Gaussian 16 GINC-CIBELES2-303 APULGAR Optimization iprobenfos CONF240 water 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=Water) 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:.2201,1.0978,2.1125;1.3076,-.0804,.8025;1.7393,.9629,-.3158;.3258,-1.0531,.0086;2.3822,-.7691,1.5622;2.1069,.6055,-1.681;.1055,-2.4406,.3804;-.8532,2.1075,1.0117;2.4051,1.9087,-2.3845;3.2821,-.3494,-1.7006;-.6836,-2.5396,1.6681;-.611,-3.0756,-.789;-1.7527,1.3095,.1212;-1.5752,1.335,-1.2581;-2.7698,.5231,.6574;-2.3911,.5772,-2.0888;-3.5862,-.2317,-.1697;-3.3967,-.2095,-1.5472;1.2384,.1352,-2.1477;1.081,-2.9152,.5092;-.2226,2.7864,.4407;-1.4284,2.7098,1.7171;2.6202,1.7103,-3.4341;1.5538,2.5891,-2.3432;3.2727,2.4075,-1.9508;3.5792,-.5274,-2.7343;3.0396,-1.3196,-1.2654;4.1401,.0665,-1.1713;-.8734,-3.5897,1.8909;-.1425,-2.1212,2.5171;-1.6464,-2.0343,1.5845;-1.5831,-2.6091,-.9592;-.7765,-4.1328,-.5827;-.0241,-3.0021,-1.7047;-.7921,1.9482,-1.6882;-2.9171,.4931,1.7305;-2.2389,.6033,-3.16;-4.3718,-.8397,.2597;-4.0312,-.803,-2.1921; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595577/Gau-31415.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595577/" chk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF240/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF240 water 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 2.0705 1.8393 1.5892 1.5938 1.4853 1.4583 1.4532 1.5107 1.5143 1.0924 1.5135 1.5114 1.0924 1.4963 1.0884 1.0914 1.0897 1.0906 1.0907 1.0902 1.0906 1.0905 1.0902 1.0902 1.0905 1.0915 1.0898 1.0902 1.3909 1.393 1.3892 1.0837 1.3857 1.0836 1.3869 1.0822 1.3906 1.0822 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 103.8984 102.3764 109.8109 108.6758 102.5594 117.8913 114.6745 124.4974 123.2718 105.9173 111.241 107.7567 112.6319 109.2303 109.8787 111.0483 105.9659 108.0353 112.5591 109.6823 109.3952 114.4711 108.559 102.9293 111.636 111.2282 107.4682 109.2928 111.5045 111.4914 107.7103 108.0109 108.6967 109.0666 112.5347 111.3335 107.0776 107.9448 108.6955 109.1268 112.2509 111.3954 107.2749 107.951 108.6692 111.305 109.4572 111.4912 107.9969 108.6401 107.8249 120.2445 120.7233 119.0299 120.5345 119.7506 119.7147 120.5222 119.7415 119.7331 120.1097 119.7455 120.1447 120.1508 119.793 120.0561 119.6496 120.2326 120.1178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44.653 -63.7488 170.0835 58.3371 -67.122 179.1775 -157.3283 -43.4764 83.5242 -98.472 153.2482 24.2151 178.6202 -58.6847 61.8152 70.5544 -166.9214 -49.7658 -176.0937 -57.1244 64.5722 62.099 -178.9317 -57.2351 -60.2857 58.6836 -179.6198 -175.3437 65.9835 -56.3343 -56.6034 -175.2762 62.406 65.4156 -53.2572 -175.575 177.1985 -64.0191 58.1049 58.5772 177.3596 -60.5163 -63.4625 55.3199 177.444 -62.5504 178.1427 58.9331 59.0082 -60.2988 -179.5084 -178.7898 61.9032 -57.3064 -114.0479 65.3876 9.7816 -170.7829 129.8155 -50.749 178.8075 -0.9915 -0.6375 179.5635 -178.9161 0.4303 0.5262 179.8726 0.2658 -179.7314 -179.9352 0.0677 -0.0427 179.9047 -179.3892 0.5583 0.225 -179.7986 -179.7779 0.1985 -0.3358 179.6877 179.7169 -0.2596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1808.4359962377 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= 1.39D-06 NBF= 538 NBsUse= 538 1.00D-06 EigRej= -1.00D+00 NBFU= 538 Berny optimization. local minimum Step number 24 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00245 0.00480 0.00589 0.00604 0.00625 0.00781 0.00909 0.01495 0.01733 0.01879 0.02213 0.02239 0.02246 0.02252 0.02258 0.02273 0.02349 0.02550 0.03179 0.04245 0.04831 0.05183 0.05460 0.05609 0.05733 0.05766 0.05820 0.05894 0.05901 0.05916 0.06024 0.06370 0.07690 0.07883 0.08560 0.11597 0.12674 0.13092 0.14110 0.14481 0.15663 0.15784 0.15917 0.15951 0.15992 0.15996 0.15999 0.16000 0.16000 0.16008 0.16011 0.16022 0.16048 0.16064 0.16125 0.16405 0.16636 0.17314 0.17748 0.18514 0.19579 0.20357 0.21959 0.22004 0.22033 0.23282 0.23729 0.24421 0.25613 0.27888 0.29433 0.30389 0.31208 0.31335 0.31726 0.32438 0.34315 0.34523 0.34555 0.34653 0.34699 0.34738 0.34753 0.34760 0.34792 0.34806 0.34826 0.34839 0.34850 0.34899 0.35060 0.35113 0.35513 0.35593 0.35728 0.35734 0.35969 0.37315 0.38818 0.42316 0.43105 0.43573 0.47489 0.47536 0.48365 0.51810 0.53307 0.55615 0.79085 0.88004 -1.65131318e-05 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 3.96769 3.53691 3.01635 3.01944 2.83012 2.81158 2.79630 2.86077 2.86697 2.06120 2.86793 2.86333 2.06348 2.83840 2.05683 2.06303 2.06522 2.06335 2.06609 2.06599 2.06435 2.06564 2.06583 2.06352 2.06429 2.06666 2.06507 2.06391 2.64146 2.64496 2.63563 2.04799 2.63119 2.05030 2.63471 2.04911 2.64014 2.04901 2.04887 1.79027 1.79788 1.93042 1.90432 1.78338 2.04414 1.99189 2.18477 2.17430 1.83285 1.92114 1.85591 1.98587 1.92906 1.93212 1.92217 1.82822 1.86466 1.98104 1.93094 1.93072 2.00363 1.87310 1.77897 1.95119 1.94826 1.89855 1.90743 1.93459 1.93066 1.89387 1.89460 1.90189 1.90346 1.94653 1.92931 1.88531 1.89562 1.90244 1.90280 1.94710 1.92744 1.88670 1.89840 1.90037 1.92390 1.91255 1.93218 1.89711 1.90137 1.89613 2.09489 2.11025 2.07793 2.10388 2.08540 2.09383 2.10307 2.08659 2.09343 2.09588 2.09012 2.09715 2.09666 2.09127 2.09524 2.08887 2.09786 2.09645 0.79977 -1.09489 2.98344 1.08601 -1.09437 -3.08820 -2.59101 -0.58744 1.60255 -1.68993 2.68910 0.46517 2.96322 -1.17573 0.91788 1.33194 -2.81503 -0.76603 -3.08319 -0.99668 1.11500 1.09805 -3.09863 -0.98694 -1.08842 0.99808 3.10977 -3.09228 1.11017 -1.00934 -1.04073 -3.12148 1.04220 1.14411 -0.93664 -3.05614 3.09940 -1.10139 1.01459 1.05608 3.13848 -1.02873 -1.12631 0.95609 3.07207 -1.08630 3.10974 1.01866 1.01112 -1.07602 3.11609 -3.08956 1.10649 -0.98459 -1.93987 1.18579 0.19896 -2.95857 2.33012 -0.82740 3.11575 -0.01179 -0.01021 -3.13775 -3.11561 0.01080 0.01020 3.13662 0.00102 -3.13298 3.12849 -0.00550 -0.00101 3.13511 -3.12737 0.00876 0.00828 -3.13368 -3.14094 0.00028 -0.00828 3.13368 3.13879 -0.00244 0.00001 -0.00002 0.00004 0.00013 0.00018 -0.00010 -0.00003 0.00001 0.00008 -0.00000 0.00005 0.00002 -0.00000 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00004 0.00002 0.00005 -0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00000 -0.00001 -0.00018 0.00002 -0.00010 0.00001 -0.00006 0.00006 0.00005 -0.00003 -0.00010 -0.00006 0.00009 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00014 -0.00006 -0.00003 -0.00009 0.00001 0.00002 0.00000 -0.00005 -0.00003 0.00002 0.00002 0.00004 -0.00003 -0.00003 -0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00010 0.00004 0.00006 -0.00003 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00015 -0.00006 -0.00006 -0.00013 -0.00007 -0.00006 0.00015 0.00003 0.00008 -0.00004 -0.00000 -0.00007 -0.00001 0.00002 0.00003 -0.00004 -0.00003 -0.00004 0.00006 0.00005 0.00005 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 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2.06120 2.86793 2.86333 2.06348 2.83840 2.05683 2.06303 2.06522 2.06335 2.06609 2.06598 2.06435 2.06564 2.06583 2.06352 2.06429 2.06666 2.06507 2.06391 2.64146 2.64496 2.63563 2.04798 2.63119 2.05030 2.63471 2.04911 2.64013 2.04901 2.04887 1.79027 1.79788 1.93043 1.90432 1.78338 2.04414 1.99189 2.18478 2.17429 1.83285 1.92114 1.85592 1.98587 1.92906 1.93212 1.92217 1.82823 1.86467 1.98104 1.93093 1.93072 2.00364 1.87309 1.77897 1.95120 1.94826 1.89855 1.90743 1.93459 1.93066 1.89387 1.89460 1.90189 1.90346 1.94653 1.92931 1.88531 1.89562 1.90244 1.90280 1.94710 1.92744 1.88670 1.89841 1.90037 1.92390 1.91255 1.93218 1.89711 1.90137 1.89613 2.09489 2.11025 2.07794 2.10387 2.08539 2.09383 2.10307 2.08659 2.09343 2.09588 2.09012 2.09715 2.09666 2.09127 2.09524 2.08887 2.09786 2.09645 0.79977 -1.09488 2.98344 1.08603 -1.09436 -3.08819 -2.59101 -0.58743 1.60256 -1.68988 2.68914 0.46522 2.96319 -1.17575 0.91785 1.33199 -2.81498 -0.76597 -3.08318 -0.99668 1.11501 1.09805 -3.09863 -0.98694 -1.08841 0.99809 3.10978 -3.09227 1.11017 -1.00934 -1.04073 -3.12147 1.04221 1.14411 -0.93664 -3.05614 3.09943 -1.10136 1.01462 1.05611 3.13851 -1.02870 -1.12628 0.95612 3.07210 -1.08630 3.10975 1.01867 1.01113 -1.07602 3.11609 -3.08956 1.10649 -0.98459 -1.93982 1.18585 0.19901 -2.95851 2.33017 -0.82735 3.11576 -0.01179 -0.01021 -3.13775 -3.11562 0.01079 0.01020 3.13662 0.00102 -3.13298 3.12849 -0.00550 -0.00101 3.13511 -3.12737 0.00876 0.00828 -3.13369 -3.14094 0.00028 -0.00828 3.13368 3.13879 -0.00243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000042 0.000338 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.660457e-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 2.0996 1.8717 1.5962 1.5978 1.4976 1.4878 1.4797 1.5139 1.5171 1.0907 1.5176 1.5152 1.0919 1.502 1.0884 1.0917 1.0929 1.0919 1.0933 1.0933 1.0924 1.0931 1.0932 1.092 1.0924 1.0936 1.0928 1.0922 1.3978 1.3997 1.3947 1.0837 1.3924 1.085 1.3942 1.0843 1.3971 1.0843 1.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 39 102.5747 103.0108 110.6052 109.1096 102.1804 117.1207 114.1266 125.1783 124.5779 105.0143 110.0735 106.3361 113.782 110.5269 110.7025 110.1324 104.7495 106.8373 113.505 110.6344 110.6221 114.7998 107.3205 101.9276 111.7951 111.6271 108.779 109.2875 110.8436 110.6186 108.5105 108.5528 108.9703 109.06 111.5278 110.5414 108.0203 108.6111 109.0015 109.0224 111.5608 110.4342 108.0999 108.7706 108.8832 110.2316 109.5812 110.706 108.6966 108.9407 108.64 120.0285 120.9085 119.0569 120.5432 119.4843 119.9676 120.4971 119.5526 119.9446 120.0853 119.7551 120.1581 120.1299 119.8209 120.0485 119.6834 120.1988 120.1178 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 45.8233 -62.7324 170.9385 62.224 -62.7031 -176.9409 -148.4542 -33.6579 91.8195 -96.8259 154.0742 26.6523 169.7798 -67.3644 52.5906 76.3144 -161.2894 -43.8901 -176.6535 -57.1056 63.8851 62.9136 -177.5385 -56.5478 -62.3619 57.186 178.1767 -177.1743 63.6078 -57.831 -59.6295 -178.8474 59.7138 65.5525 -53.6654 -175.1042 177.5825 -63.1049 58.1319 60.509 179.8216 -58.9416 -64.5327 54.7799 176.0167 -62.2406 178.1749 58.3652 57.9331 -61.6513 178.539 -177.0186 63.397 -56.4128 -111.1464 67.9408 11.3995 -169.5133 133.5061 -47.4067 178.5193 -0.6756 -0.5848 -179.7796 -178.5114 0.619 0.5845 179.7149 0.0582 -179.5064 179.2492 -0.3154 -0.0581 179.6287 -179.1851 0.5018 0.4743 -179.5466 -179.9629 0.0162 -0.4745 179.5464 179.8394 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0483532184 PCM SMD-Coulomb. 