Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Malathion CONF630 octanol EM64L-G16RevC.01 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 87 87 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C10H19O6PS2)] C1[X(C10H19O6PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 311.20716099999987 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3088,-1.2828,.0494;-2.1628,1.6048,1.6921;-2.543,.3925,.2493;.5173,1.4146,-.9022;3.5175,-2.1376,1.2555;-3.973,-.3296,.2752;-2.5245,.9903,-1.2306;1.2812,-.4632,-1.8532;3.003,-.0179,.7523;.3471,-.557,.3521;1.2847,-1.6918,.7268;.7879,.1265,-.9258;2.6883,-1.1733,.9073;.8321,2.2059,-2.0621;4.9137,-1.8311,1.4268;2.2925,2.5907,-2.0993;5.6491,-1.7919,.1081;-4.5065,-.8667,1.489;-3.011,2.3103,-1.5035;.2594,.1573,1.1725;.9538,-2.1597,1.6568;1.2957,-2.4774,-.0333;.5302,1.6796,-2.9689;.2055,3.0909,-1.9643;5.0291,-.8976,1.9792;5.2915,-2.6379,2.0528;2.5885,3.11,-1.1875;2.457,3.2702,-2.9365;2.9462,1.7305,-2.2379;5.5313,-2.7267,-.4407;6.7136,-1.6531,.3016;5.319,-.9708,-.5276;-3.8803,-1.6712,1.8784;-5.487,-1.2684,1.2459;-4.6126,-.0929,2.2493;-4.0859,2.3756,-1.3322;-2.8046,2.5022,-2.5532;-2.5017,3.0551,-.8924; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489477/Gau-3476830.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489477/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Malathion CONF630 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 31 16 16 16 16 16 16 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 31.9720718 31.9720718 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 6 7 12 14 13 15 18 19 12 13 11 12 20 13 21 22 16 23 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.0903 1.8332 1.9225 1.6022 1.5962 1.3164 1.439 1.3186 1.4397 1.4306 1.433 1.2046 1.2075 1.519 1.5147 1.0914 1.5071 1.0924 1.0931 1.5107 1.091 1.0888 1.5104 1.0909 1.0888 1.0903 1.0907 1.0893 1.0904 1.0909 1.0896 1.0914 1.0872 1.09 1.0904 1.0869 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 2 2 6 12 13 3 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 8 5 5 9 4 4 4 16 16 23 5 5 5 17 17 25 14 14 14 27 27 28 15 15 15 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 6 7 6 7 7 14 15 18 19 11 12 20 12 20 20 13 21 22 21 22 22 8 10 10 9 11 11 16 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 101.5501 117.4147 99.6318 101.8096 116.6526 117.2141 101.1917 118.5966 119.0525 121.0509 121.1734 107.6105 107.593 108.0974 111.4453 110.6803 111.2362 110.325 110.0572 111.808 109.1179 108.7372 106.694 125.2361 111.507 123.2117 124.7322 111.4479 123.8198 111.8025 110.1321 104.3987 111.7091 110.5759 107.9104 111.9545 110.1833 104.3117 111.6195 110.628 107.8255 111.2971 108.871 112.4644 107.7131 108.6364 107.6864 111.3806 108.8773 112.4224 107.6842 108.6467 107.6535 111.436 106.5819 111.2019 108.9606 109.2861 109.3011 111.096 106.3807 111.3501 109.1704 109.375 109.3986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 3 3 3 1 2 7 1 2 6 14 14 12 12 12 15 15 13 13 13 3 3 3 3 3 3 1 1 1 12 12 12 20 20 20 1 1 11 11 20 20 10 10 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 3 3 10 10 10 6 6 6 7 7 7 12 12 14 14 14 13 13 15 15 15 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 6 7 11 12 20 18 18 18 19 19 19 8 10 16 23 24 9 11 17 25 26 33 34 35 36 37 38 13 21 22 13 21 22 13 21 22 4 8 4 8 4 8 5 9 5 9 5 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -42.1882 -169.0996 87.214 160.2644 -79.5329 40.6913 84.167 -43.2573 -171.6401 -166.5431 -37.0151 91.0052 -0.3191 -177.9306 -80.9902 43.8268 159.4389 -2.2278 177.8848 -81.1375 43.7116 159.2028 -62.9468 178.2946 59.2544 -66.296 175.0015 55.8841 176.5287 -63.0042 55.3858 58.7933 179.2605 -62.3495 -65.5557 54.9115 173.3015 96.0741 -81.5942 -146.18 36.1517 -22.1444 160.1873 178.9366 -0.952 57.9075 -121.9811 -58.1085 122.0029 -55.6777 -174.2552 66.4856 -179.6134 61.8091 -57.4501 60.1867 -58.3908 -177.65 -55.9621 -174.5582 66.2456 179.9884 61.3923 -57.8039 59.9202 -58.6759 -177.8721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 575 A 556 A 878 575 2106.3232723082 38 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= 556 RedAO= T EigKep= 3.96D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 Berny optimization. local minimum Step number 30 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00178 0.00305 0.00354 0.00489 0.00592 0.00650 0.00764 0.01030 0.01136 0.01237 0.01709 0.02484 0.02719 0.02778 0.04298 0.04460 0.05065 0.05107 0.05144 0.05389 0.05439 0.05485 0.05628 0.05680 0.05709 0.05876 0.05895 0.05929 0.08297 0.09357 0.10191 0.10205 0.10705 0.10751 0.11489 0.11747 0.12180 0.12933 0.12982 0.13791 0.13870 0.14849 0.15550 0.15857 0.15874 0.15966 0.15984 0.15998 0.16003 0.16005 0.16018 0.16079 0.16180 0.16320 0.18271 0.19608 0.20010 0.20609 0.21632 0.21882 0.22342 0.22843 0.23854 0.24100 0.24711 0.24970 0.25164 0.25398 0.25908 0.27637 0.28643 0.30546 0.31081 0.31448 0.31835 0.33522 0.34301 0.34493 0.34602 0.34655 0.34667 0.34717 0.34740 0.34748 0.34764 0.34774 0.34782 0.34825 0.34852 0.34883 0.34936 0.35023 0.35139 0.35259 0.35524 0.37368 0.39752 0.40316 0.40912 0.42318 0.43977 0.47316 0.51431 0.59233 0.62733 0.97875 1.02235 -9.04208866e-10 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 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 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 4.02035 3.51787 3.68609 3.05423 3.03535 2.51168 2.76133 2.52298 2.76623 2.74668 2.74725 2.29316 2.29501 2.88431 2.87791 2.05795 2.85893 2.06531 2.06514 2.86326 2.06145 2.05848 2.86344 2.06136 2.05893 2.06542 2.06748 2.06313 2.06568 2.06755 2.06351 2.06375 2.05683 2.06150 2.06309 2.05653 2.06121 1.77734 2.05642 1.74489 1.77552 2.02886 2.04764 1.75900 2.06016 2.05735 2.13499 2.13332 1.87963 1.89191 1.88100 1.95346 1.93626 1.91918 1.93776 1.92958 1.94802 1.88523 1.88587 1.87489 2.18434 1.93606 2.16231 2.17240 1.93756 2.17320 1.93510 1.89430 1.80962 1.96064 1.95072 1.90679 1.93589 1.89655 1.80985 1.95747 1.95139 1.90636 1.93083 1.90610 1.94042 1.89242 1.89977 1.89330 1.93261 1.90547 1.94059 1.89115 1.90147 1.89144 1.93150 1.84010 1.92215 1.91869 1.92546 1.92437 1.92607 1.83807 1.92364 1.92272 1.92679 1.92484 -0.79019 -3.00514 1.47462 2.82874 -1.33776 0.73874 1.51462 -0.71869 -2.95166 -2.90518 -0.63489 1.58577 0.04126 -3.06828 -1.45861 0.70276 2.72864 -0.03238 3.11605 -1.43382 0.72562 2.75211 -1.00043 -3.07427 1.13319 -1.05902 -3.13365 1.07364 -3.12896 -1.03686 1.04895 1.07643 -3.11465 -1.02884 -1.07437 1.01773 3.10355 1.64865 -1.46138 -2.56402 0.60914 -0.40360 2.76956 -3.09139 0.05705 1.07347 -2.06128 -0.94977 2.19867 -0.99711 -3.07869 1.11592 -3.12003 1.08158 -1.00700 1.01252 -1.06906 3.12555 -1.00245 -3.08316 1.11406 -3.12660 1.07588 -1.01009 1.00837 -1.07233 3.12488 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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-0.00078 0.00040 -0.00038 0.00066 -0.00044 -0.00009 0.00052 0.00094 -0.00026 0.00119 0.00027 -0.00094 -0.00022 0.00004 -0.00004 0.00027 -0.00027 0.00049 -0.00043 -0.00000 -0.00012 0.00042 -0.00027 -0.00004 0.00014 -0.00010 -0.00011 0.00016 0.00018 -0.00002 -0.00019 0.00000 0.00017 0.00000 0.00002 -0.00006 -0.00009 -0.00004 -0.00003 -0.00005 -0.00000 0.00010 -0.00010 0.00009 -0.00005 -0.00005 -0.00000 0.00003 0.00004 0.00003 0.00018 -0.00009 -0.00002 -0.00001 0.00001 -0.00007 0.00011 0.00001 0.00012 -0.00014 -0.00014 0.00005 -0.00920 -0.00977 -0.01026 0.00585 0.00525 0.00610 0.00473 0.00433 0.00405 0.00959 0.00887 0.00968 -0.00457 -0.00557 0.00318 0.00319 0.00336 -0.00036 -0.00104 0.00113 0.00117 0.00115 0.00008 0.00005 0.00020 -0.00108 -0.00097 -0.00111 -0.00160 -0.00084 -0.00083 -0.00233 -0.00157 -0.00157 -0.00155 -0.00079 -0.00078 0.01250 0.01151 0.01237 0.01139 0.01146 0.01047 -0.00458 -0.00526 -0.00521 -0.00589 -0.00524 -0.00592 -0.00104 -0.00111 -0.00119 -0.00116 -0.00123 -0.00131 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0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00035 0.00037 0.00038 -0.00019 -0.00017 -0.00019 0.00001 0.00002 0.00003 -0.00068 -0.00064 -0.00066 0.00015 0.00017 -0.00019 -0.00020 -0.00019 0.00000 0.00001 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 0.00012 0.00011 0.00012 0.00009 0.00008 0.00008 0.00010 0.00010 0.00010 0.00008 0.00007 0.00007 -0.00041 -0.00039 -0.00041 -0.00039 -0.00038 -0.00036 0.00005 0.00006 0.00005 0.00006 0.00006 0.00007 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 4.02036 3.51786 3.68609 3.05423 3.03534 2.51167 2.76133 2.52298 2.76622 2.74667 2.74725 2.29317 2.29501 2.88430 2.87791 2.05795 2.85892 2.06531 2.06514 2.86326 2.06145 2.05848 2.86345 2.06136 2.05893 2.06542 2.06748 2.06313 2.06568 2.06755 2.06351 2.06375 2.05683 2.06150 2.06309 2.05653 2.06122 1.77739 2.05643 1.74488 1.77554 2.02884 2.04765 1.75899 2.06019 2.05736 