.15887 -10.15775 -10.15765 -10.15613 -7.94496 -6.67175 -5.90853 -5.90502 -5.89906 -4.83397 -4.83362 -4.83223 -1.08755 -1.03798 -0.98197 -0.86729 -0.80677 -0.79851 -0.78238 -0.75102 -0.74366 -0.69324 -0.69221 -0.67151 -0.63625 -0.61112 -0.59113 -0.58863 -0.55881 -0.53377 -0.51736 -0.48820 -0.47144 -0.46602 -0.46081 -0.45644 -0.45228 -0.44343 -0.42788 -0.42487 -0.41503 -0.41389 -0.40778 -0.39752 -0.39122 -0.39014 -0.38929 -0.37772 -0.37391 -0.36296 -0.35966 -0.35832 -0.35378 -0.34642 -0.34346 -0.33842 -0.32302 -0.31621 -0.30548 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0.48264 0.49638 0.51145 0.51406 0.51959 0.52237 0.52949 0.53359 0.54206 0.54673 0.55269 0.55600 0.56037 0.56591 0.57021 0.57613 0.58292 0.59650 0.59753 0.60292 0.61021 0.61927 0.62722 0.62995 0.63446 0.64523 0.65277 0.65328 0.65994 0.66560 0.67497 0.67882 0.68010 0.68678 0.69602 0.69982 0.70253 0.70332 0.70800 0.71031 0.71727 0.72121 0.72803 0.73309 0.73546 0.74265 0.74832 0.75290 0.76190 0.76986 0.77378 0.77785 0.79080 0.79363 0.79728 0.80141 0.81261 0.82595 0.83976 0.84680 0.85531 0.86260 0.86743 0.87338 0.88140 0.89012 0.90937 0.91234 0.92004 0.93543 0.94539 0.95811 0.96783 0.97987 0.98925 0.99172 1.00631 1.01288 1.02022 1.03058 1.03520 1.04683 1.05574 1.07371 1.08906 1.09820 1.10631 1.11423 1.12531 1.13296 1.15063 1.16136 1.16692 1.18375 1.18981 1.19745 1.20584 1.22902 1.23601 1.24244 1.26448 1.28256 1.29939 1.31551 1.35010 1.35877 1.38971 1.42002 1.42709 1.43941 1.45485 1.46452 1.46681 1.47211 1.47363 1.47766 1.48186 1.49325 1.50143 1.52406 1.53320 1.53794 1.54890 1.55236 1.55703 1.55929 1.56600 1.57326 1.58792 1.59148 1.59702 1.60841 1.61224 1.62432 1.62859 1.64228 1.64744 1.65146 1.65472 1.66971 1.67210 1.67434 1.68383 1.68660 1.68948 1.71279 1.72285 1.72907 1.74122 1.74254 1.75427 1.77693 1.77877 1.78727 1.78892 1.79245 1.80043 1.80657 1.81191 1.82127 1.84644 1.85175 1.86990 1.88462 1.89020 1.90300 1.91055 1.91748 1.93544 1.94218 1.94287 1.95277 1.95902 1.96103 1.96409 1.97308 1.99182 2.00406 2.01391 2.02030 2.04861 2.05619 2.06246 2.07924 2.08707 2.10230 2.11383 2.11783 2.13649 2.16537 2.17066 2.19594 2.20780 2.23540 2.26359 2.29461 2.30260 2.31548 2.33262 2.35106 2.36378 2.37371 2.38490 2.39292 2.40761 2.42590 2.43176 2.45109 2.48232 2.50043 2.50688 2.51327 2.52464 2.52912 2.53399 2.54288 2.54828 2.55925 2.57299 2.57689 2.59513 2.60013 2.61256 2.62195 2.62660 2.63862 2.64709 2.66933 2.67461 2.68671 2.69989 2.70934 2.71261 2.71722 2.72092 2.72855 2.75767 2.77026 2.77458 2.79170 2.79186 2.81224 2.82442 2.83137 2.84282 2.85228 2.86580 2.87253 2.89183 2.89326 2.89503 2.90662 2.91351 2.93604 2.93886 2.94641 2.95182 2.96035 2.97671 2.98159 2.99334 3.00791 3.02750 3.04071 3.05942 3.07728 3.09763 3.10203 3.11421 3.15264 3.17523 3.17673 3.18639 3.26753 3.28678 3.36931 3.38939 3.42101 3.43200 3.46322 3.52041 3.55577 3.58326 3.63338 3.70730 3.78221 3.78567 3.79158 3.80069 3.80402 3.84450 3.85161 3.85924 3.86353 3.94817 3.98785 3.99721 4.03687 4.13292 4.15039 4.15759 4.16070 4.29238 4.29958 4.30747 4.84415 5.08960 5.09785 5.11893 5.13248 5.14751 5.21454 5.27040 5.41423 5.53710 7.34119 7.98342 13.97883 14.05596 14.09463 17.38906 17.48761 17.50110 23.64925 23.80517 23.82933 23.86881 23.96610 23.96682 23.97103 23.98134 23.98598 23.99974 24.07359 24.09731 24.19267 49.91972 49.93753 49.95186 163.46274 189.17974 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 