Gaussian 16 GINC-DEPAZ03 APULGAR Optimization Temephos CONF243 water EM64L-G16RevC.01 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 121 121 754 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C16H20O6P2S3)] C1[X(C16H20O6P2S3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 446.3101219999998 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0106,-3.343,-.5117;-6.3409,-.5708,-.6363;3.9298,2.2501,-1.0086;-5.5988,.7194,.5622;5.3281,1.1787,-.2565;-3.99,.9258,.4531;5.1304,-.4244,-.3322;-5.8961,.3996,2.0882;-6.0678,2.2342,.431;6.7808,1.3262,-.8935;5.6405,1.3504,1.2948;-1.2004,-2.0622,-.2154;1.4998,-2.4156,-.4533;-3.1008,-.1024,.2377;3.9033,-1.0522,-.3609;-1.2779,-.9564,-1.0578;1.8105,-1.6198,.6462;-2.0871,-2.1819,.847;2.4053,-2.5279,-1.501;-2.2241,.0268,-.8303;3.0081,-.9274,.6922;-3.0466,-1.2048,1.0749;3.6131,-1.8462,-1.4557;-5.3455,1.1727,3.1679;-6.1677,2.864,-.8531;6.9473,1.3732,-2.3167;5.7591,2.6577,1.8732;-.5998,-.8579,-1.8956;1.1178,-1.5344,1.4734;-2.0298,-3.0324,1.5133;2.1694,-3.1353,-2.3647;-2.2848,.8891,-1.4814;3.2466,-.3183,1.5546;-3.7193,-1.304,1.917;4.3185,-1.9277,-2.2724;-5.6325,.665,4.0838;-5.755,2.1814,3.1746;-4.2592,1.2163,3.1126;-6.8914,2.347,-1.4822;-6.5077,3.88,-.6739;-5.2014,2.893,-1.356;6.5572,.4723,-2.7909;6.4531,2.2484,-2.7372;8.0159,1.4388,-2.5017;5.966,2.5104,2.9294;6.5789,3.2156,1.4217;4.8311,3.2176,1.7618; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5911180/Gau-786287.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5911180/" chk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/water/CONF243/opt-b3l #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 Temephos CONF243 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 40 41 42 43 44 45 46 47 32 32 32 31 31 16 16 16 16 16 16 12 12 12 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 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 1 1 0 0 0 0 0 0 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 -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 -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 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 4 5 6 8 9 7 10 11 14 15 24 25 26 27 16 18 17 19 20 22 21 23 20 28 21 29 22 30 23 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.7731 1.7734 1.911 1.9154 1.6257 1.5872 1.5912 1.617 1.5931 1.5917 1.3763 1.3787 1.4376 1.4337 1.4338 1.4345 1.3923 1.389 1.3924 1.3893 1.3878 1.3854 1.3878 1.3832 1.3833 1.0823 1.3842 1.0823 1.3883 1.082 1.3876 1.0819 1.0822 1.0824 1.0823 1.0823 1.0858 1.0886 1.0886 1.0894 1.0862 1.0897 1.0903 1.0895 1.0865 1.0863 1.0896 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 12 2 2 2 6 6 8 3 3 3 7 7 10 4 5 4 4 5 5 1 1 16 1 1 17 6 6 20 7 7 21 12 12 20 13 13 21 12 12 22 13 13 23 14 14 16 15 15 17 14 14 18 15 15 19 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 6 8 9 8 9 9 7 10 11 10 11 11 14 15 24 25 26 27 16 18 18 17 19 19 20 22 22 21 23 23 20 28 28 21 29 29 22 30 30 23 31 31 16 32 32 17 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 100.851 115.3368 113.2163 118.4603 105.993 99.5147 102.4666 116.5476 117.1873 117.75 100.6368 100.1688 101.5785 123.7089 124.141 122.8199 120.8375 120.3885 120.498 120.6629 119.5987 119.7156 120.9923 119.2113 119.7527 117.3239 121.6821 120.9601 121.1554 117.6885 121.1226 120.2035 120.3768 119.4197 120.3445 120.3915 119.264 120.4048 120.3307 119.2606 120.1981 120.3466 119.4494 119.5051 120.1148 120.3796 119.2051 120.8677 119.9087 119.2033 121.2512 119.5237 119.3706 120.2512 120.3763 106.3101 111.0264 111.44 109.1877 108.9908 109.7883 110.7927 106.5509 111.2971 109.345 109.5845 109.2011 111.2887 110.8989 106.5728 109.4933 109.1339 109.3858 106.5096 111.2087 110.8983 109.2077 109.3518 109.5941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 13 13 12 12 2 8 9 2 6 9 2 6 8 3 10 11 3 7 11 3 7 10 4 4 5 5 4 4 4 4 4 4 5 5 5 5 5 5 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 6 6 22 22 6 6 20 20 7 7 23 23 7 7 21 21 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 31 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 13 13 6 6 6 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 14 14 15 15 24 24 24 25 25 25 26 26 26 27 27 27 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 18 17 19 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 20 22 21 23 36 37 38 39 40 41 42 43 44 45 46 47 20 28 20 28 22 30 22 30 21 29 21 29 23 31 23 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 14 32 14 32 15 33 15 33 14 34 14 34 15 35 15 35 58.2985 -123.4421 54.2324 -128.1805 -38.4058 87.7106 -166.2838 174.8535 47.4566 -56.3988 -44.7096 81.0516 -170.094 -27.9422 -155.7864 100.2583 -43.7309 83.6929 -173.4896 -46.2373 -173.643 83.1676 125.9562 -56.1409 -61.6682 120.4128 -174.2231 67.1339 -55.5914 60.9033 179.7516 -61.2951 -59.1134 63.0369 -177.9941 179.7124 -61.4004 60.8227 178.9561 -1.04 0.6988 -179.2973 -178.428 2.2957 -0.1519 -179.4283 178.4114 -1.6918 0.8373 -179.2658 -177.8618 3.0288 -0.2444 -179.3537 177.583 -2.6767 -0.336 179.4044 -176.9524 1.3412 0.8749 179.1685 -177.3271 1.1041 0.5204 178.9516 177.9836 -2.5164 0.0638 179.5638 -0.4571 179.8033 179.539 -0.2006 -0.9691 -179.4156 179.1329 0.6863 -0.6261 -178.9496 178.6579 0.3344 -0.2019 -179.7013 178.9154 -0.584 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 781 A 754 A 1202 781 3291.5602856242 47 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= 754 RedAO= T EigKep= 1.17D-06 NBF= 754 NBsUse= 752 1.00D-06 EigRej= 8.30D-07 NBFU= 752 Berny optimization. local minimum Step number 21 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00303 0.00689 0.00841 0.01230 0.01248 0.01358 0.01762 0.01966 0.02117 0.02162 0.02202 0.02220 0.02234 0.02241 0.02244 0.02252 0.02258 0.02261 0.02273 0.02280 0.02284 0.02291 0.02313 0.02369 0.02404 0.02588 0.02876 0.03454 0.03593 0.03986 0.04605 0.10222 0.10246 0.10259 0.10273 0.10717 0.10727 0.10729 0.10737 0.12794 0.12984 0.13360 0.13563 0.13833 0.15393 0.15805 0.15904 0.15935 0.15992 0.15996 0.15998 0.15999 0.16000 0.16001 0.16002 0.16003 0.16010 0.16019 0.16028 0.16041 0.16071 0.16140 0.16192 0.16391 0.16739 0.19315 0.20442 0.21146 0.21802 0.21973 0.22082 0.22406 0.22974 0.23235 0.23257 0.24025 0.24399 0.24894 0.24981 0.25020 0.25124 0.25522 0.26091 0.27575 0.28390 0.29713 0.33705 0.34791 0.34849 0.34867 0.34874 0.34902 0.34926 0.34969 0.35043 0.35226 0.35247 0.35257 0.35301 0.35700 0.35705 0.35717 0.35724 0.35732 0.35745 0.35770 0.36266 0.38090 0.40102 0.40422 0.40544 0.41280 0.43356 0.43550 0.44465 0.45081 0.45522 0.46865 0.47054 0.47411 0.47550 0.47648 0.48020 0.48211 0.48309 0.48645 0.48807 0.50565 0.51361 0.52593 0.52888 0.54269 0.55301 0.63567 -4.64366480e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D85 D86 3.39323 3.39327 3.66703 3.67553 3.08820 3.01802 3.02342 3.06990 3.02612 3.02454 2.64553 2.65207 2.76298 2.75231 2.75251 2.75285 2.64556 2.64055 2.64548 2.64153 2.62768 2.62500 2.62902 2.62021 2.62679 2.04675 2.62773 2.04667 2.63446 2.04736 2.63368 2.04765 2.04642 2.04631 2.04631 2.04612 2.05484 2.05965 2.06032 2.06178 2.05497 2.06102 2.06183 2.06113 2.05517 2.05519 2.06140 2.06119 1.79014 2.01585 1.96895 2.07709 1.85336 1.73390 1.78203 2.02495 2.05189 2.04927 1.75712 1.75811 1.77275 2.15288 2.14737 2.12709 2.12529 2.12055 2.12449 2.11936 2.06971 2.09300 2.12347 2.06513 2.09335 2.05283 2.10711 2.12257 2.09711 2.06074 2.12485 2.09541 2.10040 2.08737 2.09675 2.10095 2.08547 2.09828 2.10090 2.08396 2.09609 2.10132 2.08571 2.08076 2.08776 2.11460 2.07718 2.09519 2.11076 2.07621 2.10014 2.10666 2.07802 2.09048 2.11455 1.84003 1.91424 1.92020 1.92909 1.92489 1.93330 1.92079 1.84263 1.91785 1.92266 1.93197 1.92604 1.92075 1.91959 1.84190 1.93102 1.92409 1.92463 1.84053 1.92167 1.92061 1.92413 1.92346 1.93150 0.82786 -2.36455 0.76649 -2.42849 -0.74786 1.44878 -2.99122 3.06637 0.84148 -0.96672 -1.02905 1.17297 3.07401 -0.67441 -2.90893 1.55751 -0.84418 1.37261 -3.10561 -0.85668 -3.07261 1.40640 2.03965 -1.14101 -1.28743 1.88727 -3.01414 1.19187 -0.93885 1.04683 3.12127 -1.08500 -1.02594 1.10581 -3.10164 -3.14109 -1.06565 1.06799 3.09952 -0.04697 0.00940 -3.13709 -3.08609 0.06532 0.00549 -3.12629 3.10121 -0.04731 0.01385 -3.13467 -3.08907 0.06591 0.00008 -3.12812 3.10650 -0.04731 0.00435 3.13372 -3.09058 0.03087 0.01036 3.13181 -3.09982 0.03028 0.00742 3.13753 3.11427 -0.04449 0.00634 3.13076 -0.01422 3.13978 3.13224 0.00306 -0.01746 3.13573 3.13100 0.00101 -0.01518 -3.13656 3.11669 -0.00468 -0.01004 -3.13421 3.11829 -0.00589 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00007 0.00006 0.00007 -0.00000 0.00000 0.00009 0.00010 0.00011 0.00010 0.00011 0.00011 0.00011 0.00011 -0.00007 -0.00007 -0.00007 0.00016 0.00016 0.00016 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 0.00001 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0.00000 0.00000 -0.00005 -0.00004 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00003 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00009 0.00011 0.00027 0.00027 0.00004 0.00003 0.00004 0.00013 0.00014 0.00012 -0.00004 -0.00003 -0.00004 -0.00005 -0.00005 -0.00005 0.00001 0.00000 0.00001 0.00011 0.00010 0.00010 -0.00014 -0.00014 0.00009 0.00011 0.00017 0.00017 0.00018 0.00009 0.00009 0.00009 -0.00006 -0.00006 -0.00006 0.00014 0.00014 0.00014 0.00003 0.00003 -0.00000 -0.00000 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 3.39325 3.39330 3.66702 3.67553 3.08821 3.01802 3.02341 3.06988 3.02612 3.02454 2.64554 2.65206 2.76297 2.75231 2.75251 2.75285 2.64555 2.64055 2.64548 2.64151 2.62768 2.62500 2.62903 2.62021 2.62680 2.04675 2.62772 2.04667 2.63445 2.04736 2.63369 2.04765 2.04642 2.04631 2.04630 2.04612 2.05484 2.05965 2.06032 2.06178 2.05496 2.06102 2.06182 2.06113 2.05517 2.05519 2.06140 2.06119 1.79009 2.01585 1.96896 2.07708 1.85334 1.73392 1.78203 2.02495 2.05189 2.04926 1.75712 1.75812 1.77275 2.15283 2.14740 2.12708 2.12529 2.12054 2.12448 2.11934 2.06972 2.09301 2.12341 2.06518 2.09337 2.05284 2.10710 2.12257 2.09711 2.06072 2.12486 2.09540 2.10039 2.08738 2.09674 2.10094 2.08548 2.09828 2.10090 2.08397 2.09608 2.10132 2.08571 2.08076 2.08776 2.11460 2.07717 2.09519 2.11076 2.07621 2.10013 2.10667 2.07802 2.09048 2.11455 1.84003 1.91424 1.92021 1.92908 1.92488 1.93329 1.92079 1.84263 1.91786 1.92266 1.93197 1.92604 1.92075 1.91959 1.84191 1.93102 1.92409 1.92462 1.84053 1.92167 1.92061 1.92413 1.92346 1.93150 0.82794 -2.36443 0.76676 -2.42822 -0.74782 1.44881 -2.99118 3.06651 0.84162 -0.96660 -1.02909 1.17294 3.07397 -0.67446 -2.90897 1.55746 -0.84417 1.37261 -3.10560 -0.85658 -3.07251 1.40651 2.03951 -1.14115 -1.28733 1.88738 -3.01396 1.19204 -0.93867 1.04692 3.12136 -1.08491 -1.02599 1.10576 -3.10170 -3.14095 -1.06551 1.06813 3.09955 -0.04695 0.00940 -3.13709 -3.08612 0.06529 0.00548 -3.12629 3.10120 -0.04731 0.01384 -3.13467 -3.08906 0.06591 0.00010 -3.12812 3.10650 -0.04731 0.00433 3.13372 -3.09059 0.03088 0.01036 3.13183 -3.09979 0.03029 0.00744 3.13751 3.11424 -0.04451 0.00632 3.13075 -0.01421 3.13979 3.13224 0.00306 -0.01746 3.13576 3.13099 0.00102 -0.01518 -3.13657 3.11669 -0.00470 -0.01004 -3.13423 3.11829 -0.00589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001676 0.000402 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.620314e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 4 5 6 8 9 7 10 11 14 15 24 25 26 27 16 18 17 19 20 22 21 23 20 28 21 29 22 30 23 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.7956 1.7956 1.9405 1.945 1.6342 1.5971 1.5999 1.6245 1.6014 1.6005 1.4 1.4034 1.4621 1.4565 1.4566 1.4567 1.4 1.3973 1.3999 1.3978 1.3905 1.3891 1.3912 1.3866 1.39 1.0831 1.3905 1.0831 1.3941 1.0834 1.3937 1.0836 1.0829 1.0829 1.0829 1.0828 1.0874 1.0899 1.0903 1.091 1.0874 1.0906 1.0911 1.0907 1.0875 1.0876 1.0908 1.0907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 12 2 2 2 6 6 8 3 3 3 7 7 10 4 5 4 4 5 5 1 1 16 1 1 17 6 6 20 7 7 21 12 12 20 13 13 21 12 12 22 13 13 23 14 14 16 15 15 17 14 14 18 15 15 19 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 6 8 9 8 9 9 7 10 11 10 11 11 14 15 24 25 26 27 16 18 18 17 19 19 20 22 22 21 23 23 20 28 28 21 29 29 22 30 30 23 31 31 16 32 32 17 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 102.5674 115.4997 112.8127 119.0084 106.1895 99.3449 102.1028 116.0208 117.5648 117.4143 100.6758 100.7324 101.5709 123.351 123.0352 121.8735 121.7699 121.4983 121.7241 121.4302 118.5859 119.92 121.6658 118.3234 119.9402 117.6183 120.7285 121.614 120.1553 118.0717 121.7449 120.058 120.3438 119.5977 120.1347 120.3756 119.4885 120.2228 120.3727 119.4021 120.0968 120.3965 119.5022 119.2188 119.6198 121.1575 119.0135 120.0457 120.9375 118.9578 120.329 120.703 119.0617 119.776 121.1549 105.4257 109.6779 110.0192 110.5286 110.2878 110.7697 110.0534 105.5751 109.8847 110.1602 110.694 110.3538 110.0511 109.9843 105.5332 110.6391 110.2425 110.273 105.4546 110.1034 110.0431 110.2446 110.2063 110.667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 13 13 12 12 2 8 9 2 6 9 2 6 8 3 10 11 3 7 11 3 7 10 4 4 5 5 4 4 4 4 4 4 5 5 5 5 5 5 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 6 6 22 22 6 6 20 20 7 7 23 23 7 7 21 21 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 13 13 6 6 6 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 14 14 15 15 24 24 24 25 25 25 26 26 26 27 27 27 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 18 17 19 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 20 22 21 23 36 37 38 39 40 41 42 43 44 45 46 47 20 28 20 28 22 30 22 30 21 29 21 29 23 31 23 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 14 32 14 32 15 33 15 33 14 34 14 34 15 35 15 47.4326 -135.4785 43.9168 -139.142 -42.8492 83.0089 -171.3841 175.6903 48.2134 -55.3889 -58.9603 67.206 176.1277 -38.641 -166.6692 89.2389 -48.368 78.6448 -177.9386 -49.0843 -176.0474 80.5809 116.8634 -65.3751 -73.764 108.1325 -172.6973 68.289 -53.7923 59.9787 178.8355 -62.1661 -58.7819 63.3583 -177.7111 -179.971 -61.0571 61.1916 177.5895 -2.6913 0.5389 -179.742 -176.8197 3.7425 0.3144 -179.1234 177.6862 -2.7106 0.7936 -179.6033 -176.9908 3.7762 0.0048 -179.2281 177.9895 -2.7107 0.249 179.5488 -177.0775 1.7687 0.5934 179.4396 -177.6068 1.7348 0.4253 179.767 178.4347 -2.5492 0.363 179.3792 -0.8149 179.8964 179.4639 0.1751 -1.0001 179.6643 179.3932 0.0576 -0.8699 -179.7116 178.5733 -0.2684 -0.5751 -179.5773 178.6647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0531219331 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 446.3101219999998 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5.825494 11.310515 5.039096 1.089383 13.898023 13.091572 7.072931 9.378070 7.845183 10.626999 4.831754 10.913474 5.911564 12.023310 5.949305 4.796304 5.414676 0.000000 9.716504 4.454078 10.569331 3.513321 12.147349 4.041804 12.413338 4.485110 2.030483 13.533514 12.564007 7.980461 10.188473 5.319536 11.524507 7.133628 10.058989 7.655197 11.008581 5.763786 10.748407 6.394755 11.654690 4.841450 1.086247 13.784856 12.587936 7.670985 9.595595 8.521594 11.285697 5.237431 10.850721 6.431307 12.389239 5.808401 4.273464 5.146672 1.775010 0.000000 8.157484 3.716740 9.160406 2.926062 10.724649 2.934262 10.899530 4.308366 2.092360 12.093088 11.267358 6.470155 8.596692 3.990555 9.972485 5.504550 8.575589 6.348770 9.341855 4.166029 9.283662 5.229179 10.008262 4.842102 1.089698 12.281086 11.428700 5.961140 8.218258 7.307719 9.575354 3.540877 9.494846 5.524818 10.710207 5.894144 4.619398 4.864858 1.780455 1.773686 0.000000 7.930169 13.118373 3.638779 12.612412 2.903960 11.044091 2.980795 13.375223 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2.877923 5.703745 9.103233 5.351961 9.114606 4.563583 8.170957 5.172975 6.762032 10.540762 9.084379 2.158055 4.269803 3.378489 6.819424 3.406134 4.513966 1.083418 5.514772 3.876505 5.883057 2.144831 6.684862 5.442529 7.608916 11.251007 9.980050 4.305265 3.897512 0.000000 2.872776 9.091180 5.547335 9.348187 5.668469 8.218563 4.535665 9.981281 10.556333 6.693097 6.613377 4.305084 2.158901 6.879267 3.377557 4.581087 3.406982 5.536900 1.083570 5.955032 3.879183 6.723359 2.145657 10.488249 10.691600 6.758276 7.861521 3.980451 4.306361 5.749573 0.000000 4.952588 4.154517 6.806254 3.814276 7.694215 2.592532 7.643611 5.057172 4.480688 9.287342 7.676839 3.406389 5.145402 2.143524 6.594772 2.159303 5.008809 3.875941 6.045472 1.082919 5.793968 3.399399 6.723897 5.635091 4.300680 10.037751 7.995298 2.485328 4.643724 4.959189 6.464080 0.000000 4.953910 9.804170 4.221034 9.087553 3.277626 7.494804 2.653001 9.635462 9.769239 4.584184 2.820563 5.115334 3.405917 6.530474 2.148638 5.006429 2.157404 5.970323 3.878487 5.769413 1.082859 6.639250 3.401556 9.508746 9.789028 5.693333 3.922744 4.688020 2.480405 6.374759 4.961890 6.063532 0.000000 4.910320 4.086038 9.969294 3.180446 10.202362 2.665016 9.577702 2.764214 4.495108 11.739221 9.953343 3.405484 6.037168 2.149714 8.310174 3.880160 5.962128 2.158160 7.340326 3.404463 7.205289 1.082858 8.388284 2.998392 5.550916 12.589810 10.549336 4.963221 5.129421 2.478914 7.672563 4.286196 7.457654 0.000000 4.911493 10.879567 3.955202 10.919452 3.706609 9.589467 2.602303 11.660480 11.913649 4.396355 4.945814 6.064846 3.407402 8.359082 2.141506 6.034466 3.877999 7.341717 2.162433 7.281232 3.400321 8.405754 1.082762 12.006315 11.852767 4.311064 6.247198 5.235766 4.960993 7.645887 2.487524 7.563881 4.283532 9.390081 0.000000 8.146265 4.968977 12.667052 3.534206 12.896463 3.998713 12.425885 2.041054 4.001294 14.439195 12.397969 6.622221 9.193337 4.613556 11.255957 6.872578 8.919725 5.396454 10.528121 5.995057 10.035299 4.216861 11.495903 1.087375 5.417434 15.422351 12.755082 7.926303 7.965419 5.532354 10.908766 6.521099 10.067250 3.246284 12.523954 0.000000 8.748834 4.759665 12.329421 3.000800 12.701770 3.504356 12.455601 2.097353 2.737854 14.262584 12.133135 7.055142 9.571461 4.571938 11.378656 6.953191 9.172282 6.054571 10.876321 5.820912 10.152440 4.707816 11.724105 1.089920 4.037994 15.290409 12.296868 7.916184 8.230647 6.468832 11.329832 6.060926 10.086245 4.017183 12.742292 1.789277 0.000000 7.137153 4.664139 11.021346 2.902185 11.250400 2.664733 10.879672 2.101877 3.339176 12.796465 10.705031 5.502311 7.930267 3.310418 9.772500 5.564685 7.506733 4.457840 9.271547 4.613941 8.525673 3.193265 10.122375 1.090277 4.541685 13.818364 11.006362 6.573286 6.537484 4.840892 9.762650 5.083452 8.488339 2.509194 11.161585 1.786960 1.794271 0.000000 8.920784 3.262446 10.742922 2.941135 11.816892 3.578647 11.975918 4.301601 2.097958 13.382704 11.627743 7.214638 9.484794 4.699472 11.001188 6.320784 9.344314 7.001146 10.412785 4.997003 10.137974 5.827926 11.144710 5.081086 1.091049 14.164634 11.601038 6.811825 8.794848 7.909349 10.705872 4.433899 10.250092 5.977464 11.946230 6.047719 4.823897 5.312795 0.000000 9.789102 4.582080 11.323200 3.536783 12.234980 3.985556 12.463738 4.501319 2.038213 13.783959 11.815225 8.015608 10.235112 5.319642 11.569754 7.181290 9.867752 7.666751 11.267702 5.793288 10.575415 6.382625 11.906098 4.781964 1.087441 14.705946 11.647292 7.739983 9.191784 8.527091 11.697437 5.267914 10.510804 6.370979 12.771523 5.775982 4.189939 5.002145 1.786261 0.000000 8.207549 4.003214 9.585448 2.954172 10.500896 2.754759 10.707786 4.261029 2.095557 12.061745 10.150756 6.466322 8.534506 3.911991 9.808477 5.518233 8.170427 6.308568 9.530601 4.144124 8.852626 5.149543 10.135378 4.639983 1.090647 12.958672 10.064213 6.010955 7.557520 7.261672 9.984494 3.528466 8.830644 5.391388 10.991907 5.715429 4.395985 4.528120 1.794686 1.788036 0.000000 8.219304 13.697966 3.768044 13.548084 2.928945 12.088842 2.930045 14.393218 14.283283 2.098038 4.283967 9.120496 6.519765 11.033320 4.021245 8.848324 6.415074 10.372239 5.530839 9.878728 5.288809 11.276019 4.167226 14.584902 13.998580 1.091071 5.260577 7.978785 7.385103 10.752303 5.978719 9.917903 5.564587 12.258879 3.494491 15.197906 15.181959 13.656598 14.159692 14.784712 13.013406 0.000000 9.065020 13.790691 3.156424 13.642642 2.960972 12.196620 3.800807 14.634983 14.217736 2.096929 4.272795 9.701894 7.366245 11.279528 4.890688 9.177403 7.165809 10.989779 6.472680 10.039050 6.009910 11.730779 5.164777 14.853748 13.755292 1.090704 4.799280 8.235591 8.067966 11.518589 6.943122 9.883208 6.154104 12.745796 4.595797 15.567617 15.349258 13.948730 13.880941 14.477683 12.741603 1.794157 0.000000 9.791730 15.010663 4.512683 14.735794 3.535661 13.226570 4.057930 15.603809 15.336231 2.037833 4.495673 10.559417 8.038540 12.269045 5.367712 10.205746 7.724792 11.772756 7.176562 11.120543 6.459731 12.587233 5.789187 15.701685 14.966527 1.087549 5.098191 9.350939 8.600045 12.185827 7.707919 11.070884 6.473354 13.551310 5.230799 16.352441 16.222994 14.739875 15.180252 15.671755 13.936883 1.787263 1.787292 0.000000 8.777681 12.246286 4.503818 11.304169 3.536216 9.695641 4.492576 12.040254 11.475808 4.096175 2.036971 8.599505 7.205687 9.173316 5.173226 8.047888 6.036854 9.398634 7.397001 8.353781 4.877341 9.678830 6.489706 11.735289 11.108741 5.517051 1.087561 7.606965 6.197155 9.975369 8.415555 8.186657 3.992178 10.437906 6.944352 12.462252 11.995374 10.716497 11.655720 11.549407 10.034087 6.117727 5.803876 5.918185 0.000000 9.399399 13.110472 3.813779 12.374092 2.949479 10.793808 4.315504 13.241869 12.587635 2.988503 2.098677 9.411862 7.707909 10.201416 5.316409 8.782639 6.757377 10.387236 7.580232 9.209081 5.476922 10.766050 6.469035 13.080977 12.106536 4.246391 1.090847 8.149291 7.162545 10.993463 8.496341 8.964209 4.840318 11.619008 6.653087 13.842676 13.365878 12.091551 12.531701 12.590949 11.019589 5.060612 4.396694 4.546796 1.787111 0.000000 8.347045 11.425148 3.141521 10.686515 2.949474 9.132192 4.268847 11.621828 10.854437 3.806149 2.097843 8.103922 6.789158 8.618100 4.843857 7.328528 5.815724 9.056349 6.854107 7.612169 4.734494 9.302594 5.972202 11.514549 10.332036 5.032172 1.090735 6.727590 6.106938 9.766820 7.782358 7.283107 4.126327 10.165043 6.349500 12.329007 11.767120 10.563027 10.744911 10.822636 9.244263 5.662279 5.002048 5.641836 1.786603 1.794300 0.000000 C16H20O6P2S3 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 0 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0601,3.2902,-.1242;5.9989,.0928,-1.924;-4.6663,-1.6044,-1.5769;5.792,-.763,-.1947;-5.4944,-1.0127,.0806;4.2528,-.927,.3294;-5.1798,.517,.528;6.5804,-.0054,.9694;6.2911,-2.2719,-.0111;-7.0941,-1.0201,.1536;-5.1082,-1.8002,1.4194;1.294,1.9946,.0288;-1.4804,2.3867,.0632;3.2899,.0831,.2174;-3.9219,1.118,.3667;1.1799,.7908,-.6768;-1.6433,1.4088,1.0516;2.4168,2.2315,.826;-2.5532,2.726,-.7661;2.1769,-.1725,-.576;-2.8656,.7624,1.1993;3.4277,1.2757,.9162;-3.7847,2.0923,-.6103;6.4859,-.4262,2.3664;5.7605,-3.3592,-.8219;-7.9069,-.4377,-.9055;-5.1433,-3.2548,1.4897;.3145,.6018,-1.3;-.8186,1.145,1.7022;2.506,3.1544,1.3864;-2.4319,3.4729,-1.5417;2.1061,-1.1104,-1.1126;-3.0044,.0003,1.9559;4.2991,1.4492,1.5352;-4.6252,2.3369,-1.2475;7.0094,.3387,2.9349;6.9706,-1.3943,2.4917;5.4404,-.4749,2.6716;5.9578,-3.1691,-1.878;6.29,-4.2515,-.4964;4.69,-3.467,-.6432;-7.6597,.6177,-1.0293;-7.7496,-.9814,-1.8378;-8.9373,-.5466,-.575;-4.8379,-3.5034,2.5034;-6.1557,-3.6149,1.3014;-4.4431,-3.6808,.77; 0.2637457 0.0453078 0.0418322 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= 738 736 736 736 738 MxSgAt= 47 MxSgA2= 47. 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= 754 RedAO= T EigKep= 1.24D-06 NBF= 754 NBsUse= 752 1.00D-06 EigRej= 8.44D-07 NBFU= 752 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= 742 742 742 742 742 MxSgAt= 47 MxSgA2= 47. 1 -1.74741629e+00 -2.31222262e+00 5.06979636e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 15 15 8 8 8 8 8 8 6 6 6 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 -0.001882380 -0.012646876 -0.001945845 -0.006731160 -0.011309975 -0.009710917 -0.011713389 0.008253561 -0.006133362 0.001532656 0.002766407 0.002972710 0.003501422 -0.005022098 0.002615204 -0.004227188 0.010726448 0.002016028 0.010972454 0.002001662 -0.000834575 -0.003323495 -0.005305772 -0.000159000 -0.001805713 0.001936892 0.007102734 0.004739627 0.001166927 0.005619862 0.000122847 -0.005922302 0.002456632 -0.002185819 0.000903282 0.000526223 0.002149428 0.000391957 -0.000242689 0.007872928 -0.006599319 -0.001820623 -0.008398290 -0.005974108 -0.000270528 0.002359915 0.001846246 -0.004249309 -0.002249386 0.001628645 0.004451668 -0.001166075 -0.003349487 0.003450306 0.000371474 -0.002285081 -0.004510674 0.000324023 0.004095475 -0.002843430 0.000703299 0.001852012 0.004871942 -0.002386232 -0.001014733 0.004998364 0.003119260 -0.001121529 -0.004028829 0.003756968 0.005791216 0.011306639 -0.000975007 0.007934325 -0.010555717 0.003958801 0.000292376 -0.012722076 0.001910441 0.010739226 0.006934198 0.000833961 -0.000091840 -0.000436656 -0.000850840 -0.000035730 0.000368197 0.000274508 -0.000815938 0.000586720 -0.000320765 -0.000599494 -0.000740066 -0.001262482 0.001068590 0.000330140 0.001327108 0.000963426 -0.000289881 -0.001344332 0.001638827 0.000045671 0.001257924 0.000998367 0.000222080 -0.001127986 -0.001780163 0.000814846 -0.001456231 0.001326086 -0.001970131 0.001967554 -0.000990907 -0.002500971 -0.001292733 -0.001266809 0.000135902 -0.000488472 0.001096878 0.001522125 0.002399130 -0.000927459 0.000748009 -0.001079942 -0.001950967 0.001052744 -0.000713111 0.001548456 0.000636653 0.001564020 0.000143883 0.001077320 0.000158545 -0.001445695 0.001203232 0.001557425 -0.000370659 -0.001703794 -0.001754689 -0.000284226 -0.000397075 0.012722076 0.004137708 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2950.97863806480 -2950.97863873967 -0.000000674870 -2950.97863873801 0.000000001659 -2950.97863875203 -0.000000014020 -2950.97863875265 -0.000000000618 -2950.97863875267 -0.000000000021 -2950.97863875250 0.000000000168 -2950.97863875310 -0.000000000599 -2950.97863875 8 2.943884974983e+03 -1.348483650407e+04 4.334572525485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245485713 LenY= 4244874971 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) PT235917.600S 2024-01-15T17:45:03.000 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 40 41 42 43 44 45 46 47 S S S P P O O O O O O C C C 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 -0.154575 -0.233458 -0.187914 0.196978 0.089875 -0.165836 -0.092715 -0.106979 -0.226555 -0.171872 -0.193901 0.739840 0.901080 -0.359179 -0.802416 -0.261923 -0.372118 -0.287106 -0.527964 -0.720043 0.171332 0.356977 0.052658 -0.410597 -0.303470 -0.366230 -0.350425 0.182379 0.183071 0.177015 0.179279 0.172407 0.188712 0.190565 0.174503 0.189092 0.193314 0.198585 0.198677 0.189347 0.194097 0.197968 0.199060 0.189784 0.190895 0.199175 0.198611 -0.00000 -88.86232 -88.81866 -88.81790 -77.21518 -77.21479 -19.17979 -19.17834 -19.17053 -19.17007 -19.16991 -19.16985 -10.25228 -10.25168 -10.22672 -10.22647 -10.22624 -10.22585 -10.21789 -10.21724 -10.19057 -10.19026 -10.19009 -10.19008 -10.18825 -10.18794 -10.18747 -10.18735 -7.94836 -7.90666 -7.90590 -6.69531 -6.69503 -5.91239 -5.90842 -5.90224 -5.87122 -5.87034 -5.86324 -5.86308 -5.86250 -5.86245 -4.85795 -4.85743 -4.85731 -4.85694 -4.85534 -4.85529 -1.11481 -1.11459 -1.06362 -1.06288 -1.05062 -1.05025 -0.88501 -0.87389 -0.81133 -0.78084 -0.76883 -0.76762 -0.76657 -0.75038 -0.71587 -0.71313 -0.70570 -0.70375 -0.70053 -0.64560 -0.63419 -0.63092 -0.61811 -0.58264 -0.57787 -0.55030 -0.54969 -0.53121 -0.53070 -0.51256 -0.49488 -0.49303 -0.49214 -0.48769 -0.47436 -0.47099 -0.46943 -0.46528 -0.46303 -0.46251 -0.45893 -0.45241 -0.45005 -0.44606 -0.43906 -0.43749 -0.43203 -0.41237 -0.40417 -0.39626 -0.38934 -0.38069 -0.37933 -0.37028 -0.36586 -0.36531 -0.35630 -0.35267 -0.34994 -0.34605 -0.33832 -0.33672 -0.33511 -0.32946 -0.32605 -0.29538 -0.27680 -0.27186 -0.26795 -0.26017 -0.25943 -0.25875 -0.25738 -0.22094 -0.03953 -0.03655 -0.03020 -0.02235 -0.00415 -0.00154 0.01023 0.01352 0.01461 0.01664 0.01773 0.02042 0.02536 0.02702 