2.13500 2.13326 1.87962 1.89189 1.88098 1.95349 1.93627 1.91917 1.93777 1.92958 1.94802 1.88522 1.88588 1.87488 2.18434 1.93605 2.16232 2.17240 1.93756 2.17320 1.93510 1.89431 1.80961 1.96063 1.95072 1.90679 1.93588 1.89655 1.80986 1.95747 1.95139 1.90637 1.93083 1.90611 1.94041 1.89242 1.89977 1.89330 1.93261 1.90547 1.94058 1.89116 1.90147 1.89144 1.93149 1.84010 1.92215 1.91869 1.92546 1.92437 1.92607 1.83808 1.92365 1.92272 1.92678 1.92482 -0.78985 -3.00476 1.47500 2.82856 -1.33792 0.73855 1.51464 -0.71867 -2.95164 -2.90586 -0.63553 1.58510 0.04141 -3.06811 -1.45880 0.70257 2.72845 -0.03238 3.11606 -1.43387 0.72556 2.75205 -1.00048 -3.07433 1.13313 -1.05890 -3.13354 1.07376 -3.12887 -1.03678 1.04903 1.07654 -3.11455 -1.02874 -1.07429 1.01780 3.10361 1.64824 -1.46177 -2.56443 0.60875 -0.40397 2.76921 -3.09134 0.05711 1.07352 -2.06122 -0.94972 2.19873 -0.99714 -3.07873 1.11589 -3.12006 1.08154 -1.00703 1.01249 -1.06910 3.12552 -1.00251 -3.08323 1.11399 -3.12666 1.07581 -1.01015 1.00830 -1.07241 3.12481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002696 0.000639 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.160053e-09 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 6 7 12 14 13 15 18 19 12 13 11 12 20 13 21 22 16 23 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.1275 1.8616 1.9506 1.6162 1.6062 1.3291 1.4612 1.3351 1.4638 1.4535 1.4538 1.2135 1.2145 1.5263 1.5229 1.089 1.5129 1.0929 1.0928 1.5152 1.0909 1.0893 1.5153 1.0908 1.0895 1.093 1.0941 1.0918 1.0931 1.0941 1.092 1.0921 1.0884 1.0909 1.0917 1.0883 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 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 3 1 1 1 2 2 6 12 13 3 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 8 5 5 9 4 4 4 16 16 23 5 5 5 17 17 25 14 14 14 27 27 28 15 15 15 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 6 7 6 7 7 14 15 18 19 11 12 20 12 20 20 13 21 22 21 22 22 8 10 10 9 11 11 16 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 101.834 117.8239 99.9748 101.7299 116.245 117.3211 100.7834 118.0387 117.8777 122.3257 122.23 107.6948 108.3987 107.7731 111.9252 110.9392 109.9606 111.0255 110.5567 111.6134 108.0155 108.0525 107.423 125.1534 110.9282 123.8913 124.4695 111.0139 124.5153 110.8728 108.5356 103.6836 112.3364 111.768 109.2509 110.9183 108.6641 103.697 112.1546 111.8063 109.2264 110.6283 109.2117 111.1781 108.4276 108.8488 108.4782 110.7303 109.1755 111.1876 108.3551 108.9461 108.3715 110.6666 105.4299 110.131 109.9327 110.3207 110.258 110.3554 105.3138 110.2167 110.1636 110.3967 110.2849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 3 3 3 1 2 7 1 2 6 14 14 12 12 12 15 15 13 13 13 3 3 3 3 3 3 1 1 1 12 12 12 20 20 20 1 1 11 11 20 20 10 10 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 3 3 10 10 10 6 6 6 7 7 7 12 12 14 14 14 13 13 15 15 15 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 6 7 11 12 20 18 18 18 19 19 19 8 10 16 23 24 9 11 17 25 26 33 34 35 36 37 38 13 21 22 13 21 22 13 21 22 4 8 4 8 4 8 5 9 5 9 5 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -45.2748 -172.1817 84.4895 162.0751 -76.6479 42.3266 86.7814 -41.178 -169.1179 -166.4545 -36.3764 90.8578 2.3642 -175.7994 -83.5722 40.2655 156.3397 -1.8553 178.5367 -82.1519 41.5751 157.684 -57.3203 -176.1429 64.9271 -60.6773 -179.5451 61.5152 -179.2764 -59.4078 60.1006 61.6751 -178.4563 -58.9479 -61.5569 58.3117 177.8201 94.4604 -83.7308 -146.9076 34.9011 -23.1245 158.6843 -177.1238 3.2685 61.5051 -118.1027 -54.4179 125.9743 -57.1305 -176.396 63.9374 -178.7646 61.9698 -57.6968 58.0129 -61.2527 179.0807 -57.436 -176.6518 63.8312 -179.1408 61.6434 -57.8736 57.7755 -61.4403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0440617269 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3088,-1.2828,.0494;-2.1628,1.6048,1.6921;-2.543,.3925,.2493;.5173,1.4146,-.9022;3.5175,-2.1376,1.2555;-3.973,-.3296,.2752;-2.5245,.9903,-1.2306;1.2812,-.4631,-1.8532;3.003,-.0179,.7523;.3471,-.557,.3521;1.2847,-1.6918,.7268;.7879,.1265,-.9258;2.6883,-1.1733,.9073;.8321,2.2059,-2.0621;4.9137,-1.8311,1.4268;2.2925,2.5907,-2.0993;5.6491,-1.7919,.1081;-4.5065,-.8667,1.489;-3.011,2.3103,-1.5035;.2594,.1573,1.1725;.9538,-2.1597,1.6568;1.2957,-2.4774,-.0333;.5302,1.6796,-2.9689;.2055,3.0909,-1.9643;5.0291,-.8976,1.9792;5.2915,-2.6379,2.0528;2.5885,3.11,-1.1875;2.457,3.2702,-2.9365;2.9462,1.7305,-2.2379;5.5313,-2.7267,-.4407;6.7136,-1.6531,.3016;5.319,-.9708,-.5276;-3.8803,-1.6712,1.8784;-5.487,-1.2684,1.2459;-4.6126,-.0929,2.2493;-4.0859,2.3756,-1.3322;-2.8046,2.5022,-2.5532;-2.5017,3.0551,-.8924; 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0.4637427 0.1644364 0.1386402 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 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= 556 RedAO= T EigKep= 4.33D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 -7.32200943e-02 -3.39118600e-01 1.35815033e-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 16 16 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002311899 -0.011559836 -0.000708793 0.002074559 0.010131694 0.011590807 0.002691017 -0.002687666 -0.003243992 -0.004443896 0.007015388 0.007528168 -0.001090436 -0.012628091 0.002606969 -0.005391628 0.000503073 -0.006433120 0.001602088 -0.002562476 -0.004223873 0.006734692 -0.007010471 -0.013300855 0.005266468 0.012946729 -0.000624947 0.001924619 0.001785295 0.003079356 -0.001648313 -0.003623750 0.001821029 -0.001823724 -0.001844325 0.007049916 -0.008523843 -0.002039618 -0.001068427 -0.000070364 0.007505837 -0.008948538 0.011515891 0.001394887 0.003795375 0.003889242 0.000990010 -0.000591742 0.002218564 0.000651899 -0.003446248 -0.007140428 -0.005729084 0.010411830 -0.004035875 0.010950429 -0.004973718 0.000979423 0.000031944 -0.002155606 0.001206902 0.000004428 0.000842203 0.001433569 0.000520376 -0.000685154 -0.000290232 -0.002844030 0.000933873 -0.001193286 0.000302622 0.001461873 -0.002590138 0.001436965 -0.000410626 -0.000833264 -0.001440039 0.000558083 -0.000427371 0.000337814 0.002230305 -0.000022874 0.001548808 -0.002092485 -0.000274988 -0.002427957 0.000568856 -0.001198425 -0.002022562 -0.000323643 0.002289322 0.000331221 0.000819818 -0.002062186 0.001371835 -0.000111007 0.001762850 -0.000706589 -0.000690550 -0.001099660 -0.000151499 -0.001573493 -0.000093491 0.001753542 0.000014566 -0.001655456 -0.001268747 0.000806836 0.000893036 -0.000866222 -0.001524817 0.001739535 -0.000101833 0.001011771 0.013300855 0.004394059 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1982.06190620802 -1982.06238244301 -0.000476234991 -1982.06238519210 -0.000002749095 -1982.06238795448 -0.000002762382 -1982.06238848205 -0.000000527561 -1982.06238852653 -0.000000044486 -1982.06238853188 -0.000000005343 -1982.06238853265 -0.000000000779 -1982.06238853255 0.000000000106 -1982.06238853241 0.000000000136 -1982.06238853251 -0.000000000102 -1982.06238853 11 1.977071124941e+03 -8.852872914414e+03 2.809229975967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323948515 LenY= 11323617315 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) PT68347.500S 2024-09-25T00:26:04.000 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 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.045147 -0.113402 -0.488821 0.131813 -0.065077 0.010101 -0.072788 -0.258469 -0.296934 0.550275 -0.407959 -0.744399 -0.001421 -0.099795 -0.232796 -0.483108 -0.354005 -0.383853 -0.347460 0.288992 0.227056 0.249615 0.185225 0.179599 0.183403 0.177104 0.162489 0.161551 0.167265 0.157217 0.160399 0.162496 0.186660 0.190366 0.200862 0.195293 0.185644 0.191717 -0.00000 -88.87441 -88.81940 -77.19984 -19.17693 -19.17636 -19.16947 -19.16744 -19.12597 -19.12486 -10.31792 -10.31755 -10.23675 -10.22780 -10.22722 -10.22676 -10.22647 -10.19932 -10.16022 -10.15911 -7.96090 -7.90726 -6.68205 -5.92450 -5.92129 -5.91458 -5.87165 -5.86400 -5.86372 -4.84414 -4.84345 -4.84247 -1.12169 -1.11842 -1.08828 -1.04772 -1.03550 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2.30286 2.31466 2.34221 2.34791 2.40644 2.43450 2.44795 2.45714 2.46973 2.48814 2.48914 2.49582 2.49874 2.50483 2.50582 2.51207 2.52329 2.54731 2.55638 2.56785 2.58162 2.58859 2.59151 2.60125 2.60354 2.61212 2.62046 2.62792 2.63752 2.64717 2.66042 2.67103 2.68063 2.70281 2.71225 2.73030 2.76538 2.77086 2.77706 2.79448 2.80257 2.81434 2.84330 2.85861 2.86288 2.87905 2.88990 2.90071 2.91844 2.92308 2.93268 2.95929 2.97313 2.97525 2.98723 2.99759 3.01652 3.03457 3.05008 3.07076 3.08418 3.08967 3.10173 3.12173 3.14808 3.16633 3.18627 3.20428 3.22521 3.24020 3.26074 3.27909 3.29749 3.35991 3.37819 3.40876 3.44348 3.57692 3.58285 3.64832 3.67780 3.78040 3.78737 3.80715 3.81077 3.81521 3.81888 3.82181 3.82427 3.82752 3.85108 3.85874 3.96745 3.99146 3.99637 4.00993 4.08611 4.11809 