38 39 S P O O O C C C 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 H H 0.133397 0.053038 -0.045559 0.009003 -0.345357 -0.081942 0.147630 -1.000540 -0.483328 -0.523188 -0.597034 -0.550288 1.248118 -0.769030 -0.329732 -0.199432 -0.255814 -0.141488 0.218276 0.220757 0.239591 0.253099 0.168301 0.163422 0.162414 0.169187 0.165602 0.164096 0.166914 0.166420 0.169882 0.166489 0.166176 0.167949 0.157774 0.165536 0.159233 0.161558 0.158871 -0.00000 1.5838 -1.3017 -1.5223 2.5535 -104.8105 -118.8258 -128.0862 10.1245 -3.1420 1.6633 12.4303 -1.5850 -10.8454 10.1245 -3.1420 1.6633 -64.2911 4.0808 -6.4828 -5.3888 8.7380 0.5661 9.2433 2.6571 -3.9136 9.6855 -4968.7004 -1580.5063 -962.2783 196.2456 -90.5017 24.9105 4.7580 8.1801 7.0476 -1213.6953 -1035.9319 -431.4375 31.1775 -27.0620 3.1508 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum iprobenfos CONF328 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6659677 RMSD=1.988e-09 PG=C01 [X(C13H21O3P1S1)] 0 0.4037658242 1.2246869275 -1.1987601996 0 1.1894508758 -0.0866089853 0.2720959344 0 2.745411537 -0.1927257051 -0.0794303865 0 0.7927473123 -1.5840938157 -0.1217258643 0 0.8435960111 0.3565807002 1.6542647903 0 3.6796045332 0.8961646632 0.29123051 0 -0.6113916418 -2.0545700345 -0.1435693528 0 -0.9467564624 2.1031784272 -0.2488873282 0 4.4288240026 0.4646366606 1.5376354859 0 4.5666917764 1.1239952217 -0.9157155817 0 -0.7168945787 -2.9912576063 -1.3293486633 0 -0.9250456294 -2.7046397671 1.1906653604 0 -2.1678162037 1.2639338163 -0.0050480985 0 -3.0262661602 0.9302403919 -1.0606736074 0 -2.4454997666 0.7747032741 1.2751675476 0 -4.1323385411 0.1136668035 -0.8423014868 0 -3.5547475422 -0.0421175505 1.4955435568 0 -4.3974861159 -0.379148731 0.4378926188 0 3.0879590605 1.7925789774 0.4984069396 0 -1.2543749895 -1.186954562 -0.3026502948 0 -1.1685467338 2.9551438503 -0.8948067481 0 -0.5105395524 2.472089211 0.6774276315 0 4.9900896544 -0.4541536811 1.3454532453 0 5.1332342145 1.2477987637 1.8322708116 0 3.73835041 0.2905836941 2.3655449115 0 5.1211109829 0.2130519554 -1.1585263596 0 5.2844156992 1.9204099673 -0.7005304697 0 3.9732350274 1.4169985837 -1.784733795 0 -0.0360499371 -3.8390982534 -1.2114030237 0 -1.7388209868 -3.3728467562 -1.4048501625 0 -0.4719863642 -2.467830933 -2.2564869343 0 -1.9589431627 -3.0601619177 1.188412217 0 -0.8075778712 -1.9930397309 2.0099098407 0 -0.2620022446 -3.5570444719 1.3642510859 0 -2.8173729681 1.3024704578 -2.0586505316 0 -1.7799283071 1.0181005721 2.0947717858 0 -4.7875154755 -0.1398234168 -1.6687951698 0 -3.7532337522 -0.421412858 2.4920694066 0 -5.2563865969 -1.0194022967 0.6073023916 Gaussian 16 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H21O3PS)] 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 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4038,1.2247,-1.1988;1.1895,-.0866,.2721;2.7454,-.1927,-.0794;.7927,-1.5841,-.1217;.8436,.3566,1.6543;3.6796,.8962,.2912;-.6114,-2.0546,-.1436;-.9468,2.1032,-.2489;4.4288,.4646,1.5376;4.5667,1.124,-.9157;-.7169,-2.9913,-1.3293;-.925,-2.7046,1.1907;-2.1678,1.2639,-.005;-3.0263,.9302,-1.0607;-2.4455,.7747,1.2752;-4.1323,.1137,-.8423;-3.5547,-.0421,1.4955;-4.3975,-.3791,.4379;3.088,1.7926,.4984;-1.2544,-1.187,-.3026;-1.1685,2.9551,-.8948;-.5105,2.4721,.6774;4.9901,-.4542,1.3455;5.1332,1.2478,1.8323;3.7384,.2906,2.3655;5.1211,.2131,-1.1585;5.2844,1.9204,-.7005;3.9732,1.417,-1.7847;-.036,-3.8391,-1.2114;-1.7388,-3.3728,-1.4048;-.472,-2.4678,-2.2565;-1.9589,-3.0602,1.1884;-.8076,-1.993,2.0099;-.262,-3.557,1.3643;-2.8174,1.3025,-2.0587;-1.7799,1.0181,2.0948;-4.7875,-.1398,-1.6688;-3.7532,-.4214,2.4921;-5.2564,-1.0194,.6073; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/octanol/CONF3 #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 iprobenfos CONF328 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 38 39 32 31 16 16 16 12 12 12 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 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 1 0 0 0 0 0 0 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 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 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 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 1015 A 907 A 907 1303 1015 77 77 1746.5154728460 39 39 39 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 -0.0452194311 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.121371 0.000000 2.957239 1.598701 0.000000 3.033242 1.598415 2.398039 0.000000 3.014434 1.492120 2.631414 2.631149 0.000000 3.613740 2.677139 1.481819 3.828336 3.192485 0.000000 3.591309 2.699756 3.839102 1.481024 3.341084 5.225757 0.000000 1.870272 3.103220 4.351091 4.078973 3.142921 4.811634 4.172581 0.000000 4.926117 3.521221 2.425058 4.491306 3.588752 1.516928 5.880189 5.896893 0.000000 4.173752 3.779182 2.397955 4.712412 4.588591 1.515107 6.124707 5.639288 2.544149 0.000000 4.364301 3.825671 4.624029 2.391126 4.748168 6.088311 1.514789 5.212822 6.829438 6.709894 0.000000 4.786930 3.488402 4.625485 2.434914 3.565682 5.914185 1.516955 5.018755 6.231262 7.018153 2.544788 0.000000 2.835405 3.629327 5.125153 4.109722 3.556011 5.866461 3.667985 1.501591 6.821613 6.797242 4.686747 4.327099 0.000000 3.445415 4.536797 5.961221 4.667801 4.761912 6.840870 3.947378 2.521734 7.908626 7.596813 4.558896 4.764033 1.400940 0.000000 3.800147 3.867929 5.451276 4.242815 3.337168 6.204820 3.658081 2.516708 6.886317 7.354781 4.894287 3.797993 1.398359 2.411977 0.000000 4.683767 5.440904 6.926709 5.259096 5.572412 7.932443 4.193631 3.802398 8.892738 8.757813 4.641447 4.728904 2.425584 1.392076 2.786767 0.000000 4.953170 4.899614 6.495786 4.888145 4.419228 7.393686 3.924283 3.800915 7.999749 8.551711 4.973012 3.754638 2.425103 2.785502 1.395060 2.413172 0.000000 5.320051 5.597047 7.164033 5.357573 5.430451 8.178467 4.180867 4.305944 8.934493 9.189569 4.846959 4.246460 2.804879 2.416701 2.417158 1.397164 1.393709 0.000000 3.226108 2.680839 2.095870 4.129707 2.904353 1.093858 5.375675 4.115076 2.154378 2.152533 6.379866 6.066993 5.306233 6.368525 5.679665 7.533189 6.963185 7.794354 0.000000 3.060794 2.741054 4.127543 2.093123 3.257837 5.388528 1.091554 3.304920 6.197835 6.292945 2.144412 2.154488 2.632451 2.862990 2.785029 3.203984 3.136219 3.328679 5.326836 0.000000 2.357761 4.021700 5.088516 5.004898 4.159208 5.399134 5.096274 1.091901 6.591658 6.020507 5.979340 6.036691 2.156479 2.752974 3.330723 4.106192 4.515673 4.829042 4.627142 4.185092 0.000000 2.431470 3.098580 4.274961 4.334723 2.695045 4.493328 4.601614 1.088320 5.400661 5.489421 5.823907 5.218597 2.161476 3.424496 2.642439 4.581393 4.032090 4.826519 3.666466 3.860369 1.771507 0.000000 5.506895 3.966364 2.671557 4.587708 4.236280 2.156877 6.012912 6.657928 