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2.484351 2.484076 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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0.4279798 0.3001277 0.2859362 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= 554 553 553 553 554 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= 1.42D-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= 554 553 553 554 554 MxSgAt= 39 MxSgA2= 39. 1 1.53867755e+00 -1.44594294e+00 -1.80979668e+00 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 0.000657553 0.002328840 0.013202371 -0.005447157 0.005525394 -0.001441946 -0.000405076 0.003493653 0.003398639 0.001740404 0.004592221 -0.006002781 0.009299613 -0.007137468 0.004679458 0.002040809 -0.001779914 -0.011291356 -0.001644995 -0.011391689 0.001722155 -0.002491876 0.006529749 -0.003484569 -0.000481020 0.003797256 -0.002010695 0.003098128 -0.003577079 -0.000892543 -0.002566918 -0.000667326 0.004491954 -0.001822040 -0.001605489 -0.003616398 -0.000024227 0.002205828 0.000656976 0.003899183 0.002976802 -0.002834583 -0.001676356 -0.000744633 0.004689609 0.000663084 0.000637324 -0.004717526 -0.003552311 -0.002475693 0.001972085 -0.002778703 -0.003107703 -0.002685304 -0.001574881 -0.000417641 0.002343273 0.001353380 0.001681487 -0.000092752 0.001283309 -0.000765208 -0.000639184 -0.000230850 -0.000584929 0.001468900 0.000467820 -0.000922207 -0.002009347 -0.001661914 0.000131030 0.001319476 0.001389920 0.000039876 0.001924370 0.000031920 0.000110003 -0.002184095 -0.001366666 -0.000615803 0.001501871 0.000597738 0.001637057 0.001493985 0.000138989 -0.002239507 -0.000126771 0.001170375 0.001303050 0.000449957 -0.000759981 0.001599662 -0.001304350 -0.000773183 0.001921185 0.000650122 -0.000011124 -0.002057012 0.000896847 0.001539609 0.001352187 -0.000869839 0.001205946 -0.000039098 0.000238233 0.000248582 0.000133727 0.000956281 0.000323491 0.000000089 -0.001517067 -0.001015855 -0.000961121 0.000603939 -0.000864719 -0.000906899 -0.000939395 0.013202371 0.003098968 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1473.65848775207 -1473.65849404696 -0.000006294882 -1473.65849402642 0.000000020534 -1473.65849413399 -0.000000107570 -1473.65849413674 -0.000000002753 -1473.65849413736 -0.000000000614 -1473.65849413733 0.000000000033 -1473.65849413754 -0.000000000210 -1473.65849413748 0.000000000054 -1473.65849414 9 1.469349651123e+03 -7.062736390941e+03 2.323613335771e+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) PT166312.700S 2022-12-14T20:38:52.000 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 0.101240 -0.086659 -0.077982 -0.033757 -0.225573 -0.003264 0.156913 -1.112212 -0.527262 -0.505259 -0.530557 -0.660372 1.380276 0.023587 -0.982196 -0.320794 -0.233103 -0.173017 0.207856 0.199238 0.264264 0.247790 0.171754 0.161040 0.167269 0.169555 0.177121 0.177315 0.167011 0.196434 0.178673 0.181667 0.168405 0.166588 0.161233 0.161409 0.161391 0.162016 0.161961 -0.00000 -88.86023 -77.19384 -19.15709 -19.15464 -19.10263 -10.23807 -10.23749 -10.21157 -10.18845 -10.17572 -10.17522 -10.17498 -10.17469 -10.17432 -10.15855 -10.15799 -10.15690 -10.15613 -7.94702 -6.67490 -5.91068 -5.90709 -5.90101 -4.83743 -4.83657 -4.83548 -1.08755 -1.03652 -0.98472 -0.86618 -0.81020 -0.79399 -0.78643 -0.74996 -0.74405 -0.69444 -0.69313 -0.67251 -0.63030 -0.60982 -0.60847 -0.58626 -0.55318 -0.52651 -0.51694 -0.48993 -0.47799 -0.46599 -0.46069 -0.45841 -0.45419 -0.43794 -0.42676 -0.42333 -0.41862 -0.41335 -0.40301 -0.39826 -0.39108 -0.39041 -0.38821 -0.37991 -0.37378 -0.36635 -0.36440 -0.35741 -0.35048 -0.34443 -0.33995 -0.33500 -0.32628 -0.31723 -0.31101 -0.30393 -0.26596 -0.25875 -0.24920 -0.03156 -0.01811 -0.00585 0.00423 0.01072 0.01679 0.02163 0.02718 0.03425 0.03557 0.03842 0.04160 0.04889 0.05294 0.05665 0.06020 0.06252 0.06535 0.06685 0.07182 0.07250 0.07594 0.08174 0.08485 0.08837 0.09208 0.09347 0.10052 0.10591 0.10872 0.10990 0.11239 0.11711 0.11782 0.11866 0.12223 0.12974 0.13430 0.13632 0.13850 0.14233 0.14469 0.14574 0.15187 0.15449 0.15814 0.16200 0.16418 0.16565 0.17026 0.17354 0.17499 0.17952 0.18455 0.18469 0.18881 0.19137 0.19716 0.19917 0.20516 0.20821 0.21279 0.21679 0.21854 0.22218 0.22387 0.22684 0.22951 0.23254 0.23711 0.23804 0.24315 0.24369 0.24953 0.25185 0.25526 0.25628 0.25813 0.26063 0.26549 0.26572 0.27213 0.27419 0.27810 0.28072 0.28783 0.29479 0.29540 0.29914 0.30308 0.30867 0.31009 0.31316 0.31488 0.31967 0.32353 0.32641 0.33267 0.33495 0.34114 0.34279 0.35110 0.35444 0.35521 0.36084 0.37193 0.37623 0.37763 0.38972 0.39492 0.39643 0.40883 0.41596 0.41982 0.42267 0.43267 0.44089 0.45863 0.46851 0.47772 0.48944 0.49741 0.50737 0.51134 0.52632 0.52919 0.53796 0.54111 0.54543 0.54843 0.55795 0.56392 0.56920 0.57723 0.57747 0.58308 0.58736 0.59522 0.59991 0.61136 0.62605 0.63111 0.63323 0.64247 0.64812 0.65519 0.65923 0.66298 0.67664 0.67801 0.68141 0.68389 0.69227 0.69939 0.70251 0.70494 0.70967 0.71521 0.71592 0.72439 0.72852 0.73394 0.73984 0.74298 0.74725 0.75488 0.75911 0.76597 0.77384 0.77569 0.78474 0.80008 0.80392 0.80967 0.81640 0.82936 0.83348 0.85019 0.85335 0.85675 0.86438 0.87768 0.88261 0.89651 0.90058 0.91607 0.92375 0.92945 0.93459 0.94153 0.95272 0.95924 0.96812 0.97689 0.98969 0.99790 0.99915 1.01512 1.02649 1.03052 1.04630 1.05902 1.07298 1.08337 1.09403 1.10122 1.10790 1.11585 1.12430 1.13637 1.14303 1.14529 1.16668 1.19070 1.19669 1.21142 1.23200 1.24001 1.24727 1.26941 1.27488 1.30283 1.31540 1.32374 1.34998 1.36151 1.38287 1.42356 1.43828 1.44796 1.45838 1.47065 1.47728 1.48134 1.49329 1.49464 1.50748 1.51130 1.51895 1.53024 1.54016 1.54881 1.55653 1.56323 1.56613 1.57392 1.58300 1.58677 1.59712 1.60075 1.60951 1.61021 1.62325 1.63326 1.64788 1.65379 1.65867 1.65968 1.66224 1.66588 1.67393 1.68305 1.68875 1.69275 1.70302 1.72444 1.73306 1.73792 1.74213 1.76643 1.77699 1.78153 1.78384 1.79166 1.79687 1.80712 1.81271 1.82586 1.83136 1.83943 1.85159 1.86214 1.87334 1.88090 1.90474 1.91221 1.92472 1.93923 1.94735 1.95318 1.95411 1.96574 1.97109 1.97397 1.98107 1.99155 2.01487 2.01686 2.02764 2.04007 2.04614 2.07037 2.07593 2.08637 2.09195 2.09772 2.11511 2.13598 2.16107 2.17383 2.18367 2.20434 2.22246 2.24404 2.28367 2.29313 2.31478 2.32867 2.33830 2.36948 2.37401 2.38866 2.39177 2.40034 2.40355 2.43022 2.44658 2.47714 2.48852 2.50104 2.51699 2.52292 2.52815 2.53472 2.54440 2.54623 2.54949 2.56283 2.58329 2.59562 2.60373 2.61532 2.62177 2.62764 2.64010 2.65264 2.67471 2.68050 2.68388 2.69181 2.70694 2.71226 2.72110 2.72401 2.73890 2.74283 2.76615 2.78025 2.78802 2.80291 2.80612 2.82689 2.83181 2.84115 2.85208 2.86100 2.87218 2.88062 2.88685 2.89594 2.90235 2.91358 2.92333 2.93086 2.94758 2.94896 2.95596 2.96348 2.96905 2.98169 2.99344 3.01329 3.01612 3.04692 3.06367 3.10689 3.11108 3.11609 3.13682 3.16034 3.17364 3.18331 3.22424 3.25684 3.30072 3.37362 3.40445 3.41451 3.43704 3.48114 3.53620 3.55517 3.57963 3.63789 3.71634 3.79126 3.79274 3.80164 3.80831 3.81196 3.84684 3.85287 3.86042 3.87463 3.95060 3.96099 4.00067 4.03973 4.13627 4.15742 4.17237 4.19137 4.29207 4.30623 4.31078 4.84814 5.07210 5.09104 5.12734 5.15001 5.20078 5.21100 5.28047 5.46648 5.52948 7.31679 7.97345 14.02675 14.04754 14.13465 17.37148 17.48084 17.50346 23.65214 23.80775 23.82116 23.87444 23.97017 23.97485 23.97995 23.98716 23.99794 23.99976 24.07915 24.10028 24.19628 49.92869 49.94319 49.96082 163.43435 189.16924 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 0.087196 -0.048476 -0.092266 -0.067180 -0.267174 -0.015714 0.123115 -1.061320 -0.525941 -0.502552 -0.522395 -0.622097 1.330632 0.040510 -0.959301 -0.315238 -0.269051 -0.159378 0.217874 0.199282 0.264115 0.247012 0.174448 0.163300 0.168506 0.171822 0.174811 0.175338 0.168951 0.194572 0.186526 0.178718 0.170599 0.168176 0.170255 0.162447 0.162257 0.164104 0.163518 -0.00000 1.68893732e+00 -1.49518616e+00 -2.04947428e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2929 -3.8004 -5.2092 7.7465 -127.0067 -121.9906 -118.9888 16.8729 11.5474 -6.6742 -4.3447 0.6714 3.6733 16.8729 11.5474 -6.6742 13.3155 6.9086 -17.5896 1.7200 -14.6004 -34.3704 13.1601 -15.5849 -25.6187 5.3706 -3155.3095 -1885.0470 -1616.0380 169.7830 31.1647 110.0162 -50.3245 42.4787 -20.3044 -937.0452 -771.1256 -559.5820 -0.6470 26.4806 7.3749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1473.6584941 5.427E-9 4.422E-5 -6.1387408,6.6816641,-0.5429233,4.5905985,-14.171853,1.2408623 C01 [X(C13H21O3P1S1)] -1.8729383 -0.099165 -2.402229 -0.000041645 0.000044213 0.000019680 0.000018695 0.000068181 -0.000000830 0.000012104 0.000021734 -0.000158517 -0.000126364 -0.000077399 -0.000105656 0.000111634 -0.000043365 0.000146960 -0.000034612 0.000028583 0.000137104 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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:.2359,1.133,2.1656;1.3681,-.0837,.8826;1.8666,.9398,-.2362;.4168,-1.0588,.0477;2.4211,-.7902,1.6795;2.112,.5973,-1.6631;.1233,-2.4621,.4139;-.8075,2.1258,.9703;2.3128,1.9278,-2.3568;3.3013,-.3377,-1.7771;-.87,-2.5059,1.5606;-.3979,-3.0928,-.8614;-1.7447,1.3111,.1253;-1.5217,1.1906,-1.2493;-2.8369,.6487,.6974;-2.3675,.4119,-2.039;-3.6826,-.1293,-.0889;-3.4471,-.2541,-1.4604;1.2039,.1117,-2.0226;1.0713,-2.9171,.7084;-.1273,2.7192,.3621;-1.3494,2.7925,1.6438;2.4407,1.7601,-3.4292;1.448,2.5778,-2.2084;3.2051,2.4306,-1.9744;3.4979,-.5381,-2.8337;3.1095,-1.2924,-1.282;4.1917,.1189,-1.3371;-1.1065,-3.5488,1.7875;-.4615,-2.0466,2.4631;-1.7919,-1.988,1.2865;-1.3195,-2.5971,-1.1792;-.6112,-4.1502,-.6865;.3414,-3.0135,-1.6615;-.676,1.6977,-1.6989;-3.0149,.7329,1.7644;-2.1779,.3209,-3.1027;-4.522,-.6425,.3667;-4.1013,-.8659,-2.0713; Gaussian 16 GINC-CIBELES2-303 APULGAR Optimization iprobenfos CONF240 water 