4.11989 4.16209 4.23958 4.24976 4.28751 5.01901 5.03629 5.05667 5.06744 5.07777 5.09754 5.13062 5.14266 5.25969 5.27242 5.35056 5.38311 5.43610 5.48164 5.62067 5.62946 5.87373 5.89889 7.17183 7.96885 7.99609 13.95575 13.97478 13.99843 17.33508 17.37035 17.39542 17.44946 17.50406 17.53423 23.78711 23.82802 23.83133 23.85657 23.87387 23.90400 23.90954 23.92686 23.97502 23.98491 49.87998 49.88701 49.89507 49.90788 49.98895 50.03427 163.29921 189.16598 189.19720 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 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.047988 -0.076235 -0.552172 0.118896 -0.073795 -0.003474 -0.088908 -0.263177 -0.296287 0.567671 -0.419426 -0.733438 -0.019707 -0.103743 -0.213018 -0.479233 -0.358960 -0.366085 -0.330196 0.290476 0.228342 0.250164 0.187216 0.181680 0.184272 0.179541 0.163259 0.164202 0.167367 0.158181 0.161566 0.163381 0.189815 0.191890 0.201217 0.199423 0.188893 0.192411 -0.00000 -1.88868612e-01 -2.04096198e-01 -3.87149585e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4801 -0.5188 -0.0098 0.7069 -104.7724 -112.1548 -151.8079 -7.0182 5.4888 1.0044 18.1393 10.7569 -28.8962 -7.0182 5.4888 1.0044 70.5090 42.5138 -5.7613 -44.5348 -49.1666 2.0787 13.6665 -3.9689 -1.7761 -4.4658 -6019.7832 -2118.3733 -840.8523 -96.6901 140.5634 21.6552 -9.2480 53.5262 12.8268 -1382.7884 -1435.5697 -538.8494 -25.8881 44.9221 -33.5419 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1982.0623885 3.719E-9 3.103E-6 11.6810369,-2.2152599,-9.465777,-5.0259453,3.0738468,-15.7461357 C01 [X(C10H19O6P1S2)] -0.2244112 -0.1046326 0.1266225 0.000001251 -0.000001099 0.000004923 0.000002052 0.000007220 0.000001942 -0.000002538 0.000002957 -0.000001853 0.000001286 -0.000001470 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3053,-1.3245,.119;-2.1888,1.6416,1.7396;-2.5439,.3978,.2796;.5103,1.3961,-.875;3.5819,-2.2377,1.209;-4.0001,-.3034,.2763;-2.4877,.9811,-1.2159;1.3065,-.467,-1.8706;3.0618,-.0598,.9284;.3913,-.5989,.3651;1.3374,-1.742,.7224;.8061,.1012,-.9223;2.7419,-1.231,.9573;.757,2.2011,-2.0693;4.9926,-1.9138,1.4271;2.2029,2.6503,-2.1284;5.7194,-1.7461,.1081;-4.6319,-.7887,1.492;-2.9504,2.3196,-1.5439;.3293,.1235,1.1777;1.0042,-2.2454,1.6335;1.3785,-2.4933,-.0702;.4675,1.6193,-2.9455;.0763,3.0441,-1.957;5.0534,-1.0184,2.0471;5.369,-2.7668,1.991;2.4689,3.211,-1.2287;2.3422,3.3021,-2.996;2.8773,1.7972,-2.2246;5.631,-2.6501,-.5001;6.7806,-1.5644,.3031;5.3232,-.8992,-.4559;-3.9928,-1.5187,1.9934;-5.5556,-1.2646,1.1681;-4.8508,.0454,2.1601;-4.0105,2.4242,-1.3051;-2.7955,2.4226,-2.6162;-2.3638,3.0641,-1.004; Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Malathion CONF630 octanol EM64L-G16RevC.01 108 C1[X(C10H19O6PS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3053,-1.3245,.119;-2.1888,1.6416,1.7396;-2.5439,.3978,.2796;.5103,1.3961,-.875;3.5819,-2.2377,1.209;-4.0001,-.3034,.2763;-2.4877,.9811,-1.2159;1.3065,-.467,-1.8706;3.0618,-.0598,.9284;.3913,-.5989,.3651;1.3374,-1.742,.7224;.8061,.1012,-.9223;2.7419,-1.231,.9573;.757,2.2011,-2.0693;4.9926,-1.9138,1.4271;2.2029,2.6503,-2.1284;5.7194,-1.7461,.1081;-4.6319,-.7887,1.492;-2.9504,2.3196,-1.5439;.3293,.1235,1.1777;1.0042,-2.2454,1.6335;1.3785,-2.4933,-.0702;.4675,1.6193,-2.9455;.0763,3.0441,-1.957;5.0534,-1.0184,2.0471;5.369,-2.7668,1.991;2.4689,3.211,-1.2287;2.3422,3.3021,-2.996;2.8773,1.7972,-2.2246;5.631,-2.6501,-.5001;6.7806,-1.5644,.3031;5.3232,-.8992,-.4559;-3.9928,-1.5187,1.9934;-5.5556,-1.2646,1.1681;-4.8508,.0454,2.1601;-4.0105,2.4242,-1.3051;-2.7955,2.4226,-2.6162;-2.3638,3.0641,-1.004; Optimization Malathion CONF630 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 31 16 16 16 16 16 16 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 31.9720718 31.9720718 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 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 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: "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 1 1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 6 7 12 14 13 15 18 19 12 13 11 12 20 13 21 22 16 23 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.1275 1.8616 1.9506 1.6162 1.6062 1.3291 1.4612 1.3351 1.4638 1.4535 1.4538 1.2135 1.2145 1.5263 1.5229 1.089 1.5129 1.0929 1.0928 1.5152 1.0909 1.0893 1.5153 1.0908 1.0895 1.093 1.0941 1.0918 1.0931 1.0941 1.092 1.0921 1.0884 1.0909 1.0917 1.0883 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 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 3 1 1 1 2 2 6 12 13 3 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 8 5 5 9 4 4 4 16 16 23 5 5 5 17 17 25 14 14 14 27 27 28 15 15 15 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 6 7 6 7 7 14 15 18 19 11 12 20 12 20 20 13 21 22 21 22 22 8 10 10 9 11 11 16 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 101.834 117.8239 99.9748 101.7299 116.245 117.3211 100.7834 118.0387 117.8777 122.3257 122.23 107.6948 108.3987 107.7731 111.9252 110.9392 109.9606 111.0255 110.5567 111.6134 108.0155 108.0525 107.423 125.1534 110.9282 123.8913 124.4695 111.0139 124.5153 110.8728 108.5356 103.6836 112.3364 111.768 109.2509 110.9183 108.6641 103.697 112.1546 111.8063 109.2264 110.6283 109.2117 111.1781 108.4276 108.8488 108.4782 110.7303 109.1755 111.1876 108.3551 108.9461 108.3715 110.6666 105.4299 110.131 109.9327 110.3207 110.258 110.3554 105.3138 110.2167 110.1636 110.3967 110.2849 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 3 3 3 1 2 7 1 2 6 14 14 12 12 12 15 15 13 13 13 3 3 3 3 3 3 1 1 1 12 12 12 20 20 20 1 1 11 11 20 20 10 10 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 3 3 3 10 10 10 6 6 6 7 7 7 12 12 14 14 14 13 13 15 15 15 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 6 7 11 12 20 18 18 18 19 19 19 8 10 16 23 24 9 11 17 25 26 33 34 35 36 37 38 13 21 22 13 21 22 13 21 22 4 8 4 8 4 8 5 9 5 9 5 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 -45.2748 -172.1817 84.4895 162.0751 -76.6479 42.3266 86.7814 -41.178 -169.1179 -166.4545 -36.3764 90.8578 2.3642 -175.7994 -83.5722 40.2655 156.3397 -1.8553 178.5367 -82.1519 41.5751 157.684 -57.3203 -176.1429 64.9271 -60.6773 -179.5451 61.5152 -179.2764 -59.4078 60.1006 61.6751 -178.4563 -58.9479 -61.5569 58.3117 177.8201 94.4604 -83.7308 -146.9076 34.9011 -23.1245 158.6843 -177.1238 3.2685 61.5051 -118.1027 -54.4179 125.9743 -57.1305 -176.396 63.9374 -178.7646 61.9698 -57.6968 58.0129 -61.2527 179.0807 -57.436 -176.6518 63.8312 -179.1408 61.6434 -57.8736 57.7755 -61.4403 179.0427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00147 0.00173 0.00236 0.00244 0.00247 0.00474 0.00569 0.00592 0.00622 0.00648 0.01039 0.01846 0.02107 0.02630 0.03713 0.03990 0.04179 0.04331 0.04343 0.04451 0.04460 0.04526 0.04545 0.05150 0.05328 0.05359 0.06025 0.06055 0.07239 0.07892 0.08333 0.08345 0.08359 0.08401 0.09440 0.09533 0.10073 0.10590 0.11199 0.11817 0.12339 0.12354 0.12415 0.12430 0.12555 0.12729 0.13123 0.13138 0.13223 0.13794 0.14867 0.15494 0.16334 0.16491 0.16504 0.17020 0.18098 0.18701 0.18788 0.18886 0.19014 0.19268 0.19948 0.20933 0.21938 0.22065 0.22330 0.23488 0.23863 0.24374 0.24530 0.26219 0.29191 0.29495 0.29721 0.30381 0.31586 0.32072 0.32179 0.33437 0.33457 0.33525 0.33592 0.33609 0.33717 0.33781 0.33822 0.33862 0.34190 0.34284 0.34328 0.34341 0.34363 0.34404 0.34958 0.35070 0.35118 0.35322 0.35382 0.36223 0.36449 0.37943 0.39657 0.46484 0.47847 0.81839 0.82005 Angle between quadratic step and forces= 72.44 degrees. 1 2 0.00040039 0.00000007 0.00000005 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 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 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 4.02035 3.51787 3.68609 3.05423 3.03535 2.51168 2.76133 2.52298 2.76623 2.74668 2.74725 2.29316 2.29501 2.88431 2.87791 2.05795 2.85893 2.06531 2.06514 2.86326 2.06145 2.05848 2.86344 2.06136 2.05893 2.06542 2.06748 2.06313 2.06568 2.06755 2.06351 2.06375 2.05683 2.06150 2.06309 2.05653 2.06121 1.77734 2.05642 1.74489 1.77552 2.02886 2.04764 1.75900 2.06016 2.05735 2.13499 2.13332 1.87963 1.89191 1.88100 1.95346 1.93626 1.91918 1.93776 1.92958 1.94802 1.88523 1.88587 1.87489 2.18434 1.93606 2.16231 2.17240 1.93756 2.17320 1.93510 1.89430 1.80962 1.96064 1.95072 1.90679 1.93589 1.89655 1.80985 1.95747 1.95139 1.90636 1.93083 1.90610 1.94042 1.89242 1.89977 1.89330 1.93261 1.90547 1.94059 1.89115 1.90147 1.89144 1.93150 1.84010 1.92215 1.91869 1.92546 1.92437 1.92607 1.83807 1.92364 1.92272 1.92679 1.92484 -0.79019 -3.00514 1.47462 2.82874 -1.33776 0.73874 1.51462 -0.71869 -2.95166 -2.90518 -0.63489 1.58577 0.04126 -3.06828 -1.45861 0.70276 2.72864 -0.03238 3.11605 -1.43382 0.72562 2.75211 -1.00043 -3.07427 1.13319 -1.05902 -3.13365 1.07364 -3.12896 -1.03686 1.04895 1.07643 -3.11465 -1.02884 -1.07437 1.01773 3.10355 1.64865 -1.46138 -2.56402 0.60914 -0.40360 2.76956 -3.09139 0.05705 1.07347 -2.06128 -0.94977 2.19867 -0.99711 -3.07869 1.11592 -3.12003 1.08158 -1.00700 1.01252 -1.06906 3.12555 -1.00245 -3.08316 1.11406 -3.12660 1.07588 -1.01009 1.00837 -1.07233 3.12488 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00005 0.00003 0.00003 0.00003 -0.00030 -0.00029 -0.00031 -0.00030 -0.00029 -0.00028 0.00012 0.00012 0.00011 0.00011 0.00011 0.00011 -0.00013 -0.00014 -0.00013 -0.00012 -0.00014 -0.00013 -0.00013 -0.00015 -0.00014 -0.00012 -0.00014 -0.00013 -0.00012 -0.00013 -0.00013 -0.00013 -0.00014 -0.00013 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 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 0.00004 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00015 0.00017 0.00018 -0.00007 -0.00007 -0.00007 0.00011 0.00012 0.00011 -0.00044 -0.00041 -0.00041 0.00008 0.00009 -0.00021 -0.00023 -0.00021 -0.00001 -0.00001 -0.00005 -0.00006 -0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00003 0.00003 0.00003 -0.00030 -0.00029 -0.00031 -0.00030 -0.00029 -0.00028 0.00012 0.00012 0.00011 0.00011 0.00011 0.00011 -0.00013 -0.00014 -0.00013 -0.00012 -0.00014 -0.00013 -0.00013 -0.00015 -0.00014 -0.00012 -0.00014 -0.00013 -0.00012 -0.00013 -0.00013 -0.00013 -0.00014 -0.00013 4.02036 3.51786 3.68610 3.05423 3.03535 2.51168 2.76133 2.52298 2.76622 2.74666 2.74724 2.29316 2.29501 2.88431 2.87791 2.05795 2.85892 2.06531 2.06514 2.86327 2.06144 2.05848 2.86345 2.06135 2.05893 2.06542 2.06748 2.06313 2.06567 2.06755 2.06351 2.06375 2.05683 2.06150 2.06309 2.05653 2.06122 1.77738 2.05643 1.74487 1.77553 2.02885 2.04765 1.75900 2.06018 2.05736 2.13500 2.13329 1.87962 1.89192 1.88098 1.95347 1.93627 1.91918 1.93776 1.92959 1.94801 1.88522 1.88587 1.87488 2.18434 1.93606 2.16232 2.17240 1.93756 2.17320 1.93508 1.89432 1.80962 1.96063 1.95073 1.90680 1.93588 1.89655 1.80986 1.95746 1.95139 1.90637 1.93083 1.90611 1.94040 1.89243 1.89977 1.89330 1.93261 1.90547 1.94057 1.89117 1.90147 1.89144 1.93149 1.84010 1.92216 1.91869 1.92545 1.92437 1.92607 1.83808 1.92366 1.92271 1.92678 1.92482 -0.79005 -3.00497 1.47480 2.82867 -1.33783 0.73866 1.51473 -0.71858 -2.95155 -2.90562 -0.63529 1.58535 0.04135 -3.06819 -1.45882 0.70254 2.72843 -0.03239 3.11604 -1.43388 0.72556 2.75205 -1.00045 -3.07429 1.13317 -1.05904 -3.13367 1.07362 -3.12892 -1.03681 1.04900 1.07648 -3.11460 -1.02879 -1.07434 1.01776 3.10358 1.64834 -1.46167 -2.56433 0.60884 -0.40389 2.76928 -3.09127 0.05716 1.07357 -2.06117 -0.94966 2.19878 -0.99724 -3.07884 1.11579 -3.12015 1.08144 -1.00713 1.01239 -1.06921 3.12541 -1.00257 -3.08329 1.11393 -3.12672 1.07575 -1.01021 1.00825 -1.07248 3.12475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001733 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.719590e-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 1 1 2 3 3 4 4 5 5 6 7 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 3 10 3 6 7 12 14 13 15 18 19 12 13 11 12 20 13 21 22 16 23 24 17 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.1275 1.8616 1.9506 1.6162 1.6062 1.3291 1.4612 1.3351 1.4638 1.4535 1.4538 1.2135 1.2145 1.5263 1.5229 1.089 1.5129 1.0929 1.0928 1.5152 1.0909 1.0893 1.5153 1.0908 1.0895 1.093 1.0941 1.0918 1.0931 1.0941 1.092 1.0921 1.0884 1.0909 1.0917 1.0883 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 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 3 1 1 1 2 2 6 12 13 3 3 1 1 1 11 11 12 10 10 10 13 13 21 4 4 8 5 5 9 4 4 4 16 16 23 5 5 5 17 17 25 14 14 14 27 27 28 15 15 15 30 30 31 6 6 6 33 33 34 7 7 7 36 36 37 1 3 3 3 3 3 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 10 2 6 7 6 7 7 14 15 18 19 11 12 20 12 20 20 13 21 22 21 22 22 8 10 10 9 11 11 16 23 24 23 24 24 17 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 101.834 117.8239 99.9748 101.7299 116.245 117.3211 100.7834 118.0387 117.8777 122.3257 122.23 107.6948 108.3987 107.7731 111.9252 110.9392 109.9606 111.0255 110.5567 111.6134 108.0155 108.0525 107.423 125.1534 110.9282 123.8913 124.4695 111.0139 124.5153 110.8728 108.5356 103.6836 112.3364 111.768 109.2509 110.9183 108.6641 103.697 112.1546 111.8063 109.2264 110.6283 109.2117 111.1781 108.4276 108.8488 108.4782 110.7303 109.1755 111.1876 108.3551 108.9461 108.3715 110.6666 105.4299 110.131 109.9327 110.3207 110.258 110.3554 105.3138 110.2167 110.1636 110.3967 110.2849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 3 3 3 1 2 7 1 2 6 14 14 12 12 12 15 15 13 13 13 3 3 3 3 3 3 1 1 1 12 12 12 20 20 20 1 1 11 11 20 20 10 10 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 3 3 3 10 10 10 6 6 6 7 7 7 12 12 14 14 14 13 13 15 15 15 18 18 18 19 19 19 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 6 7 11 12 20 18 18 18 19 19 19 8 10 16 23 24 9 11 17 25 26 33 34 35 36 37 38 13 21 22 13 21 22 13 21 22 4 8 4 8 4 8 5 9 5 9 5 9 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 -45.2748 -172.1817 84.4895 162.0751 -76.6479 42.3266 86.7814 -41.178 -169.1179 -166.4545 -36.3764 90.8578 2.3642 -175.7994 -83.5722 40.2655 156.3397 -1.8553 178.5367 -82.1519 41.5751 157.684 -57.3203 -176.1429 64.9271 -60.6773 -179.5451 61.5152 -179.2764 -59.4078 60.1006 61.6751 -178.4563 -58.9479 -61.5569 58.3117 177.8201 94.4604 -83.7308 -146.9076 34.9011 -23.1245 158.6843 -177.1238 3.2685 61.5051 -118.1027 -54.4179 125.9743 -57.1305 -176.396 63.9374 -178.7646 61.9698 -57.6968 58.0129 -61.2527 179.0807 -57.436 -176.6518 63.8312 -179.1408 61.6434 -57.8736 57.7755 -61.4403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 575 A 556 A 556 878 575 87 87 2084.5498490729 38 38 38 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 -0.0440709334 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.493551 0.000000 2.127478 1.950592 0.000000 3.418481 3.765862 3.414376 0.000000 5.089803 6.973636 6.733077 5.194439 0.000000 2.886098 3.034014 1.616229 4.955553 7.880222 0.000000 2.914721 3.043167 1.606238 3.045761 7.285622 2.482664 0.000000 3.393310 5.449472 4.494033 2.257522 4.218562 5.726706 4.113544 0.000000 4.618001 5.578670 5.661614 3.447008 2.256722 7.096130 6.039732 3.328860 0.000000 1.861576 3.683240 3.100971 2.352003 3.684778 4.402249 3.644785 2.419273 2.781986 0.000000 2.742686 4.991793 4.454142 3.617163 2.349451 5.545992 5.079765 2.889670 2.417830 1.526311 0.000000 2.752164 4.292759 3.571361 1.329122 4.209243 4.969840 3.421888 1.213489 2.922191 1.522926 2.526819 0.000000 4.134107 5.759810 5.572365 3.903678 1.335104 6.839481 6.079832 3.262011 1.214466 2.505070 1.512879 3.009103 0.000000 4.633697 4.847555 4.434556 1.461234 6.199183 5.865496 3.570009 2.731348 4.405639 3.728220 4.866084 2.393253 4.987873 0.000000 6.459261 8.019471 7.966134 6.028816 1.463824 9.208004 8.445200 5.153224 2.722946 4.901951 3.726473 5.206459 2.398530 6.862789 0.000000 5.758167 5.938473 5.779606 2.451252 6.077217 7.278948 5.061655 3.253913 4.174466 4.478406 5.307426 3.147030 4.987607 1.515172 6.423069 0.000000 7.037336 8.756610 8.538600 6.162365 2.454119 9.827453 8.749134 5.002545 3.252608 5.456258 4.424847 5.349319 3.138816 6.704236 1.515269 6.057768 0.000000 3.638455 3.454904 2.690193 6.067775 8.345357 1.453480 3.880975 6.831806 7.748633 5.151529 6.093713 6.015924 7.406310 7.117679 9.690250 8.464450 10.487160 0.000000 4.330281 3.438244 2.680336 3.643734 8.427238 3.360832 1.453781 5.098327 6.922448 4.830009 6.326048 4.406685 7.159939 3.746309 9.478442 5.196794 9.717246 4.658956 0.000000 2.426744 2.993539 3.022705 2.421970 4.019401 4.442770 3.794751 3.255058 2.749986 1.089020 2.168789 2.153510 2.775557 3.878459 5.095068 4.563481 5.804552 5.054068 4.794432 0.000000 2.911233 5.031439 4.626879 4.449398 2.612435 5.536811 5.542770 3.941102 3.083526 2.166924 1.092913 3.475285 2.122734 5.791635 4.007548 6.289406 4.980933 5.822952 6.824527 2.504956 0.000000 2.933346 5.753116 4.885251 4.065562 2.560499 5.817664 5.322714 2.711482 3.122896 2.180063 1.092826 2.790143 2.123147 5.139998 3.954664 5.601078 4.408344 6.439751 6.638927 3.083059 1.761809 0.000000 4.604304 5.385818 4.578445 2.082946 6.468017 5.834042 3.483141 2.492403 4.955457 3.985713 5.050638 2.552007 5.341194 1.090872 7.216593 2.177629 6.944981 7.175880 3.759917 4.388317 6.015895 5.100044 0.000000 5.030189 4.556629 4.344071 2.018626 7.085877 5.728013 3.373361 3.721371 5.183859 4.331550 5.628192 3.203715 5.820159 1.089299 7.759068 2.169442 7.684714 6.982310 3.139491 4.291892 6.459972 5.993151 1.777680 0.000000 6.651588 7.721352 7.927654 5.916721 2.086786 9.252706 8.456519 5.448962 2.477245 4.973924 4.010815 5.301887 2.564349 6.765211 1.090824 6.246520 2.175448 9.703855 9.386042 4.937289 4.251227 4.490276 7.274129 7.570143 0.000000 7.080252 8.753123 8.692316 7.010709 2.021183 9.838098 9.276731 6.058399 3.712157 5.667485 4.348865 6.126359 3.213854 7.901621 1.089539 7.505884 