1.093677 2.789750 6.794198 6.330677 7.484069 8.483393 7.536778 9.398265 8.556082 9.431642 3.063233 6.499737 7.387210 6.266265 0.000000 5.617433 4.446146 3.381037 5.538731 4.384855 2.147438 6.914500 6.482992 1.093776 2.808510 7.886028 7.261968 7.528701 8.662991 7.613895 9.710326 8.789670 9.768617 2.501825 7.161527 7.075622 5.889375 1.775985 0.000000 4.969535 3.319893 2.682801 4.286900 2.981590 2.161703 5.542171 5.663125 1.092008 3.485311 6.653715 5.665595 6.438162 7.609742 6.297880 8.501137 7.352338 8.387862 2.482983 5.850615 6.465865 5.065745 1.778222 1.773793 0.000000 4.824766 4.194571 2.640654 4.799940 5.121477 2.155546 6.247706 6.420205 2.794968 1.093689 6.661763 7.112499 7.454081 8.179468 7.968182 9.259385 9.076327 9.669692 3.061705 6.583264 6.866470 6.339516 2.594657 3.164762 3.786438 0.000000 4.955099 4.662924 3.361198 5.726399 5.264172 2.146646 7.132406 6.250191 2.803694 1.093485 7.780464 7.970265 7.513349 8.377205 8.060249 9.589561 9.316923 10.016147 2.505636 7.250504 6.538283 5.982025 3.148211 2.624946 3.800983 1.775246 0.000000 3.622355 3.773704 2.647040 4.678424 4.769260 2.160351 5.980302 5.199614 3.486071 1.092353 6.452706 7.059324 6.395563 7.053667 7.139727 8.263605 8.340249 8.845066 2.477399 6.025367 5.440200 5.222996 3.785931 3.802229 4.306831 1.777426 1.774293 0.000000 5.082865 4.217084 4.723762 2.638057 5.156506 6.203766 2.157737 6.088224 6.783395 6.775320 1.093752 2.801293 5.660447 5.631226 5.768505 5.704399 5.841734 5.806337 6.663233 3.056798 6.895253 6.604840 6.577039 7.865238 6.640401 6.558889 7.857498 6.635483 0.000000 5.076462 4.710232 5.654931 3.354830 5.471352 7.103554 2.144710 5.652475 7.837369 7.760176 1.093455 2.800970 4.862429 4.504723 4.988393 4.266282 4.775315 4.407542 7.321326 2.495527 6.374074 6.325175 7.833338 8.891257 7.591838 7.744547 8.822726 7.464216 1.776018 0.000000 3.939596 3.850237 4.501925 2.633960 5.000204 5.919716 2.157461 5.014977 6.856579 6.331442 1.092493 3.484853 4.676632 4.416017 5.184724 4.697045 5.428189 5.199214 6.197882 2.463789 5.634539 5.745620 6.845666 7.870346 6.833664 6.298840 7.403636 5.922368 1.778374 1.774601 0.000000 5.444347 4.426515 5.653368 3.386302 4.443577 6.946271 2.145061 5.454396 7.304090 8.032337 2.808301 1.093318 4.490632 4.703284 3.866582 4.349786 3.427756 3.701027 7.035369 2.495714 6.414704 5.741496 7.423274 8.322984 6.713590 8.145503 8.991132 8.004705 3.172282 2.621304 3.798582 0.000000 4.702838 3.262300 4.497800 2.696692 2.893713 5.606796 2.163272 4.679801 5.803716 6.867166 3.486447 1.091483 4.064256 4.785042 3.298945 4.860798 3.408462 4.238316 5.638329 2.489445 5.749104 4.669167 6.035116 6.769626 5.099694 7.074969 7.731362 6.991699 3.792103 3.798903 4.305832 1.771793 0.000000 5.466007 3.917071 4.737868 2.685732 4.077121 6.043071 2.157087 5.925304 6.181248 7.101174 2.789717 1.093779 5.361804 5.801477 4.851766 5.772564 4.818103 5.297111 6.371059 3.062791 6.952249 6.073216 6.100226 7.239761 5.640005 7.039598 8.064030 7.252203 2.600885 3.143699 3.786849 1.776913 1.777819 0.000000 3.334846 4.839066 6.090771 5.011676 5.299353 6.920819 4.450125 2.723157 8.132811 7.474126 4.835286 5.495079 2.154227 1.085426 3.395758 2.149859 3.870909 3.399607 6.453812 3.423994 2.608542 3.765051 8.696558 8.851803 7.973389 8.063286 8.238041 6.797095 5.906718 4.842450 4.444677 5.505713 5.608284 6.470012 0.000000 3.957089 3.655098 5.164490 4.278193 2.741265 