0.03014 0.03208 0.03283 0.03543 0.03894 0.04159 0.04283 0.04556 0.04617 0.04885 0.05238 0.05571 0.05833 0.06075 0.06108 0.06940 0.07088 0.07289 0.07457 0.07658 0.07791 0.07985 0.08454 0.08740 0.08871 0.09190 0.09377 0.09598 0.09658 0.09940 0.10118 0.10421 0.10803 0.11018 0.11322 0.11413 0.11718 0.11807 0.12028 0.12503 0.12680 0.12753 0.13003 0.13126 0.13382 0.13491 0.13898 0.14165 0.14645 0.15017 0.15048 0.15529 0.15659 0.15753 0.16118 0.16408 0.16671 0.16697 0.16996 0.17413 0.17641 0.17864 0.18048 0.18470 0.18830 0.19054 0.19107 0.19502 0.19662 0.19924 0.20159 0.20537 0.20712 0.20896 0.21086 0.21163 0.21670 0.21835 0.22067 0.22298 0.22491 0.22701 0.22894 0.23105 0.23285 0.23347 0.23737 0.23890 0.24063 0.24340 0.24841 0.24974 0.25202 0.25380 0.25590 0.25865 0.26161 0.26292 0.27054 0.27170 0.27322 0.27685 0.27963 0.28317 0.28509 0.28654 0.29080 0.29101 0.29581 0.29922 0.30281 0.30437 0.30630 0.30896 0.30948 0.31390 0.31606 0.31738 0.32090 0.32349 0.32532 0.33065 0.33265 0.33577 0.33828 0.34111 0.34366 0.34446 0.34695 0.35113 0.35338 0.35702 0.36166 0.36500 0.36855 0.37275 0.37557 0.37924 0.38187 0.38408 0.38825 0.39142 0.39400 0.40067 0.40303 0.40503 0.40829 0.41338 0.41671 0.42367 0.43541 0.44246 0.44424 0.44959 0.45450 0.45462 0.46446 0.46980 0.47587 0.48072 0.49110 0.49956 0.50342 0.51423 0.51929 0.52329 0.52675 0.53016 0.53940 0.54247 0.54984 0.55373 0.55480 0.55635 0.56207 0.56623 0.57064 0.57763 0.58510 0.59052 0.59683 0.60173 0.60500 0.60702 0.60950 0.61466 0.62149 0.62912 0.62945 0.64306 0.64512 0.64959 0.65160 0.66255 0.66313 0.66588 0.67005 0.67177 0.67266 0.67627 0.68156 0.68477 0.68651 0.69323 0.69714 0.70194 0.70729 0.71242 0.71678 0.72391 0.72502 0.73022 0.73695 0.73970 0.74278 0.74747 0.75006 0.75997 0.76703 0.77316 0.78158 0.78757 0.79229 0.79472 0.81157 0.82319 0.82924 0.83275 0.84145 0.84316 0.84699 0.85124 0.85484 0.86013 0.86123 0.86334 0.86822 0.87226 0.87380 0.88108 0.88788 0.89066 0.89524 0.90918 0.91248 0.91758 0.92161 0.92429 0.92917 0.94209 0.94487 0.94607 0.96019 0.96463 0.97152 0.97481 0.97566 0.98165 0.98813 0.99042 0.99880 1.00585 1.01444 1.01564 1.02743 1.03012 1.03416 1.03452 1.04693 1.04971 1.05760 1.06035 1.06554 1.07125 1.08088 1.08226 1.08994 1.09776 1.10498 1.11318 1.11932 1.12544 1.12828 1.13535 1.14791 1.15387 1.16265 1.16872 1.18195 1.19129 1.19331 1.20414 1.22183 1.23661 1.24101 1.25176 1.25495 1.25700 1.26506 1.27063 1.27878 1.29340 1.30792 1.31351 1.31989 1.33149 1.33822 1.36661 1.36861 1.37968 1.39871 1.42100 1.43223 1.44322 1.45000 1.45594 1.46287 1.47750 1.48654 1.50142 1.50733 1.51263 1.52407 1.52747 1.53676 1.54239 1.54624 1.54861 1.55562 1.56065 1.56346 1.56659 1.57322 1.57417 1.58062 1.58536 1.58816 1.59090 1.59817 1.60544 1.61426 1.62450 1.62920 1.63819 1.64337 1.65567 1.66014 1.66342 1.67345 1.68021 1.68443 1.69085 1.69584 1.69646 1.69713 1.70322 1.70405 1.71437 1.72952 1.73446 1.74093 1.74965 1.75360 1.75697 1.76749 1.77995 1.78175 1.78673 1.79172 1.80450 1.80885 1.81092 1.81919 1.83141 1.85506 1.85932 1.87666 1.88181 1.88665 1.90629 1.91131 1.91325 1.91495 1.92127 1.92739 1.93249 1.93772 1.94863 1.95256 1.95590 1.96474 1.96843 1.97613 1.99219 1.99776 2.00583 2.00803 2.01888 2.01939 2.03465 2.04856 2.05401 2.06402 2.07532 2.08790 2.09461 2.10894 2.11444 2.12833 2.14116 2.14500 2.15038 2.16122 2.17157 2.17788 2.17986 2.18474 2.20897 2.23223 2.23688 2.25412 2.26409 2.32123 2.32568 2.35106 2.37430 2.40494 2.41111 2.42220 2.43437 2.43666 2.44042 2.44692 2.45455 2.48347 2.49405 2.49761 2.50183 2.50245 2.51268 2.51661 2.52150 2.54795 2.54953 2.57162 2.57218 2.61679 2.62285 2.63159 2.63305 2.63885 2.64460 2.64978 2.66202 2.67628 2.68186 2.69068 2.69673 2.70493 2.70996 2.72853 2.73610 2.74179 2.75097 2.76503 2.76844 2.77065 2.77758 2.78690 2.78826 2.79164 2.80680 2.81446 2.81691 2.83558 2.84242 2.85431 2.87112 2.87939 2.88783 2.89813 2.90264 2.91991 2.92563 2.94043 2.94398 2.94657 2.95231 2.95824 2.96530 2.97391 2.98641 2.99660 3.00582 3.02408 3.03318 3.03414 3.05036 3.06300 3.07213 3.08235 3.08696 3.09079 3.10186 3.10783 3.11872 3.16083 3.17761 3.20059 3.21679 3.22734 3.25159 3.28453 3.29387 3.34518 3.35911 3.40405 3.41188 3.41383 3.41916 3.43759 3.44419 3.50208 3.51088 3.60370 3.62083 3.63379 3.63646 3.78254 3.78668 3.78684 3.79308 3.80358 3.80597 3.80977 3.81111 3.81246 3.81865 3.96758 3.98198 3.99072 3.99714 4.00758 4.01109 4.13205 4.13939 4.14448 4.14673 4.16265 4.16941 4.83530 4.83724 5.00704 5.00895 5.02564 5.02713 5.04341 5.04551 5.08788 5.09233 5.09510 5.09725 5.16470 5.21981 5.42872 5.43226 5.46202 5.48005 5.62925 5.64360 7.22499 7.23745 7.97174 7.98123 8.02386 13.94122 13.95474 13.96122 13.97235 14.00390 14.02612 17.35871 17.37216 17.37802 17.38553 17.40350 17.48536 17.48782 17.55952 17.58485 23.55716 23.58340 23.90333 23.90555 23.90960 23.91568 23.91928 23.92321 23.95668 23.95862 24.03952 24.04084 24.09192 24.09621 24.17845 24.17938 49.87544 49.87885 49.88228 49.88730 49.91585 49.92827 163.33928 163.35196 189.16929 189.17976 189.20371 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 40 41 42 43 44 45 46 47 S S S P P O O O O O O C C C 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 -0.253044 -0.200743 -0.185254 0.125355 0.125022 -0.204367 -0.129102 -0.127735 -0.246501 -0.169356 -0.212567 0.675620 0.711645 -0.276221 -0.774487 -0.134746 -0.464677 -0.334066 -0.246259 -0.528616 0.248960 0.141977 -0.005076 -0.402532 -0.267097 -0.357541 -0.367063 0.192383 0.191544 0.182232 0.182903 0.176398 0.187102 0.194371 0.180192 0.193244 0.195783 0.203421 0.198540 0.191531 0.198374 0.199359 0.200665 0.192283 0.193854 0.201034 0.203255 -0.00000 -1.56829428e+00 -1.88900018e+00 2.16156111e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9862 -4.8014 5.4941 8.3144 -186.5362 -179.2063 -192.3086 -16.1047 33.4708 -4.6391 -0.5192 6.8108 -6.2916 -16.1047 33.4708 -4.6391 -497.4333 -139.0702 61.4208 16.4782 -133.6215 136.2107 30.7604 -18.5182 13.3722 86.6423 -25106.3905 -3668.2978 -1509.9823 -504.7293 1827.0532 -127.3308 -85.6142 193.3692 -53.9226 -4435.0729 -4505.6006 -864.1134 -107.3995 -125.5407 -23.6336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Optimization Temephos CONF243 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 40 41 42 43 44 45 46 47 32 32 32 31 31 16 16 16 16 16 16 12 12 12 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 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 1 1 0 0 0 0 0 0 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 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/water/CONF243/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 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 4 5 6 8 9 7 10 11 14 15 24 25 26 27 16 18 17 19 20 22 21 23 20 28 21 29 22 30 23 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.7956 1.7956 1.9405 1.945 1.6342 1.5971 1.5999 1.6245 1.6014 1.6005 1.4 1.4034 1.4621 1.4565 1.4566 1.4567 1.4 1.3973 1.3999 1.3978 1.3905 1.3891 1.3912 1.3866 1.39 1.0831 1.3905 1.0831 1.3941 1.0834 1.3937 1.0836 1.0829 1.0829 1.0829 1.0828 1.0874 1.0899 1.0903 1.091 1.0874 1.0906 1.0911 1.0907 1.0875 1.0876 1.0908 1.0907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 12 2 2 2 6 6 8 3 3 3 7 7 10 4 5 4 4 5 5 1 1 16 1 1 17 6 6 20 7 7 21 12 12 20 13 13 21 12 12 22 13 13 23 14 14 16 15 15 17 14 14 18 15 15 19 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 6 8 9 8 9 9 7 10 11 10 11 11 14 15 24 25 26 27 16 18 18 17 19 19 20 22 22 21 23 23 20 28 28 21 29 29 22 30 30 23 31 31 16 32 32 17 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 102.5674 115.4997 112.8127 119.0084 106.1895 99.3449 102.1028 116.0208 117.5648 117.4143 100.6758 100.7324 101.5709 123.351 123.0352 121.8735 121.7699 121.4983 121.7241 121.4302 118.5859 119.92 121.6658 118.3234 119.9402 117.6183 120.7285 121.614 120.1553 118.0717 121.7449 120.058 120.3438 119.5977 120.1347 120.3756 119.4885 120.2228 120.3727 119.4021 120.0968 120.3965 119.5022 119.2188 119.6198 121.1575 119.0135 120.0457 120.9375 118.9578 120.329 120.703 119.0617 119.776 121.1549 105.4257 109.6779 110.0192 110.5286 110.2878 110.7697 110.0534 105.5751 109.8847 110.1602 110.694 110.3538 110.0511 109.9843 105.5332 110.6391 110.2425 110.273 105.4546 110.1034 110.0431 110.2446 110.2063 110.667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 13 13 12 12 2 8 9 2 6 9 2 6 8 3 10 11 3 7 11 3 7 10 4 4 5 5 4 4 4 4 4 4 5 5 5 5 5 5 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 6 6 22 22 6 6 20 20 7 7 23 23 7 7 21 21 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 31 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 13 13 6 6 6 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 14 14 15 15 24 24 24 25 25 25 26 26 26 27 27 27 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 18 17 19 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 20 22 21 23 36 37 38 39 40 41 42 43 44 45 46 47 20 28 20 28 22 30 22 30 21 29 21 29 23 31 23 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 14 32 14 32 15 33 15 33 14 34 14 34 15 35 15 35 47.4326 -135.4785 43.9168 -139.142 -42.8492 83.0089 -171.3841 175.6903 48.2134 -55.3889 -58.9603 67.206 176.1277 -38.641 -166.6692 89.2389 -48.368 78.6448 -177.9386 -49.0843 -176.0474 80.5809 116.8634 -65.3751 -73.764 108.1325 -172.6973 68.289 -53.7923 59.9787 178.8355 -62.1661 -58.7819 63.3583 -177.7111 -179.971 -61.0571 61.1916 177.5895 -2.6913 0.5389 -179.742 -176.8197 3.7425 0.3144 -179.1234 177.6862 -2.7106 0.7936 -179.6033 -176.9908 3.7762 0.0048 -179.2281 177.9895 -2.7107 0.249 179.5488 -177.0775 1.7687 0.5934 179.4396 -177.6068 1.7348 0.4253 179.767 178.4347 -2.5492 0.363 179.3792 -0.8149 179.8964 179.4639 0.1751 -1.0001 179.6643 179.3932 0.0576 -0.8699 -179.7116 178.5733 -0.2684 -0.5751 -179.5773 178.6647 -0.3375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00115 0.00144 0.00197 0.00216 0.00226 0.00276 0.00364 0.00498 0.00578 0.00631 0.00662 0.01115 0.01572 0.01677 0.01730 0.01739 0.01809 0.01837 0.01901 0.02154 0.02171 0.02335 0.02420 0.02449 0.02532 0.02620 0.02675 0.02685 0.02851 0.02933 0.03024 0.04012 0.08271 0.08277 0.08287 0.08292 0.08293 0.08304 0.08311 0.08322 0.10740 0.10814 0.10842 0.10867 0.10990 0.11156 0.11222 0.11428 0.11817 0.11824 0.12048 0.12082 0.12485 0.12508 0.12643 0.12705 0.13031 0.13427 0.13549 0.13885 0.14863 0.15429 0.15499 0.15950 0.16121 0.16455 0.17630 0.17815 0.18032 0.18177 0.18285 0.18614 0.18674 0.18768 0.18821 0.18840 0.18886 0.18912 0.19025 0.19364 0.19674 0.19967 0.20465 0.21973 0.22496 0.23046 0.23531 0.25759 0.27115 0.27602 0.29294 0.29880 0.30383 0.30818 0.30837 0.32007 0.32489 0.32727 0.33901 0.33927 0.33930 0.34101 0.34403 0.34449 0.34451 0.34512 0.35270 0.35359 0.35452 0.35513 0.35532 0.35765 0.35840 0.35989 0.36093 0.36152 0.36176 0.36291 0.36814 0.37018 0.38370 0.38947 0.39383 0.39909 0.40384 0.41271 0.42035 0.44838 0.45084 0.46325 0.46416 0.46900 0.48424 0.51315 0.51831 Angle between quadratic step and forces= 75.03 degrees. 1 2 0.00080829 0.00000022 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D85 D86 3.39323 3.39327 3.66703 3.67553 3.08820 3.01802 3.02342 3.06990 3.02612 3.02454 2.64553 2.65207 2.76298 2.75231 2.75251 2.75285 2.64556 2.64055 2.64548 2.64153 2.62768 2.62500 2.62902 2.62021 2.62679 2.04675 2.62773 2.04667 2.63446 2.04736 2.63368 2.04765 2.04642 2.04631 2.04631 2.04612 2.05484 2.05965 2.06032 2.06178 2.05497 2.06102 2.06183 2.06113 2.05517 2.05519 2.06140 2.06119 1.79014 2.01585 1.96895 2.07709 1.85336 1.73390 1.78203 2.02495 2.05189 2.04927 1.75712 1.75811 1.77275 2.15288 2.14737 2.12709 2.12529 2.12055 2.12449 2.11936 2.06971 2.09300 2.12347 2.06513 2.09335 2.05283 2.10711 2.12257 2.09711 2.06074 2.12485 2.09541 2.10040 2.08737 2.09675 2.10095 2.08547 2.09828 2.10090 2.08396 2.09609 2.10132 2.08571 2.08076 2.08776 2.11460 2.07718 2.09519 2.11076 2.07621 2.10014 2.10666 2.07802 2.09048 2.11455 1.84003 1.91424 1.92020 1.92909 1.92489 1.93330 1.92079 1.84263 1.91785 1.92266 1.93197 1.92604 1.92075 1.91959 1.84190 1.93102 1.92409 1.92463 1.84053 1.92167 1.92061 1.92413 1.92346 1.93150 0.82786 -2.36455 0.76649 -2.42849 -0.74786 1.44878 -2.99122 3.06637 0.84148 -0.96672 -1.02905 1.17297 3.07401 -0.67441 -2.90893 1.55751 -0.84418 1.37261 -3.10561 -0.85668 -3.07261 1.40640 2.03965 -1.14101 -1.28743 1.88727 -3.01414 1.19187 -0.93885 1.04683 3.12127 -1.08500 -1.02594 1.10581 -3.10164 -3.14109 -1.06565 1.06799 3.09952 -0.04697 0.00940 -3.13709 -3.08609 0.06532 0.00549 -3.12629 3.10121 -0.04731 0.01385 -3.13467 -3.08907 0.06591 0.00008 -3.12812 3.10650 -0.04731 0.00435 3.13372 -3.09058 0.03087 0.01036 3.13181 -3.09982 0.03028 0.00742 3.13753 3.11427 -0.04449 0.00634 3.13076 -0.01422 3.13978 3.13224 0.00306 -0.01746 3.13573 3.13100 0.00101 -0.01518 -3.13656 3.11669 -0.00468 -0.01004 -3.13421 3.11829 -0.00589 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00006 0.00008 0.00002 0.00005 0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00000 -0.00001 3.39322 3.39328 3.66701 3.67553 3.08822 3.01803 3.02339 3.06985 3.02611 3.02452 2.64556 2.65205 2.76299 2.75232 2.75252 2.75286 2.64555 2.64055 2.64549 2.64150 2.62766 2.62499 2.62904 2.62020 2.62680 2.04675 2.62771 2.04667 2.63446 2.04736 2.63370 2.04765 2.04642 2.04630 2.04631 2.04612 2.05484 2.05964 2.06032 2.06178 2.05496 2.06102 2.06182 2.06113 2.05517 2.05519 2.06140 2.06118 1.79004 2.01588 1.96894 2.07708 1.85330 1.73392 1.78205 2.02492 2.05187 2.04927 1.75714 1.75814 1.77275 2.15276 2.14742 2.12704 2.12528 2.12051 2.12447 2.11932 2.06975 2.09300 2.12338 2.06522 2.09335 2.05287 2.10705 2.12258 2.09712 2.06073 2.12485 2.09541 2.10039 2.08737 2.09675 2.10094 2.08547 2.09828 2.10090 2.08397 2.09608 2.10133 2.08570 2.08075 2.08778 2.11459 2.07717 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.003410 0.000808 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.092121e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 754 A 754 1202 781 121 121 3255.4338982630 47 47 47 