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:.2359,1.133,2.1656;1.3681,-.0837,.8826;1.8666,.9398,-.2362;.4168,-1.0588,.0477;2.4211,-.7902,1.6795;2.112,.5973,-1.6631;.1233,-2.4621,.4139;-.8075,2.1258,.9703;2.3127,1.9278,-2.3568;3.3013,-.3377,-1.7771;-.87,-2.5059,1.5606;-.3979,-3.0928,-.8614;-1.7447,1.3111,.1253;-1.5217,1.1906,-1.2493;-2.8369,.6487,.6974;-2.3675,.4119,-2.039;-3.6826,-.1293,-.0889;-3.4471,-.2541,-1.4604;1.2039,.1117,-2.0226;1.0713,-2.9171,.7084;-.1273,2.7192,.3621;-1.3494,2.7925,1.6438;2.4407,1.7601,-3.4292;1.448,2.5778,-2.2084;3.2051,2.4306,-1.9744;3.4979,-.5381,-2.8337;3.1095,-1.2924,-1.282;4.1917,.1189,-1.3371;-1.1065,-3.5488,1.7875;-.4615,-2.0466,2.4631;-1.7919,-1.988,1.2865;-1.3195,-2.5971,-1.1792;-.6112,-4.1502,-.6865;.3414,-3.0135,-1.6615;-.676,1.6977,-1.6989;-3.0149,.7329,1.7644;-2.1779,.3209,-3.1027;-4.522,-.6425,.3667;-4.1013,-.8659,-2.0713; Optimization iprobenfos CONF240 water 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/water/CONF240/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 2.0996 1.8717 1.5962 1.5978 1.4976 1.4878 1.4797 1.5139 1.5171 1.0907 1.5176 1.5152 1.0919 1.502 1.0884 1.0917 1.0929 1.0919 1.0933 1.0933 1.0924 1.0931 1.0932 1.092 1.0924 1.0936 1.0928 1.0922 1.3978 1.3997 1.3947 1.0837 1.3924 1.085 1.3942 1.0843 1.3971 1.0843 1.0842 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 39 102.5747 103.0108 110.6052 109.1096 102.1804 117.1207 114.1266 125.1783 124.5779 105.0143 110.0735 106.3361 113.782 110.5269 110.7025 110.1324 104.7495 106.8373 113.505 110.6344 110.6221 114.7998 107.3205 101.9276 111.7951 111.6271 108.779 109.2875 110.8436 110.6186 108.5105 108.5528 108.9703 109.06 111.5278 110.5414 108.0203 108.6111 109.0015 109.0224 111.5608 110.4342 108.0999 108.7706 108.8832 110.2316 109.5812 110.706 108.6966 108.9407 108.64 120.0285 120.9085 119.0569 120.5432 119.4843 119.9676 120.4971 119.5526 119.9446 120.0853 119.7551 120.1581 120.1299 119.8209 120.0485 119.6834 120.1988 120.1178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45.8233 -62.7324 170.9385 62.224 -62.7031 -176.9409 -148.4542 -33.6579 91.8195 -96.8259 154.0742 26.6523 169.7798 -67.3644 52.5906 76.3144 -161.2894 -43.8901 -176.6535 -57.1056 63.8851 62.9136 -177.5385 -56.5478 -62.3619 57.186 178.1767 -177.1743 63.6078 -57.831 -59.6295 -178.8474 59.7138 65.5525 -53.6654 -175.1042 177.5825 -63.1049 58.1319 60.509 179.8216 -58.9416 -64.5327 54.7799 176.0167 -62.2406 178.1749 58.3652 57.9331 -61.6513 178.539 -177.0186 63.397 -56.4128 -111.1464 67.9408 11.3995 -169.5133 133.5061 -47.4067 178.5193 -0.6756 -0.5848 -179.7796 -178.5114 0.619 0.5845 179.7149 0.0582 -179.5064 179.2492 -0.3154 -0.0581 179.6287 -179.1851 0.5018 0.4743 -179.5466 -179.9629 0.0162 -0.4745 179.5464 179.8394 -0.1397 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00166 0.00242 0.00282 0.00307 0.00350 0.00357 0.00734 0.01124 0.01621 0.01735 0.01760 0.02099 0.02306 0.02385 0.02516 0.02663 0.02864 0.02906 0.03553 0.03656 0.04275 0.04308 0.04320 0.04343 0.04379 0.04421 0.04508 0.04541 0.04712 0.05062 0.05757 0.05913 0.06664 0.06849 0.07486 0.08850 0.10707 0.11144 0.11343 0.11766 0.11816 0.12081 0.12142 0.12201 0.12263 0.12338 0.12497 0.12513 0.12540 0.12623 0.13021 0.13270 0.13759 0.14295 0.14564 0.14728 0.14755 0.15196 0.15639 0.15985 0.16918 0.17176 0.18406 0.18544 0.18814 0.19335 0.19355 0.19907 0.20406 0.20693 0.22971 0.25005 0.26711 0.28292 0.29422 0.29509 0.31226 0.31653 0.31982 0.32628 0.33413 0.33430 0.33521 0.33541 0.33563 0.33738 0.33756 0.33830 0.33910 0.34144 0.34196 0.34296 0.34527 0.34646 0.34692 0.34769 0.35416 0.35587 0.35616 0.35776 0.37349 0.37903 0.40753 0.41143 0.42220 0.45945 0.46148 0.50077 0.55609 0.68658 Angle between quadratic step and forces= 73.42 degrees. 1 2 3 4 0.11706182 0.00487207 0.00000878 0.00000000 0.00245629 0.00000321 0.00000098 0.00000098 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 3.96769 3.53691 3.01635 3.01944 2.83012 2.81158 2.79630 2.86077 2.86697 2.06120 2.86793 2.86333 2.06348 2.83840 2.05683 2.06303 2.06522 2.06335 2.06609 2.06599 2.06435 2.06564 2.06583 2.06352 2.06429 2.06666 2.06507 2.06391 2.64146 2.64496 2.63563 2.04799 2.63119 2.05030 2.63471 2.04911 2.64014 2.04901 2.04887 1.79027 1.79788 1.93042 1.90432 1.78338 2.04414 1.99189 2.18477 2.17430 1.83285 1.92114 1.85591 1.98587 1.92906 1.93212 1.92217 1.82822 1.86466 1.98104 1.93094 1.93072 2.00363 1.87310 1.77897 1.95119 1.94826 1.89855 1.90743 1.93459 1.93066 1.89387 1.89460 1.90189 1.90346 1.94653 1.92931 1.88531 1.89562 1.90244 1.90280 1.94710 1.92744 1.88670 1.89840 1.90037 1.92390 1.91255 1.93218 1.89711 1.90137 1.89613 2.09489 2.11025 2.07793 2.10388 2.08540 2.09383 2.10307 2.08659 2.09343 2.09588 2.09012 2.09715 2.09666 2.09127 2.09524 2.08887 2.09786 2.09645 0.79977 -1.09489 2.98344 1.08601 -1.09437 -3.08820 -2.59101 -0.58744 1.60255 -1.68993 2.68910 0.46517 2.96322 -1.17573 0.91788 1.33194 -2.81503 -0.76603 -3.08319 -0.99668 1.11500 1.09805 -3.09863 -0.98694 -1.08842 0.99808 3.10977 -3.09228 1.11017 -1.00934 -1.04073 -3.12148 1.04220 1.14411 -0.93664 -3.05614 3.09940 -1.10139 1.01459 1.05608 3.13848 -1.02873 -1.12631 0.95609 3.07207 -1.08630 3.10974 1.01866 1.01112 -1.07602 3.11609 -3.08956 1.10649 -0.98459 -1.93987 1.18579 0.19896 -2.95857 2.33012 -0.82740 3.11575 -0.01179 -0.01021 -3.13775 -3.11561 0.01080 0.01020 3.13662 0.00102 -3.13298 3.12849 -0.00550 -0.00101 3.13511 -3.12737 0.00876 0.00828 -3.13368 -3.14094 0.00028 -0.00828 3.13368 3.13879 -0.00244 0.00001 -0.00002 0.00004 0.00013 0.00018 -0.00010 -0.00003 0.00001 0.00008 -0.00000 0.00005 0.00002 -0.00000 -0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00004 0.00002 0.00005 -0.00002 -0.00001 -0.00003 -0.00000 0.00002 -0.00000 -0.00001 -0.00018 0.00002 -0.00010 0.00001 -0.00006 0.00006 0.00005 -0.00003 -0.00010 -0.00006 0.00009 -0.00003 0.00002 0.00000 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-0.98637 1.12539 1.10517 -3.09166 -0.97990 -1.08056 1.00580 3.11756 -3.09053 1.11329 -1.00780 -1.03777 -3.11713 1.04496 1.14636 -0.93301 -3.05410 3.10136 -1.10105 1.01715 1.05785 3.13863 -1.02636 -1.12451 0.95627 3.07447 -1.08415 3.11041 1.01941 1.01671 -1.07192 3.12027 -3.08472 1.10983 -0.98117 -2.00193 1.12336 0.13771 -3.02019 2.26607 -0.89182 3.11629 -0.01146 -0.00933 -3.13708 -3.11498 0.00962 0.01045 3.13504 -0.00068 -3.13294 3.12700 -0.00526 -0.00157 3.13305 -3.12611 0.00851 0.00964 -3.13175 -3.14132 0.00047 -0.00853 3.13286 3.14005 -0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000042 0.392607 0.119165 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.878374e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 556 A 538 A 538 844 556 77 77 1796.1515395485 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 -0.0485575765 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.099613 0.000000 2.909501 1.596182 0.000000 3.053308 1.597820 2.485368 0.000000 2.951293 1.497637 2.640116 2.598501 0.000000 4.297191 2.738215 1.487825 2.922862 3.632298 0.000000 4.000775 2.725127 3.877529 1.479737 3.110798 4.198736 0.000000 1.871652 3.102025 3.164275 3.534365 4.407889 4.218304 4.714305 0.000000 5.039632 3.928433 2.381671 4.277401 4.867351 1.513852 5.634061 4.565620 0.000000 5.206203 3.297829 2.462683 3.488529 3.595450 1.517137 4.406078 5.522553 2.538857 0.000000 3.851066 3.366868 4.752917 2.457391 3.713370 5.377189 1.517643 4.669540 6.718158 5.765452 0.000000 5.236607 3.900650 4.666985 2.372158 4.439012 4.534203 1.515209 5.545822 5.898311 4.702412 2.536406 0.000000 2.849119 3.494095 3.648302 3.208558 4.917821 4.310696 4.220202 1.502015 4.796313 5.639136 4.170683 4.709766 0.000000 3.841154 3.810547 3.545433 3.240398 5.295987 3.705018 4.337653 2.512213 4.058745 5.086833 4.688767 4.445358 1.397799 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3.838456 3.021116 4.756952 5.969023 6.085768 4.289040 0.000000 5.851635 5.349849 4.995802 4.308255 6.727172 4.533429 5.040596 4.661012 4.827467 5.675601 5.607824 4.454784 3.404186 2.149923 3.870798 1.084342 3.398465 2.153767 3.556226 5.963752 4.686316 5.415229 4.848657 4.363569 5.890741 5.746690 5.820179 6.612846 6.327413 6.287252 4.974460 3.598827 5.318192 4.420624 2.474218 4.955732 0.000000 5.387564 5.938985 6.609164 4.966565 7.067637 7.047466 4.989155 4.671724 7.793452 8.117400 4.270186 4.951811 3.404113 3.869549 2.148468 3.397227 1.084289 2.155145 6.250046 6.047691 5.532979 4.847220 8.286161 7.255520 8.639054 8.635465 7.834550 8.911251 4.704268 4.780573 3.179555 4.057907 5.357921 5.778168 4.953267 2.473166 4.296514 0.000000 6.384241 6.265165 6.499569 4.994088 7.524382 6.396331 5.154791 5.389839 7.001921 7.427283 5.130464 4.487615 3.888167 3.399880 3.399753 2.154092 2.155819 1.084214 5.394762 6.220134 5.879332 5.895638 7.179017 6.532469 8.016279 7.644389 7.266464 8.383499 5.572859 5.933237 4.226986 3.395863 4.988544 4.951558 4.294557 4.295203 2.484351 2.484076 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:-.1438,.34,2.4424;-1.2733,.7121,.712;-1.9312,-.7083,.3999;-.316,.9248,-.5495;-2.2065,1.8543,.9719;-2.2564,-1.2226,-.9578;.1104,2.2438,-1.0672;.7279,-1.2623,2.0231;-2.6097,-2.68,-.751;-3.3762,-.4027,-1.5707;1.1875,2.832,-.1745;.5806,1.9695,-2.4812;1.6583,-1.1843,.8465;1.3423,-1.8512,-.3405;2.8378,-.4335,.9112;2.1831,-1.7609,-1.4497;3.6786,-.3419,-.1948;3.3508,-1.0022,-1.3816;-1.3436,-1.1303,-1.5477;-.7753,2.8825,-1.0735;-.0393,-2.0214,1.882;1.2666,-1.475,2.9486;-2.8048,-3.1453,-1.7204;-1.7883,-3.2142,-.2691;-3.5064,-2.7748,-.1328;-3.6359,-.8251,-2.5451;-3.0755,.6365,-1.7222;-4.2631,-.4271,-.9323;1.5193,3.7843,-.5965;.8143,3.0197,.8344;2.044,2.1567,-.1146;1.4352,1.2872,-2.4699;.8864,2.9063,-2.9537;-.2206,1.5244,-3.0751;.429,-2.4316,-.3994;3.0886,.0913,1.8271;1.9215,-2.2771,-2.3667;4.5866,.2477,-.1345;4.002,-.9248,-2.245; 0.4279798 0.3001277 0.2859362 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= 1.42D-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= 552 552 552 552 552 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.65849413746 -1473.65849413746 -0.000000000000 -1473.65849414 2 1.469349650802e+03 -7.062736388124e+03 2.323613333275e+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= 78.3553, EpsInf= 1.7778) 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= 860000000 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= 1.98D+02 5.41D+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= 2.68D+01 7.93D-01. 