5.751011 3.977053 2.713726 6.258221 7.025228 5.378624 3.925179 2.149450 3.393805 1.083503 3.870172 2.152468 3.398406 5.181170 3.299410 3.614347 2.394639 6.968655 6.921957 5.572611 7.671792 7.650675 6.950437 6.128971 5.615110 5.726769 4.181598 3.165380 4.875419 4.290463 0.000000 5.388156 6.284427 7.698952 5.968138 6.557329 8.752548 4.840721 4.668900 9.776885 9.469190 4.981552 5.447336 3.406085 2.148685 3.871474 1.084715 3.397396 2.155814 8.393691 3.930129 4.824398 5.533477 10.236506 10.611514 9.442009 9.928030 10.325982 8.898758 6.039062 4.451589 4.938501 4.969188 5.727756 6.430944 2.472582 4.954877 0.000000 5.797630 5.428675 6.992660 5.371191 4.736880 7.863001 4.414178 4.665053 8.285053 9.122634 5.516040 3.860755 3.404341 3.870069 2.149817 3.398244 1.084585 2.153251 7.461794 3.826331 5.436237 4.709601 8.818248 9.065921 7.526406 9.616828 9.866911 9.020483 6.262087 5.287230 6.123986 3.447027 3.373333 4.826267 4.955468 2.474667 4.296723 0.000000 6.350994 6.521602 8.073647 6.119018 6.340288 9.144465 4.817817 5.390407 9.842317 10.168904 5.314680 4.684106 3.889455 3.399513 3.400874 2.156080 2.153981 1.084589 8.806089 4.107576 5.896082 5.892240 10.288569 10.704437 9.258119 10.598564 11.020954 9.840925 6.205666 4.686227 5.761052 3.921163 4.765205 5.653006 4.295019 4.295317 2.484778 2.483829 0.000000 C13H21O3PS 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 0 0 267.17606099999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;3;4;5;2;1;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5056,-1.3536,-1.0956;-1.1606,.2216,.1652;-2.6903,.4471,-.2413;-.5947,1.6004,-.4125;-.885,-.0656,1.6032;-3.7446,-.4742,.2439;.8531,1.9088,-.4567;.726,-2.2367,.0004;-4.4581,.2003,1.4002;-4.635,-.7656,-.9468;1.0782,2.6598,-1.7529;1.2189,2.6953,.7878;2.0293,-1.5094,.1652;2.9338,-1.4163,-.9005;2.3422,-.8847,1.3765;4.1206,-.7022,-.7612;3.5322,-.1705,1.5179;4.4214,-.0727,.4493;-3.2591,-1.3931,.585;1.3979,.9632,-.4809;.8605,-3.1871,-.5201;.2389,-2.4277,.9547;-4.9112,1.14,1.0719;-5.2491,-.455,1.7761;-3.7639,.4088,2.217;-5.0814,.1589,-1.324;-5.4396,-1.4432,-.6483;-4.066,-1.2358,-1.752;.4942,3.5844,-1.7679;2.1371,2.9148,-1.8493;.7892,2.0455,-2.6089;2.2858,2.9332,.7677;1.012,2.1178,1.6906;.6523,3.6301,.8278;2.6984,-1.895,-1.8458;1.6426,-.9417,2.202;4.8111,-.6351,-1.5951;3.758,.3162,2.4605;5.3438,.4878,.5565; 0.6121046 0.2266223 0.2036157 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= 907 RedAO= T EigKep= 1.13D-06 NBF= 907 NBsUse= 907 1.00D-06 EigRej= -1.00D+00 NBFU= 907 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= 997 997 997 997 997 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.67155690805 -1473.75326117193 -0.081704263878 -1473.75209649753 0.001164674401 -1473.75500666967 -0.002910172143 -1473.75504443082 -0.000037761148 -1473.75505556404 -0.000011133218 -1473.75505638113 -0.000000817090 -1473.75505646860 -0.000000087473 -1473.75505647824 -0.000000009639 -1473.75505647875 -0.000000000513 -1473.75505647868 0.000000000071 -1473.75505647869 -0.000000000002 -1473.75505648 12 1.469038826890e+03 -6.964168519492e+03 2.274906006078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244638440 LenY= 4243607200 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. PT24892.500S 2022-12-14T22:22:54.000 -88.85587 -77.17320 -19.15523 -19.15354 -19.09469 -10.23724 -10.23457 -10.20921 -10.18782 -10.17591 -10.17519 -10.17490 -10.17439 -10.17346 -10.15737 -10.15625 -10.15606 -10.15445 -7.94167 -6.65070 -5.90478 -5.90171 -5.89666 -4.81340 -4.81315 -4.81122 -1.07945 -1.03216 -0.97296 -0.86510 -0.80325 -0.79577 -0.78045 -0.74931 -0.74020 -0.69243 -0.69135 -0.66756 -0.63203 -0.60958 -0.58906 -0.58658 -0.55633 -0.52978 -0.51561 -0.48455 -0.46844 -0.46353 -0.45959 -0.45441 -0.45104 -0.44192 -0.42621 -0.42335 -0.41328 -0.41116 -0.40599 -0.39643 -0.39060 -0.38961 -0.38844 -0.37657 -0.37258 -0.36238 -0.35873 -0.35707 -0.35210 -0.34457 -0.34193 -0.33707 -0.32182 -0.31491 -0.30466 -0.29710 -0.26556 -0.25932 -0.24815 -0.03251 -0.01876 -0.01012 0.00597 0.01069 0.01932 0.02039 0.02897 0.03149 0.03336 0.03566 0.04319 0.04723 0.04906 0.05029 0.05462 0.05801 0.06017 0.06359 0.07082 0.07156 0.07254 0.07567 0.07658 0.08112 0.08393 0.08801 0.09374 0.09801 0.10386 0.10856 0.11137 0.11204 0.11811 0.12069 0.12346 0.12530 0.12778 0.13394 0.13526 0.13901 0.14048 0.14308 0.14538 0.15153 0.15503 0.15696 0.15837 0.16061 0.16486 0.16697 0.17289 0.17394 0.17594 0.18433 0.18698 0.18864 0.18930 0.19209 0.19322 0.19768 0.20017 0.20170 0.20396 0.21313 0.21476 0.21760 0.21960 0.22223 0.22562 0.22766 0.22930 0.22986 0.23105 0.23858 0.23897 0.24305 0.24421 0.24649 0.24994 0.25382 0.25717 0.25966 0.26135 0.26240 0.27074 0.27147 0.27555 0.27968 0.28326 0.28594 0.28913 0.29117 0.29665 0.30104 0.30609 0.30749 0.31058 0.31456 0.32085 0.32294 0.32478 0.32954 0.33228 0.33578 0.34181 0.34334 0.34785 0.35457 0.35585 0.35877 0.36688 0.36879 0.37129 0.37811 0.37959 0.38443 0.39091 0.39445 0.39712 0.40439 0.40598 0.40937 0.41691 0.42058 0.42538 0.42715 0.43185 0.43306 0.44218 0.44715 0.44964 0.45815 0.46016 0.46332 0.47049 0.47567 0.47828 0.48159 0.48717 0.48993 0.49524 0.49994 0.50032 0.50689 0.51534 0.51923 0.52897 0.53351 0.53480 0.53840 0.54057 0.54234 0.54857 0.55340 0.55446 0.55660 0.56393 0.56849 0.57156 0.57231 0.57798 0.58195 0.58826 0.59117 0.59709 0.59999 0.60135 0.60328 0.60706 0.60866 0.61633 0.62017 0.62398 0.62764 0.63116 0.63248 0.63915 0.64551 0.64630 0.65117 0.65352 0.66497 0.67107 0.67496 0.68023 0.68312 0.68464 0.68954 0.69300 0.69826 0.70707 0.70978 0.71265 0.71958 0.72054 0.72390 0.72966 0.73851 0.73989 0.74870 0.75138 0.75416 0.76320 0.76859 0.77306 0.78438 0.78518 0.79128 0.79794 0.80080 0.81012 0.82026 0.82413 0.82596 0.83091 0.83613 0.84062 0.84798 0.85017 0.85848 0.86659 0.86946 0.87645 0.88022 0.89358 0.89873 0.90603 0.91515 0.92278 0.92929 0.93585 0.93923 0.94660 0.95871 0.96468 0.96875 0.97153 0.97529 0.98645 0.99252 0.99812 1.00402 1.01003 1.01208 1.02096 1.02383 1.03775 1.04312 1.04468 1.04953 1.06151 1.07144 1.07456 1.07890 1.08508 1.08898 1.09289 1.09731 1.10357 1.10712 1.11011 1.12589 1.12890 1.13105 1.13433 1.13789 1.13973 1.14206 1.14632 1.15189 1.15466 1.16115 1.16784 1.17278 1.18024 1.18262 1.18526 1.18837 1.19390 1.19721 1.20152 1.20990 1.21330 1.21821 1.22151 1.22467 1.23626 1.23976 1.24181 1.24607 1.24787 1.25679 1.26215 1.26370 1.26943 1.27866 1.28144 1.28738 1.29128 1.29259 1.29604 1.30217 1.30633 1.31088 1.31900 1.32194 1.32408 1.32798 1.33817 1.34340 1.34616 1.35659 1.36077 1.36507 1.36958 1.37641 1.37860 1.38317 1.38948 1.39469 1.40019 1.40458 1.40607 1.41338 1.41763 1.42411 1.42985 1.43281 1.43634 1.44431 1.44695 1.44797 1.45661 1.47041 1.47485 1.48222 1.49513 1.49781 1.50702 1.50982 1.51163 1.51474 1.52806 1.53101 1.53570 1.53621 