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 -0.0533529710 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.980831 0.000000 6.957433 10.804984 0.000000 7.020468 1.940508 10.582700 0.000000 7.029145 11.719073 1.945006 11.292478 0.000000 5.963928 3.027645 9.145653 1.634206 9.750743 0.000000 5.964270 11.452351 3.032230 11.069812 1.624520 9.544568 0.000000 7.387236 2.952859 11.641681 1.597068 12.149312 2.583918 11.780120 0.000000 8.353122 3.055565 11.088820 1.599926 11.852934 2.465664 11.817394 2.486336 0.000000 8.356906 13.303430 3.038093 12.893304 1.601356 11.348608 2.483393 13.736332 13.444588 0.000000 7.416607 11.752912 3.035014 11.067790 1.600519 9.464666 2.483769 11.834226 11.498443 2.480762 0.000000 1.795618 5.437569 7.145304 5.280749 7.424816 4.169008 6.658981 5.729889 6.570862 8.914188 7.571134 0.000000 1.795643 8.071591 5.363666 7.929301 5.260108 6.627254 4.171078 8.456945 9.061129 6.567225 5.703604 2.802090 0.000000 4.564388 3.453218 8.328743 2.673205 8.853420 1.399954 8.486505 3.376514 3.821700 10.442589 8.690231 2.770077 5.299619 0.000000 4.562414 10.233325 3.426803 9.910215 2.663531 8.426677 1.403412 10.579420 10.767525 3.831395 3.321347 5.299771 2.768195 7.287199 0.000000 2.793898 5.026512 6.381626 4.890605 6.955029 3.661432 6.478610 5.701733 5.995683 8.510436 7.116757 1.399972 3.189249 2.398491 5.217677 0.000000 2.797037 8.305987 5.012644 7.845575 4.651598 6.382894 3.684623 8.344851 8.810885 6.034641 4.736961 3.164892 1.399928 5.175882 2.397005 3.367426 0.000000 2.752777 4.996781 8.405859 4.626023 8.582995 3.686884 7.793423 4.728616 5.999261 10.073841 8.557648 1.397319 3.974188 2.397553 6.452160 2.421549 4.148779 0.000000 2.749552 9.022966 4.886163 9.063222 4.831678 7.801704 3.667876 9.690031 10.186844 5.958057 5.638351 3.995973 1.397839 6.488053 2.396297 4.205840 2.422207 5.242252 0.000000 4.083475 4.061434 7.062702 3.682746 7.745066 2.387096 7.470988 4.669781 4.653311 9.338198 7.726879 2.416931 4.509283 1.390507 6.304717 1.390040 4.443352 2.793213 5.550831 0.000000 4.086636 9.422455 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5.472203 10.994224 4.392536 0.000000 8.830708 13.953188 3.509069 13.721178 2.668938 12.232058 3.225438 14.614563 14.343932 1.456564 3.885087 9.562699 7.086372 11.265034 4.463096 9.172349 6.817100 10.802913 6.220180 10.092717 5.593372 11.607242 4.845718 14.760054 13.976399 0.000000 8.515686 12.124750 3.514964 11.341407 2.671286 9.749495 3.892648 12.176867 11.574328 3.253323 1.456746 8.433795 6.875985 9.158571 4.677001 7.813078 5.847357 9.364623 6.896907 8.206942 4.627174 9.711704 5.903121 12.000390 11.146640 4.616260 0.000000 2.945255 5.741213 5.454530 5.752162 6.185098 4.527983 5.791015 6.691874 6.755732 7.722042 6.524613 2.159870 2.874990 3.380084 4.581605 1.083093 3.164494 3.405255 3.608454 2.143010 4.047840 3.880441 4.415886 7.251641 6.751088 8.296239 7.241780 0.000000 2.951176 7.793301 5.754664 7.137137 5.398898 5.647751 4.559959 7.523738 8.072115 6.816678 5.211048 2.825765 2.160134 4.495800 3.378550 3.127176 1.083052 3.523687 3.406052 3.987376 2.142257 4.320447 3.878454 7.501074 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3.405917 6.530474 2.148638 5.006429 2.157404 5.970323 3.878487 5.769413 1.082859 6.639250 3.401556 9.508746 9.789028 5.693333 3.922744 4.688020 2.480405 6.374759 4.961890 6.063532 0.000000 4.910320 4.086038 9.969294 3.180446 10.202362 2.665016 9.577702 2.764214 4.495108 11.739221 9.953343 3.405484 6.037168 2.149714 8.310174 3.880160 5.962128 2.158160 7.340326 3.404463 7.205289 1.082858 8.388284 2.998392 5.550916 12.589810 10.549336 4.963221 5.129421 2.478914 7.672563 4.286196 7.457654 0.000000 4.911493 10.879567 3.955202 10.919452 3.706609 9.589467 2.602303 11.660480 11.913649 4.396355 4.945814 6.064846 3.407402 8.359082 2.141506 6.034466 3.877999 7.341717 2.162433 7.281232 3.400321 8.405754 1.082762 12.006315 11.852767 4.311064 6.247198 5.235766 4.960993 7.645887 2.487524 7.563881 4.283532 9.390081 0.000000 8.146265 4.968977 12.667052 3.534206 12.896463 3.998713 12.425885 2.041054 4.001294 14.439195 12.397969 6.622221 9.193337 4.613556 11.255957 6.872578 8.919725 5.396454 10.528121 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6.320784 9.344314 7.001146 10.412785 4.997003 10.137974 5.827926 11.144710 5.081086 1.091049 14.164634 11.601038 6.811825 8.794848 7.909349 10.705872 4.433899 10.250092 5.977464 11.946230 6.047719 4.823897 5.312795 0.000000 9.789102 4.582080 11.323200 3.536783 12.234980 3.985556 12.463738 4.501319 2.038213 13.783959 11.815225 8.015608 10.235112 5.319642 11.569754 7.181290 9.867752 7.666751 11.267702 5.793288 10.575415 6.382625 11.906098 4.781964 1.087441 14.705946 11.647292 7.739983 9.191784 8.527091 11.697437 5.267914 10.510804 6.370979 12.771523 5.775982 4.189939 5.002145 1.786261 0.000000 8.207549 4.003214 9.585448 2.954172 10.500896 2.754759 10.707786 4.261029 2.095557 12.061745 10.150756 6.466322 8.534506 3.911991 9.808477 5.518233 8.170427 6.308568 9.530601 4.144124 8.852626 5.149543 10.135378 4.639983 1.090647 12.958672 10.064213 6.010955 7.557520 7.261672 9.984494 3.528466 8.830644 5.391388 10.991907 5.715429 4.395985 4.528120 1.794686 1.788036 0.000000 8.219304 13.697966 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11.019589 5.060612 4.396694 4.546796 1.787111 0.000000 8.347045 11.425148 3.141521 10.686515 2.949474 9.132192 4.268847 11.621828 10.854437 3.806149 2.097843 8.103922 6.789158 8.618100 4.843857 7.328528 5.815724 9.056349 6.854107 7.612169 4.734494 9.302594 5.972202 11.514549 10.332036 5.032172 1.090735 6.727590 6.106938 9.766820 7.782358 7.283107 4.126327 10.165043 6.349500 12.329007 11.767120 10.563027 10.744911 10.822636 9.244263 5.662279 5.002048 5.641836 1.786603 1.794300 0.000000 C16H20O6P2S3 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 0 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0601,3.2902,-.1242;5.9989,.0928,-1.924;-4.6663,-1.6044,-1.5769;5.792,-.763,-.1947;-5.4944,-1.0127,.0806;4.2528,-.927,.3294;-5.1798,.517,.528;6.5804,-.0054,.9694;6.2911,-2.2719,-.0111;-7.0941,-1.0201,.1536;-5.1082,-1.8002,1.4194;1.294,1.9946,.0288;-1.4804,2.3867,.0632;3.2899,.0831,.2174;-3.9219,1.118,.3667;1.1799,.7908,-.6768;-1.6433,1.4088,1.0516;2.4168,2.2315,.826;-2.5532,2.726,-.7661;2.1769,-.1725,-.576;-2.8656,.7624,1.1993;3.4277,1.2757,.9162;-3.7847,2.0923,-.6103;6.4859,-.4262,2.3664;5.7605,-3.3592,-.8219;-7.9069,-.4377,-.9055;-5.1433,-3.2548,1.4897;.3145,.6018,-1.3;-.8186,1.145,1.7022;2.506,3.1544,1.3864;-2.4319,3.4729,-1.5417;2.1061,-1.1104,-1.1126;-3.0044,.0003,1.9559;4.2991,1.4492,1.5352;-4.6252,2.3369,-1.2475;7.0094,.3387,2.9349;6.9706,-1.3943,2.4917;5.4404,-.4749,2.6716;5.9578,-3.1691,-1.878;6.29,-4.2515,-.4964;4.69,-3.467,-.6432;-7.6597,.6177,-1.0293;-7.7496,-.9814,-1.8378;-8.9373,-.5466,-.575;-4.8379,-3.5034,2.5034;-6.1557,-3.6149,1.3014;-4.4431,-3.6808,.77; 0.2637457 0.0453078 0.0418322 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= 754 RedAO= T EigKep= 1.24D-06 NBF= 754 NBsUse= 752 1.00D-06 EigRej= 8.44D-07 NBFU= 752 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= 742 742 742 742 742 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.97863875246 -2950.97863875 1 2.943884974906e+03 -1.348483650615e+04 4.334572527640e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245485713 LenY= 4244874971 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14728 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= 640000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.64D-14 1.00D-09 XBig12= 3.74D+02 8.25D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.64D-14 1.00D-09 XBig12= 5.95D+01 1.19D+00. 141 vectors produced by pass 2 Test12= 7.64D-14 1.00D-09 XBig12= 6.11D-01 8.72D-02. 141 vectors produced by pass 3 Test12= 7.64D-14 1.00D-09 XBig12= 3.33D-03 4.11D-03. 141 vectors produced by pass 4 Test12= 7.64D-14 1.00D-09 XBig12= 2.01D-05 3.18D-04. 130 vectors produced by pass 5 Test12= 7.64D-14 1.00D-09 XBig12= 4.03D-08 9.98D-06. 51 vectors produced by pass 6 Test12= 7.64D-14 1.00D-09 XBig12= 6.55D-11 4.44D-07. 4 vectors produced by pass 7 Test12= 7.64D-14 1.00D-09 XBig12= 9.66D-14 2.70D-08. 1 vectors produced by pass 8 Test12= 7.64D-14 1.00D-09 XBig12= 1.57D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 891 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 452.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 520.446 -8.436 430.706 24.233 -12.510 405.945 514.781 -6.891 457.237 22.262 -17.720 450.326 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT158458.700S 2024-01-15T19:35:51.000 -88.86232 -88.81866 -88.81790 -77.21518 -77.21479 -19.17979 -19.17834 -19.17053 -19.17007 -19.16991 -19.16985 -10.25228 -10.25168 -10.22672 -10.22647 -10.22624 -10.22585 -10.21789 -10.21724 -10.19057 -10.19026 -10.19009 -10.19008 -10.18825 -10.18794 -10.18747 -10.18735 -7.94836 -7.90666 -7.90590 -6.69531 -6.69503 -5.91239 -5.90842 -5.90224 -5.87122 -5.87034 -5.86324 -5.86308 -5.86250 -5.86245 -4.85795 -4.85743 -4.85731 -4.85694 -4.85534 -4.85529 -1.11481 -1.11459 -1.06362 -1.06288 -1.05062 -1.05025 -0.88501 -0.87389 -0.81133 -0.78084 -0.76883 -0.76762 -0.76657 -0.75038 -0.71587 -0.71313 -0.70570 -0.70375 -0.70053 -0.64560 -0.63419 -0.63092 -0.61811 -0.58264 -0.57787 -0.55030 -0.54969 -0.53121 -0.53070 -0.51256 -0.49488 -0.49303 -0.49214 -0.48769 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5.43226 5.46202 5.48005 5.62925 5.64360 7.22499 7.23745 7.97174 7.98123 8.02386 13.94122 13.95474 13.96122 13.97235 14.00390 14.02612 17.35871 17.37216 17.37802 17.38553 17.40350 17.48536 17.48782 17.55952 17.58485 23.55716 23.58340 23.90333 23.90555 23.90960 23.91568 23.91928 23.92321 23.95668 23.95862 24.03952 24.04084 24.09192 24.09621 24.17845 24.17938 49.87544 49.87885 49.88228 49.88730 49.91585 49.92827 163.33928 163.35196 189.16929 189.17976 189.20371 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 40 41 42 43 44 45 46 47 S S S P P O O O O O O C C C 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 -0.253044 -0.200743 -0.185254 0.125355 0.125022 -0.204367 -0.129102 -0.127735 -0.246501 -0.169356 -0.212567 0.675619 0.711645 -0.276221 -0.774487 -0.134746 -0.464677 -0.334066 -0.246259 -0.528616 0.248960 0.141977 -0.005076 -0.402532 -0.267097 -0.357541 -0.367063 0.192383 0.191544 0.182232 0.182903 0.176398 0.187102 0.194371 0.180192 0.193244 0.195783 0.203421 0.198540 0.191531 0.198374 0.199359 0.200665 0.192283 0.193854 0.201034 0.203255 -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 19 20 21 22 23 24 25 26 27 S S S P P O O O O O O C C C C C C C C C C C C C C C C -0.253044 -0.200743 -0.185254 0.125355 0.125022 -0.204367 -0.129102 -0.127735 -0.246501 -0.169356 -0.212567 0.675619 0.711645 -0.276221 -0.774487 0.057637 -0.273133 -0.151834 -0.063356 -0.352218 0.436062 0.336348 0.175117 0.189916 0.321349 0.234767 0.231079 0.00000 -1.56829426e+00 -1.88900047e+00 2.16156141e+00 5.20445599e+02 -8.43621275e+00 4.30705633e+02 2.42328949e+01 -1.25098926e+01 4.05944822e+02 -3.7721 -0.0017 -0.0009 0.0018 1.4886 5.0276 12.6120 16.8401 19.2744 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2717 16.1199 19.0651 28.5261 36.9234 42.4639 43.2140 51.7073 52.6920 67.7500 79.9902 85.5058 95.9514 116.6439 120.7262 122.3116 131.9895 136.9038 143.0999 160.5260 164.8238 186.9410 193.1067 211.8372 228.9068 263.4764 275.0059 281.1130 290.1625 310.6968 322.2438 344.3504 369.6277 380.1394 395.3522 419.2625 419.8594 424.5423 431.3685 444.2989 451.6432 466.3899 487.3244 514.2666 538.9797 567.8659 585.1350 638.8425 643.6223 647.9305 655.7984 713.6433 722.2177 765.5142 773.6900 782.2546 785.1696 789.1313 797.0602 830.1861 830.7159 846.5272 851.3186 901.4747 913.1616 961.0520 962.6313 984.0602 984.8411 995.2009 1002.3137 1024.8112 1029.2239 1032.6759 1037.7024 1088.0547 1103.0850 1130.1577 1137.5786 1165.8056 1169.1713 1170.3015 1171.7719 1187.7906 1191.3426 1192.9246 1193.5156 1193.6871 1202.9363 1244.3934 1267.0021 1302.0696 1318.2461 1324.5229 1329.9959 1422.6609 1429.6887 1466.4424 1469.3234 1471.3745 1472.7376 1474.0054 1475.6311 1476.2520 1476.9576 1477.3971 1478.0841 1480.1607 1480.2409 1516.4008 1519.8166 1612.2923 1617.0186 1623.1764 1625.6603 3050.7894 3051.8369 3051.9328 3057.2602 3135.1502 3136.1573 3136.3512 3144.7396 3163.8961 3164.0037 3164.9745 3167.6114 3185.8786 3187.6766 3189.9575 3190.4722 3204.2993 3205.3958 3206.3308 3209.1700 7.0279 5.5860 6.2564 4.8221 4.8737 4.4067 9.5590 3.5274 2.9636 3.3747 2.2920 2.3601 1.4026 1.3804 3.0502 2.4025 1.3479 2.2831 3.0676 3.3254 3.1745 4.6467 4.3719 7.1885 7.6559 6.9843 8.9553 6.7642 7.7500 6.1240 6.8400 7.9435 6.6057 8.0531 6.7521 3.0737 5.4387 3.4835 6.5535 7.7337 8.4557 8.0331 7.7340 3.3588 3.4823 8.1851 6.7593 8.4209 7.6833 7.7753 8.5945 4.1154 4.2344 8.7171 7.8216 9.5973 9.8206 8.2573 8.3073 1.2490 1.2461 1.6627 1.6969 8.3853 8.6436 1.3122 1.3256 1.3606 1.3574 11.4977 11.5419 8.0737 4.2039 3.6176 6.1720 3.3370 3.4669 1.3360 1.3406 1.2508 1.2549 1.2536 1.2537 1.3278 1.3065 1.3094 1.2261 1.2397 1.1565 4.1932 4.3586 7.5123 11.4682 1.3220 1.2857 2.8680 2.8982 1.1300 1.1197 1.1134 1.1202 1.0534 1.0427 1.0466 1.0524 1.0466 1.0454 1.0554 1.0441 2.2427 2.2968 6.8203 6.8919 5.9048 5.9870 1.0291 1.0291 1.0292 1.0284 1.1097 1.1094 1.1097 1.1098 1.1069 1.1070 1.1072 1.1081 1.0904 1.0905 1.0895 1.0896 1.0958 1.0950 1.0957 1.0944 0.0005 0.0009 0.0013 0.0023 0.0039 0.0047 0.0105 0.0056 0.0048 0.0091 0.0086 0.0102 0.0076 0.0111 0.0262 0.0212 0.0138 0.0252 0.0370 0.0505 0.0508 0.0957 0.0961 0.1901 0.2364 0.2857 0.3990 0.3149 0.3844 0.3483 0.4185 0.5550 0.5317 0.6856 0.6218 0.3183 0.5649 0.3699 0.7185 0.8995 1.0162 1.0295 1.0822 0.5234 0.5960 1.5551 1.3635 2.0249 1.8753 1.9232 2.1778 1.2349 1.3013 3.0097 2.7585 3.4602 3.5671 3.0296 3.1095 0.5072 0.5066 0.7020 0.7246 4.0149 4.2466 0.7141 0.7237 0.7763 0.7757 6.7094 6.8318 4.9959 2.6238 2.2730 3.9158 2.3276 2.4854 1.0054 1.0222 1.0016 1.0106 1.0116 1.0142 1.1037 