2.170182 10.206782 10.372024 5.866304 4.410349 4.499638 8.223774 8.795718 1.777566 0.000000 6.052400 5.741799 5.942853 2.693528 6.072074 7.514251 5.435162 3.910445 3.962668 4.622975 5.442430 3.539794 4.958277 2.158056 6.299752 1.092976 6.076678 8.591902 5.501144 4.461157 6.333287 5.922003 3.080030 2.506537 5.941215 7.383163 0.000000 6.664240 6.761114 6.560345 3.389252 7.064587 7.995702 5.646555 4.067665 5.217356 5.506370 6.346614 4.111675 6.028013 2.140955 7.334498 1.094066 6.820979 9.247338 5.575356 5.619167 7.348284 6.563183 2.519671 2.505986 7.172831 8.418005 1.774139 0.000000 5.721154 6.434685 6.133450 2.754112 5.344803 7.613531 5.519708 2.778472 3.663889 4.316023 4.856217 2.977053 4.394651 2.164003 5.619767 1.091761 5.106310 8.768573 5.890528 4.568356 5.893791 5.029550 2.521584 3.077622 5.559697 6.694017 1.776952 1.773717 0.000000 7.088907 9.196980 8.759362 6.537115 2.699968 9.943258 8.922521 5.034460 3.918046 5.693011 4.555665 5.570272 3.533393 7.053515 2.159520 6.519033 1.093109 10.618838 9.971369 6.214167 5.111129 4.277063 7.132267 8.087056 3.079589 2.507480 6.699432 7.243945 5.507760 0.000000 8.091486 9.632839 9.528692 7.033391 3.392002 10.854203 9.730757 5.991238 4.060065 6.462084 5.462158 6.322214 4.104891 7.489345 2.140603 6.680671 1.094100 11.500369 10.639013 6.725543 5.966619 5.494019 7.780985 8.443509 2.514486 2.507430 6.613744 7.366572 5.738060 1.773465 0.000000 6.666922 8.228355 8.007115 5.348623 2.756031 9.370958 8.069886 4.280453 2.781134 5.008742 4.240897 4.650022 2.961473 5.750184 2.164359 5.013240 1.091961 10.144424 8.944080 5.352900 4.983158 4.272047 6.009851 6.732907 2.520250 3.078497 5.063392 5.743645 4.047385 1.778303 1.772717 0.000000 3.282432 3.647817 2.951174 6.082961 7.649099 2.103734 4.337503 6.642209 7.282228 4.766399 5.484263 5.844206 6.820038 7.273486 9.011981 8.529740 9.896175 1.092090 5.322819 4.694976 5.062396 5.836079 7.357636 7.278938 9.060222 9.444655 8.631725 9.395027 8.717025 10.005829 10.905310 9.652543 0.000000 4.378321 4.484228 3.552965 6.931770 9.189224 2.034476 4.487629 7.547033 8.704528 6.037720 6.923900 6.834181 8.300225 7.895657 10.571366 9.294486 11.334971 1.088426 5.195156 6.046372 6.648982 7.150173 7.843292 7.749211 10.648180 11.058018 9.495750 10.028448 9.591670 11.394872 12.370093 11.005419 1.785441 0.000000 4.314309 3.132209 2.996996 6.306925 8.787864 2.096207 4.225731 7.376995 8.008541 5.578228 6.599652 6.442332 7.792562 7.347234 10.063215 8.656205 10.915525 1.090897 4.743777 5.272943 6.309147 7.086805 7.538461 7.086522 9.961752 10.600942 8.665024 9.430228 9.056375 11.144950 11.888128 10.547267 1.791696 1.788008 0.000000 4.837237 3.633375 2.961197 4.656171 9.257338 3.152816 2.099887 6.078588 7.821524 5.595046 7.075927 5.361193 8.004587 4.833556 10.360510 6.271762 10.679896 4.304899 1.091739 5.503759 7.455699 7.399191 4.836507 4.184699 10.258779 11.215396 6.527484 6.632229 6.977182 10.925000 11.616485 9.944049 5.140685 4.702287 4.286260 0.000000 4.872609 4.466678 3.542442 3.874766 8.776158 4.153077 2.033099 5.072653 7.282447 5.307809 6.750656 4.607542 7.535290 3.601180 9.788138 5.027260 9.864250 5.528239 1.088269 5.426201 7.367987 6.933250 3.376543 3.011347 9.756584 10.715122 5.500981 5.226220 5.720595 10.060612 10.775861 9.034047 6.181881 5.961113 5.717335 1.787543 0.000000 4.651983 3.095375 2.964644 3.325585 8.267873 3.956748 2.097417 5.166320 6.552102 4.783552 6.307017 4.339779 6.954303 3.408738 9.209100 4.721253 9.471726 5.120288 1.090747 4.545299 6.818380 6.764698 3.724734 2.619771 8.999471 10.137311 4.840213 5.115783 5.528542 9.839882 10.332061 8.665924 5.713106 5.800259 5.030735 1.792111 1.788049 0.000000 C10H19O6PS2 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 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9539,-1.3119,-1.0015;-2.5206,-.3748,1.9771;-2.5801,-.4051,.0276;.1069,1.6907,.2416;4.0253,-1.7089,-.0236;-3.815,-1.2083,-.6374;-2.6982,1.0072,-.7284;1.3249,1.1359,-1.5763;2.973,-.037,1.0674;.512,-.6007,-.101;1.7198,-1.4799,-.4137;.7156,.8334,-.5714;2.9562,-.977,.2986;.1233,3.1072,-.1168;5.3142,-1.3308,.5582;1.4099,3.7646,.3395;5.9523,-.2029,-.2272;-4.2836,-2.4821,-.1176;-3.4863,2.1074,-.1973;.2862,-.614,.9642;1.5392,-2.5086,-.0918;1.9329,-1.505,-1.4852;-.0275,3.1942,-1.1937;-.7442,3.5142,.4014;5.1606,-1.0673,1.6055;5.9017,-2.2467,.5011;1.5436,3.6422,1.4173;1.3664,4.8347,.1157;2.2741,3.3386,-.1738;6.0815,-.4859,-1.2751;6.9378,.016,.1946;5.3471,.7046,-.177;-3.4737,-3.2146,-.1047;-5.065,-2.8049,-.8031;-4.6918,-2.3511,.8856;-4.5345,1.8154,-.1083;-3.3813,2.9123,-.9221;-3.0946,2.418,.7722; 0.4637427 0.1644364 0.1386402 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= 556 RedAO= T EigKep= 4.33D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1982.06238853259 -1982.06238853 1 1.977071123974e+03 -8.852872910852e+03 2.809229973372e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323948515 LenY= 11323617315 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 1.84D+02 3.09D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 5.00D+01 1.38D+00. 114 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 4.35D-01 5.52D-02. 114 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.86D-03 4.90D-03. 114 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 1.87D-05 4.24D-04. 95 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 3.57D-08 1.36D-05. 33 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 5.12D-11 1.10D-06. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 6.36D-14 5.20D-08. 1 vectors produced by pass 8 Test12= 4.08D-14 1.00D-09 XBig12= 8.39D-17 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 702 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.671 -2.098 260.794 -13.612 13.061 253.156 294.504 -5.819 277.675 -17.251 21.312 316.555 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25805.900S 2024-09-25T01:21:29.000 -88.87441 -88.81940 -77.19984 -19.17693 -19.17636 -19.16947 -19.16744 -19.12597 -19.12486 -10.31792 -10.31755 -10.23675 -10.22780 -10.22722 -10.22676 -10.22647 -10.19932 -10.16022 -10.15911 -7.96090 -7.90726 -6.68205 -5.92450 -5.92129 -5.91458 -5.87165 -5.86400 -5.86372 -4.84414 -4.84345 -4.84247 -1.12169 -1.11842 -1.08828 -1.04772 -1.03550 -1.03336 -0.84756 -0.79104 -0.77942 -0.76789 -0.73121 -0.71525 -0.70375 -0.68891 -0.65985 -0.62669 -0.57742 -0.56425 -0.55356 -0.53268 -0.52802 -0.52574 -0.50323 -0.49566 -0.49147 -0.48476 -0.48065 -0.47117 -0.46269 -0.45647 -0.45178 -0.44988 -0.43896 -0.42420 -0.41797 -0.40925 -0.40284 -0.39456 -0.38674 -0.37926 -0.37427 -0.36801 -0.36201 -0.35863 -0.34740 -0.34545 -0.34235 -0.33114 -0.32008 -0.31774 -0.31578 -0.30522 -0.29666 -0.27726 -0.25852 -0.25231 -0.04116 -0.02376 -0.01005 0.00220 0.00894 0.01452 0.01524 0.01927 0.02170 0.02740 0.02972 0.03511 0.04017 0.04408 0.04637 0.05051 0.05100 0.05734 0.05871 0.06412 0.06679 0.07086 0.07390 0.07572 0.07936 0.08395 0.08533 0.08899 0.09126 0.09396 0.09681 0.09857 0.10035 0.10554 0.10602 0.11205 0.11720 0.11808 0.12217 0.12583 0.12943 0.13517 0.13621 0.14103 0.14789 0.15029 0.15116 0.15658 0.16126 0.16383 0.16675 0.17300 0.17438 0.17568 0.17956 0.18407 0.18511 0.18764 0.19644 0.19986 0.20348 0.20703 0.21039 0.21174 0.21390 0.21587 0.22013 0.22232 0.22520 0.23073 0.23304 0.23447 0.23671 0.24194 0.24386 0.24605 0.25139 0.25610 0.26285 0.26603 0.26915 0.27098 0.27261 0.28310 0.28917 0.29158 0.29384 0.29767 0.30095 0.30638 0.30973 0.31221 0.31804 0.32188 0.32545 0.32638 0.33338 0.33828 0.34189 0.34699 0.35018 0.35342 0.35796 0.36313 0.36582 0.36848 0.37350 0.37884 0.37988 0.38238 0.39043 0.39782 0.40157 0.40388 0.41795 0.42130 0.42632 0.43041 0.43630 0.43874 0.44553 0.45180 0.46603 0.47178 0.47730 0.47994 0.48815 0.49930 0.50354 0.50646 0.51450 0.51865 0.52452 0.54083 0.54346 0.55644 0.56297 0.57100 0.57562 0.58008 0.58285 0.58950 0.59816 0.60583 0.60697 0.62081 0.62623 0.63665 0.64013 0.64511 0.65497 0.66034 0.66516 0.66837 0.67343 0.68228 0.68340 0.68824 0.69411 0.69793 0.70609 0.70984 0.71207 0.71921 0.72608 0.72882 0.72965 0.74095 0.74128 0.74768 0.75457 0.76074 0.77170 0.77923 0.78539 0.78938 0.81856 0.82568 0.84726 0.85636 0.86723 0.88812 0.89355 0.89546 0.90726 0.92749 0.93690 0.94690 0.94826 0.95778 0.96187 0.97956 0.98254 0.99280 1.00106 1.01529 1.03041 1.03746 1.04645 1.05455 1.06546 1.07341 1.08493 1.10072 1.10939 1.11141 1.13112 1.14026 1.15865 1.16339 1.16609 1.19171 1.21061 1.21954 1.22353 1.22838 1.23171 1.23671 1.24969 1.26446 1.27224 1.27946 1.29181 1.30414 1.31040 1.31987 1.33174 1.35785 1.36132 1.38473 1.39211 1.39994 1.41699 1.42244 1.43064 1.44790 1.45903 1.46785 1.47501 1.49538 1.50538 1.52027 1.53163 1.53538 1.54088 1.54253 1.54546 1.54765 1.56387 1.56547 1.57402 1.57561 1.57968 1.59629 1.59900 1.60816 1.61873 1.62414 1.63269 1.64109 1.65262 1.66081 1.66516 