1.54296 1.54895 1.55961 1.56443 1.57595 1.57982 1.58060 1.59280 1.59951 1.60317 1.60665 1.62858 1.63913 1.64854 1.64947 1.66300 1.67164 1.67906 1.68657 1.69636 1.71494 1.71738 1.72183 1.73756 1.73828 1.75590 1.76496 1.76697 1.77541 1.78100 1.79500 1.80942 1.81841 1.82831 1.84802 1.86498 1.87501 1.88585 1.89523 1.90181 1.90441 1.91872 1.92756 1.94005 1.94927 1.95379 1.96833 1.97100 1.98039 1.99736 2.00494 2.01428 2.01835 2.01889 2.02653 2.03979 2.04991 2.05373 2.05754 2.06400 2.07434 2.07827 2.08811 2.10114 2.10702 2.11517 2.11614 2.12644 2.13386 2.13669 2.15340 2.16620 2.17087 2.18699 2.20386 2.20812 2.22609 2.23838 2.25472 2.26470 2.27692 2.29001 2.30865 2.31341 2.33254 2.33586 2.34415 2.34505 2.35919 2.38538 2.39716 2.41730 2.42510 2.43495 2.46426 2.47563 2.47800 2.49264 2.49589 2.51265 2.53610 2.53951 2.55011 2.55465 2.59653 2.63080 2.67828 2.70388 2.72095 2.75309 2.76389 2.77680 2.78252 2.78717 2.79146 2.79972 2.80195 2.80966 2.82757 2.83367 2.84251 2.86056 2.86413 2.87357 2.88511 2.89066 2.90097 2.90758 2.91419 2.91793 2.93862 2.94462 2.94768 2.95709 2.96218 2.96487 2.96980 2.97980 2.99949 3.00231 3.00487 3.03296 3.03591 3.03995 3.05443 3.06209 3.07325 3.08867 3.09098 3.10761 3.11178 3.12281 3.13162 3.13428 3.13960 3.15024 3.15413 3.17119 3.17622 3.19579 3.21505 3.22112 3.22469 3.22769 3.23684 3.24387 3.24525 3.25708 3.25758 3.26199 3.28299 3.28434 3.29601 3.30520 3.31172 3.31263 3.33630 3.33901 3.35177 3.35559 3.36904 3.38359 3.38735 3.39411 3.39983 3.41363 3.41670 3.42708 3.43104 3.43803 3.45249 3.46296 3.47028 3.48006 3.50880 3.54286 3.54676 3.55282 3.55629 3.56767 3.57932 3.59069 3.60063 3.62100 3.62684 3.63623 3.65290 3.65985 3.66990 3.67301 3.68044 3.68774 3.69589 3.70474 3.71620 3.71954 3.72753 3.73496 3.74134 3.76570 3.77818 3.79655 3.80164 3.81103 3.81702 3.83422 3.85737 3.86288 3.87382 3.88776 3.89841 3.90831 3.91314 3.92222 3.93776 3.95166 3.96139 3.99409 3.99860 4.02173 4.04643 4.10902 4.12790 4.15606 4.16813 4.17789 4.18300 4.19180 4.19635 4.22261 4.23484 4.24253 4.27845 4.28643 4.29289 4.30252 4.30497 4.31877 4.32735 4.33259 4.33329 4.33756 4.34171 4.34239 4.35042 4.35372 4.35690 4.37090 4.38379 4.39091 4.39482 4.40107 4.41363 4.41963 4.42927 4.45247 4.45904 4.46730 4.47756 4.48481 4.49922 4.52071 4.53587 4.54033 4.54221 4.54664 4.55115 4.55492 4.55967 4.56804 4.57649 4.58302 4.59018 4.59755 4.60602 4.61527 4.62359 4.62736 4.65290 4.68791 4.70444 4.71441 4.72405 4.72978 4.74414 4.76243 4.77626 4.78847 4.79239 4.81198 4.82310 4.84043 4.85579 4.86591 4.88761 4.89464 4.91889 4.95001 4.98884 5.01461 5.08690 5.09572 5.10034 5.12308 5.14064 5.20068 5.20538 5.21448 5.23580 5.26435 5.28044 5.30610 5.31414 5.32266 5.36049 5.39279 5.39842 5.42148 5.43918 5.44921 5.48384 5.50235 5.51036 5.53261 5.54995 5.57232 5.63632 5.66279 5.70101 5.71393 5.72353 5.76431 5.77610 5.78206 5.78417 5.79061 5.79431 5.79985 5.81075 5.81897 5.82434 5.82853 5.83993 5.86505 5.90741 5.94774 5.95510 5.96492 5.99846 6.00370 6.01458 6.18776 6.23475 6.33930 6.36856 6.55861 6.63893 7.11569 7.11745 7.15714 7.16684 7.16927 7.18595 7.19609 7.21580 7.25050 7.25969 7.28661 7.29553 7.29905 7.30670 7.31923 7.32683 7.33783 7.35320 7.37431 7.39061 7.45113 7.45214 7.47711 7.49770 7.50752 7.52258 7.52525 7.53958 7.57431 7.63918 7.64821 7.69038 7.70629 7.73677 7.77336 7.78768 7.80039 7.87054 7.90899 7.91014 7.93491 7.95591 7.96470 7.97272 