117 vectors produced by pass 2 Test12= 3.55D-14 1.00D-09 XBig12= 1.91D-01 3.31D-02. 117 vectors produced by pass 3 Test12= 3.55D-14 1.00D-09 XBig12= 6.51D-04 2.05D-03. 117 vectors produced by pass 4 Test12= 3.55D-14 1.00D-09 XBig12= 1.77D-06 8.79D-05. 94 vectors produced by pass 5 Test12= 3.55D-14 1.00D-09 XBig12= 3.02D-09 4.32D-06. 27 vectors produced by pass 6 Test12= 3.55D-14 1.00D-09 XBig12= 4.15D-12 2.94D-07. 3 vectors produced by pass 7 Test12= 3.55D-14 1.00D-09 XBig12= 4.99D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 709 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.562 11.138 272.716 -11.231 15.369 307.094 303.697 12.828 278.298 -10.696 19.264 321.180 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT74980.100S 2022-12-14T21:31:01.000 -88.86023 -77.19384 -19.15709 -19.15464 -19.10263 -10.23807 -10.23749 -10.21157 -10.18845 -10.17572 -10.17522 -10.17498 -10.17469 -10.17432 -10.15855 -10.15799 -10.15690 -10.15613 -7.94702 -6.67490 -5.91068 -5.90709 -5.90101 -4.83743 -4.83657 -4.83548 -1.08755 -1.03652 -0.98472 -0.86618 -0.81020 -0.79399 -0.78643 -0.74996 -0.74405 -0.69444 -0.69313 -0.67251 -0.63030 -0.60982 -0.60847 -0.58626 -0.55318 -0.52651 -0.51694 -0.48993 -0.47799 -0.46599 -0.46069 -0.45841 -0.45419 -0.43794 -0.42676 -0.42333 -0.41862 -0.41335 -0.40301 -0.39826 -0.39108 -0.39041 -0.38821 -0.37991 -0.37378 -0.36635 -0.36440 -0.35741 -0.35048 -0.34443 -0.33995 -0.33500 -0.32628 -0.31723 -0.31101 -0.30393 -0.26596 -0.25875 -0.24920 -0.03156 -0.01811 -0.00585 0.00423 0.01072 0.01679 0.02163 0.02718 0.03425 0.03557 0.03842 0.04160 0.04889 0.05294 0.05665 0.06020 0.06252 0.06535 0.06685 0.07182 0.07250 0.07594 0.08174 0.08485 0.08837 0.09208 0.09347 0.10052 0.10591 0.10872 0.10990 0.11239 0.11711 0.11782 0.11866 0.12223 0.12974 0.13430 0.13632 0.13850 0.14233 0.14469 0.14574 0.15187 0.15449 0.15814 0.16200 0.16418 0.16565 0.17026 0.17354 0.17499 0.17952 0.18455 0.18469 0.18881 0.19137 0.19716 0.19917 0.20516 0.20821 0.21279 0.21679 0.21854 0.22218 0.22387 0.22684 0.22951 0.23254 0.23711 0.23804 0.24315 0.24369 0.24953 0.25185 0.25526 0.25628 0.25813 0.26063 0.26549 0.26572 0.27213 0.27419 0.27810 0.28072 0.28783 0.29479 0.29540 0.29914 0.30308 0.30867 0.31009 0.31316 0.31488 0.31967 0.32353 0.32641 0.33267 0.33495 0.34114 0.34279 0.35110 0.35444 0.35521 0.36084 0.37193 0.37623 0.37763 0.38972 0.39492 0.39643 0.40883 0.41596 0.41982 0.42267 0.43267 0.44089 0.45863 0.46851 0.47772 0.48944 0.49741 0.50737 0.51134 0.52632 0.52919 0.53796 0.54111 0.54543 0.54843 0.55795 0.56392 0.56920 0.57723 0.57747 0.58308 0.58736 0.59522 0.59991 0.61136 0.62605 0.63111 0.63323 0.64247 0.64812 0.65519 0.65923 0.66298 0.67664 0.67801 0.68141 0.68389 0.69227 0.69939 0.70251 0.70494 0.70967 0.71521 0.71592 0.72439 0.72852 0.73394 0.73984 0.74298 0.74725 0.75488 0.75911 0.76597 0.77384 0.77569 0.78474 0.80008 0.80392 0.80967 0.81640 0.82936 0.83348 0.85019 0.85335 0.85675 0.86438 0.87768 0.88261 0.89651 0.90058 0.91607 0.92375 0.92945 0.93459 0.94153 0.95272 0.95924 0.96812 0.97689 0.98969 0.99790 0.99915 1.01512 1.02649 1.03052 1.04630 1.05902 1.07298 1.08337 1.09403 1.10122 1.10790 1.11585 1.12430 1.13637 1.14303 1.14529 1.16668 1.19070 1.19669 1.21142 1.23200 1.24001 1.24727 1.26941 1.27488 1.30283 1.31540 1.32374 1.34998 1.36151 1.38287 1.42356 1.43828 1.44796 1.45838 1.47065 1.47728 1.48134 1.49329 1.49464 1.50748 1.51130 1.51895 1.53024 1.54016 1.54881 1.55653 1.56323 1.56613 1.57392 1.58300 1.58677 1.59712 1.60075 1.60951 1.61021 1.62325 1.63326 1.64788 1.65379 1.65867 1.65968 1.66224 1.66588 1.67393 1.68305 1.68875 1.69275 1.70302 1.72444 1.73306 1.73792 1.74213 1.76643 1.77699 1.78153 1.78384 1.79166 1.79687 1.80712 1.81271 1.82586 1.83136 1.83943 1.85159 1.86214 1.87334 1.88090 1.90474 1.91221 1.92472 1.93923 1.94735 1.95318 1.95411 1.96574 1.97109 1.97397 1.98107 1.99155 2.01487 2.01686 2.02764 2.04007 2.04614 2.07037 2.07593 2.08637 2.09195 2.09772 2.11511 2.13598 2.16107 2.17383 2.18367 2.20434 2.22246 2.24404 2.28367 2.29313 2.31478 2.32867 2.33830 2.36948 2.37401 2.38866 2.39177 2.40034 2.40355 2.43022 2.44658 2.47714 2.48852 2.50104 2.51699 2.52292 2.52815 2.53472 2.54440 2.54623 2.54949 2.56283 2.58329 2.59562 2.60373 2.61532 2.62177 2.62764 2.64010 2.65264 2.67471 2.68050 2.68388 2.69181 2.70694 2.71226 2.72110 2.72401 2.73890 2.74283 2.76615 2.78025 2.78802 2.80291 2.80612 2.82689 2.83181 2.84115 2.85208 2.86100 2.87218 2.88062 2.88685 2.89594 2.90235 2.91358 2.92333 2.93086 2.94758 2.94896 2.95596 2.96348 2.96905 2.98169 2.99344 3.01329 3.01612 3.04692 3.06367 3.10689 3.11108 3.11609 3.13682 3.16034 3.17364 3.18331 3.22424 3.25684 3.30072 3.37362 3.40445 3.41451 3.43704 3.48114 3.53620 3.55517 3.57963 3.63789 3.71634 3.79126 3.79274 3.80164 3.80831 3.81196 3.84684 3.85287 3.86042 3.87463 3.95060 3.96099 4.00067 4.03973 4.13627 4.15742 4.17237 4.19137 4.29207 4.30623 4.31078 4.84814 5.07210 5.09104 5.12734 5.15001 5.20078 5.21100 5.28047 5.46648 5.52948 7.31679 7.97345 14.02675 14.04754 14.13465 17.37148 17.48084 17.50346 23.65214 23.80775 23.82116 23.87444 23.97017 23.97485 23.97995 23.98716 23.99794 23.99976 24.07915 24.10028 24.19628 49.92869 49.94319 49.96082 163.43435 189.16924 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 0.087196 -0.048476 -0.092266 -0.067180 -0.267174 -0.015714 0.123115 -1.061320 -0.525941 -0.502552 -0.522395 -0.622097 1.330632 0.040510 -0.959301 -0.315238 -0.269051 -0.159378 0.217874 0.199282 0.264115 0.247012 0.174448 0.163300 0.168506 0.171822 0.174811 0.175338 0.168951 0.194572 0.186526 0.178718 0.170599 0.168176 0.170255 0.162447 0.162257 0.164104 0.163518 -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 0.087196 -0.048476 -0.092266 -0.067180 -0.267174 0.202160 0.322396 -0.550193 -0.019687 0.019418 0.027653 -0.104604 1.330632 0.210765 -0.796854 -0.152981 -0.104947 0.004140 0.00000 1.68893722e+00 -1.49518629e+00 -2.04947442e+00 3.01562063e+02 1.11381821e+01 2.72716077e+02 -1.12311838e+01 1.53688757e+01 3.07093774e+02 -8.4213 -6.4838 -0.0018 -0.0015 0.0009 8.0144 12.3418 29.2716 51.0837 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 9.5011 29.1448 50.9924 53.2427 64.8188 74.7794 86.9271 91.9374 128.9840 132.5303 172.0874 202.9271 220.8727 234.2517 237.4399 265.2488 272.0645 305.2745 310.7883 322.2705 339.2889 348.2983 400.3798 403.9897 417.5692 423.6665 466.8885 469.6764 477.3238 502.8670 565.2871 582.9772 631.6707 649.5163 709.3255 712.8592 750.7726 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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=Water) 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/water/CONF240 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction iprobenfos CONF240 water 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 1796.1515395485 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 -0.0485575765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.099613 0.000000 2.909501 1.596182 0.000000 3.053308 1.597820 2.485368 0.000000 2.951293 1.497637 2.640116 2.598501 0.000000 4.297191 2.738215 1.487825 2.922862 3.632298 0.000000 4.000775 2.725127 3.877529 1.479737 3.110798 4.198736 0.000000 1.871652 3.102025 3.164275 3.534365 4.407889 4.218304 4.714305 0.000000 5.039632 3.928433 2.381671 4.277401 4.867351 1.513852 5.634061 4.565620 0.000000 5.206203 3.297829 2.462683 3.488529 3.595450 1.517137 4.406078 5.522553 2.538857 0.000000 3.851066 3.366868 4.752917 2.457391 3.713370 5.377189 1.517643 4.669540 6.718158 5.765452 0.000000 5.236607 3.900650 4.666985 2.372158 4.439012 4.534203 1.515209 5.545822 5.898311 4.702412 2.536406 0.000000 2.849119 3.494095 3.648302 3.208558 4.917821 4.310696 4.220202 1.502015 4.796313 5.639136 4.170683 4.709766 0.000000 3.841154 3.810547 3.545433 3.240398 5.295987 3.705018 4.337653 2.512213 4.058745 5.086833 4.688767 4.445358 1.397799 0.000000 3.439848 4.272381 4.804129 3.731604 5.539132 5.483308 4.303570 2.524846 6.122430 6.691345 3.816478 4.730530 1.399653 2.411071 0.000000 4.997618 4.768205 4.632050 3.777459 6.180794 4.499000 4.525551 3.798218 4.929844 5.724075 4.869561 4.189112 2.424981 1.394716 2.786473 0.000000 4.693693 5.143472 5.653113 4.205665 6.388966 6.048354 4.492174 3.804357 6.731915 7.187996 4.034833 4.490921 2.423995 2.785266 1.392366 2.413497 0.000000 5.351289 5.357671 5.582030 4.225084 6.676944 5.627522 4.597378 4.305722 6.224135 6.756291 4.564875 4.208856 2.803974 2.416335 2.417328 1.394229 1.397099 0.000000 4.418291 2.916416 2.077557 2.505120 4.000066 1.090739 3.705297 4.130279 2.153938 2.159030 4.898158 3.766012 3.840086 3.031658 4.900524 3.583952 5.260636 4.699054 0.000000 4.384562 2.854217 4.049769 2.077981 2.699762 4.365586 1.091945 5.387800 5.866013 4.219481 2.159533 2.157234 5.113435 5.237330 5.290460 5.518604 5.568342 5.675420 4.080420 0.000000 2.429143 3.219231 2.738569 3.829930 4.532748 3.690284 5.187647 1.088425 3.738037 5.067149 5.411972 5.945520 2.157477 2.622483 3.426564 4.013326 4.577848 4.814811 3.775930 5.772699 0.000000 2.353616 4.029491 4.160437 4.527691 5.201322 5.266442 5.593995 1.091710 5.492181 6.567292 5.320720 6.466705 2.157915 3.311447 2.775665 4.501828 4.121018 4.828862 5.210383 6.271675 1.772438 0.000000 6.046178 4.810561 3.346279 4.912308 5.709862 2.139875 6.161755 5.480848 1.092870 2.805469 7.352336 6.180722 5.509439 4.558196 6.791008 5.183514 7.226430 6.526798 2.495057 6.393048 4.678497 6.416041 0.000000 4.763275 4.079713 2.597612 4.402037 5.235020 2.158758 5.833713 3.923742 1.091876 3.481431 6.739577 6.113655 4.152645 3.415201 5.525059 4.390638 6.176014 5.704476 2.485035 6.232418 3.018147 4.765610 1.773200 0.000000 5.257414 4.226009 2.652481 4.903033 4.933495 2.157037 6.256289 4.986526 1.093328 2.776996 7.312452 6.687921 5.492118 4.940306 6.842572 