1.66949 1.67475 1.68276 1.68852 1.69591 1.70164 1.70902 1.71122 1.72566 1.72993 1.74055 1.75988 1.76623 1.76820 1.77509 1.78151 1.79175 1.80772 1.81747 1.81978 1.83224 1.84660 1.85524 1.86127 1.88567 1.88874 1.89517 1.91114 1.92085 1.94110 1.95088 1.96748 1.97104 1.98431 2.00544 2.01924 2.03473 2.03859 2.06563 2.08658 2.09461 2.10560 2.11523 2.12811 2.13557 2.15182 2.15621 2.18034 2.18820 2.19705 2.21449 2.23797 2.26952 2.28939 2.30286 2.31466 2.34221 2.34791 2.40644 2.43450 2.44795 2.45714 2.46973 2.48814 2.48914 2.49582 2.49874 2.50483 2.50582 2.51207 2.52329 2.54731 2.55638 2.56785 2.58162 2.58859 2.59151 2.60125 2.60354 2.61212 2.62046 2.62792 2.63752 2.64717 2.66042 2.67103 2.68063 2.70281 2.71225 2.73030 2.76538 2.77086 2.77706 2.79448 2.80257 2.81434 2.84330 2.85861 2.86288 2.87905 2.88990 2.90071 2.91844 2.92308 2.93268 2.95929 2.97313 2.97525 2.98723 2.99759 3.01652 3.03457 3.05008 3.07076 3.08418 3.08967 3.10173 3.12173 3.14808 3.16633 3.18627 3.20428 3.22521 3.24020 3.26074 3.27909 3.29749 3.35991 3.37819 3.40876 3.44348 3.57692 3.58285 3.64832 3.67780 3.78040 3.78737 3.80715 3.81077 3.81521 3.81888 3.82181 3.82427 3.82752 3.85108 3.85874 3.96745 3.99146 3.99637 4.00993 4.08611 4.11809 4.11989 4.16209 4.23958 4.24976 4.28751 5.01901 5.03629 5.05667 5.06744 5.07777 5.09754 5.13062 5.14266 5.25969 5.27242 5.35056 5.38311 5.43610 5.48164 5.62067 5.62946 5.87373 5.89889 7.17183 7.96885 7.99609 13.95575 13.97478 13.99843 17.33508 17.37035 17.39542 17.44946 17.50406 17.53423 23.78711 23.82802 23.83133 23.85657 23.87387 23.90400 23.90954 23.92686 23.97502 23.98490 49.87998 49.88701 49.89507 49.90788 49.98895 50.03427 163.29921 189.16598 189.19720 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 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.047988 -0.076235 -0.552172 0.118896 -0.073795 -0.003474 -0.088908 -0.263177 -0.296287 0.567671 -0.419426 -0.733438 -0.019707 -0.103743 -0.213017 -0.479233 -0.358960 -0.366085 -0.330196 0.290476 0.228342 0.250164 0.187216 0.181680 0.184272 0.179541 0.163259 0.164202 0.167367 0.158181 0.161566 0.163381 0.189815 0.191890 0.201217 0.199423 0.188893 0.192411 -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 S S P O O O O O O C C C C C C C C C C 0.047988 -0.076235 -0.552172 0.118896 -0.073795 -0.003474 -0.088908 -0.263177 -0.296287 0.858147 0.059080 -0.733438 -0.019707 0.265154 0.150796 0.015595 0.124168 0.216837 0.250531 -0.00000 -1.88868623e-01 -2.04095631e-01 -3.87127410e-03 2.93671053e+02 -2.09846463e+00 2.60793603e+02 -1.36118870e+01 1.30611407e+01 2.53156128e+02 -8.9952 -0.0016 -0.0014 -0.0008 4.5473 9.8013 16.4727 26.8249 29.9370 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4242 26.8095 29.5253 38.6653 44.0001 53.3737 61.5880 74.7699 89.0340 95.0352 103.0626 105.8995 130.7521 134.1044 138.7056 162.2643 181.0342 188.4753 194.9703 209.3589 218.1090 234.1990 258.8992 276.0576 303.4119 337.1132 344.7479 349.6277 369.6708 402.4186 424.9792 460.0581 491.6100 549.0570 577.4333 621.0520 649.8638 687.2331 722.3672 761.2762 773.5441 802.2110 808.3846 836.9297 861.7892 869.5081 898.1207 940.1013 998.4962 1002.9093 1011.4013 1019.1929 1031.9045 1104.6984 1110.7468 1113.4251 1167.1005 1169.8350 1180.9019 1186.9771 1187.1822 1188.1220 1197.7879 1202.5086 1232.9262 1270.1136 1323.6497 1325.8358 1364.9595 1387.5808 1398.8151 1404.1701 1417.6403 1420.8355 1437.6969 1470.8792 1471.1840 1471.5946 1472.3838 1477.6343 1480.3800 1482.6671 1483.1528 1484.5655 1485.1364 1499.5605 1501.6352 1728.0290 1733.7687 3033.0866 3033.9685 3045.2655 3047.6022 3064.8908 3076.9044 3077.5635 3099.6404 3100.8702 3104.7480 3107.4105 3108.7906 3118.6779 3128.0967 3130.5626 3137.0236 3138.7960 3155.4545 3157.4041 4.8967 4.7821 4.5545 4.0746 4.0279 3.0287 3.3822 3.7611 4.6303 1.2901 4.8515 3.1686 3.2581 4.0417 3.1568 1.8178 2.7945 2.7250 1.7628 1.5269 4.8154 3.7253 2.0068 3.0566 7.5796 7.0159 3.9389 3.5395 7.4173 6.3954 3.3392 3.5846 12.4659 3.8909 2.5242 14.2375 6.9212 4.7271 5.1253 9.6542 9.3912 1.8750 1.3158 2.1112 2.8637 3.2450 3.1206 3.2004 11.6728 2.7157 3.0048 3.2306 10.7241 2.9995 2.0152 2.1596 1.2468 1.2517 2.1441 1.5973 1.4149 1.3256 1.9658 1.7736 1.4021 1.4986 1.1318 1.1253 1.4884 1.3017 1.3203 1.4141 1.3863 1.4521 1.0945 1.1248 1.0395 1.0397 1.1171 1.0432 1.0507 1.0550 1.0509 1.0453 1.0536 1.0965 1.1001 10.9381 10.7503 1.0355 1.0355 1.0297 1.0291 1.0603 1.0620 1.0619 1.0992 1.0991 1.0998 1.1033 1.1034 1.0894 1.1085 1.1090 1.1095 1.1092 1.1068 1.1069 0.0007 0.0020 0.0023 0.0036 0.0046 0.0051 0.0076 0.0124 0.0216 0.0069 0.0304 0.0209 0.0328 0.0428 0.0358 0.0282 0.0540 0.0570 0.0395 0.0394 0.1350 0.1204 0.0793 0.1372 0.4111 0.4698 0.2758 0.2549 0.5972 0.6102 0.3553 0.4470 1.7751 0.6911 0.4959 3.2355 1.7222 1.3154 1.5757 3.2965 3.3109 0.7109 0.5066 0.8713 1.2531 1.4455 1.4830 1.6665 6.8568 1.6093 1.8110 1.9772 6.7280 2.1567 1.4649 1.5774 1.0006 1.0092 1.7616 1.3259 1.1749 1.1025 1.6617 1.5111 1.2558 1.4243 1.1684 1.1655 1.6338 1.4767 1.5221 1.6428 1.6415 1.7271 1.3329 1.4338 1.3256 1.3265 1.4269 1.3420 1.3567 1.3665 1.3621 1.3574 1.3692 1.4527 1.4615 19.2440 19.0394 5.6124 5.6160 5.6259 5.6316 5.8685 5.9237 5.9256 6.2221 6.2268 6.2461 6.2769 6.2828 6.2427 6.3908 6.4039 6.4328 6.4385 6.4929 6.5017 2.1036 2.4009 0.9869 2.4338 0.5815 2.5159 7.7712 0.6966 2.2060 2.0944 1.9789 2.5426 6.6250 4.2131 1.3284 4.3236 1.7289 1.4072 5.6313 10.5306 9.0619 5.8393 1.8619 5.2510 15.4200 45.3676 20.7206 23.6060 9.9325 12.9791 14.6557 0.4499 87.9668 8.4748 11.0456 298.4309 25.6928 7.9302 11.5516 281.8599 266.8850 23.5865 10.2249 3.0422 33.3288 20.8313 7.9298 4.5621 625.9397 6.3134 98.4417 62.0217 296.2362 18.8991 71.8540 21.5902 0.3877 1.6212 304.8617 73.2132 1.0176 18.2932 353.4192 152.3079 123.0197 123.7777 30.3910 19.6766 169.4778 14.5426 31.0890 101.8547 20.1813 14.1793 61.7584 4.6750 17.4607 11.3857 1.1678 18.5276 14.7578 0.4261 5.1447 25.0293 23.3931 25.5495 19.9534 541.5006 521.0390 17.1644 19.8395 42.0100 34.7258 6.3794 24.0326 20.6824 37.4379 38.4268 0.6579 15.2076 12.5739 2.2368 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Gaussian 16 25-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C10H19O6PS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Malathion CONF630 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 31 16 16 16 16 16 16 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 31.9720718 31.9720718 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 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 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 575 A 556 A 556 878 575 87 87 2084.5498490729 38 38 38 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 -0.0440709334 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.493551 0.000000 2.127478 1.950592 0.000000 3.418481 3.765862 3.414376 0.000000 5.089803 6.973636 6.733077 5.194439 0.000000 2.886098 3.034014 1.616229 4.955553 7.880222 0.000000 2.914721 3.043167 1.606238 3.045761 7.285622 2.482664 0.000000 3.393310 5.449472 4.494033 2.257522 4.218562 5.726706 4.113544 0.000000 4.618001 5.578670 5.661614 3.447008 2.256722 7.096130 6.039732 3.328860 0.000000 1.861576 3.683240 3.100971 2.352003 3.684778 4.402249 3.644785 2.419273 2.781986 0.000000 2.742686 4.991793 4.454142 3.617163 2.349451 5.545992 5.079765 2.889670 2.417830 1.526311 0.000000 2.752164 4.292759 3.571361 1.329122 4.209243 4.969840 3.421888 1.213489 2.922191 1.522926 2.526819 0.000000 4.134107 5.759810 5.572365 3.903678 1.335104 6.839481 6.079832 3.262011 1.214466 2.505070 1.512879 3.009103 0.000000 4.633697 4.847555 4.434556 1.461234 6.199183 5.865496 3.570009 2.731348 4.405639 3.728220 4.866084 2.393253 4.987873 0.000000 6.459261 8.019471 7.966134 6.028816 1.463824 9.208004 8.445200 5.153224 2.722946 4.901951 3.726473 5.206459 2.398530 6.862789 0.000000 5.758167 5.938473 5.779606 2.451252 6.077217 7.278948 5.061655 3.253913 4.174466 4.478406 5.307426 3.147030 4.987607 1.515172 6.423069 0.000000 7.037336 8.756610 8.538600 6.162365 2.454119 9.827453 8.749134 5.002545 3.252608 5.456258 4.424847 5.349319 3.138816 6.704236 1.515269 6.057768 0.000000 3.638455 3.454904 2.690193 6.067775 8.345357 1.453480 3.880975 6.831806 7.748633 5.151529 6.093713 6.015924 7.406310 7.117679 9.690250 8.464450 10.487160 0.000000 4.330281 3.438244 2.680336 3.643734 8.427238 3.360832 1.453781 5.098327 6.922448 4.830009 6.326048 4.406685 7.159939 3.746309 9.478442 5.196794 9.717246 4.658956 0.000000 2.426744 2.993539 3.022705 2.421970 4.019401 4.442770 3.794751 3.255058 2.749986 1.089020 2.168789 2.153510 2.775557 3.878459 5.095068 4.563481 5.804552 5.054068 4.794432 0.000000 2.911233 5.031439 4.626879 4.449398 2.612435 5.536811 5.542770 3.941102 3.083526 2.166924 1.092913 3.475285 2.122734 5.791635 4.007548 6.289406 4.980933 5.822952 