1.0925 1.0979 1.0290 1.0407 0.9860 3.8257 4.1224 7.5040 11.7419 1.3665 1.3399 3.4200 3.4903 1.4317 1.4243 1.4202 1.4315 1.3484 1.3378 1.3438 1.3526 1.3460 1.3456 1.3624 1.3479 3.0384 3.1258 10.4458 10.6174 9.1661 9.3222 5.6434 5.6473 5.6479 5.6634 6.4266 6.4291 6.4314 6.4662 6.5285 6.5291 6.5346 6.5508 6.5205 6.5288 6.5318 6.5349 6.6292 6.6288 6.6370 6.6406 0.1411 1.3189 0.3412 1.3031 3.3154 2.5221 4.6752 1.6327 5.4296 0.8663 12.1137 5.5974 1.7567 1.4567 0.7443 10.4486 1.2844 2.2704 3.5095 2.4648 4.7615 2.3358 3.6548 2.8185 6.8273 8.1773 23.3318 15.2403 21.0008 2.5300 15.3245 20.8434 9.1694 39.3856 5.4688 3.3330 51.0695 16.3844 17.4030 32.3823 12.1956 57.1023 6.2280 57.6524 53.7231 28.0313 53.7570 67.4524 39.9326 54.4596 77.5395 5.4923 4.5857 252.4433 211.4911 284.5239 552.0976 181.8715 307.9437 0.9861 0.6403 223.1070 114.6375 388.0917 424.2837 5.5324 3.3850 2.5463 0.5063 732.6220 694.4375 404.7083 259.0835 9.0754 148.7589 18.9264 1.8457 18.3471 16.5181 0.6170 0.7804 1.2022 1.9569 26.3693 42.2214 20.7786 19.6366 21.5934 24.2413 399.8680 352.3329 1.4727 2.7106 4.8996 6.6145 5.8113 4.8268 0.4129 4.1021 7.7227 2.1075 12.4796 21.8854 27.6765 13.9776 21.5209 29.6155 12.5974 24.4671 374.4005 143.2487 4.7010 6.4799 23.1593 30.8109 44.6378 34.9490 32.9280 40.0646 20.1103 20.1208 19.9134 20.7251 11.5924 13.3520 12.3824 11.0659 2.4532 2.9690 2.0174 0.9866 1.8366 1.5918 2.1381 1.0491 0.00 0.07 0.11 -0.12 -0.07 -0.06 0.17 -0.05 0.03 -0.07 -0.04 -0.04 0.08 -0.01 -0.03 -0.06 -0.00 0.02 0.00 0.02 -0.08 -0.02 -0.03 -0.08 -0.09 -0.04 -0.03 0.08 -0.07 -0.10 0.05 0.06 0.02 -0.02 0.05 0.08 -0.01 0.07 0.06 -0.04 0.02 0.04 -0.00 0.04 -0.02 -0.07 0.04 0.10 -0.04 0.11 0.09 0.02 0.04 0.03 0.03 0.02 -0.01 -0.08 0.02 0.08 -0.04 0.09 0.05 0.01 0.03 0.01 0.04 0.01 -0.05 0.01 -0.00 -0.07 -0.13 -0.05 0.00 0.10 -0.19 -0.18 0.10 0.06 0.08 -0.09 0.05 0.14 -0.08 0.15 0.15 0.06 0.05 0.01 0.06 -0.00 -0.03 -0.12 0.02 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Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H20O6P2S3)] 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 0 0 0 0 0 0 0 0 446.3101219999998 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oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/water/CONF243/opt- #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 Temephos CONF243 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 40 41 42 43 44 45 46 47 32 32 32 31 31 16 16 16 16 16 16 12 12 12 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 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 1 1 0 0 0 0 0 0 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 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 754 A 754 1202 781 121 121 3255.4338982630 47 47 47 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 -0.0533529710 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.980831 0.000000 6.957433 10.804984 0.000000 7.020468 1.940508 10.582700 0.000000 7.029145 11.719073 1.945006 11.292478 0.000000 5.963928 3.027645 9.145653 1.634206 9.750743 0.000000 5.964270 11.452351 3.032230 11.069812 1.624520 9.544568 0.000000 7.387236 2.952859 11.641681 1.597068 12.149312 2.583918 11.780120 0.000000 8.353122 3.055565 11.088820 1.599926 11.852934 2.465664 11.817394 2.486336 0.000000 8.356906 13.303430 3.038093 12.893304 1.601356 11.348608 2.483393 13.736332 13.444588 0.000000 7.416607 11.752912 3.035014 11.067790 1.600519 9.464666 2.483769 11.834226 11.498443 2.480762 0.000000 1.795618 5.437569 7.145304 5.280749 7.424816 4.169008 6.658981 5.729889 6.570862 8.914188 7.571134 0.000000 1.795643 8.071591 5.363666 7.929301 5.260108 6.627254 4.171078 8.456945 9.061129 6.567225 5.703604 2.802090 0.000000 4.564388 3.453218 8.328743 2.673205 8.853420 1.399954 8.486505 3.376514 3.821700 10.442589 8.690231 2.770077 5.299619 0.000000 4.562414 10.233325 3.426803 9.910215 2.663531 8.426677 1.403412 10.579420 10.767525 3.831395 3.321347 5.299771 2.768195 7.287199 0.000000 2.793898 5.026512 6.381626 4.890605 6.955029 3.661432 6.478610 5.701733 5.995683 8.510436 7.116757 1.399972 3.189249 2.398491 5.217677 0.000000 2.797037 8.305987 5.012644 7.845575 4.651598 6.382894 3.684623 8.344851 8.810885 6.034641 4.736961 3.164892 1.399928 5.175882 2.397005 3.367426 0.000000 2.752777 4.996781 8.405859 4.626023 8.582995 3.686884 7.793423 4.728616 5.999261 10.073841 8.557648 1.397319 3.974188 2.397553 6.452160 2.421549 4.148779 0.000000 2.749552 9.022966 4.886163 9.063222 4.831678 7.801704 3.667876 9.690031 10.186844 5.958057 5.638351 3.995973 1.397839 6.488053 2.396297 4.205840 2.422207 5.242252 0.000000 4.083475 4.061434 7.062702 3.682746 7.745066 2.387096 7.470988 4.669781 4.653311 9.338198 7.726879 2.416931 4.509283 1.390507 6.304717 1.390040 4.443352 2.793213 5.550831 0.000000 4.086636 9.422455 4.068367 8.900738 3.363518 7.367631 2.422120 9.479948 9.721985 4.706498 3.412478 4.493308 2.418254 6.270194 1.391218 4.459413 1.390535 5.495572 2.795743 5.427001 0.000000 4.059681 4.009608 8.945550 3.313601 9.248708 2.424204 8.649608 3.403499 4.652346 10.796287 9.087173 2.420145 5.104023 1.389089 7.371796 2.797371 5.074554 1.394094 6.380068 2.426537 6.320514 0.000000 4.056314 10.071861 3.921316 10.001855 3.611250 8.637112 2.392385 10.692568 10.996653 4.606788 4.585039 5.119609 2.418707 7.400779 1.386558 5.132737 2.795426 6.367191 1.393681 6.377362 2.426494 7.417226 0.000000 7.829759 4.349053 11.887358 2.674776 12.210510 3.063824 11.847307 1.462104 3.016138 13.771889 11.713632 6.187166 8.756648 3.884837 10.710079 6.236686 8.436827 5.098375 10.072515 5.223928 9.498691 3.788441 10.985824 0.000000 8.786064 3.631484 10.600315 2.671105 11.532242 3.084543 11.684912 3.889578 1.456458 13.101987 11.206393 7.024010 9.285939 4.362708 10.733422 6.182692 9.003318 6.719468 10.302944 4.801834 9.771480 5.472203 10.994224 4.392536 0.000000 8.830708 13.953188 3.509069 13.721178 2.668938 12.232058 3.225438 14.614563 14.343932 1.456564 3.885087 9.562699 7.086372 11.265034 4.463096 9.172349 6.817100 10.802913 6.220180 10.092717 5.593372 11.607242 4.845718 14.760054 13.976399 0.000000 8.515686 12.124750 3.514964 11.341407 2.671286 9.749495 3.892648 12.176867 11.574328 3.253323 1.456746 8.433795 6.875985 9.158571 4.677001 7.813078 5.847357 9.364623 6.896907 8.206942 4.627174 9.711704 5.903121 12.000390 11.146640 4.616260 0.000000 2.945255 5.741213 5.454530 5.752162 6.185098 4.527983 5.791015 6.691874 6.755732 7.722042 6.524613 2.159870 2.874990 3.380084 4.581605 1.083093 3.164494 3.405255 3.608454 2.143010 4.047840 3.880441 4.415886 7.251641 6.751088 8.296239 7.241780 0.000000 2.951176 7.793301 5.754664 7.137137 5.398898 5.647751 4.559959 7.523738 8.072115 6.816678 5.211048 2.825765 2.160134 4.495800 3.378550 3.127176 1.083052 3.523687 3.406052 3.987376 2.142257 4.320447 3.878454 7.501074 8.363241 7.716811 6.173073 3.254584 0.000000 2.877923 5.703745 9.103233 5.351961 9.114606 4.563583 8.170957 5.172975 6.762032 10.540762 9.084379 2.158055 4.269803 3.378489 6.819424 3.406134 4.513966 1.083418 5.514772 3.876505 5.883057 2.144831 6.684862 5.442529 7.608916 11.251007 9.980050 4.305265 3.897512 0.000000 2.872776 9.091180 5.547335 9.348187 5.668469 8.218563 4.535665 9.981281 10.556333 6.693097 6.613377 4.305084 2.158901 6.879267 3.377557 4.581087 3.406982 5.536900 1.083570 5.955032 3.879183 6.723359 2.145657 10.488249 10.691600 6.758276 7.861521 3.980451 4.306361 5.749573 0.000000 4.952588 4.154517 6.806254 3.814276 7.694215 2.592532 7.643611 5.057172 4.480688 9.287342 7.676839 3.406389 5.145402 2.143524 6.594772 2.159303 5.008809 3.875941 6.045472 1.082919 5.793968 3.399399 6.723897 5.635091 4.300680 10.037751 7.995298 2.485328 4.643724 4.959189 6.464080 0.000000 4.953910 9.804170 4.221034 9.087553 3.277626 7.494804 2.653001 9.635462 9.769239 4.584184 2.820563 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12.587233 5.789187 15.701685 14.966527 1.087549 5.098191 9.350939 8.600045 12.185827 7.707919 11.070884 6.473354 13.551310 5.230799 16.352441 16.222994 14.739875 15.180252 15.671755 13.936883 1.787263 1.787292 0.000000 8.777681 12.246286 4.503818 11.304169 3.536216 9.695641 4.492576 12.040254 11.475808 4.096175 2.036971 8.599505 7.205687 9.173316 5.173226 8.047888 6.036854 9.398634 7.397001 8.353781 4.877341 9.678830 6.489706 11.735289 11.108741 5.517051 1.087561 7.606965 6.197155 9.975369 8.415555 8.186657 3.992178 10.437906 6.944352 12.462252 11.995374 10.716497 11.655720 11.549407 10.034087 6.117727 5.803876 5.918185 0.000000 9.399399 13.110472 3.813779 12.374092 2.949479 10.793808 4.315504 13.241869 12.587635 2.988503 2.098677 9.411862 7.707909 10.201416 5.316409 8.782639 6.757377 10.387236 7.580232 9.209081 5.476922 10.766050 6.469035 13.080977 12.106536 4.246391 1.090847 8.149291 7.162545 10.993463 8.496341 8.964209 4.840318 11.619008 6.653087 13.842676 13.365878 12.091551 12.531701 12.590949 11.019589 5.060612 4.396694 4.546796 1.787111 0.000000 8.347045 11.425148 3.141521 10.686515 2.949474 9.132192 4.268847 11.621828 10.854437 3.806149 2.097843 8.103922 6.789158 8.618100 4.843857 7.328528 5.815724 9.056349 6.854107 7.612169 4.734494 9.302594 5.972202 11.514549 10.332036 5.032172 1.090735 6.727590 6.106938 9.766820 7.782358 7.283107 4.126327 10.165043 6.349500 12.329007 11.767120 10.563027 10.744911 10.822636 9.244263 5.662279 5.002048 5.641836 1.786603 1.794300 0.000000 C16H20O6P2S3 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 0 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0601,3.2902,-.1242;5.9989,.0928,-1.924;-4.6663,-1.6044,-1.5769;5.792,-.763,-.1947;-5.4944,-1.0127,.0806;4.2528,-.927,.3294;-5.1798,.517,.528;6.5804,-.0054,.9694;6.2911,-2.2719,-.0111;-7.0941,-1.0201,.1536;-5.1082,-1.8002,1.4194;1.294,1.9946,.0288;-1.4804,2.3867,.0632;3.2899,.0831,.2174;-3.9219,1.118,.3667;1.1799,.7908,-.6768;-1.6433,1.4088,1.0516;2.4168,2.2315,.826;-2.5532,2.726,-.7661;2.1769,-.1725,-.576;-2.8656,.7624,1.1993;3.4277,1.2757,.9162;-3.7847,2.0923,-.6103;6.4859,-.4262,2.3664;5.7605,-3.3592,-.8219;-7.9069,-.4377,-.9055;-5.1433,-3.2548,1.4897;.3145,.6018,-1.3;-.8186,1.145,1.7022;2.506,3.1544,1.3864;-2.4319,3.4729,-1.5417;2.1061,-1.1104,-1.1126;-3.0044,.0003,1.9559;4.2991,1.4492,1.5352;-4.6252,2.3369,-1.2475;7.0094,.3387,2.9349;6.9706,-1.3943,2.4917;5.4404,-.4749,2.6716;5.9578,-3.1691,-1.878;6.29,-4.2515,-.4964;4.69,-3.467,-.6432;-7.6597,.6177,-1.0293;-7.7496,-.9814,-1.8378;-8.9373,-.5466,-.575;-4.8379,-3.5034,2.5034;-6.1557,-3.6149,1.3014;-4.4431,-3.6808,.77; 0.2637457 0.0453078 0.0418322 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= 754 RedAO= T EigKep= 1.24D-06 NBF= 754 NBsUse= 752 1.00D-06 EigRej= 8.44D-07 NBFU= 752 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= 742 742 742 742 742 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.97863875256 -2950.97863875281 -0.000000000252 -2950.97863875 2 2.943884974954e+03 -1.348483650635e+04 4.334572527799e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245485713 LenY= 4244874971 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. PT2054.699S 2024-01-15T19:37:22.000 -88.86232 -88.81866 -88.81790 -77.21518 -77.21479 -19.17979 -19.17834 -19.17053 -19.17007 -19.16991 -19.16985 -10.25228 -10.25168 -10.22672 -10.22647 -10.22624 -10.22585 -10.21789 -10.21724 -10.19057 -10.19026 -10.19009 -10.19008 -10.18825 -10.18794 -10.18747 -10.18735 -7.94836 -7.90666 -7.90590 -6.69531 -6.69503 -5.91239 -5.90842 -5.90224 -5.87122 -5.87034 -5.86324 -5.86308 -5.86250 -5.86245 -4.85795 -4.85743 -4.85731 -4.85694 -4.85534 -4.85529 -1.11481 -1.11459 -1.06362 -1.06288 -1.05062 -1.05025 -0.88501 -0.87389 -0.81133 -0.78084 -0.76883 -0.76762 -0.76657 -0.75038 -0.71587 -0.71313 -0.70570 -0.70375 -0.70053 -0.64560 -0.63419 -0.63092 -0.61811 -0.58264 -0.57787 -0.55030 -0.54969 -0.53121 -0.53070 -0.51256 -0.49488 -0.49303 -0.49214 -0.48769 -0.47436 -0.47099 -0.46943 -0.46528 -0.46303 -0.46251 -0.45893 -0.45241 -0.45005 -0.44606 -0.43906 -0.43749 -0.43203 -0.41237 -0.40417 -0.39626 -0.38934 -0.38069 -0.37933 -0.37028 -0.36586 -0.36531 -0.35630 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0.24974 0.25202 0.25380 0.25590 0.25865 0.26161 0.26292 0.27054 0.27170 0.27322 0.27685 0.27963 0.28317 0.28509 0.28654 0.29080 0.29101 0.29581 0.29922 0.30281 0.30437 0.30630 0.30896 0.30948 0.31390 0.31606 0.31738 0.32090 0.32349 0.32532 0.33065 0.33265 0.33577 0.33828 0.34111 0.34366 0.34446 0.34695 0.35113 0.35338 0.35702 0.36166 0.36500 0.36855 0.37275 0.37557 0.37924 0.38187 0.38408 0.38825 0.39142 0.39400 0.40067 0.40303 0.40503 0.40829 0.41338 0.41671 0.42367 0.43541 0.44246 0.44424 0.44959 0.45450 0.45462 0.46446 0.46980 0.47587 0.48072 0.49110 0.49956 0.50342 0.51423 0.51929 0.52329 0.52675 0.53016 0.53940 0.54247 0.54984 0.55373 0.55480 0.55635 0.56207 0.56623 0.57064 0.57763 0.58510 0.59052 0.59683 0.60173 0.60500 0.60702 0.60950 0.61466 0.62149 0.62912 0.62945 0.64306 0.64512 0.64959 0.65160 0.66255 0.66313 0.66588 0.67005 0.67177 0.67266 0.67627 0.68156 0.68477 0.68651 0.69323 0.69714 0.70194 0.70729 0.71242 0.71678 0.72391 0.72502 0.73022 0.73695 0.73970 0.74278 0.74747 0.75006 0.75997 0.76703 0.77316 0.78158 0.78757 0.79229 0.79472 0.81157 0.82319 0.82924 0.83275 0.84145 0.84316 0.84699 0.85124 0.85484 0.86013 0.86123 0.86334 0.86822 0.87226 0.87380 0.88108 0.88788 0.89066 0.89524 0.90918 0.91248 0.91758 0.92161 0.92429 0.92917 0.94209 0.94487 0.94607 0.96019 0.96463 0.97152 0.97481 0.97566 0.98165 0.98813 0.99042 0.99880 1.00585 1.01444 1.01564 1.02743 1.03012 1.03416 1.03452 1.04693 1.04971 1.05760 1.06035 1.06554 1.07125 1.08088 1.08226 1.08994 1.09776 1.10498 1.11318 1.11932 1.12544 1.12828 1.13535 1.14791 1.15387 1.16265 1.16872 1.18195 1.19129 1.19331 1.20414 1.22183 1.23661 1.24101 1.25176 1.25495 1.25700 1.26506 1.27063 1.27878 1.29340 1.30792 1.31351 1.31989 1.33149 1.33822 1.36661 1.36861 1.37968 1.39871 1.42100 1.43223 1.44322 1.45000 1.45594 1.46287 1.47750 1.48654 1.50142 1.50733 1.51263 