5.927310 7.586057 7.191909 3.063417 6.352086 4.080193 5.828052 1.774850 1.778681 0.000000 6.198900 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4.650245 2.753442 3.240666 5.535209 2.171096 4.444863 6.835500 5.920961 1.091970 3.485825 4.287901 5.038432 4.003142 5.472257 4.534810 5.246000 5.249119 2.487127 5.219068 4.987669 7.591599 6.844983 7.292542 6.782895 5.229372 6.386114 1.768953 0.000000 3.824283 3.711466 4.926970 2.697488 4.397549 5.533909 2.157344 4.241659 6.742058 6.168419 1.092376 2.788835 3.497764 4.075144 2.896747 4.141188 2.986847 3.645725 4.932903 3.065132 5.077647 4.814186 7.362099 6.599797 7.424807 6.859991 5.577161 6.864771 1.776761 1.777016 0.000000 5.246074 4.218032 4.852884 2.624186 5.042746 4.713128 2.153594 5.214239 5.920714 5.178207 2.777929 1.093629 4.142102 3.793809 4.044766 3.300252 3.586547 3.177342 3.796902 3.062881 5.662167 6.084299 6.179533 5.958002 6.810471 5.493931 4.618311 6.146083 3.122862 3.782308 2.583456 0.000000 6.063360 4.787085 5.678949 3.339502 5.107085 5.559519 2.144739 6.493914 6.948478 5.570621 2.796421 1.092789 5.636451 5.447031 5.467966 5.072098 5.094919 4.880629 4.821152 2.509387 6.965767 7.360457 7.194975 7.198731 7.715558 5.877198 4.729181 6.458758 2.593746 3.790444 3.156284 1.776629 0.000000 5.643710 4.013789 4.470646 2.597615 4.520018 4.021591 2.158456 5.887105 5.365293 3.991797 3.479455 1.092173 5.123140 4.616895 5.392390 4.383315 5.194573 4.691145 3.262116 2.481648 6.097392 6.891535 5.506286 5.725904 6.159334 4.179106 3.281604 4.974126 3.778641 4.311798 3.780637 1.778838 1.774817 0.000000 4.010668 3.743820 3.029658 3.441388 5.214916 2.997490 4.733619 2.706540 3.068964 4.468523 5.322783 4.871060 2.149311 1.083747 3.393021 2.151692 3.868989 3.397794 2.480704 5.490380 2.364828 3.581334 3.565332 2.354940 3.959339 4.869053 4.841955 5.130104 6.313930 5.602516 4.872573 4.373719 5.935196 4.819906 0.000000 3.299798 4.544780 5.279577 4.234864 5.645974 6.168540 4.677622 2.728237 6.840775 7.319989 3.889988 5.327252 2.152718 3.394324 1.084973 3.871416 2.150349 3.400026 5.703079 5.579778 3.774884 2.651498 7.602096 6.253348 7.453169 8.073028 7.133756 7.869611 4.687780 3.838456 3.021116 4.756952 5.969023 6.085768 4.289040 0.000000 5.851635 5.349849 4.995802 4.308255 6.727172 4.533429 5.040596 4.661012 4.827467 5.675601 5.607824 4.454784 3.404186 2.149923 3.870798 1.084342 3.398465 2.153767 3.556226 5.963752 4.686316 5.415229 4.848657 4.363569 5.890741 5.746690 5.820179 6.612846 6.327413 6.287252 4.974460 3.598827 5.318192 4.420624 2.474218 4.955732 0.000000 5.387564 5.938985 6.609164 4.966565 7.067637 7.047466 4.989155 4.671724 7.793452 8.117400 4.270186 4.951811 3.404113 3.869549 2.148468 3.397227 1.084289 2.155145 6.250046 6.047691 5.532979 4.847220 8.286161 7.255520 8.639054 8.635465 7.834550 8.911251 4.704268 4.780573 3.179555 4.057907 5.357921 5.778168 4.953267 2.473166 4.296514 0.000000 6.384241 6.265165 6.499569 4.994088 7.524382 6.396331 5.154791 5.389839 7.001921 7.427283 5.130464 4.487615 3.888167 3.399880 3.399753 2.154092 2.155819 1.084214 5.394762 6.220134 5.879332 5.895638 7.179017 6.532469 8.016279 7.644389 7.266464 8.383499 5.572859 5.933237 4.226986 3.395863 4.988544 4.951558 4.294557 4.295203 2.484351 2.484076 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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0.4279798 0.3001277 0.2859362 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= 1.42D-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= 554 553 553 554 554 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.65849413744 -1473.65849414 1 1.469349651053e+03 -7.062736389236e+03 2.323613334136e+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. PT775S 2022-12-14T21:31:36.000 -88.86023 -77.19384 -19.15709 -19.15464 -19.10263 -10.23807 -10.23749 -10.21157 -10.18845 -10.17572 -10.17522 -10.17498 -10.17469 -10.17432 -10.15855 -10.15799 -10.15690 -10.15613 -7.94702 -6.67490 -5.91068 -5.90709 -5.90101 -4.83743 -4.83657 -4.83548 -1.08755 -1.03652 -0.98472 -0.86618 -0.81020 -0.79399 -0.78643 -0.74996 -0.74405 -0.69444 -0.69313 -0.67251 -0.63030 -0.60982 -0.60847 -0.58626 -0.55318 -0.52651 -0.51694 -0.48993 -0.47799 -0.46599 -0.46069 -0.45841 -0.45419 -0.43794 -0.42676 -0.42333 -0.41862 -0.41335 -0.40301 -0.39826 -0.39108 -0.39041 -0.38821 -0.37991 -0.37378 -0.36635 -0.36440 -0.35741 -0.35048 -0.34443 -0.33995 -0.33500 -0.32628 -0.31723 -0.31101 -0.30393 -0.26596 -0.25875 -0.24920 -0.03156 -0.01811 -0.00585 0.00423 0.01072 0.01679 0.02163 0.02718 0.03425 0.03557 0.03842 0.04160 0.04889 0.05294 0.05665 0.06020 0.06252 0.06535 0.06685 0.07182 0.07250 0.07594 0.08174 0.08485 0.08837 0.09208 0.09347 0.10052 0.10591 0.10872 0.10990 0.11239 0.11711 0.11782 0.11866 0.12223 0.12974 0.13430 0.13632 0.13850 0.14233 0.14469 0.14574 0.15187 0.15449 0.15814 0.16200 0.16418 0.16565 0.17026 0.17354 0.17499 0.17952 0.18455 0.18469 0.18881 0.19137 0.19716 0.19917 0.20516 0.20821 0.21279 0.21679 0.21854 0.22218 0.22387 0.22684 0.22951 0.23254 0.23711 0.23804 0.24315 0.24369 0.24953 0.25185 0.25526 0.25628 0.25813 0.26063 0.26549 0.26572 0.27213 0.27419 0.27810 0.28072 0.28783 0.29479 0.29540 0.29914 0.30308 0.30867 0.31009 0.31316 0.31488 0.31967 0.32353 0.32641 0.33267 0.33495 0.34114 0.34279 0.35110 0.35444 0.35521 0.36084 0.37193 0.37623 0.37763 0.38972 0.39492 0.39643 0.40883 0.41596 0.41982 0.42267 0.43267 0.44089 0.45863 0.46851 0.47772 0.48944 0.49741 0.50737 0.51134 0.52632 0.52919 0.53796 0.54111 0.54543 0.54843 0.55795 0.56392 0.56920 0.57723 0.57747 0.58308 0.58736 0.59522 0.59991 0.61136 0.62605 0.63111 0.63323 0.64247 0.64812 0.65519 0.65923 0.66298 0.67664 0.67801 0.68141 0.68389 0.69227 0.69939 0.70251 0.70494 0.70967 0.71521 0.71592 0.72439 0.72852 0.73394 0.73984 0.74298 0.74725 0.75488 0.75911 0.76597 0.77384 0.77569 0.78474 0.80008 0.80392 0.80967 0.81640 0.82936 0.83348 0.85019 0.85335 0.85675 0.86438 0.87768 0.88261 0.89651 0.90058 0.91607 0.92375 0.92945 0.93459 0.94153 0.95272 0.95924 0.96812 0.97689 0.98969 0.99790 0.99915 1.01512 1.02649 1.03052 1.04630 1.05902 1.07298 1.08337 1.09403 1.10122 1.10790 1.11585 1.12430 1.13637 1.14303 1.14529 1.16668 1.19070 1.19669 1.21142 1.23200 1.24001 1.24727 1.26941 1.27488 1.30283 1.31540 1.32374 1.34998 1.36151 1.38287 1.42356 1.43828 1.44796 1.45838 1.47065 1.47728 1.48134 1.49329 1.49464 1.50748 1.51130 1.51895 1.53024 1.54016 1.54881 1.55653 1.56323 1.56613 1.57392 1.58300 1.58677 1.59712 1.60075 1.60951 1.61021 1.62325 1.63326 1.64788 1.65379 1.65867 1.65968 1.66224 1.66588 1.67393 1.68305 1.68875 1.69275 1.70302 1.72444 1.73306 1.73792 1.74213 1.76643 1.77699 1.78153 1.78384 1.79166 1.79687 1.80712 1.81271 1.82586 1.83136 1.83943 1.85159 1.86214 1.87334 1.88090 1.90474 1.91221 1.92472 1.93923 1.94735 1.95318 1.95411 1.96574 1.97109 1.97397 1.98107 1.99155 2.01487 2.01686 2.02764 2.04007 2.04614 2.07037 2.07593 2.08637 2.09195 2.09772 2.11511 2.13598 2.16107 2.17383 2.18367 2.20434 2.22246 2.24404 2.28367 2.29313 2.31478 2.32867 2.33830 2.36948 2.37401 2.38866 2.39177 2.40034 2.40355 2.43022 2.44658 2.47714 2.48852 2.50104 2.51699 2.52292 2.52815 2.53472 2.54440 2.54623 2.54949 2.56283 2.58329 2.59562 2.60373 2.61532 2.62177 2.62764 2.64010 2.65264 2.67471 2.68050 2.68388 2.69181 2.70694 2.71226 2.72110 2.72401 2.73890 2.74283 2.76615 2.78025 2.78802 2.80291 2.80612 2.82689 2.83181 2.84115 2.85208 2.86100 2.87218 2.88062 2.88685 2.89594 2.90235 2.91358 2.92333 2.93086 2.94758 2.94896 2.95596 2.96348 2.96905 2.98169 2.99344 3.01329 3.01612 3.04692 3.06367 3.10689 3.11108 3.11609 3.13682 3.16034 3.17364 3.18331 3.22424 3.25684 3.30072 3.37362 3.40445 3.41451 3.43704 3.48114 3.53620 3.55517 3.57963 3.63789 3.71634 3.79126 3.79274 3.80164 3.80831 3.81196 3.84684 3.85287 3.86042 3.87463 3.95060 3.96099 4.00067 4.03973 4.13627 4.15742 4.17237 4.19137 4.29207 4.30623 4.31078 4.84814 5.07210 5.09104 5.12734 5.15001 5.20078 5.21100 5.28047 5.46648 5.52948 7.31679 7.97345 14.02675 14.04754 14.13465 17.37148 17.48084 17.50346 23.65214 23.80775 23.82116 23.87444 23.97017 23.97485 23.97995 23.98716 23.99794 23.99976 24.07915 24.10028 24.19628 49.92869 49.94319 49.96082 163.43435 189.16924 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 0.087196 -0.048476 -0.092266 -0.067180 -0.267174 -0.015714 0.123115 -1.061320 -0.525941 -0.502552 -0.522395 -0.622097 1.330632 0.040510 -0.959301 -0.315238 -0.269051 -0.159378 0.217874 0.199282 0.264115 0.247012 0.174448 0.163300 0.168506 0.171822 0.174811 0.175338 0.168951 0.194572 0.186526 0.178718 0.170599 0.168176 0.170255 0.162447 0.162257 0.164104 0.163518 -0.00000 4.2929 -3.8004 -5.2092 7.7465 -127.0067 -121.9906 -118.9888 16.8729 11.5474 -6.6742 -4.3447 0.6714 3.6733 16.8729 11.5474 -6.6742 13.3155 6.9086 -17.5896 1.7200 -14.6004 -34.3704 13.1600 -15.5849 -25.6187 5.3706 -3155.3095 -1885.0470 -1616.0380 169.7830 31.1647 110.0162 -50.3245 42.4786 -20.3044 -937.0453 -771.1256 -559.5820 -0.6470 26.4806 7.3749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-303 APULGAR 2022-12-14T00:00:00.000 0 Wavefunction iprobenfosCONF240 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6584941 RMSD=9.264e-10 Dipole=-1.8729382,-0.0991649,-2.4022292 Quadrupole=-6.1387412,6.6816648,-0.5429236,4.5905986,-14.1718522,1.2408621 PG=C01 [X(C13H21O3P1S1)] 0 0.2358956382 1.1329990027 2.1656446805 0 1.3681155251 -0.0836856805 0.8826286449 0 1.866587108 0.9398411216 -0.2361731326 0 0.4168226959 -1.0588273881 0.0476616044 0 2.4211135741 -0.7901765512 1.6794870026 0 2.1119814727 0.5973372993 -1.6630918052 0 0.1232929706 -2.4621447268 0.4139418999 0 -0.8074915486 2.1257510075 0.9702925788 0 2.3127504794 1.9278096011 -2.3568370863 0 3.3012868916 -0.3376840962 -1.7770727699 0 -0.8699706553 -2.5059090694 1.5605688058 0 -0.3978557122 -3.0927896927 -0.861420405 0 -1.7447281266 1.311090101 0.1253285102 0 -1.5217416338 1.1906239247 -1.2493014302 0 -2.8369492031 0.6486926571 0.6974399264 0 -2.3674518073 0.411884025 -2.0389673096 0 -3.6825556332 -0.1292803507 -0.0889389141 0 -3.4470601162 -0.2541156409 -1.4603778387 0 1.2038722002 0.1117373773 -2.0225934285 0 1.0712663293 -2.9170742809 0.7084403072 0 -0.1273471004 2.71918484 0.3620908024 0 -1.3494051536 2.7925134345 1.6437819147 0 2.4407185307 1.760102843 -3.4291536258 0 1.4480410391 2.5777590267 -2.2083880374 0 3.2051191103 2.4306191765 -1.9744397858 0 3.4978616547 -0.5381302806 -2.8336823392 0 3.1095208154 -1.2923818814 -1.281970115 0 4.1916788256 0.1188849462 -1.3370784217 0 -1.1065225866 -3.5488067881 1.7874558425 0 -0.4614625027 -2.046609624 2.4631006318 0 -1.7918804346 -1.9879641153 1.286522487 0 -1.3194573029 -2.5971407957 -1.1792359534 0 -0.6111681215 -4.1501871175 -0.6865050124 0 0.3413709918 -3.0134974533 -1.661482513 0 -0.6760196148 1.6976599251 -1.6989417496 0 -3.014886098 0.7328866266 1.7644061414 0 -2.177890966 0.3208777856 -3.1027253373 0 -4.5219681711 -0.642532603 0.3667382694 0 -4.1013472998 -0.8658785314 -2.0712585176 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=Water) 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:.2359,1.133,2.1656;1.3681,-.0837,.8826;1.8666,.9398,-.2362;.4168,-1.0588,.0477;2.4211,-.7902,1.6795;2.112,.5973,-1.6631;.1233,-2.4621,.4139;-.8075,2.1258,.9703;2.3127,1.9278,-2.3568;3.3013,-.3377,-1.7771;-.87,-2.5059,1.5606;-.3979,-3.0928,-.8614;-1.7447,1.3111,.1253;-1.5217,1.1906,-1.2493;-2.8369,.6487,.6974;-2.3675,.4119,-2.039;-3.6826,-.1293,-.0889;-3.4471,-.2541,-1.4604;1.2039,.1117,-2.0226;1.0713,-2.9171,.7084;-.1273,2.7192,.3621;-1.3494,2.7925,1.6438;2.4407,1.7601,-3.4292;1.448,2.5778,-2.2084;3.2051,2.4306,-1.9744;3.4979,-.5381,-2.8337;3.1095,-1.2924,-1.282;4.1917,.1189,-1.3371;-1.1065,-3.5488,1.7875;-.4615,-2.0466,2.4631;-1.7919,-1.988,1.2865;-1.3195,-2.5971,-1.1792;-.6112,-4.1502,-.6865;.3414,-3.0135,-1.6615;-.676,1.6977,-1.6989;-3.0149,.7329,1.7644;-2.1779,.3209,-3.1027;-4.522,-.6425,.3667;-4.1013,-.8659,-2.0713; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF240 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF240 water 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 1796.1515395485 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 -0.0485575765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.099613 0.000000 2.909501 1.596182 0.000000 3.053308 1.597820 2.485368 0.000000 2.951293 1.497637 2.640116 2.598501 0.000000 4.297191 2.738215 1.487825 2.922862 3.632298 0.000000 4.000775 2.725127 3.877529 1.479737 3.110798 4.198736 0.000000 1.871652 3.102025 3.164275 3.534365 4.407889 4.218304 4.714305 0.000000 5.039632 3.928433 2.381671 4.277401 4.867351 1.513852 5.634061 4.565620 0.000000 5.206203 3.297829 2.462683 3.488529 3.595450 1.517137 4.406078 5.522553 2.538857 0.000000 3.851066 3.366868 4.752917 2.457391 3.713370 5.377189 1.517643 4.669540 6.718158 5.765452 0.000000 5.236607 3.900650 4.666985 2.372158 4.439012 4.534203 1.515209 5.545822 5.898311 4.702412 2.536406 0.000000 2.849119 3.494095 3.648302 3.208558 4.917821 4.310696 4.220202 1.502015 4.796313 5.639136 4.170683 4.709766 0.000000 3.841154 3.810547 3.545433 3.240398 5.295987 3.705018 4.337653 2.512213 4.058745 5.086833 4.688767 4.445358 1.397799 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5.933237 4.226986 3.395863 4.988544 4.951558 4.294557 4.295203 2.484351 2.484076 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:-.1438,.34,2.4424;-1.2733,.7121,.712;-1.9312,-.7083,.3999;-.316,.9248,-.5495;-2.2065,1.8543,.9719;-2.2564,-1.2226,-.9578;.1104,2.2438,-1.0672;.7279,-1.2623,2.0231;-2.6097,-2.68,-.751;-3.3762,-.4027,-1.5707;1.1875,2.832,-.1745;.5806,1.9695,-2.4812;1.6583,-1.1843,.8465;1.3423,-1.8512,-.3405;2.8378,-.4335,.9112;2.1831,-1.7609,-1.4497;3.6786,-.3419,-.1948;3.3508,-1.0022,-1.3816;-1.3436,-1.1303,-1.5477;-.7753,2.8825,-1.0735;-.0393,-2.0214,1.882;1.2666,-1.475,2.9486;-2.8048,-3.1453,-1.7204;-1.7883,-3.2142,-.2691;-3.5064,-2.7748,-.1328;-3.6359,-.8251,-2.5451;-3.0755,.6365,-1.7222;-4.2631,-.4271,-.9323;1.5193,3.7843,-.5965;.8143,3.0197,.8344;2.044,2.1567,-.1146;1.4352,1.2872,-2.4699;.8864,2.9063,-2.9537;-.2206,1.5244,-3.0751;.429,-2.4316,-.3994;3.0886,.0913,1.8271;1.9215,-2.2771,-2.3667;4.5866,.2477,-.1345;4.002,-.9248,-2.245; 0.4279798 0.3001277 0.2859362 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= 1.42D-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= 554 553 553 554 554 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.65849413744 -1473.65849414 1 1.469349651053e+03 -7.062736389236e+03 2.323613334136e+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 5.1261 241.87 0.0014 0.000 75 79 0.10211 76 78 0.51776 77 78 -0.12235 77 79 -0.44134 -1473.47011459 2 Singlet-A 5.2000 238.43 0.0554 0.000 75 78 0.34837 75 80 -0.10303 77 78 0.55528 77 79 -0.11573 77 80 -0.14148 3 Singlet-A 5.6073 221.11 0.1192 0.000 75 78 0.46096 75 80 -0.15759 76 78 -0.12809 76 79 -0.25274 77 78 -0.36141 77 80 -0.16198 4 Singlet-A 5.7098 217.14 0.0058 0.000 75 78 0.28828 75 80 0.23851 76 78 -0.15250 77 79 -0.13803 77 80 0.52629 5 Singlet-A 5.8941 210.35 0.1012 0.000 75 79 0.46364 76 78 0.21652 76 79 -0.19195 77 79 0.38297 77 80 0.17491 6 Singlet-A 6.0756 204.07 0.0154 0.000 75 78 -0.13163 75 79 0.19066 75 80 -0.35604 76 80 0.40929 77 80 0.30665 77 82 0.11219 7 Singlet-A 6.1871 200.39 0.1035 0.000 75 78 0.14000 75 80 -0.22896 76 78 0.12458 76 79 0.36942 76 80 -0.26603 76 81 -0.11382 77 79 0.10104 77 81 0.35624 77 82 0.17183 8 Singlet-A 6.2255 199.16 0.0433 0.000 75 79 0.26718 75 80 0.31001 75 81 0.11469 76 78 -0.16848 76 80 0.17752 77 80 -0.19577 77 81 0.42378 9 Singlet-A 6.3248 196.03 0.1563 0.000 75 78 0.14615 75 79 -0.25389 75 80 0.14970 76 78 0.24030 76 80 0.43226 76 81 -0.20043 76 82 0.10813 77 79 0.22967 10 Singlet-A 6.3474 195.33 0.0098 0.000 75 80 0.19375 77 81 -0.11253 77 82 0.63084 PT28285.800S 2022-12-14T21:51:23.000 -88.86023 -77.19384 -19.15709 -19.15464 -19.10263 -10.23807 -10.23749 -10.21157 -10.18845 -10.17572 -10.17522 -10.17498 -10.17469 -10.17432 -10.15855 -10.15799 -10.15690 -10.15613 -7.94702 -6.67490 -5.91068 -5.90709 -5.90101 -4.83743 -4.83657 -4.83548 -1.08755 -1.03652 -0.98472 -0.86618 -0.81020 -0.79399 -0.78643 -0.74996 -0.74405 -0.69444 -0.69313 -0.67251 -0.63030 -0.60982 -0.60847 -0.58626 -0.55318 -0.52651 -0.51694 -0.48993 -0.47799 -0.46599 -0.46069 -0.45841 -0.45419 -0.43794 -0.42676 -0.42333 -0.41862 -0.41335 -0.40301 -0.39826 -0.39108 -0.39041 -0.38821 -0.37991 -0.37378 -0.36635 -0.36440 -0.35741 -0.35048 -0.34443 -0.33995 -0.33500 -0.32628 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1.56323 1.56613 1.57392 1.58300 1.58677 1.59712 1.60075 1.60951 1.61021 1.62325 1.63326 1.64788 1.65379 1.65867 1.65968 1.66224 1.66588 1.67393 1.68305 1.68875 1.69275 1.70302 1.72444 1.73306 1.73792 1.74213 1.76643 1.77699 1.78153 1.78384 1.79166 1.79687 1.80712 1.81271 1.82586 1.83136 1.83943 1.85159 1.86214 1.87334 1.88090 1.90474 1.91221 1.92472 1.93923 1.94735 1.95318 1.95411 1.96574 1.97109 1.97397 1.98107 1.99155 2.01487 2.01686 2.02764 2.04007 2.04614 2.07037 2.07593 2.08637 2.09195 2.09772 2.11511 2.13598 2.16107 2.17383 2.18367 2.20434 2.22246 2.24404 2.28367 2.29313 2.31478 2.32867 2.33830 2.36948 2.37401 2.38866 2.39177 2.40034 2.40355 2.43022 2.44658 2.47714 2.48852 2.50104 2.51699 2.52292 2.52815 2.53472 2.54440 2.54623 2.54949 2.56283 2.58329 2.59562 2.60373 2.61532 2.62177 2.62764 2.64010 2.65264 2.67471 2.68050 2.68388 2.69181 2.70694 2.71226 2.72110 2.72401 2.73890 2.74283 2.76615 2.78025 2.78802 2.80291 2.80612 2.82689 2.83181 2.84115 2.85208 2.86100 2.87218 2.88062 2.88685 2.89594 2.90235 2.91358 2.92333 2.93086 2.94758 2.94896 2.95596 2.96348 2.96905 2.98169 2.99344 3.01329 3.01612 3.04692 3.06367 3.10689 3.11108 3.11609 3.13682 3.16034 3.17364 3.18331 3.22424 3.25684 3.30072 3.37362 3.40445 3.41451 3.43704 3.48114 3.53620 3.55517 3.57963 3.63789 3.71634 3.79126 3.79274 3.80164 3.80831 3.81196 3.84684 3.85287 3.86042 3.87463 3.95060 3.96099 4.00067 4.03973 4.13627 4.15742 4.17237 4.19137 4.29207 4.30623 4.31078 4.84814 5.07210 5.09104 5.12734 5.15001 5.20078 5.21100 5.28047 5.46648 5.52948 7.31679 7.97345 14.02675 14.04754 14.13465 17.37148 17.48084 17.50346 23.65214 23.80775 23.82116 23.87444 23.97017 23.97485 23.97995 23.98716 23.99794 23.99976 24.07915 24.10028 24.19628 49.92869 49.94319 49.96082 163.43435 189.16924 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 0.087196 -0.048476 -0.092266 -0.067180 -0.267174 -0.015714 0.123115 -1.061320 -0.525941 -0.502552 -0.522395 -0.622097 1.330632 0.040510 -0.959301 -0.315238 -0.269051 -0.159378 0.217874 0.199282 0.264115 0.247012 0.174448 0.163300 0.168506 0.171822 0.174811 0.175338 0.168951 0.194572 0.186526 0.178718 0.170599 0.168176 0.170255 0.162447 0.162257 0.164104 0.163518 -0.00000 4.2929 -3.8004 -5.2092 7.7465 -127.0067 -121.9906 -118.9888 16.8729 11.5474 -6.6742 -4.3447 0.6714 3.6733 16.8729 11.5474 -6.6742 13.3155 6.9086 -17.5896 1.7200 -14.6004 -34.3704 13.1600 -15.5849 -25.6187 5.3706 -3155.3095 -1885.0470 -1616.0380 169.7830 31.1647 110.0162 -50.3245 42.4786 -20.3044 -937.0453 -771.1256 -559.5820 -0.6470 26.4806 7.3749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-303 APULGAR 2022-12-14T00:00:00.000 0 Electronic spectrum iprobenfos CONF240 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.6584941 RMSD=9.834e-10 PG=C01 [X(C13H21O3P1S1)] 0 0.2358956382 1.1329990027 2.1656446805 0 1.3681155251 -0.0836856805 0.8826286449 0 1.866587108 0.9398411216 -0.2361731326 0 0.4168226959 -1.0588273881 0.0476616044 0 2.4211135741 -0.7901765512 1.6794870026 0 2.1119814727 0.5973372993 -1.6630918052 0 0.1232929706 -2.4621447268 0.4139418999 0 -0.8074915486 2.1257510075 0.9702925788 0 2.3127504794 1.9278096011 -2.3568370863 0 3.3012868916 -0.3376840962 -1.7770727699 0 -0.8699706553 -2.5059090694 1.5605688058 0 -0.3978557122 -3.0927896927 -0.861420405 0 -1.7447281266 1.311090101 0.1253285102 0 -1.5217416338 1.1906239247 -1.2493014302 0 -2.8369492031 0.6486926571 0.6974399264 0 -2.3674518073 0.411884025 -2.0389673096 0 -3.6825556332 -0.1292803507 -0.0889389141 0 -3.4470601162 -0.2541156409 -1.4603778387 0 1.2038722002 0.1117373773 -2.0225934285 0 