6.824527 2.504956 0.000000 2.933346 5.753116 4.885251 4.065562 2.560499 5.817664 5.322714 2.711482 3.122896 2.180063 1.092826 2.790143 2.123147 5.139998 3.954664 5.601078 4.408344 6.439751 6.638927 3.083059 1.761809 0.000000 4.604304 5.385818 4.578445 2.082946 6.468017 5.834042 3.483141 2.492403 4.955457 3.985713 5.050638 2.552007 5.341194 1.090872 7.216593 2.177629 6.944981 7.175880 3.759917 4.388317 6.015895 5.100044 0.000000 5.030189 4.556629 4.344071 2.018626 7.085877 5.728013 3.373361 3.721371 5.183859 4.331550 5.628192 3.203715 5.820159 1.089299 7.759068 2.169442 7.684714 6.982310 3.139491 4.291892 6.459972 5.993151 1.777680 0.000000 6.651588 7.721352 7.927654 5.916721 2.086786 9.252706 8.456519 5.448962 2.477245 4.973924 4.010815 5.301887 2.564349 6.765211 1.090824 6.246520 2.175448 9.703855 9.386042 4.937289 4.251227 4.490276 7.274129 7.570143 0.000000 7.080252 8.753123 8.692316 7.010709 2.021183 9.838098 9.276731 6.058399 3.712157 5.667485 4.348865 6.126359 3.213854 7.901621 1.089539 7.505884 2.170182 10.206782 10.372024 5.866304 4.410349 4.499638 8.223774 8.795718 1.777566 0.000000 6.052400 5.741799 5.942853 2.693528 6.072074 7.514251 5.435162 3.910445 3.962668 4.622975 5.442430 3.539794 4.958277 2.158056 6.299752 1.092976 6.076678 8.591902 5.501144 4.461157 6.333287 5.922003 3.080030 2.506537 5.941215 7.383163 0.000000 6.664240 6.761114 6.560345 3.389252 7.064587 7.995702 5.646555 4.067665 5.217356 5.506370 6.346614 4.111675 6.028013 2.140955 7.334498 1.094066 6.820979 9.247338 5.575356 5.619167 7.348284 6.563183 2.519671 2.505986 7.172831 8.418005 1.774139 0.000000 5.721154 6.434685 6.133450 2.754112 5.344803 7.613531 5.519708 2.778472 3.663889 4.316023 4.856217 2.977053 4.394651 2.164003 5.619767 1.091761 5.106310 8.768573 5.890528 4.568356 5.893791 5.029550 2.521584 3.077622 5.559697 6.694017 1.776952 1.773717 0.000000 7.088907 9.196980 8.759362 6.537115 2.699968 9.943258 8.922521 5.034460 3.918046 5.693011 4.555665 5.570272 3.533393 7.053515 2.159520 6.519033 1.093109 10.618838 9.971369 6.214167 5.111129 4.277063 7.132267 8.087056 3.079589 2.507480 6.699432 7.243945 5.507760 0.000000 8.091486 9.632839 9.528692 7.033391 3.392002 10.854203 9.730757 5.991238 4.060065 6.462084 5.462158 6.322214 4.104891 7.489345 2.140603 6.680671 1.094100 11.500369 10.639013 6.725543 5.966619 5.494019 7.780985 8.443509 2.514486 2.507430 6.613744 7.366572 5.738060 1.773465 0.000000 6.666922 8.228355 8.007115 5.348623 2.756031 9.370958 8.069886 4.280453 2.781134 5.008742 4.240897 4.650022 2.961473 5.750184 2.164359 5.013240 1.091961 10.144424 8.944080 5.352900 4.983158 4.272047 6.009851 6.732907 2.520250 3.078497 5.063392 5.743645 4.047385 1.778303 1.772717 0.000000 3.282432 3.647817 2.951174 6.082961 7.649099 2.103734 4.337503 6.642209 7.282228 4.766399 5.484263 5.844206 6.820038 7.273486 9.011981 8.529740 9.896175 1.092090 5.322819 4.694976 5.062396 5.836079 7.357636 7.278938 9.060222 9.444655 8.631725 9.395027 8.717025 10.005829 10.905310 9.652543 0.000000 4.378321 4.484228 3.552965 6.931770 9.189224 2.034476 4.487629 7.547033 8.704528 6.037720 6.923900 6.834181 8.300225 7.895657 10.571366 9.294486 11.334971 1.088426 5.195156 6.046372 6.648982 7.150173 7.843292 7.749211 10.648180 11.058018 9.495750 10.028448 9.591670 11.394872 12.370093 11.005419 1.785441 0.000000 4.314309 3.132209 2.996996 6.306925 8.787864 2.096207 4.225731 7.376995 8.008541 5.578228 6.599652 6.442332 7.792562 7.347234 10.063215 8.656205 10.915525 1.090897 4.743777 5.272943 6.309147 7.086805 7.538461 7.086522 9.961752 10.600942 8.665024 9.430228 9.056375 11.144950 11.888128 10.547267 1.791696 1.788008 0.000000 4.837237 3.633375 2.961197 4.656171 9.257338 3.152816 2.099887 6.078588 7.821524 5.595046 7.075927 5.361193 8.004587 4.833556 10.360510 6.271762 10.679896 4.304899 1.091739 5.503759 7.455699 7.399191 4.836507 4.184699 10.258779 11.215396 6.527484 6.632229 6.977182 10.925000 11.616485 9.944049 5.140685 4.702287 4.286260 0.000000 4.872609 4.466678 3.542442 3.874766 8.776158 4.153077 2.033099 5.072653 7.282447 5.307809 6.750656 4.607542 7.535290 3.601180 9.788138 5.027260 9.864250 5.528239 1.088269 5.426201 7.367987 6.933250 3.376543 3.011347 9.756584 10.715122 5.500981 5.226220 5.720595 10.060612 10.775861 9.034047 6.181881 5.961113 5.717335 1.787543 0.000000 4.651983 3.095375 2.964644 3.325585 8.267873 3.956748 2.097417 5.166320 6.552102 4.783552 6.307017 4.339779 6.954303 3.408738 9.209100 4.721253 9.471726 5.120288 1.090747 4.545299 6.818380 6.764698 3.724734 2.619771 8.999471 10.137311 4.840213 5.115783 5.528542 9.839882 10.332061 8.665924 5.713106 5.800259 5.030735 1.792111 1.788049 0.000000 C10H19O6PS2 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 0 311.20716099999987 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0.4637427 0.1644364 0.1386402 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= 556 RedAO= T EigKep= 4.33D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1982.06238853262 -1982.06238853 1 1.977071125417e+03 -8.852872912471e+03 2.809229973547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323948515 LenY= 11323617315 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. PT353.500S 2024-09-25T01:22:21.000 -88.87441 -88.81940 -77.19984 -19.17693 -19.17636 -19.16947 -19.16744 -19.12597 -19.12486 -10.31792 -10.31755 -10.23675 -10.22780 -10.22722 -10.22676 -10.22647 -10.19932 -10.16022 -10.15911 -7.96090 -7.90726 -6.68205 -5.92450 -5.92129 -5.91458 -5.87165 -5.86400 -5.86372 -4.84414 -4.84345 -4.84247 -1.12169 -1.11842 -1.08828 -1.04772 -1.03550 -1.03336 -0.84756 -0.79104 -0.77942 -0.76789 -0.73121 -0.71525 -0.70375 -0.68891 -0.65985 -0.62669 -0.57742 -0.56425 -0.55356 -0.53268 -0.52802 -0.52574 -0.50323 -0.49566 -0.49147 -0.48476 -0.48065 -0.47117 -0.46269 -0.45647 -0.45178 -0.44988 -0.43896 -0.42420 -0.41797 -0.40925 -0.40284 -0.39456 -0.38674 -0.37926 -0.37427 -0.36801 -0.36201 -0.35863 -0.34740 -0.34545 -0.34235 -0.33114 -0.32008 -0.31774 -0.31578 -0.30522 -0.29666 -0.27726 -0.25852 -0.25231 -0.04116 -0.02376 -0.01005 0.00220 0.00894 0.01452 0.01524 0.01927 0.02170 0.02740 0.02972 0.03511 0.04017 0.04408 0.04637 0.05051 0.05100 0.05734 0.05871 0.06412 0.06679 0.07086 0.07390 0.07572 0.07936 0.08395 0.08533 0.08899 0.09126 0.09396 0.09681 0.09857 0.10035 0.10554 0.10602 0.11205 0.11720 0.11808 0.12217 0.12583 0.12943 0.13517 0.13621 0.14103 0.14789 0.15029 0.15116 0.15658 0.16126 0.16383 0.16675 0.17300 0.17438 0.17568 0.17956 0.18407 0.18511 0.18764 0.19644 0.19986 0.20348 0.20703 0.21039 0.21174 0.21390 0.21587 0.22013 0.22232 0.22520 0.23073 0.23304 0.23447 0.23671 0.24194 0.24386 0.24605 0.25139 0.25610 0.26285 0.26603 0.26915 0.27098 0.27261 0.28310 0.28917 0.29158 0.29384 0.29767 0.30095 0.30638 0.30973 0.31221 0.31804 0.32188 0.32545 0.32638 0.33338 0.33828 0.34189 0.34699 0.35018 0.35342 0.35796 0.36313 0.36582 0.36848 0.37350 0.37884 0.37988 0.38238 0.39043 0.39782 0.40157 0.40388 0.41795 0.42130 0.42632 0.43041 0.43630 0.43874 0.44553 0.45180 0.46603 0.47178 0.47730 0.47994 0.48815 0.49930 0.50354 0.50646 0.51450 0.51865 0.52452 0.54083 0.54346 0.55644 0.56297 0.57100 0.57562 0.58008 0.58285 0.58950 0.59816 0.60583 0.60697 0.62081 0.62623 0.63665 0.64013 0.64511 0.65497 0.66034 0.66516 0.66837 0.67343 0.68228 0.68340 0.68824 0.69411 0.69793 0.70609 0.70984 0.71207 0.71921 0.72608 0.72882 0.72965 0.74095 0.74128 0.74768 0.75457 0.76074 0.77170 0.77923 0.78539 0.78938 0.81856 0.82568 0.84726 0.85636 0.86723 0.88812 0.89355 0.89546 0.90726 0.92749 0.93690 0.94690 0.94826 0.95778 0.96187 0.97956 0.98254 0.99280 1.00106 1.01529 1.03041 1.03746 1.04645 1.05455 1.06546 1.07341 1.08493 1.10072 1.10939 1.11141 1.13112 1.14026 1.15865 1.16339 1.16609 1.19171 1.21061 1.21954 1.22353 1.22838 1.23171 1.23671 1.24969 1.26446 1.27224 1.27946 1.29181 1.30414 1.31040 1.31987 1.33174 1.35785 1.36132 1.38473 1.39211 1.39994 1.41699 1.42244 1.43064 1.44790 1.45903 1.46785 1.47501 1.49538 1.50538 1.52027 1.53163 1.53538 1.54088 1.54253 1.54546 1.54765 1.56387 1.56547 1.57402 1.57561 1.57968 1.59629 1.59900 1.60816 1.61873 1.62414 1.63269 1.64109 1.65262 1.66081 1.66516 1.66949 1.67475 1.68276 1.68852 1.69591 1.70164 1.70902 1.71122 1.72566 1.72993 1.74055 1.75988 1.76623 1.76820 1.77509 1.78151 1.79175 1.80772 1.81747 1.81978 1.83224 1.84660 1.85524 1.86127 1.88567 1.88874 1.89517 1.91114 1.92085 1.94110 1.95088 1.96748 1.97104 1.98431 2.00544 2.01924 2.03473 2.03859 2.06563 2.08658 2.09461 2.10560 2.11523 2.12811 2.13557 2.15182 2.15621 2.18034 2.18820 2.19705 2.21449 2.23797 2.26952 2.28939 2.30286 2.31466 2.34221 2.34791 2.40644 2.43450 2.44795 2.45714 2.46973 2.48814 2.48914 2.49582 2.49874 2.50483 2.50582 2.51207 2.52329 2.54731 2.55638 2.56785 2.58162 2.58859 2.59151 2.60125 2.60354 