1.52407 1.52747 1.53676 1.54239 1.54624 1.54861 1.55562 1.56065 1.56346 1.56659 1.57322 1.57417 1.58062 1.58536 1.58816 1.59090 1.59817 1.60544 1.61426 1.62450 1.62920 1.63819 1.64337 1.65567 1.66014 1.66342 1.67345 1.68021 1.68443 1.69085 1.69584 1.69646 1.69713 1.70322 1.70405 1.71437 1.72952 1.73446 1.74093 1.74965 1.75360 1.75697 1.76749 1.77995 1.78175 1.78673 1.79172 1.80450 1.80885 1.81092 1.81919 1.83141 1.85506 1.85932 1.87666 1.88181 1.88665 1.90629 1.91131 1.91325 1.91495 1.92127 1.92739 1.93249 1.93772 1.94863 1.95256 1.95590 1.96474 1.96843 1.97613 1.99219 1.99776 2.00583 2.00803 2.01888 2.01939 2.03465 2.04856 2.05401 2.06402 2.07532 2.08790 2.09461 2.10894 2.11444 2.12833 2.14116 2.14500 2.15038 2.16122 2.17157 2.17788 2.17986 2.18474 2.20897 2.23223 2.23688 2.25412 2.26409 2.32123 2.32568 2.35106 2.37430 2.40494 2.41111 2.42220 2.43437 2.43666 2.44042 2.44692 2.45455 2.48347 2.49405 2.49761 2.50183 2.50245 2.51268 2.51661 2.52150 2.54795 2.54953 2.57162 2.57218 2.61679 2.62285 2.63159 2.63305 2.63885 2.64460 2.64978 2.66202 2.67628 2.68186 2.69068 2.69673 2.70493 2.70996 2.72853 2.73610 2.74179 2.75097 2.76503 2.76844 2.77065 2.77758 2.78690 2.78826 2.79164 2.80680 2.81446 2.81691 2.83558 2.84242 2.85431 2.87112 2.87939 2.88783 2.89813 2.90264 2.91991 2.92563 2.94043 2.94398 2.94657 2.95231 2.95824 2.96530 2.97391 2.98641 2.99660 3.00582 3.02408 3.03318 3.03414 3.05036 3.06300 3.07213 3.08235 3.08696 3.09079 3.10186 3.10783 3.11872 3.16083 3.17761 3.20059 3.21679 3.22734 3.25159 3.28453 3.29387 3.34518 3.35911 3.40405 3.41188 3.41383 3.41916 3.43759 3.44419 3.50208 3.51088 3.60370 3.62083 3.63379 3.63646 3.78254 3.78668 3.78684 3.79308 3.80358 3.80597 3.80977 3.81111 3.81246 3.81865 3.96758 3.98198 3.99072 3.99714 4.00758 4.01109 4.13205 4.13939 4.14448 4.14673 4.16265 4.16941 4.83530 4.83724 5.00704 5.00895 5.02564 5.02713 5.04341 5.04551 5.08788 5.09233 5.09510 5.09725 5.16470 5.21981 5.42872 5.43226 5.46202 5.48005 5.62925 5.64360 7.22499 7.23745 7.97174 7.98123 8.02386 13.94122 13.95474 13.96122 13.97235 14.00390 14.02612 17.35871 17.37216 17.37802 17.38553 17.40350 17.48536 17.48782 17.55952 17.58485 23.55716 23.58340 23.90333 23.90555 23.90960 23.91568 23.91928 23.92321 23.95668 23.95862 24.03952 24.04084 24.09192 24.09621 24.17845 24.17938 49.87544 49.87885 49.88228 49.88730 49.91585 49.92827 163.33928 163.35196 189.16929 189.17976 189.20371 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 40 41 42 43 44 45 46 47 S S S P P O O O O O O C C C 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 -0.253044 -0.200743 -0.185254 0.125355 0.125022 -0.204367 -0.129102 -0.127735 -0.246501 -0.169356 -0.212567 0.675619 0.711645 -0.276221 -0.774487 -0.134746 -0.464677 -0.334066 -0.246259 -0.528616 0.248960 0.141977 -0.005076 -0.402532 -0.267097 -0.357541 -0.367063 0.192383 0.191544 0.182232 0.182903 0.176398 0.187102 0.194371 0.180192 0.193244 0.195783 0.203421 0.198540 0.191531 0.198374 0.199359 0.200665 0.192283 0.193854 0.201034 0.203255 -0.00000 -3.9862 -4.8014 5.4941 8.3144 -186.5362 -179.2063 -192.3086 -16.1047 33.4708 -4.6391 -0.5192 6.8108 -6.2916 -16.1047 33.4708 -4.6391 -497.4333 -139.0702 61.4208 16.4782 -133.6215 136.2107 30.7604 -18.5182 13.3722 86.6423 -25106.3906 -3668.2978 -1509.9823 -504.7293 1827.0532 -127.3308 -85.6142 193.3692 -53.9226 -4435.0730 -4505.6007 -864.1134 -107.3995 -125.5407 -23.6336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 APULGAR 2024-01-15T00:00:00.000 0 Wavefunction Temephos CONF243water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2950.9786388 RMSD=3.174e-09 Dipole=1.8016375,1.771825,2.0772468 Quadrupole=-6.2040694,4.2574023,1.9466671,-9.9263169,-25.4167435,4.857737 PG=C01 [X(C16H20O6P2S3)] 0 -0.0139682523 -3.1998159922 -0.4795590125 0 -6.1514365742 0.0118447404 -1.3448457431 0 4.4642521779 1.8512371595 -2.1642788262 0 -5.7449371043 0.7587673886 0.3994121907 0 5.490305851 1.1681799265 -0.6597207498 0 -4.1552829011 0.9132371041 0.7454888592 0 5.244032061 -0.3916886538 -0.2786361801 0 -6.3816559141 -0.0837687327 1.5974718479 0 -6.2304199087 2.2448772349 0.7393337677 0 7.087044025 1.1961411939 -0.7779816627 0 5.261637774 1.8625326734 0.7640928276 0 -1.230772882 -1.9362356798 -0.0961614041 0 1.5305827539 -2.2860102449 -0.4190906762 0 -3.2047790706 -0.072300249 0.4537211213 0 3.9806861589 -1.0009118385 -0.3273271964 0 -1.211998272 -0.6883080204 -0.7303890331 0 1.8033459389 -1.3706574263 0.6043975593 0 -2.2477573035 -2.2411244244 0.8122912362 0 2.4986616982 -2.5547844397 -1.3909639768 0 -2.1973384424 0.2507927496 -0.4486006584 0 3.0293108555 -0.7158361667 0.6468926134 0 -3.2480549079 -1.3090738362 1.0846615318 0 3.7347943702 -1.9129427311 -1.3423540733 0 -6.1232302423 0.2485033097 2.9976719594 0 -5.809816903 3.3898789078 -0.0564899574 0 7.7713169044 0.6953454349 -1.9622754714 0 5.2933014767 3.3100952005 0.9243106398 0 -0.4293062291 -0.4463128468 -1.4388527959 0 1.0607947312 -1.1619054753 1.3646879158 0 -2.2615207383 -3.1992162325 1.3179248946 0 2.2909005371 -3.25254677 -2.1935144259 0 -2.1990577109 1.2220404408 -0.9275467577 0 3.2519898786 -0.0013577528 1.4295275484 0 -4.0372377922 -1.535399182 1.7907418471 0 4.4945242866 -2.1031521043 -2.0900198268 0 -6.5684686019 -0.5592765967 3.5735523027 0 -6.5970518175 1.1989357594 3.2428173281 0 -5.048992056 0.2940805456 3.1783334062 0 -6.1311564134 3.2643811704 -1.0915639315 0 -6.303489148 4.2511457498 0.3873968779 0 -4.7264982989 3.5028845595 -0.0002576219 0 7.5194494974 -0.353830348 -2.1242277525 0 7.4987033154 1.2948049053 -2.8317379002 0 8.8330649288 0.7991432652 -1.7508992788 0 5.1099679286 3.4887616069 1.9813141307 0 6.2727343561 3.6974212384 0.64034367 0 4.5082553641 3.77004216 0.3227682683 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H20O6P2S3)] 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 0 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.014,-3.1998,-.4796;-6.1514,.0118,-1.3448;4.4643,1.8512,-2.1643;-5.7449,.7588,.3994;5.4903,1.1682,-.6597;-4.1553,.9132,.7455;5.244,-.3917,-.2786;-6.3817,-.0838,1.5975;-6.2304,2.2449,.7393;7.087,1.1961,-.778;5.2616,1.8625,.7641;-1.2308,-1.9362,-.0962;1.5306,-2.286,-.4191;-3.2048,-.0723,.4537;3.9807,-1.0009,-.3273;-1.212,-.6883,-.7304;1.8033,-1.3707,.6044;-2.2478,-2.2411,.8123;2.4987,-2.5548,-1.391;-2.1973,.2508,-.4486;3.0293,-.7158,.6469;-3.2481,-1.3091,1.0847;3.7348,-1.9129,-1.3424;-6.1232,.2485,2.9977;-5.8098,3.3899,-.0565;7.7713,.6953,-1.9623;5.2933,3.3101,.9243;-.4293,-.4463,-1.4389;1.0608,-1.1619,1.3647;-2.2615,-3.1992,1.3179;2.2909,-3.2525,-2.1935;-2.1991,1.222,-.9275;3.252,-.0014,1.4295;-4.0372,-1.5354,1.7907;4.4945,-2.1032,-2.09;-6.5685,-.5593,3.5736;-6.5971,1.1989,3.2428;-5.049,.2941,3.1783;-6.1312,3.2644,-1.0916;-6.3035,4.2511,.3874;-4.7265,3.5029,-.0003;7.5194,-.3538,-2.1242;7.4987,1.2948,-2.8317;8.8331,.7991,-1.7509;5.11,3.4888,1.9813;6.2727,3.6974,.6403;4.5083,3.77,.3228; oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/water/CONF243/opt- #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 Temephos CONF243 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 40 41 42 43 44 45 46 47 32 32 32 31 31 16 16 16 16 16 16 12 12 12 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 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 1 1 0 0 0 0 0 0 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 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 781 A 754 A 754 1202 781 121 121 3255.4338982630 47 47 47 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 -0.0533529710 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.980831 0.000000 6.957433 10.804984 0.000000 7.020468 1.940508 10.582700 0.000000 7.029145 11.719073 1.945006 11.292478 0.000000 5.963928 3.027645 9.145653 1.634206 9.750743 0.000000 5.964270 11.452351 3.032230 11.069812 1.624520 9.544568 0.000000 7.387236 2.952859 11.641681 1.597068 12.149312 2.583918 11.780120 0.000000 8.353122 3.055565 11.088820 1.599926 11.852934 2.465664 11.817394 2.486336 0.000000 8.356906 13.303430 3.038093 12.893304 1.601356 11.348608 2.483393 13.736332 13.444588 0.000000 7.416607 11.752912 3.035014 11.067790 1.600519 9.464666 2.483769 11.834226 11.498443 2.480762 0.000000 1.795618 5.437569 7.145304 5.280749 7.424816 4.169008 6.658981 5.729889 6.570862 8.914188 7.571134 0.000000 1.795643 8.071591 5.363666 7.929301 5.260108 6.627254 4.171078 8.456945 9.061129 6.567225 5.703604 2.802090 0.000000 4.564388 3.453218 8.328743 2.673205 8.853420 1.399954 8.486505 3.376514 3.821700 10.442589 8.690231 2.770077 5.299619 0.000000 4.562414 10.233325 3.426803 9.910215 2.663531 8.426677 1.403412 10.579420 10.767525 3.831395 3.321347 5.299771 2.768195 7.287199 0.000000 2.793898 5.026512 6.381626 4.890605 6.955029 3.661432 6.478610 5.701733 5.995683 8.510436 7.116757 1.399972 3.189249 2.398491 5.217677 0.000000 2.797037 8.305987 5.012644 7.845575 4.651598 6.382894 3.684623 8.344851 8.810885 6.034641 4.736961 3.164892 1.399928 5.175882 2.397005 3.367426 0.000000 2.752777 4.996781 8.405859 4.626023 8.582995 3.686884 7.793423 4.728616 5.999261 10.073841 8.557648 1.397319 3.974188 2.397553 6.452160 2.421549 4.148779 0.000000 2.749552 9.022966 4.886163 9.063222 4.831678 7.801704 3.667876 9.690031 10.186844 5.958057 5.638351 3.995973 1.397839 6.488053 2.396297 4.205840 2.422207 5.242252 0.000000 4.083475 4.061434 7.062702 3.682746 7.745066 2.387096 7.470988 4.669781 4.653311 9.338198 7.726879 2.416931 4.509283 1.390507 6.304717 1.390040 4.443352 2.793213 5.550831 0.000000 4.086636 9.422455 4.068367 8.900738 3.363518 7.367631 2.422120 9.479948 9.721985 4.706498 3.412478 4.493308 2.418254 6.270194 1.391218 4.459413 1.390535 5.495572 2.795743 5.427001 0.000000 4.059681 4.009608 8.945550 3.313601 9.248708 2.424204 8.649608 3.403499 4.652346 10.796287 9.087173 2.420145 5.104023 1.389089 7.371796 2.797371 5.074554 1.394094 6.380068 2.426537 6.320514 0.000000 4.056314 10.071861 3.921316 10.001855 3.611250 8.637112 2.392385 10.692568 10.996653 4.606788 4.585039 5.119609 2.418707 7.400779 1.386558 5.132737 2.795426 6.367191 1.393681 6.377362 2.426494 7.417226 0.000000 7.829759 4.349053 11.887358 2.674776 12.210510 3.063824 11.847307 1.462104 3.016138 13.771889 11.713632 6.187166 8.756648 3.884837 10.710079 6.236686 8.436827 5.098375 10.072515 5.223928 9.498691 3.788441 10.985824 0.000000 8.786064 3.631484 10.600315 2.671105 11.532242 3.084543 11.684912 3.889578 1.456458 13.101987 11.206393 7.024010 9.285939 4.362708 10.733422 6.182692 9.003318 6.719468 10.302944 4.801834 9.771480 5.472203 10.994224 4.392536 0.000000 8.830708 13.953188 3.509069 13.721178 2.668938 12.232058 3.225438 14.614563 14.343932 1.456564 3.885087 9.562699 7.086372 11.265034 4.463096 9.172349 6.817100 10.802913 6.220180 10.092717 5.593372 11.607242 4.845718 14.760054 13.976399 0.000000 8.515686 12.124750 3.514964 11.341407 2.671286 9.749495 3.892648 12.176867 11.574328 3.253323 1.456746 8.433795 6.875985 9.158571 4.677001 7.813078 5.847357 9.364623 6.896907 8.206942 4.627174 9.711704 5.903121 12.000390 11.146640 4.616260 0.000000 2.945255 5.741213 5.454530 5.752162 6.185098 4.527983 5.791015 6.691874 6.755732 7.722042 6.524613 2.159870 2.874990 3.380084 4.581605 1.083093 3.164494 3.405255 3.608454 2.143010 4.047840 3.880441 4.415886 7.251641 6.751088 8.296239 7.241780 0.000000 2.951176 7.793301 5.754664 7.137137 5.398898 5.647751 4.559959 7.523738 8.072115 6.816678 5.211048 2.825765 2.160134 4.495800 3.378550 3.127176 1.083052 3.523687 3.406052 3.987376 2.142257 4.320447 3.878454 7.501074 8.363241 7.716811 6.173073 3.254584 0.000000 2.877923 5.703745 9.103233 5.351961 9.114606 4.563583 8.170957 5.172975 6.762032 10.540762 9.084379 2.158055 4.269803 3.378489 6.819424 3.406134 4.513966 1.083418 5.514772 3.876505 5.883057 2.144831 6.684862 5.442529 7.608916 11.251007 9.980050 4.305265 3.897512 0.000000 2.872776 9.091180 5.547335 9.348187 5.668469 8.218563 4.535665 9.981281 10.556333 6.693097 6.613377 4.305084 2.158901 6.879267 3.377557 4.581087 3.406982 5.536900 1.083570 5.955032 3.879183 6.723359 2.145657 10.488249 10.691600 6.758276 7.861521 3.980451 4.306361 5.749573 0.000000 4.952588 4.154517 6.806254 3.814276 7.694215 2.592532 7.643611 5.057172 4.480688 9.287342 7.676839 3.406389 5.145402 2.143524 6.594772 2.159303 5.008809 3.875941 6.045472 1.082919 5.793968 3.399399 6.723897 5.635091 4.300680 10.037751 7.995298 2.485328 4.643724 4.959189 6.464080 0.000000 4.953910 9.804170 4.221034 9.087553 3.277626 7.494804 2.653001 9.635462 9.769239 4.584184 2.820563 5.115334 3.405917 6.530474 2.148638 5.006429 2.157404 5.970323 3.878487 5.769413 1.082859 6.639250 3.401556 9.508746 9.789028 5.693333 3.922744 4.688020 2.480405 6.374759 4.961890 6.063532 0.000000 4.910320 4.086038 9.969294 3.180446 10.202362 2.665016 9.577702 2.764214 4.495108 11.739221 9.953343 3.405484 6.037168 2.149714 8.310174 3.880160 5.962128 2.158160 7.340326 3.404463 7.205289 1.082858 8.388284 2.998392 5.550916 12.589810 10.549336 4.963221 5.129421 2.478914 7.672563 4.286196 7.457654 0.000000 4.911493 10.879567 3.955202 10.919452 3.706609 9.589467 2.602303 11.660480 11.913649 4.396355 4.945814 6.064846 3.407402 8.359082 2.141506 6.034466 3.877999 7.341717 2.162433 7.281232 3.400321 8.405754 1.082762 12.006315 11.852767 4.311064 6.247198 5.235766 4.960993 7.645887 2.487524 7.563881 4.283532 9.390081 0.000000 8.146265 4.968977 12.667052 3.534206 12.896463 3.998713 12.425885 2.041054 4.001294 14.439195 12.397969 6.622221 9.193337 4.613556 11.255957 6.872578 8.919725 5.396454 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13.697966 3.768044 13.548084 2.928945 12.088842 2.930045 14.393218 14.283283 2.098038 4.283967 9.120496 6.519765 11.033320 4.021245 8.848324 6.415074 10.372239 5.530839 9.878728 5.288809 11.276019 4.167226 14.584902 13.998580 1.091071 5.260577 7.978785 7.385103 10.752303 5.978719 9.917903 5.564587 12.258879 3.494491 15.197906 15.181959 13.656598 14.159692 