1.0712663293 -2.9170742809 0.7084403072 0 -0.1273471004 2.71918484 0.3620908024 0 -1.3494051536 2.7925134345 1.6437819147 0 2.4407185307 1.760102843 -3.4291536258 0 1.4480410391 2.5777590267 -2.2083880374 0 3.2051191103 2.4306191765 -1.9744397858 0 3.4978616547 -0.5381302806 -2.8336823392 0 3.1095208154 -1.2923818814 -1.281970115 0 4.1916788256 0.1188849462 -1.3370784217 0 -1.1065225866 -3.5488067881 1.7874558425 0 -0.4614625027 -2.046609624 2.4631006318 0 -1.7918804346 -1.9879641153 1.286522487 0 -1.3194573029 -2.5971407957 -1.1792359534 0 -0.6111681215 -4.1501871175 -0.6865050124 0 0.3413709918 -3.0134974533 -1.661482513 0 -0.6760196148 1.6976599251 -1.6989417496 0 -3.014886098 0.7328866266 1.7644061414 0 -2.177890966 0.3208777856 -3.1027253373 0 -4.5219681711 -0.642532603 0.3667382694 0 -4.1013472998 -0.8658785314 -2.0712585176 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=Water) 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:.2359,1.133,2.1656;1.3681,-.0837,.8826;1.8666,.9398,-.2362;.4168,-1.0588,.0477;2.4211,-.7902,1.6795;2.112,.5973,-1.6631;.1233,-2.4621,.4139;-.8075,2.1258,.9703;2.3127,1.9278,-2.3568;3.3013,-.3377,-1.7771;-.87,-2.5059,1.5606;-.3979,-3.0928,-.8614;-1.7447,1.3111,.1253;-1.5217,1.1906,-1.2493;-2.8369,.6487,.6974;-2.3675,.4119,-2.039;-3.6826,-.1293,-.0889;-3.4471,-.2541,-1.4604;1.2039,.1117,-2.0226;1.0713,-2.9171,.7084;-.1273,2.7192,.3621;-1.3494,2.7925,1.6438;2.4407,1.7601,-3.4292;1.448,2.5778,-2.2084;3.2051,2.4306,-1.9744;3.4979,-.5381,-2.8337;3.1095,-1.2924,-1.282;4.1917,.1189,-1.3371;-1.1065,-3.5488,1.7875;-.4615,-2.0466,2.4631;-1.7919,-1.988,1.2865;-1.3195,-2.5971,-1.1792;-.6112,-4.1502,-.6865;.3414,-3.0135,-1.6615;-.676,1.6977,-1.6989;-3.0149,.7329,1.7644;-2.1779,.3209,-3.1027;-4.522,-.6425,.3667;-4.1013,-.8659,-2.0713; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iprobenfos/gaussian/water/CONF240 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point iprobenfos CONF240 water 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 1796.1515395485 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 -0.0485575765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.099613 0.000000 2.909501 1.596182 0.000000 3.053308 1.597820 2.485368 0.000000 2.951293 1.497637 2.640116 2.598501 0.000000 4.297191 2.738215 1.487825 2.922862 3.632298 0.000000 4.000775 2.725127 3.877529 1.479737 3.110798 4.198736 0.000000 1.871652 3.102025 3.164275 3.534365 4.407889 4.218304 4.714305 0.000000 5.039632 3.928433 2.381671 4.277401 4.867351 1.513852 5.634061 4.565620 0.000000 5.206203 3.297829 2.462683 3.488529 3.595450 1.517137 4.406078 5.522553 2.538857 0.000000 3.851066 3.366868 4.752917 2.457391 3.713370 5.377189 1.517643 4.669540 6.718158 5.765452 0.000000 5.236607 3.900650 4.666985 2.372158 4.439012 4.534203 1.515209 5.545822 5.898311 4.702412 2.536406 0.000000 2.849119 3.494095 3.648302 3.208558 4.917821 4.310696 4.220202 1.502015 4.796313 5.639136 4.170683 4.709766 0.000000 3.841154 3.810547 3.545433 3.240398 5.295987 3.705018 4.337653 2.512213 4.058745 5.086833 4.688767 4.445358 1.397799 0.000000 3.439848 4.272381 4.804129 3.731604 5.539132 5.483308 4.303570 2.524846 6.122430 6.691345 3.816478 4.730530 1.399653 2.411071 0.000000 4.997618 4.768205 4.632050 3.777459 6.180794 4.499000 4.525551 3.798218 4.929844 5.724075 4.869561 4.189112 2.424981 1.394716 2.786473 0.000000 4.693693 5.143472 5.653113 4.205665 6.388966 6.048354 4.492174 3.804357 6.731915 7.187996 4.034833 4.490921 2.423995 2.785266 1.392366 2.413497 0.000000 5.351289 5.357671 5.582030 4.225084 6.676944 5.627522 4.597378 4.305722 6.224135 6.756291 4.564875 4.208856 2.803974 2.416335 2.417328 1.394229 1.397099 0.000000 4.418291 2.916416 2.077557 2.505120 4.000066 1.090739 3.705297 4.130279 2.153938 2.159030 4.898158 3.766012 3.840086 3.031658 4.900524 3.583952 5.260636 4.699054 0.000000 4.384562 2.854217 4.049769 2.077981 2.699762 4.365586 1.091945 5.387800 5.866013 4.219481 2.159533 2.157234 5.113435 5.237330 5.290460 5.518604 5.568342 5.675420 4.080420 0.000000 2.429143 3.219231 2.738569 3.829930 4.532748 3.690284 5.187647 1.088425 3.738037 5.067149 5.411972 5.945520 2.157477 2.622483 3.426564 4.013326 4.577848 4.814811 3.775930 5.772699 0.000000 2.353616 4.029491 4.160437 4.527691 5.201322 5.266442 5.593995 1.091710 5.492181 6.567292 5.320720 6.466705 2.157915 3.311447 2.775665 4.501828 4.121018 4.828862 5.210383 6.271675 1.772438 0.000000 6.046178 4.810561 3.346279 4.912308 5.709862 2.139875 6.161755 5.480848 1.092870 2.805469 7.352336 6.180722 5.509439 4.558196 6.791008 5.183514 7.226430 6.526798 2.495057 6.393048 4.678497 6.416041 0.000000 4.763275 4.079713 2.597612 4.402037 5.235020 2.158758 5.833713 3.923742 1.091876 3.481431 6.739577 6.113655 4.152645 3.415201 5.525059 4.390638 6.176014 5.704476 2.485035 6.232418 3.018147 4.765610 1.773200 0.000000 5.257414 4.226009 2.652481 4.903033 4.933495 2.157037 6.256289 4.986526 1.093328 2.776996 7.312452 6.687921 5.492118 4.940306 6.842572 5.927310 7.586057 7.191909 3.063417 6.352086 4.080193 5.828052 1.774850 1.778681 0.000000 6.198900 4.307355 3.404778 4.250420 4.646677 2.140148 5.063261 6.332658 2.777180 1.093272 6.500735 5.058924 6.297627 5.540331 7.348959 5.994664 7.697998 7.085095 2.518448 4.908602 5.827968 7.391676 2.598848 3.781736 3.104427 0.000000 5.101592 3.029674 2.760687 3.012157 3.081614 2.170571 3.627950 5.665625 3.487093 1.092405 5.038753 3.964848 5.685269 5.254995 6.560971 5.785741 6.993456 6.640676 2.480236 3.279610 5.410445 6.717769 3.791485 4.312396 3.788059 1.768478 0.000000 5.380122 3.597311 2.700373 4.189755 3.613995 2.158783 5.126358 5.860305 2.800444 1.093091 6.395795 5.621826 6.229038 5.813734 7.336319 6.603082 7.976403 7.648834 3.065448 4.810215 5.320030 6.836478 3.183746 3.785867 2.592999 1.775634 1.779263 0.000000 4.885122 4.353115 5.751732 3.398156 4.479499 6.281366 2.140052 5.740887 7.672022 6.515056 1.093193 2.779695 5.175768 5.644157 4.669209 5.649649 4.674395 5.184740 5.766627 2.511200 6.502166 6.347596 8.245026 7.747733 8.276210 7.184667 5.682240 7.161398 0.000000 3.268746 3.114212 4.650245 2.753442 3.240666 5.535209 2.171096 4.444863 6.835500 5.920961 1.091970 3.485825 4.287901 5.038432 4.003142 5.472257 4.534810 5.246000 5.249119 2.487127 5.219068 4.987669 7.591599 6.844983 7.292542 6.782895 5.229372 6.386114 1.768953 0.000000 3.824283 3.711466 4.926970 2.697488 4.397549 5.533909 2.157344 4.241659 6.742058 6.168419 1.092376 2.788835 3.497764 4.075144 2.896747 4.141188 2.986847 3.645725 4.932903 3.065132 5.077647 4.814186 7.362099 6.599797 7.424807 6.859991 5.577161 6.864771 1.776761 1.777016 0.000000 5.246074 4.218032 4.852884 2.624186 5.042746 4.713128 2.153594 5.214239 5.920714 5.178207 2.777929 1.093629 4.142102 3.793809 4.044766 3.300252 3.586547 3.177342 3.796902 3.062881 5.662167 6.084299 6.179533 5.958002 6.810471 5.493931 4.618311 6.146083 3.122862 3.782308 2.583456 0.000000 6.063360 4.787085 5.678949 3.339502 5.107085 5.559519 2.144739 6.493914 6.948478 5.570621 2.796421 1.092789 5.636451 5.447031 5.467966 5.072098 5.094919 4.880629 4.821152 2.509387 6.965767 7.360457 7.194975 7.198731 7.715558 5.877198 4.729181 6.458758 2.593746 3.790444 3.156284 1.776629 0.000000 5.643710 4.013789 4.470646 2.597615 4.520018 4.021591 2.158456 5.887105 5.365293 3.991797 3.479455 1.092173 5.123140 4.616895 5.392390 4.383315 5.194573 4.691145 3.262116 2.481648 6.097392 6.891535 5.506286 5.725904 6.159334 4.179106 3.281604 4.974126 3.778641 4.311798 3.780637 1.778838 1.774817 0.000000 4.010668 3.743820 3.029658 3.441388 5.214916 2.997490 4.733619 2.706540 3.068964 4.468523 5.322783 4.871060 2.149311 1.083747 3.393021 2.151692 3.868989 3.397794 2.480704 5.490380 2.364828 3.581334 3.565332 2.354940 3.959339 4.869053 4.841955 5.130104 6.313930 5.602516 4.872573 4.373719 5.935196 4.819906 0.000000 3.299798 4.544780 5.279577 4.234864 5.645974 6.168540 4.677622 2.728237 6.840775 7.319989 3.889988 5.327252 2.152718 3.394324 1.084973 3.871416 2.150349 3.400026 5.703079 5.579778 3.774884 2.651498 7.602096 6.253348 7.453169 8.073028 7.133756 7.869611 4.687780 3.838456 3.021116 4.756952 5.969023 6.085768 4.289040 0.000000 5.851635 5.349849 4.995802 4.308255 6.727172 4.533429 5.040596 4.661012 4.827467 5.675601 5.607824 4.454784 3.404186 2.149923 3.870798 1.084342 3.398465 2.153767 3.556226 5.963752 4.686316 5.415229 4.848657 4.363569 5.890741 5.746690 5.820179 6.612846 6.327413 6.287252 4.974460 3.598827 5.318192 4.420624 2.474218 4.955732 0.000000 5.387564 5.938985 6.609164 4.966565 7.067637 7.047466 4.989155 4.671724 7.793452 8.117400 4.270186 4.951811 3.404113 3.869549 2.148468 3.397227 1.084289 2.155145 6.250046 6.047691 5.532979 4.847220 8.286161 7.255520 8.639054 8.635465 7.834550 8.911251 4.704268 4.780573 3.179555 4.057907 5.357921 5.778168 4.953267 2.473166 4.296514 0.000000 6.384241 6.265165 6.499569 4.994088 7.524382 6.396331 5.154791 5.389839 7.001921 7.427283 5.130464 4.487615 3.888167 3.399880 3.399753 2.154092 2.155819 1.084214 5.394762 6.220134 5.879332 5.895638 7.179017 6.532469 8.016279 7.644389 7.266464 8.383499 5.572859 5.933237 4.226986 3.395863 4.988544 4.951558 4.294557 4.295203 2.484351 2.484076 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:-.1438,.34,2.4424;-1.2733,.7121,.712;-1.9312,-.7083,.3999;-.316,.9248,-.5495;-2.2065,1.8543,.9719;-2.2564,-1.2226,-.9578;.1104,2.2438,-1.0672;.7279,-1.2623,2.0231;-2.6097,-2.68,-.751;-3.3762,-.4027,-1.5707;1.1875,2.832,-.1745;.5806,1.9695,-2.4812;1.6583,-1.1843,.8465;1.3423,-1.8512,-.3405;2.8378,-.4335,.9112;2.1831,-1.7609,-1.4497;3.6786,-.3419,-.1948;3.3508,-1.0022,-1.3816;-1.3436,-1.1303,-1.5477;-.7753,2.8825,-1.0735;-.0393,-2.0214,1.882;1.2666,-1.475,2.9486;-2.8048,-3.1453,-1.7204;-1.7883,-3.2142,-.2691;-3.5064,-2.7748,-.1328;-3.6359,-.8251,-2.5451;-3.0755,.6365,-1.7222;-4.2631,-.4271,-.9323;1.5193,3.7843,-.5965;.8143,3.0197,.8344;2.044,2.1567,-.1146;1.4352,1.2872,-2.4699;.8864,2.9063,-2.9537;-.2206,1.5244,-3.0751;.429,-2.4316,-.3994;3.0886,.0913,1.8271;1.9215,-2.2771,-2.3667;4.5866,.2477,-.1345;4.002,-.9248,-2.245; 