7.97746 7.99270 8.00675 8.09640 8.11887 8.13153 8.16533 8.17480 8.24021 8.29804 8.31188 8.32404 8.34328 8.36207 8.39925 8.45667 8.48308 8.49250 8.50031 8.52539 8.54731 8.64606 9.38815 14.16358 14.27090 14.34186 14.41540 14.42256 14.43769 14.44704 14.45661 14.46752 14.51925 14.54033 14.55433 14.59428 14.73190 14.85279 14.87933 14.97432 15.12267 17.57289 17.79758 17.93896 23.97318 24.21623 24.23853 24.38051 24.42745 24.43576 24.55470 24.56216 24.95085 24.99023 25.36913 25.40732 25.79361 50.13243 50.21078 50.21934 164.46313 189.42035 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 38 39 S P O O O C C C 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 H H -0.488679 0.925606 -0.354163 -0.463734 -0.598657 0.280756 0.080168 -0.653847 -0.467052 -0.545354 -0.517583 -0.522307 1.587101 -0.647739 -0.337868 -0.294883 -0.436150 -0.253308 0.187910 0.422110 0.187916 0.170394 0.172101 0.168638 0.158009 0.166012 0.168283 0.155933 0.164852 0.170731 0.159897 0.173936 0.151916 0.167919 0.149849 0.154163 0.152113 0.153673 0.151340 -0.00000 1.4085 -1.1642 -1.6479 2.4606 -104.7520 -118.2161 -127.3999 9.5052 -2.7425 1.4502 12.0373 -1.4268 -10.6106 9.5052 -2.7425 1.4502 -66.1164 4.6174 -6.2797 -6.2918 9.3239 -0.1411 8.3151 2.5300 -4.1288 9.6541 -4977.3816 -1578.4279 -960.4931 188.1535 -85.8987 22.5076 3.8628 8.2938 6.5898 -1211.2919 -1036.3931 -430.9043 29.6592 -26.0079 2.8460 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 APULGAR 2022-12-14T00:00:00.000 0 Single Point iprobenfos CONF328 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.7550565 RMSD=3.316e-09 Dipole=-0.5818237,0.3034854,-0.7117207 Quadrupole=7.1765008,0.2669657,-7.4434665,8.2704617,1.4865276,-1.6989956 PG=C01 [X(C13H21O3P1S1)] 0 0.4037658242 1.2246869275 -1.1987601996 0 1.1894508758 -0.0866089853 0.2720959344 0 2.745411537 -0.1927257051 -0.0794303865 0 0.7927473123 -1.5840938157 -0.1217258643 0 0.8435960111 0.3565807002 1.6542647903 0 3.6796045332 0.8961646632 0.29123051 0 -0.6113916418 -2.0545700345 -0.1435693528 0 -0.9467564624 2.1031784272 -0.2488873282 0 4.4288240026 0.4646366606 1.5376354859 0 4.5666917764 1.1239952217 -0.9157155817 0 -0.7168945787 -2.9912576063 -1.3293486633 0 -0.9250456294 -2.7046397671 1.1906653604 0 -2.1678162037 1.2639338163 -0.0050480985 0 -3.0262661602 0.9302403919 -1.0606736074 0 -2.4454997666 0.7747032741 1.2751675476 0 -4.1323385411 0.1136668035 -0.8423014868 0 -3.5547475422 -0.0421175505 1.4955435568 0 -4.3974861159 -0.379148731 0.4378926188 0 3.0879590605 1.7925789774 0.4984069396 0 -1.2543749895 -1.186954562 -0.3026502948 0 -1.1685467338 2.9551438503 -0.8948067481 0 -0.5105395524 2.472089211 0.6774276315 0 4.9900896544 -0.4541536811 1.3454532453 0 5.1332342145 1.2477987637 1.8322708116 0 3.73835041 0.2905836941 2.3655449115 0 5.1211109829 0.2130519554 -1.1585263596 0 5.2844156992 1.9204099673 -0.7005304697 0 3.9732350274 1.4169985837 -1.784733795 0 -0.0360499371 -3.8390982534 -1.2114030237 0 -1.7388209868 -3.3728467562 -1.4048501625 0 -0.4719863642 -2.467830933 -2.2564869343 0 -1.9589431627 -3.0601619177 1.188412217 0 -0.8075778712 -1.9930397309 2.0099098407 0 -0.2620022446 -3.5570444719 1.3642510859 0 -2.8173729681 1.3024704578 -2.0586505316 0 -1.7799283071 1.0181005721 2.0947717858 0 -4.7875154755 -0.1398234168 -1.6687951698 0 -3.7532337522 -0.421412858 2.4920694066 0 -5.2563865969 -1.0194022967 0.6073023916