14.784712 13.013406 0.000000 9.065020 13.790691 3.156424 13.642642 2.960972 12.196620 3.800807 14.634983 14.217736 2.096929 4.272795 9.701894 7.366245 11.279528 4.890688 9.177403 7.165809 10.989779 6.472680 10.039050 6.009910 11.730779 5.164777 14.853748 13.755292 1.090704 4.799280 8.235591 8.067966 11.518589 6.943122 9.883208 6.154104 12.745796 4.595797 15.567617 15.349258 13.948730 13.880941 14.477683 12.741603 1.794157 0.000000 9.791730 15.010663 4.512683 14.735794 3.535661 13.226570 4.057930 15.603809 15.336231 2.037833 4.495673 10.559417 8.038540 12.269045 5.367712 10.205746 7.724792 11.772756 7.176562 11.120543 6.459731 12.587233 5.789187 15.701685 14.966527 1.087549 5.098191 9.350939 8.600045 12.185827 7.707919 11.070884 6.473354 13.551310 5.230799 16.352441 16.222994 14.739875 15.180252 15.671755 13.936883 1.787263 1.787292 0.000000 8.777681 12.246286 4.503818 11.304169 3.536216 9.695641 4.492576 12.040254 11.475808 4.096175 2.036971 8.599505 7.205687 9.173316 5.173226 8.047888 6.036854 9.398634 7.397001 8.353781 4.877341 9.678830 6.489706 11.735289 11.108741 5.517051 1.087561 7.606965 6.197155 9.975369 8.415555 8.186657 3.992178 10.437906 6.944352 12.462252 11.995374 10.716497 11.655720 11.549407 10.034087 6.117727 5.803876 5.918185 0.000000 9.399399 13.110472 3.813779 12.374092 2.949479 10.793808 4.315504 13.241869 12.587635 2.988503 2.098677 9.411862 7.707909 10.201416 5.316409 8.782639 6.757377 10.387236 7.580232 9.209081 5.476922 10.766050 6.469035 13.080977 12.106536 4.246391 1.090847 8.149291 7.162545 10.993463 8.496341 8.964209 4.840318 11.619008 6.653087 13.842676 13.365878 12.091551 12.531701 12.590949 11.019589 5.060612 4.396694 4.546796 1.787111 0.000000 8.347045 11.425148 3.141521 10.686515 2.949474 9.132192 4.268847 11.621828 10.854437 3.806149 2.097843 8.103922 6.789158 8.618100 4.843857 7.328528 5.815724 9.056349 6.854107 7.612169 4.734494 9.302594 5.972202 11.514549 10.332036 5.032172 1.090735 6.727590 6.106938 9.766820 7.782358 7.283107 4.126327 10.165043 6.349500 12.329007 11.767120 10.563027 10.744911 10.822636 9.244263 5.662279 5.002048 5.641836 1.786603 1.794300 0.000000 C16H20O6P2S3 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 0 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0601,3.2902,-.1242;5.9989,.0928,-1.924;-4.6663,-1.6044,-1.5769;5.792,-.763,-.1947;-5.4944,-1.0127,.0806;4.2528,-.927,.3294;-5.1798,.517,.528;6.5804,-.0054,.9694;6.2911,-2.2719,-.0111;-7.0941,-1.0201,.1536;-5.1082,-1.8002,1.4194;1.294,1.9946,.0288;-1.4804,2.3867,.0632;3.2899,.0831,.2174;-3.9219,1.118,.3667;1.1799,.7908,-.6768;-1.6433,1.4088,1.0516;2.4168,2.2315,.826;-2.5532,2.726,-.7661;2.1769,-.1725,-.576;-2.8656,.7624,1.1993;3.4277,1.2757,.9162;-3.7847,2.0923,-.6103;6.4859,-.4262,2.3664;5.7605,-3.3592,-.8219;-7.9069,-.4377,-.9055;-5.1433,-3.2548,1.4897;.3145,.6018,-1.3;-.8186,1.145,1.7022;2.506,3.1544,1.3864;-2.4319,3.4729,-1.5417;2.1061,-1.1104,-1.1126;-3.0044,.0003,1.9559;4.2991,1.4492,1.5352;-4.6252,2.3369,-1.2475;7.0094,.3387,2.9349;6.9706,-1.3943,2.4917;5.4404,-.4749,2.6716;5.9578,-3.1691,-1.878;6.29,-4.2515,-.4964;4.69,-3.467,-.6432;-7.6597,.6177,-1.0293;-7.7496,-.9814,-1.8378;-8.9373,-.5466,-.575;-4.8379,-3.5034,2.5034;-6.1557,-3.6149,1.3014;-4.4431,-3.6808,.77; 0.2637457 0.0453078 0.0418322 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= 754 RedAO= T EigKep= 1.24D-06 NBF= 754 NBsUse= 752 1.00D-06 EigRej= 8.44D-07 NBFU= 752 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= 742 742 742 742 742 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.97863875256 -2950.97863875250 0.000000000056 -2950.97863875 2 2.943884974954e+03 -1.348483650635e+04 4.334572527799e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245485713 LenY= 4244874971 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1954 295.52 0.0592 0.000 121 122 0.66845 121 123 0.19632 -2950.82445923 2 Singlet-A 4.3150 287.33 0.3296 0.000 121 122 -0.20382 121 123 0.66269 3 Singlet-A 4.4580 278.11 0.0585 0.000 121 124 0.67343 121 125 -0.11171 4 Singlet-A 4.6787 265.00 0.0084 0.000 116 122 -0.10713 121 124 0.10768 121 125 0.66154 5 Singlet-A 5.3017 233.86 0.0114 0.000 114 123 -0.15185 116 122 0.14323 116 123 0.15086 117 123 -0.13299 120 122 0.45133 120 124 -0.10199 121 125 0.13154 121 126 -0.31065 6 Singlet-A 5.3323 232.51 0.0017 0.000 116 122 0.15061 119 122 0.16062 120 122 0.17090 120 123 0.20151 121 126 0.53298 121 129 0.10832 7 Singlet-A 5.3412 232.13 0.0193 0.000 119 122 0.58015 119 123 -0.10183 119 124 0.25542 120 124 0.15292 8 Singlet-A 5.3722 230.79 0.0208 0.000 116 122 0.20712 116 124 0.11502 117 124 0.10768 117 125 0.10710 120 122 -0.31441 120 123 0.42161 120 124 0.17688 121 126 -0.16392 121 127 0.12612 9 Singlet-A 5.3752 230.66 0.0101 0.000 118 122 0.58234 118 123 -0.16777 118 124 -0.30623 120 122 -0.10753 10 Singlet-A 5.3865 230.18 0.0027 0.000 117 122 0.54458 117 124 0.19803 118 122 -0.10176 119 122 0.11040 120 122 -0.11259 120 124 -0.21827 121 127 -0.15604 PT59140S 2024-01-15T20:18:53.000 -88.86232 -88.81866 -88.81790 -77.21518 -77.21479 -19.17979 -19.17834 -19.17053 -19.17007 -19.16991 -19.16985 -10.25228 -10.25168 -10.22672 -10.22647 -10.22624 -10.22585 -10.21789 -10.21724 -10.19057 -10.19026 -10.19009 -10.19008 -10.18825 -10.18794 -10.18747 -10.18735 -7.94836 -7.90666 -7.90590 -6.69531 -6.69503 -5.91239 -5.90842 -5.90224 -5.87122 -5.87034 -5.86324 -5.86308 -5.86250 -5.86245 -4.85795 -4.85743 -4.85731 -4.85694 -4.85534 -4.85529 -1.11481 -1.11459 -1.06362 -1.06288 -1.05062 -1.05025 -0.88501 -0.87389 -0.81133 -0.78084 -0.76883 -0.76762 -0.76657 -0.75038 -0.71587 -0.71313 -0.70570 -0.70375 -0.70053 -0.64560 -0.63419 -0.63092 -0.61811 -0.58264 -0.57787 -0.55030 -0.54969 -0.53121 -0.53070 -0.51256 -0.49488 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2.50183 2.50245 2.51268 2.51661 2.52150 2.54795 2.54953 2.57162 2.57218 2.61679 2.62285 2.63159 2.63305 2.63885 2.64460 2.64978 2.66202 2.67628 2.68186 2.69068 2.69673 2.70493 2.70996 2.72853 2.73610 2.74179 2.75097 2.76503 2.76844 2.77065 2.77758 2.78690 2.78826 2.79164 2.80680 2.81446 2.81691 2.83558 2.84242 2.85431 2.87112 2.87939 2.88783 2.89813 2.90264 2.91991 2.92563 2.94043 2.94398 2.94657 2.95231 2.95824 2.96530 2.97391 2.98641 2.99660 3.00582 3.02408 3.03318 3.03414 3.05036 3.06300 3.07213 3.08235 3.08696 3.09079 3.10186 3.10783 3.11872 3.16083 3.17761 3.20059 3.21679 3.22734 3.25159 3.28453 3.29387 3.34518 3.35911 3.40405 3.41188 3.41383 3.41916 3.43759 3.44419 3.50208 3.51088 3.60370 3.62083 3.63379 3.63646 3.78254 3.78668 3.78684 3.79308 3.80358 3.80597 3.80977 3.81111 3.81246 3.81865 3.96758 3.98198 3.99072 3.99714 4.00758 4.01109 4.13205 4.13939 4.14448 4.14673 4.16265 4.16941 4.83530 4.83724 5.00704 5.00895 5.02564 5.02713 5.04341 5.04551 5.08788 5.09233 5.09510 5.09725 5.16470 5.21981 5.42872 5.43226 5.46202 5.48005 5.62925 5.64360 7.22499 7.23745 7.97174 7.98123 8.02386 13.94122 13.95474 13.96122 13.97235 14.00390 14.02612 17.35871 17.37216 17.37802 17.38553 17.40350 17.48536 17.48782 17.55952 17.58485 23.55716 23.58340 23.90333 23.90555 23.90960 23.91568 23.91928 23.92321 23.95668 23.95862 24.03952 24.04084 24.09192 24.09621 24.17845 24.17938 49.87544 49.87885 49.88228 49.88730 49.91585 49.92827 163.33928 163.35196 189.16929 189.17976 189.20371 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 40 41 42 43 44 45 46 47 S S S P P O O O O O O C C C 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 -0.253044 -0.200743 -0.185254 0.125355 0.125022 -0.204367 -0.129102 -0.127735 -0.246501 -0.169356 -0.212567 0.675619 0.711645 -0.276221 -0.774487 -0.134746 -0.464677 -0.334066 -0.246259 -0.528616 0.248960 0.141977 -0.005076 -0.402532 -0.267097 -0.357541 -0.367063 0.192383 0.191544 0.182232 0.182903 0.176398 0.187102 0.194371 0.180192 0.193244 0.195783 0.203421 0.198540 0.191531 0.198374 0.199359 0.200665 0.192283 0.193854 0.201034 0.203255 -0.00000 -3.9862 -4.8014 5.4941 8.3144 -186.5362 -179.2063 -192.3086 -16.1047 33.4708 -4.6391 -0.5192 6.8108 -6.2916 -16.1047 33.4708 -4.6391 -497.4333 -139.0702 61.4208 16.4782 -133.6215 136.2107 30.7604 -18.5182 13.3722 86.6423 -25106.3906 -3668.2978 -1509.9823 -504.7293 1827.0532 -127.3308 -85.6142 193.3692 -53.9226 -4435.0730 -4505.6007 -864.1134 -107.3995 -125.5407 -23.6336 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 APULGAR 2024-01-15T00:00:00.000 0 Electronic spectrum Temephos CONF243 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2950.9786388 RMSD=3.189e-09 PG=C01 [X(C16H20O6P2S3)] 0 -0.0139682523 -3.1998159922 -0.4795590125 0 -6.1514365742 0.0118447404 -1.3448457431 0 4.4642521779 1.8512371595 -2.1642788262 0 -5.7449371043 0.7587673886 0.3994121907 0 5.490305851 1.1681799265 -0.6597207498 0 -4.1552829011 0.9132371041 0.7454888592 0 5.244032061 -0.3916886538 -0.2786361801 0 -6.3816559141 -0.0837687327 1.5974718479 0 -6.2304199087 2.2448772349 0.7393337677 0 7.087044025 1.1961411939 -0.7779816627 0 5.261637774 1.8625326734 0.7640928276 0 -1.230772882 -1.9362356798 -0.0961614041 0 1.5305827539 -2.2860102449 -0.4190906762 0 -3.2047790706 -0.072300249 0.4537211213 0 3.9806861589 -1.0009118385 -0.3273271964 0 -1.211998272 -0.6883080204 -0.7303890331 0 1.8033459389 -1.3706574263 0.6043975593 0 -2.2477573035 -2.2411244244 0.8122912362 0 2.4986616982 -2.5547844397 -1.3909639768 0 -2.1973384424 0.2507927496 -0.4486006584 0 3.0293108555 -0.7158361667 0.6468926134 0 -3.2480549079 -1.3090738362 1.0846615318 0 3.7347943702 -1.9129427311 -1.3423540733 0 -6.1232302423 0.2485033097 2.9976719594 0 -5.809816903 3.3898789078 -0.0564899574 0 7.7713169044 0.6953454349 -1.9622754714 0 5.2933014767 3.3100952005 0.9243106398 0 -0.4293062291 -0.4463128468 -1.4388527959 0 1.0607947312 -1.1619054753 1.3646879158 0 -2.2615207383 -3.1992162325 1.3179248946 0 2.2909005371 -3.25254677 -2.1935144259 0 -2.1990577109 1.2220404408 -0.9275467577 0 3.2519898786 -0.0013577528 1.4295275484 0 -4.0372377922 -1.535399182 1.7907418471 0 4.4945242866 -2.1031521043 -2.0900198268 0 -6.5684686019 -0.5592765967 3.5735523027 0 -6.5970518175 1.1989357594 3.2428173281 0 -5.048992056 0.2940805456 3.1783334062 0 -6.1311564134 3.2643811704 -1.0915639315 0 -6.303489148 4.2511457498 0.3873968779 0 -4.7264982989 3.5028845595 -0.0002576219 0 7.5194494974 -0.353830348 -2.1242277525 0 7.4987033154 1.2948049053 -2.8317379002 0 8.8330649288 0.7991432652 -1.7508992788 0 5.1099679286 3.4887616069 1.9813141307 0 6.2727343561 3.6974212384 0.64034367 0 4.5082553641 3.77004216 0.3227682683 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C16H20O6P2S3)] 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 0 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.014,-3.1998,-.4796;-6.1514,.0118,-1.3448;4.4643,1.8512,-2.1643;-5.7449,.7588,.3994;5.4903,1.1682,-.6597;-4.1553,.9132,.7455;5.244,-.3917,-.2786;-6.3817,-.0838,1.5975;-6.2304,2.2449,.7393;7.087,1.1961,-.778;5.2616,1.8625,.7641;-1.2308,-1.9362,-.0962;1.5306,-2.286,-.4191;-3.2048,-.0723,.4537;3.9807,-1.0009,-.3273;-1.212,-.6883,-.7304;1.8033,-1.3707,.6044;-2.2478,-2.2411,.8123;2.4987,-2.5548,-1.391;-2.1973,.2508,-.4486;3.0293,-.7158,.6469;-3.2481,-1.3091,1.0847;3.7348,-1.9129,-1.3424;-6.1232,.2485,2.9977;-5.8098,3.3899,-.0565;7.7713,.6953,-1.9623;5.2933,3.3101,.9243;-.4293,-.4463,-1.4389;1.0608,-1.1619,1.3647;-2.2615,-3.1992,1.3179;2.2909,-3.2525,-2.1935;-2.1991,1.222,-.9275;3.252,-.0014,1.4295;-4.0372,-1.5354,1.7907;4.4945,-2.1032,-2.09;-6.5685,-.5593,3.5736;-6.5971,1.1989,3.2428;-5.049,.2941,3.1783;-6.1312,3.2644,-1.0916;-6.3035,4.2511,.3874;-4.7265,3.5029,-.0003;7.5194,-.3538,-2.1242;7.4987,1.2948,-2.8317;8.8331,.7991,-1.7509;5.11,3.4888,1.9813;6.2727,3.6974,.6403;4.5083,3.77,.3228; oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/water/CONF243/opt- #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 Temephos CONF243 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 40 41 42 43 44 45 46 47 32 32 32 31 31 16 16 16 16 16 16 12 12 12 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 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 1 1 0 0 0 0 0 0 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 13.6000000 13.6000000 13.6000000 12.9400000 12.9400000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1435 A 1273 A 1273 1856 1435 121 121 3255.4338982630 47 47 47 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 -0.0533529710 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.980831 0.000000 6.957433 10.804984 0.000000 7.020468 1.940508 10.582700 0.000000 7.029145 11.719073 1.945006 11.292478 0.000000 5.963928 3.027645 9.145653 1.634206 9.750743 0.000000 5.964270 11.452351 3.032230 11.069812 1.624520 9.544568 0.000000 7.387236 2.952859 11.641681 1.597068 12.149312 2.583918 11.780120 0.000000 8.353122 3.055565 11.088820 1.599926 11.852934 2.465664 11.817394 2.486336 0.000000 8.356906 13.303430 3.038093 12.893304 1.601356 11.348608 2.483393 13.736332 13.444588 0.000000 7.416607 11.752912 3.035014 11.067790 1.600519 9.464666 2.483769 11.834226 11.498443 2.480762 0.000000 1.795618 5.437569 7.145304 5.280749 7.424816 4.169008 6.658981 5.729889 6.570862 8.914188 7.571134 0.000000 1.795643 8.071591 5.363666 7.929301 5.260108 6.627254 4.171078 8.456945 9.061129 6.567225 5.703604 2.802090 0.000000 4.564388 3.453218 8.328743 2.673205 8.853420 1.399954 8.486505 3.376514 3.821700 10.442589 8.690231 2.770077 5.299619 0.000000 4.562414 10.233325 3.426803 9.910215 2.663531 8.426677 1.403412 10.579420 10.767525 3.831395 3.321347 5.299771 2.768195 7.287199 0.000000 2.793898 5.026512 6.381626 4.890605 6.955029 3.661432 6.478610 5.701733 5.995683 8.510436 7.116757 1.399972 3.189249 2.398491 5.217677 0.000000 2.797037 8.305987 5.012644 7.845575 4.651598 6.382894 3.684623 8.344851 8.810885 6.034641 4.736961 3.164892 1.399928 5.175882 2.397005 3.367426 0.000000 2.752777 4.996781 8.405859 4.626023 8.582995 3.686884 7.793423 4.728616 5.999261 10.073841 8.557648 1.397319 3.974188 