0.4279798 0.3001277 0.2859362 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= 1.47D-06 NBF= 907 NBsUse= 906 1.00D-06 EigRej= 8.28D-07 NBFU= 906 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= 1005 1000 1002 1005 1005 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1473.66409977668 -1473.74498862075 -0.080888844074 -1473.74399256869 0.000996052061 -1473.74662872220 -0.002636153511 -1473.74666671079 -0.000037988591 -1473.74667640883 -0.000009698043 -1473.74667715101 -0.000000742177 -1473.74667721781 -0.000000066802 -1473.74667722563 -0.000000007820 -1473.74667722581 -0.000000000177 -1473.74667722574 0.000000000074 -1473.74667723 11 1.469058694131e+03 -7.063067847171e+03 2.324147565905e+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. PT26255.200S 2022-12-14T22:09:40.000 -88.85798 -77.17667 -19.15511 -19.15260 -19.09913 -10.23600 -10.23519 -10.20921 -10.18705 -10.17426 -10.17375 -10.17348 -10.17324 -10.17281 -10.15691 -10.15643 -10.15532 -10.15443 -7.94382 -6.65379 -5.90700 -5.90387 -5.89873 -4.81678 -4.81599 -4.81443 -1.07943 -1.03083 -0.97611 -0.86426 -0.80662 -0.79153 -0.78437 -0.74846 -0.74086 -0.69346 -0.69209 -0.66893 -0.62630 -0.60847 -0.60553 -0.58454 -0.55097 -0.52335 -0.51522 -0.48640 -0.47549 -0.46408 -0.45891 -0.45728 -0.45224 -0.43587 -0.42527 -0.42205 -0.41581 -0.41194 -0.40169 -0.39686 -0.39040 -0.38957 -0.38702 -0.37900 -0.37251 -0.36558 -0.36366 -0.35642 -0.34892 -0.34316 -0.33871 -0.33330 -0.32520 -0.31603 -0.30975 -0.30256 -0.26542 -0.25845 -0.24862 -0.03178 -0.01841 -0.00550 0.00309 0.01047 0.01565 0.02095 0.02626 0.03272 0.03417 0.03709 0.04023 0.04672 0.05198 0.05469 0.05888 0.06053 0.06319 0.06484 0.06954 0.07077 0.07482 0.07979 0.08306 0.08680 0.09017 0.09195 0.09779 0.10293 0.10688 0.10735 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0.57325 0.57422 0.57998 0.58077 0.58923 0.59292 0.59389 0.59806 0.60193 0.60773 0.60932 0.61259 0.61307 0.61979 0.62487 0.62686 0.62981 0.63351 0.64034 0.64438 0.64832 0.65581 0.65896 0.66337 0.66428 0.67489 0.67822 0.67946 0.68444 0.68809 0.69251 0.69575 0.70105 0.70611 0.71710 0.71862 0.71983 0.72347 0.73150 0.73485 0.73936 0.73977 0.75400 0.75640 0.76205 0.76674 0.77534 0.78418 0.78696 0.79227 0.79917 0.80692 0.81298 0.81685 0.81878 0.82513 0.83175 0.83808 0.84421 0.85208 0.85590 0.85910 0.86576 0.86986 0.87719 0.88724 0.88949 0.89091 0.90653 0.91031 0.91347 0.91798 0.93270 0.93320 0.93595 0.94742 0.95643 0.96152 0.96836 0.97578 0.98488 0.98863 0.99583 1.00242 1.00809 1.01058 1.01604 1.02144 1.02743 1.03270 1.04093 1.05146 1.05382 1.05831 1.06491 1.07588 1.07638 1.08847 1.09062 1.09401 1.10105 1.10452 1.10994 1.11463 1.11615 1.12102 1.13206 1.13692 1.14080 1.14132 1.15026 1.15181 1.15784 1.16868 1.17398 1.17591 1.17973 1.18057 1.18460 1.19192 1.19611 1.20115 1.20241 1.20458 1.21108 1.22046 1.22335 1.22688 1.23498 1.24030 1.24435 1.24968 1.25987 1.26434 1.26738 1.27421 1.27676 1.28448 1.28790 1.29194 1.29394 1.30355 1.30801 1.31179 1.31469 1.32377 1.32720 1.33131 1.33532 1.34556 1.34918 1.35279 1.35657 1.36638 1.36972 1.37214 1.37639 1.38110 1.38552 1.38948 1.39474 1.39805 1.40211 1.40538 1.40959 1.41662 1.41997 1.42550 1.42960 1.43444 1.44241 1.44765 1.45610 1.46006 1.46127 1.46623 1.47496 1.47928 1.48545 1.48826 1.49687 1.50228 1.50541 1.51247 1.51796 1.52568 1.53402 1.53815 1.54401 1.54762 1.55792 1.56032 1.56743 1.57227 1.58461 1.58883 1.60023 1.61204 1.61535 1.63011 1.63403 1.64353 1.65226 1.65641 1.67398 1.68050 1.69017 1.69861 1.70843 1.72002 1.72451 1.73515 1.73646 1.74305 1.75034 1.76575 1.78330 1.78963 1.79450 1.79808 1.80542 1.81508 1.83714 1.84078 1.86145 1.87927 1.88173 1.88908 1.90418 1.90712 1.91198 1.93167 1.94276 1.94661 1.96324 1.96979 1.97854 1.98158 1.98912 1.99006 2.00785 2.01291 2.02779 2.03259 2.03563 2.03830 2.04743 2.05854 2.06554 2.07739 2.08438 2.09221 2.10132 2.10623 2.11026 2.12392 2.13088 2.14177 2.14960 2.15871 2.16515 2.18653 2.19306 2.20454 2.20918 2.22126 2.22972 2.23844 2.25525 2.27032 2.29550 2.30518 2.31324 2.32083 2.33673 2.34561 2.35687 2.36865 2.38550 2.39310 2.41492 2.42030 2.42731 2.43333 2.45743 2.46485 2.48692 2.49472 2.50690 2.52769 2.54149 2.55054 2.56572 2.59077 2.63008 2.64626 2.68214 2.72272 2.73254 2.73794 2.76583 2.77990 2.79778 2.80548 2.82231 2.82544 2.82969 2.83327 2.83549 2.84047 2.84778 2.85724 2.86251 2.86958 2.89202 2.90057 2.90982 2.91818 2.92175 2.92955 2.93073 2.95349 2.95437 2.96454 2.97362 2.97858 2.98519 3.00413 3.01976 3.02401 3.03970 3.04529 3.05387 3.06351 3.07375 3.07715 3.09048 3.10325 3.10627 3.12041 3.12894 3.13456 3.14059 3.14416 3.15558 3.17045 3.17339 3.18853 3.19870 3.20943 3.21348 3.23354 3.23644 3.24447 3.25703 3.26252 3.26860 3.27405 3.28532 3.29478 3.29701 3.29850 3.31307 3.31640 3.32666 3.33587 3.34013 3.35262 3.35840 3.36289 3.36597 3.38956 3.39790 3.41219 3.41539 3.41908 3.42949 3.44106 3.44497 3.45656 3.45928 3.47291 3.48038 3.51139 3.52872 3.54842 3.54962 3.55935 3.56573 3.57144 3.58146 3.59344 3.60489 3.61834 3.62243 3.63721 3.63950 3.66006 3.67318 3.67472 3.69384 3.70400 3.70647 3.72115 3.72188 3.72964 3.73325 3.74524 3.76348 3.78184 3.79979 3.80826 3.82199 3.83111 3.83293 3.84112 3.85124 3.86585 3.88976 3.89855 3.90608 3.91552 3.92141 3.93633 3.95063 3.96806 3.98565 4.01279 4.03147 4.04062 4.08929 4.11384 4.13475 4.14843 4.17160 4.18875 4.19146 4.20183 4.21462 4.22484 4.23594 4.25185 4.27934 4.29347 4.30240 4.30561 4.32562 4.33080 4.33315 4.33483 4.34045 4.34643 4.35297 4.35505 4.36440 4.36960 4.37386 4.38719 4.39017 4.39536 4.40372 4.41200 4.42347 4.44091 4.44612 4.45971 4.46705 4.47450 4.48394 4.50027 4.51962 4.53308 4.53422 4.54349 4.54810 4.55325 4.56037 4.57196 4.57379 4.57764 4.58753 4.59314 4.59671 4.61001 4.61928 4.62560 4.63590 4.64412 4.64802 4.67981 4.69451 4.71724 4.72508 4.75450 4.76309 4.77787 4.78253 4.79101 4.79389 4.81666 4.82397 4.84890 4.85047 4.86593 4.88823 4.91220 4.93972 4.97161 5.01259 5.02718 5.05744 5.09033 5.10086 5.10774 5.11668 5.16710 5.20231 5.23078 5.25323 5.26684 5.28709 5.30492 5.32946 5.33458 5.33665 5.36457 5.38300 5.41431 5.45834 5.47737 5.51119 5.52014 5.52645 5.55673 5.58004 5.60166 5.62656 5.66982 5.70269 5.72082 5.74158 5.76180 5.77780 5.78912 5.79237 5.79521 5.80208 5.80916 5.81513 5.82186 5.82809 5.84869 5.85405 5.87347 5.90710 5.91572 5.95824 5.96197 5.97474 6.00585 6.07877 6.24096 6.26872 6.32863 6.38127 6.49259 6.64295 7.11894 7.12752 7.16281 7.17845 7.18052 7.18762 7.20279 7.24409 7.25300 7.25591 7.29554 7.30262 7.31211 7.31397 7.32206 7.33115 7.33911 7.34848 7.36991 7.39119 7.45361 7.45704 7.47297 7.49373 7.51161 7.52555 7.53354 7.54070 7.58323 7.64369 7.65060 7.69590 7.71082 7.73650 7.79282 7.79798 7.80530 7.87364 7.90968 7.92237 7.92530 7.94265 7.97019 7.97310 7.98161 7.99631 8.00337 8.10054 8.12361 8.14324 8.17063 8.18330 8.24401 8.29656 8.31407 8.32522 8.35703 8.36884 8.40939 8.45848 8.48492 8.49316 8.50742 8.55074 8.56524 8.64784 9.39082 14.22947 14.28878 14.30650 14.38951 14.40427 14.42364 14.46124 14.47610 14.51334 14.51822 14.53504 14.55564 14.61799 14.77370 14.87793 14.89654 14.93505 15.11239 17.52749 17.84381 17.93089 23.97389 24.23972 24.24181 24.37739 24.43717 24.44664 24.55628 24.56217 24.95602 24.99207 25.37270 25.40947 25.79410 50.16856 50.21746 50.23664 164.46757 189.41633 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 -0.660490 1.190674 -0.541351 -0.387368 -0.447789 0.242148 0.308564 -0.605939 -0.568235 -0.469734 -0.629803 -0.647342 1.582633 -0.492491 -0.516210 -0.382391 -0.395152 -0.311553 0.220962 0.161240 0.187867 0.179702 0.173271 0.165730 0.167087 0.177058 0.179400 0.177276 0.171639 0.168633 0.238251 0.215382 0.166775 0.166162 0.202359 0.149573 0.152957 0.154322 0.156181 -0.00000 4.2521 -3.8948 -5.0615 7.6726 -126.5962 -121.6362 -118.5891 16.6613 11.2371 -6.6729 -4.3224 0.6376 3.6847 16.6613 11.2371 -6.6729 11.2436 6.8593 -15.5973 0.8980 -14.4948 -32.7137 12.6022 -15.2319 -24.3115 5.4419 -3152.0375 -1884.5511 -1614.4199 165.4423 28.4088 105.0208 -49.0280 40.7358 -20.0585 -933.2771 -771.3958 -559.5238 -1.0884 25.1981 6.7889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-303 APULGAR 2022-12-14T00:00:00.000 0 Single Point iprobenfos CONF240 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1473.7466772 RMSD=8.573e-09 Dipole=-1.8599145,-0.0341696,-2.3773278 Quadrupole=-6.0815362,6.6680201,-0.5864839,4.6013037,-13.8990913,1.2770076 PG=C01 [X(C13H21O3P1S1)] 0 0.2358956382 1.1329990027 2.1656446805 0 1.3681155251 -0.0836856805 0.8826286449 0 1.866587108 0.9398411216 -0.2361731326 0 0.4168226959 -1.0588273881 0.0476616044 0 2.4211135741 -0.7901765512 1.6794870026 0 2.1119814727 0.5973372993 -1.6630918052 0 0.1232929706 -2.4621447268 0.4139418999 0 -0.8074915486 2.1257510075 0.9702925788 0 2.3127504794 1.9278096011 -2.3568370863 0 3.3012868916 -0.3376840962 -1.7770727699 0 -0.8699706553 -2.5059090694 1.5605688058 0 -0.3978557122 -3.0927896927 -0.861420405 0 -1.7447281266 1.311090101 0.1253285102 0 -1.5217416338 1.1906239247 -1.2493014302 0 -2.8369492031 0.6486926571 0.6974399264 0 -2.3674518073 0.411884025 -2.0389673096 0 -3.6825556332 -0.1292803507 -0.0889389141 0 -3.4470601162 -0.2541156409 -1.4603778387 0 1.2038722002 0.1117373773 -2.0225934285 0 1.0712663293 -2.9170742809 0.7084403072 0 -0.1273471004 2.71918484 0.3620908024 0 -1.3494051536 2.7925134345 1.6437819147 0 2.4407185307 1.760102843 -3.4291536258 0 1.4480410391 2.5777590267 -2.2083880374 0 3.2051191103 2.4306191765 -1.9744397858 0 3.4978616547 -0.5381302806 -2.8336823392 0 3.1095208154 -1.2923818814 -1.281970115 0 4.1916788256 0.1188849462 -1.3370784217 0 -1.1065225866 -3.5488067881 1.7874558425 0 -0.4614625027 -2.046609624 2.4631006318 0 -1.7918804346 -1.9879641153 1.286522487 0 -1.3194573029 -2.5971407957 -1.1792359534 0 -0.6111681215 -4.1501871175 -0.6865050124 0 0.3413709918 -3.0134974533 -1.661482513 0 -0.6760196148 1.6976599251 -1.6989417496 0 -3.014886098 0.7328866266 1.7644061414 0 -2.177890966 0.3208777856 -3.1027253373 0 -4.5219681711 -0.642532603 0.3667382694 0 -4.1013472998 -0.8658785314 -2.0712585176