2.397553 6.452160 2.421549 4.148779 0.000000 2.749552 9.022966 4.886163 9.063222 4.831678 7.801704 3.667876 9.690031 10.186844 5.958057 5.638351 3.995973 1.397839 6.488053 2.396297 4.205840 2.422207 5.242252 0.000000 4.083475 4.061434 7.062702 3.682746 7.745066 2.387096 7.470988 4.669781 4.653311 9.338198 7.726879 2.416931 4.509283 1.390507 6.304717 1.390040 4.443352 2.793213 5.550831 0.000000 4.086636 9.422455 4.068367 8.900738 3.363518 7.367631 2.422120 9.479948 9.721985 4.706498 3.412478 4.493308 2.418254 6.270194 1.391218 4.459413 1.390535 5.495572 2.795743 5.427001 0.000000 4.059681 4.009608 8.945550 3.313601 9.248708 2.424204 8.649608 3.403499 4.652346 10.796287 9.087173 2.420145 5.104023 1.389089 7.371796 2.797371 5.074554 1.394094 6.380068 2.426537 6.320514 0.000000 4.056314 10.071861 3.921316 10.001855 3.611250 8.637112 2.392385 10.692568 10.996653 4.606788 4.585039 5.119609 2.418707 7.400779 1.386558 5.132737 2.795426 6.367191 1.393681 6.377362 2.426494 7.417226 0.000000 7.829759 4.349053 11.887358 2.674776 12.210510 3.063824 11.847307 1.462104 3.016138 13.771889 11.713632 6.187166 8.756648 3.884837 10.710079 6.236686 8.436827 5.098375 10.072515 5.223928 9.498691 3.788441 10.985824 0.000000 8.786064 3.631484 10.600315 2.671105 11.532242 3.084543 11.684912 3.889578 1.456458 13.101987 11.206393 7.024010 9.285939 4.362708 10.733422 6.182692 9.003318 6.719468 10.302944 4.801834 9.771480 5.472203 10.994224 4.392536 0.000000 8.830708 13.953188 3.509069 13.721178 2.668938 12.232058 3.225438 14.614563 14.343932 1.456564 3.885087 9.562699 7.086372 11.265034 4.463096 9.172349 6.817100 10.802913 6.220180 10.092717 5.593372 11.607242 4.845718 14.760054 13.976399 0.000000 8.515686 12.124750 3.514964 11.341407 2.671286 9.749495 3.892648 12.176867 11.574328 3.253323 1.456746 8.433795 6.875985 9.158571 4.677001 7.813078 5.847357 9.364623 6.896907 8.206942 4.627174 9.711704 5.903121 12.000390 11.146640 4.616260 0.000000 2.945255 5.741213 5.454530 5.752162 6.185098 4.527983 5.791015 6.691874 6.755732 7.722042 6.524613 2.159870 2.874990 3.380084 4.581605 1.083093 3.164494 3.405255 3.608454 2.143010 4.047840 3.880441 4.415886 7.251641 6.751088 8.296239 7.241780 0.000000 2.951176 7.793301 5.754664 7.137137 5.398898 5.647751 4.559959 7.523738 8.072115 6.816678 5.211048 2.825765 2.160134 4.495800 3.378550 3.127176 1.083052 3.523687 3.406052 3.987376 2.142257 4.320447 3.878454 7.501074 8.363241 7.716811 6.173073 3.254584 0.000000 2.877923 5.703745 9.103233 5.351961 9.114606 4.563583 8.170957 5.172975 6.762032 10.540762 9.084379 2.158055 4.269803 3.378489 6.819424 3.406134 4.513966 1.083418 5.514772 3.876505 5.883057 2.144831 6.684862 5.442529 7.608916 11.251007 9.980050 4.305265 3.897512 0.000000 2.872776 9.091180 5.547335 9.348187 5.668469 8.218563 4.535665 9.981281 10.556333 6.693097 6.613377 4.305084 2.158901 6.879267 3.377557 4.581087 3.406982 5.536900 1.083570 5.955032 3.879183 6.723359 2.145657 10.488249 10.691600 6.758276 7.861521 3.980451 4.306361 5.749573 0.000000 4.952588 4.154517 6.806254 3.814276 7.694215 2.592532 7.643611 5.057172 4.480688 9.287342 7.676839 3.406389 5.145402 2.143524 6.594772 2.159303 5.008809 3.875941 6.045472 1.082919 5.793968 3.399399 6.723897 5.635091 4.300680 10.037751 7.995298 2.485328 4.643724 4.959189 6.464080 0.000000 4.953910 9.804170 4.221034 9.087553 3.277626 7.494804 2.653001 9.635462 9.769239 4.584184 2.820563 5.115334 3.405917 6.530474 2.148638 5.006429 2.157404 5.970323 3.878487 5.769413 1.082859 6.639250 3.401556 9.508746 9.789028 5.693333 3.922744 4.688020 2.480405 6.374759 4.961890 6.063532 0.000000 4.910320 4.086038 9.969294 3.180446 10.202362 2.665016 9.577702 2.764214 4.495108 11.739221 9.953343 3.405484 6.037168 2.149714 8.310174 3.880160 5.962128 2.158160 7.340326 3.404463 7.205289 1.082858 8.388284 2.998392 5.550916 12.589810 10.549336 4.963221 5.129421 2.478914 7.672563 4.286196 7.457654 0.000000 4.911493 10.879567 3.955202 10.919452 3.706609 9.589467 2.602303 11.660480 11.913649 4.396355 4.945814 6.064846 3.407402 8.359082 2.141506 6.034466 3.877999 7.341717 2.162433 7.281232 3.400321 8.405754 1.082762 12.006315 11.852767 4.311064 6.247198 5.235766 4.960993 7.645887 2.487524 7.563881 4.283532 9.390081 0.000000 8.146265 4.968977 12.667052 3.534206 12.896463 3.998713 12.425885 2.041054 4.001294 14.439195 12.397969 6.622221 9.193337 4.613556 11.255957 6.872578 8.919725 5.396454 10.528121 5.995057 10.035299 4.216861 11.495903 1.087375 5.417434 15.422351 12.755082 7.926303 7.965419 5.532354 10.908766 6.521099 10.067250 3.246284 12.523954 0.000000 8.748834 4.759665 12.329421 3.000800 12.701770 3.504356 12.455601 2.097353 2.737854 14.262584 12.133135 7.055142 9.571461 4.571938 11.378656 6.953191 9.172282 6.054571 10.876321 5.820912 10.152440 4.707816 11.724105 1.089920 4.037994 15.290409 12.296868 7.916184 8.230647 6.468832 11.329832 6.060926 10.086245 4.017183 12.742292 1.789277 0.000000 7.137153 4.664139 11.021346 2.902185 11.250400 2.664733 10.879672 2.101877 3.339176 12.796465 10.705031 5.502311 7.930267 3.310418 9.772500 5.564685 7.506733 4.457840 9.271547 4.613941 8.525673 3.193265 10.122375 1.090277 4.541685 13.818364 11.006362 6.573286 6.537484 4.840892 9.762650 5.083452 8.488339 2.509194 11.161585 1.786960 1.794271 0.000000 8.920784 3.262446 10.742922 2.941135 11.816892 3.578647 11.975918 4.301601 2.097958 13.382704 11.627743 7.214638 9.484794 4.699472 11.001188 6.320784 9.344314 7.001146 10.412785 4.997003 10.137974 5.827926 11.144710 5.081086 1.091049 14.164634 11.601038 6.811825 8.794848 7.909349 10.705872 4.433899 10.250092 5.977464 11.946230 6.047719 4.823897 5.312795 0.000000 9.789102 4.582080 11.323200 3.536783 12.234980 3.985556 12.463738 4.501319 2.038213 13.783959 11.815225 8.015608 10.235112 5.319642 11.569754 7.181290 9.867752 7.666751 11.267702 5.793288 10.575415 6.382625 11.906098 4.781964 1.087441 14.705946 11.647292 7.739983 9.191784 8.527091 11.697437 5.267914 10.510804 6.370979 12.771523 5.775982 4.189939 5.002145 1.786261 0.000000 8.207549 4.003214 9.585448 2.954172 10.500896 2.754759 10.707786 4.261029 2.095557 12.061745 10.150756 6.466322 8.534506 3.911991 9.808477 5.518233 8.170427 6.308568 9.530601 4.144124 8.852626 5.149543 10.135378 4.639983 1.090647 12.958672 10.064213 6.010955 7.557520 7.261672 9.984494 3.528466 8.830644 5.391388 10.991907 5.715429 4.395985 4.528120 1.794686 1.788036 0.000000 8.219304 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12.587233 5.789187 15.701685 14.966527 1.087549 5.098191 9.350939 8.600045 12.185827 7.707919 11.070884 6.473354 13.551310 5.230799 16.352441 16.222994 14.739875 15.180252 15.671755 13.936883 1.787263 1.787292 0.000000 8.777681 12.246286 4.503818 11.304169 3.536216 9.695641 4.492576 12.040254 11.475808 4.096175 2.036971 8.599505 7.205687 9.173316 5.173226 8.047888 6.036854 9.398634 7.397001 8.353781 4.877341 9.678830 6.489706 11.735289 11.108741 5.517051 1.087561 7.606965 6.197155 9.975369 8.415555 8.186657 3.992178 10.437906 6.944352 12.462252 11.995374 10.716497 11.655720 11.549407 10.034087 6.117727 5.803876 5.918185 0.000000 9.399399 13.110472 3.813779 12.374092 2.949479 10.793808 4.315504 13.241869 12.587635 2.988503 2.098677 9.411862 7.707909 10.201416 5.316409 8.782639 6.757377 10.387236 7.580232 9.209081 5.476922 10.766050 6.469035 13.080977 12.106536 4.246391 1.090847 8.149291 7.162545 10.993463 8.496341 8.964209 4.840318 11.619008 6.653087 13.842676 13.365878 12.091551 12.531701 12.590949 11.019589 5.060612 4.396694 4.546796 1.787111 0.000000 8.347045 11.425148 3.141521 10.686515 2.949474 9.132192 4.268847 11.621828 10.854437 3.806149 2.097843 8.103922 6.789158 8.618100 4.843857 7.328528 5.815724 9.056349 6.854107 7.612169 4.734494 9.302594 5.972202 11.514549 10.332036 5.032172 1.090735 6.727590 6.106938 9.766820 7.782358 7.283107 4.126327 10.165043 6.349500 12.329007 11.767120 10.563027 10.744911 10.822636 9.244263 5.662279 5.002048 5.641836 1.786603 1.794300 0.000000 C16H20O6P2S3 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 0 0 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;6;7;8;9;10;11;4;5;1;2;3;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0P0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0601,3.2902,-.1242;5.9989,.0928,-1.924;-4.6663,-1.6044,-1.5769;5.792,-.763,-.1947;-5.4944,-1.0127,.0806;4.2528,-.927,.3294;-5.1798,.517,.528;6.5804,-.0054,.9694;6.2911,-2.2719,-.0111;-7.0941,-1.0201,.1536;-5.1082,-1.8002,1.4194;1.294,1.9946,.0288;-1.4804,2.3867,.0632;3.2899,.0831,.2174;-3.9219,1.118,.3667;1.1799,.7908,-.6768;-1.6433,1.4088,1.0516;2.4168,2.2315,.826;-2.5532,2.726,-.7661;2.1769,-.1725,-.576;-2.8656,.7624,1.1993;3.4277,1.2757,.9162;-3.7847,2.0923,-.6103;6.4859,-.4262,2.3664;5.7605,-3.3592,-.8219;-7.9069,-.4377,-.9055;-5.1433,-3.2548,1.4897;.3145,.6018,-1.3;-.8186,1.145,1.7022;2.506,3.1544,1.3864;-2.4319,3.4729,-1.5417;2.1061,-1.1104,-1.1126;-3.0044,.0003,1.9559;4.2991,1.4492,1.5352;-4.6252,2.3369,-1.2475;7.0094,.3387,2.9349;6.9706,-1.3943,2.4917;5.4404,-.4749,2.6716;5.9578,-3.1691,-1.878;6.29,-4.2515,-.4964;4.69,-3.467,-.6432;-7.6597,.6177,-1.0293;-7.7496,-.9814,-1.8378;-8.9373,-.5466,-.575;-4.8379,-3.5034,2.5034;-6.1557,-3.6149,1.3014;-4.4431,-3.6808,.77; 0.2637457 0.0453078 0.0418322 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= 1273 RedAO= T EigKep= 1.04D-06 NBF= 1273 NBsUse= 1270 1.00D-06 EigRej= 7.62D-07 NBFU= 1270 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= 1338 1338 1338 1338 1338 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2950.98460053138 -2951.13587813138 -0.151277599997 -2951.13191675697 0.003961374416 -2951.14025283876 -0.008336081790 -2951.14033067670 -0.000077837940 -2951.14033616656 -0.000005489867 -2951.14033727792 -0.000001111353 -2951.14033738230 -0.000000104382 -2951.14033738888 -0.000000006586 -2951.14033738951 -0.000000000624 -2951.14033738966 -0.000000000147 -2951.14033738979 -0.000000000130 -2951.14033739 12 2.943282021589e+03 -1.348558780934e+04 4.335765085510e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242566945 LenY= 4240506285 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. 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14.68391 14.77557 14.77813 14.78880 14.80343 14.86926 14.87816 14.89111 14.89491 15.00438 15.01448 17.50446 17.52051 17.52551 17.52891 17.72523 17.76775 17.80999 17.95455 18.04256 23.91174 23.93424 24.25706 24.25710 24.26456 24.26540 24.93715 24.94407 24.95329 24.95920 25.35754 25.36069 25.40760 25.40883 25.79339 25.79684 50.12690 50.13229 50.14148 50.14168 50.21116 50.21365 164.34128 164.37123 189.34622 189.38752 189.72001 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 40 41 42 43 44 45 46 47 S S S P P O O O O O O C C C 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 -0.626969 -0.692387 -0.662014 1.111061 0.972168 -0.736512 -0.757708 -0.475198 -0.565501 -0.572442 -0.507094 1.112066 1.344594 0.730602 0.483486 -0.373013 -0.312556 -0.633064 -0.843222 -0.304499 -0.146257 -0.380237 -0.248634 -0.168008 -0.090220 -0.091781 -0.114951 0.169369 0.169324 0.162724 0.161824 0.165526 0.176520 0.185227 0.165498 0.172645 0.181560 0.220114 0.181193 0.169837 0.187312 0.185110 0.185426 0.170542 0.168988 0.182326 0.187224 -0.00000 -3.9207 -4.7627 5.8382 8.4935 -182.3395 -178.9783 -191.4309 -16.5107 31.9684 -4.8818 1.9100 5.2713 -7.1813 -16.5107 31.9684 -4.8818 -484.0872 -138.1973 61.6312 18.3648 -132.7202 150.2690 27.9689 -18.7865 14.5324 84.1372 -24729.5492 -3678.0348 -1511.5615 -506.9658 1758.3836 -133.2641 -84.7908 181.2266 -53.9302 -4409.7645 -4485.7937 -864.8277 -113.8350 -121.2182 -21.2130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 APULGAR 2024-01-15T00:00:00.000 0 Single Point Temephos CONF243 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2951.1403374 RMSD=3.560e-09 Dipole=1.7924298,1.747611,2.2134494 Quadrupole=-4.1627993,3.0808571,1.0819423,-10.2297103,-24.6464416,5.0609339 PG=C01 [X(C16H20O6P2S3)] 0 -0.0139682523 -3.1998159922 -0.4795590125 0 -6.1514365742 0.0118447404 -1.3448457431 0 4.4642521779 1.8512371595 -2.1642788262 0 -5.7449371043 0.7587673886 0.3994121907 0 5.490305851 1.1681799265 -0.6597207498 0 -4.1552829011 0.9132371041 0.7454888592 0 5.244032061 -0.3916886538 -0.2786361801 0 -6.3816559141 -0.0837687327 1.5974718479 0 -6.2304199087 2.2448772349 0.7393337677 0 7.087044025 1.1961411939 -0.7779816627 0 5.261637774 1.8625326734 0.7640928276 0 -1.230772882 -1.9362356798 -0.0961614041 0 1.5305827539 -2.2860102449 -0.4190906762 0 -3.2047790706 -0.072300249 0.4537211213 0 3.9806861589 -1.0009118385 -0.3273271964 0 -1.211998272 -0.6883080204 -0.7303890331 0 1.8033459389 -1.3706574263 0.6043975593 0 -2.2477573035 -2.2411244244 0.8122912362 0 2.4986616982 -2.5547844397 -1.3909639768 0 -2.1973384424 0.2507927496 -0.4486006584 0 3.0293108555 -0.7158361667 0.6468926134 0 -3.2480549079 -1.3090738362 1.0846615318 0 3.7347943702 -1.9129427311 -1.3423540733 0 -6.1232302423 0.2485033097 2.9976719594 0 -5.809816903 3.3898789078 -0.0564899574 0 7.7713169044 0.6953454349 -1.9622754714 0 5.2933014767 3.3100952005 0.9243106398 0 -0.4293062291 -0.4463128468 -1.4388527959 0 1.0607947312 -1.1619054753 1.3646879158 0 -2.2615207383 -3.1992162325 1.3179248946 0 2.2909005371 -3.25254677 -2.1935144259 0 -2.1990577109 1.2220404408 -0.9275467577 0 3.2519898786 -0.0013577528 1.4295275484 0 -4.0372377922 -1.535399182 1.7907418471 0 4.4945242866 -2.1031521043 -2.0900198268 0 -6.5684686019 -0.5592765967 3.5735523027 0 -6.5970518175 1.1989357594 3.2428173281 0 -5.048992056 0.2940805456 3.1783334062 0 -6.1311564134 3.2643811704 -1.0915639315 0 -6.303489148 4.2511457498 0.3873968779 0 -4.7264982989 3.5028845595 -0.0002576219 0 7.5194494974 -0.353830348 -2.1242277525 0 7.4987033154 1.2948049053 -2.8317379002 0 8.8330649288 0.7991432652 -1.7508992788 0 5.1099679286 3.4887616069 1.9813141307 0 6.2727343561 3.6974212384 0.64034367 0 4.5082553641 3.77004216 0.3227682683