2.61212 2.62046 2.62792 2.63752 2.64717 2.66042 2.67103 2.68063 2.70281 2.71225 2.73030 2.76538 2.77086 2.77706 2.79448 2.80257 2.81434 2.84330 2.85861 2.86288 2.87905 2.88990 2.90071 2.91844 2.92308 2.93268 2.95929 2.97313 2.97525 2.98723 2.99759 3.01652 3.03457 3.05008 3.07076 3.08418 3.08967 3.10173 3.12173 3.14808 3.16633 3.18627 3.20428 3.22521 3.24020 3.26074 3.27909 3.29749 3.35991 3.37819 3.40876 3.44348 3.57692 3.58285 3.64832 3.67780 3.78040 3.78737 3.80715 3.81077 3.81521 3.81888 3.82181 3.82427 3.82752 3.85108 3.85874 3.96745 3.99146 3.99637 4.00993 4.08611 4.11809 4.11989 4.16209 4.23958 4.24976 4.28751 5.01901 5.03629 5.05667 5.06744 5.07777 5.09754 5.13062 5.14266 5.25969 5.27242 5.35056 5.38311 5.43610 5.48164 5.62067 5.62946 5.87373 5.89889 7.17183 7.96885 7.99609 13.95575 13.97478 13.99843 17.33508 17.37035 17.39542 17.44946 17.50406 17.53423 23.78711 23.82802 23.83133 23.85657 23.87387 23.90400 23.90954 23.92686 23.97502 23.98491 49.87998 49.88701 49.89507 49.90788 49.98895 50.03427 163.29921 189.16598 189.19720 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 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.047988 -0.076235 -0.552171 0.118896 -0.073794 -0.003474 -0.088908 -0.263178 -0.296287 0.567671 -0.419426 -0.733438 -0.019706 -0.103743 -0.213018 -0.479233 -0.358960 -0.366085 -0.330196 0.290476 0.228342 0.250164 0.187216 0.181680 0.184272 0.179541 0.163259 0.164202 0.167367 0.158181 0.161566 0.163381 0.189815 0.191890 0.201217 0.199423 0.188893 0.192411 0.00000 -0.4801 -0.5188 -0.0098 0.7069 -104.7724 -112.1548 -151.8079 -7.0182 5.4888 1.0044 18.1393 10.7569 -28.8962 -7.0182 5.4888 1.0044 70.5090 42.5138 -5.7613 -44.5348 -49.1666 2.0787 13.6665 -3.9689 -1.7761 -4.4658 -6019.7833 -2118.3734 -840.8524 -96.6901 140.5634 21.6552 -9.2480 53.5262 12.8268 -1382.7883 -1435.5697 -538.8494 -25.8881 44.9221 -33.5419 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-25T00:00:00.000 0 Wavefunction MalathionCONF630 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1982.0623885 RMSD=3.403e-09 Dipole=-0.2244114,-0.1046331,0.1266228 Quadrupole=11.681035,-2.2152568,-9.4657782,-5.0259484,3.0738479,-15.746138 PG=C01 [X(C10H19O6P1S2)] 0 -1.3052580079 -1.3244819521 0.1189814349 0 -2.1887900614 1.6416200975 1.7396315687 0 -2.5438716675 0.3977804815 0.2796349214 0 0.5103263777 1.3961236466 -0.8749842927 0 3.5818675706 -2.2377479351 1.2089556523 0 -4.000093679 -0.3033632003 0.2762595479 0 -2.4876992914 0.9810584667 -1.2159019819 0 1.3064624706 -0.467046731 -1.8705592818 0 3.0618065638 -0.0597621943 0.9284033826 0 0.3913278172 -0.5988765208 0.3650681565 0 1.3374331309 -1.7420275427 0.7224422848 0 0.8060697404 0.1011845506 -0.9222577297 0 2.7418823904 -1.2309762891 0.9572843544 0 0.7570236545 2.2010757543 -2.0693025512 0 4.9926392389 -1.9138420144 1.4271072389 0 2.2028592565 2.6503172852 -2.1283664488 0 5.7194292479 -1.7460812499 0.1081407001 0 -4.6318509621 -0.7887043333 1.4919613617 0 -2.9503690051 2.3196436031 -1.5439344909 0 0.3292780987 0.1234531527 1.1776900789 0 1.0041673562 -2.2454263596 1.6334764918 0 1.3785268644 -2.4932582794 -0.0701682029 0 0.4675387583 1.6192855847 -2.9454995218 0 0.0763417693 3.0440683397 -1.9570138238 0 5.0533918573 -1.0183733372 2.0470602422 0 5.3689753898 -2.7668012665 1.9909579925 0 2.4689141865 3.211037288 -1.2286978755 0 2.3421673088 3.302129562 -2.9959573583 0 2.8773271622 1.7972243669 -2.2246351025 0 5.6310407899 -2.6500570838 -0.5000555912 0 6.7805741355 -1.5643934702 0.3031161045 0 5.3232032827 -0.8991587 -0.4558679876 0 -3.9928463347 -1.518687674 1.9934172994 0 -5.5555952481 -1.2646369182 1.1681455852 0 -4.850753375 0.0454064878 2.1600916117 0 -4.0105192798 2.4241773597 -1.3050891175 0 -2.7954890453 2.4225601133 -2.6161986956 0 -2.3638446191 3.0640622839 -1.0039715688 Gaussian 16 25-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C10H19O6PS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3053,-1.3245,.119;-2.1888,1.6416,1.7396;-2.5439,.3978,.2796;.5103,1.3961,-.875;3.5819,-2.2377,1.209;-4.0001,-.3034,.2763;-2.4877,.9811,-1.2159;1.3065,-.467,-1.8706;3.0618,-.0598,.9284;.3913,-.5989,.3651;1.3374,-1.742,.7224;.8061,.1012,-.9223;2.7419,-1.231,.9573;.757,2.2011,-2.0693;4.9926,-1.9138,1.4271;2.2029,2.6503,-2.1284;5.7194,-1.7461,.1081;-4.6319,-.7887,1.492;-2.9504,2.3196,-1.5439;.3293,.1235,1.1777;1.0042,-2.2454,1.6335;1.3785,-2.4933,-.0702;.4675,1.6193,-2.9455;.0763,3.0441,-1.957;5.0534,-1.0184,2.0471;5.369,-2.7668,1.991;2.4689,3.211,-1.2287;2.3422,3.3021,-2.996;2.8773,1.7972,-2.2246;5.631,-2.6501,-.5001;6.7806,-1.5644,.3031;5.3232,-.8992,-.4559;-3.9928,-1.5187,1.9934;-5.5556,-1.2646,1.1681;-4.8508,.0454,2.1601;-4.0105,2.4242,-1.3051;-2.7955,2.4226,-2.6162;-2.3638,3.0641,-1.004; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Malathion CONF630 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 31 16 16 16 16 16 16 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 31.9720718 31.9720718 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 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 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 575 A 556 A 556 878 575 87 87 2084.5498490729 38 38 38 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 -0.0440709334 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.493551 0.000000 2.127478 1.950592 0.000000 3.418481 3.765862 3.414376 0.000000 5.089803 6.973636 6.733077 5.194439 0.000000 2.886098 3.034014 1.616229 4.955553 7.880222 0.000000 2.914721 3.043167 1.606238 3.045761 7.285622 2.482664 0.000000 3.393310 5.449472 4.494033 2.257522 4.218562 5.726706 4.113544 0.000000 4.618001 5.578670 5.661614 3.447008 2.256722 7.096130 6.039732 3.328860 0.000000 1.861576 3.683240 3.100971 2.352003 3.684778 4.402249 3.644785 2.419273 2.781986 0.000000 2.742686 4.991793 4.454142 3.617163 2.349451 5.545992 5.079765 2.889670 2.417830 1.526311 0.000000 2.752164 4.292759 3.571361 1.329122 4.209243 4.969840 3.421888 1.213489 2.922191 1.522926 2.526819 0.000000 4.134107 5.759810 5.572365 3.903678 1.335104 6.839481 6.079832 3.262011 1.214466 2.505070 1.512879 3.009103 0.000000 4.633697 4.847555 4.434556 1.461234 6.199183 5.865496 3.570009 2.731348 4.405639 3.728220 4.866084 2.393253 4.987873 0.000000 6.459261 8.019471 7.966134 6.028816 1.463824 9.208004 8.445200 5.153224 2.722946 4.901951 3.726473 5.206459 2.398530 6.862789 0.000000 5.758167 5.938473 5.779606 2.451252 6.077217 7.278948 5.061655 3.253913 4.174466 4.478406 5.307426 3.147030 4.987607 1.515172 6.423069 0.000000 7.037336 8.756610 8.538600 6.162365 2.454119 9.827453 8.749134 5.002545 3.252608 5.456258 4.424847 5.349319 3.138816 6.704236 1.515269 6.057768 0.000000 3.638455 3.454904 2.690193 6.067775 8.345357 1.453480 3.880975 6.831806 7.748633 5.151529 6.093713 6.015924 7.406310 7.117679 9.690250 8.464450 10.487160 0.000000 4.330281 3.438244 2.680336 3.643734 8.427238 3.360832 1.453781 5.098327 6.922448 4.830009 6.326048 4.406685 7.159939 3.746309 9.478442 5.196794 9.717246 4.658956 0.000000 2.426744 2.993539 3.022705 2.421970 4.019401 4.442770 3.794751 3.255058 2.749986 1.089020 2.168789 2.153510 2.775557 3.878459 5.095068 4.563481 5.804552 5.054068 4.794432 0.000000 2.911233 5.031439 4.626879 4.449398 2.612435 5.536811 5.542770 3.941102 3.083526 2.166924 1.092913 3.475285 2.122734 5.791635 4.007548 6.289406 4.980933 5.822952 6.824527 2.504956 0.000000 2.933346 5.753116 4.885251 4.065562 2.560499 5.817664 5.322714 2.711482 3.122896 2.180063 1.092826 2.790143 2.123147 5.139998 3.954664 5.601078 4.408344 6.439751 6.638927 3.083059 1.761809 0.000000 4.604304 5.385818 4.578445 2.082946 6.468017 5.834042 3.483141 2.492403 4.955457 3.985713 5.050638 2.552007 5.341194 1.090872 7.216593 2.177629 6.944981 7.175880 3.759917 4.388317 6.015895 5.100044 0.000000 5.030189 4.556629 4.344071 2.018626 7.085877 5.728013 3.373361 3.721371 5.183859 4.331550 5.628192 3.203715 5.820159 1.089299 7.759068 2.169442 7.684714 6.982310 3.139491 4.291892 6.459972 5.993151 1.777680 0.000000 6.651588 7.721352 7.927654 5.916721 2.086786 9.252706 8.456519 5.448962 2.477245 4.973924 4.010815 5.301887 2.564349 6.765211 1.090824 6.246520 2.175448 9.703855 9.386042 4.937289 4.251227 4.490276 7.274129 7.570143 0.000000 7.080252 8.753123 8.692316 7.010709 2.021183 9.838098 9.276731 6.058399 3.712157 5.667485 4.348865 6.126359 3.213854 7.901621 1.089539 7.505884 2.170182 10.206782 10.372024 5.866304 4.410349 4.499638 8.223774 8.795718 1.777566 0.000000 6.052400 5.741799 5.942853 2.693528 6.072074 7.514251 5.435162 3.910445 3.962668 4.622975 5.442430 3.539794 4.958277 2.158056 6.299752 1.092976 6.076678 8.591902 5.501144 4.461157 6.333287 5.922003 3.080030 2.506537 5.941215 7.383163 0.000000 6.664240 6.761114 6.560345 3.389252 7.064587 7.995702 5.646555 4.067665 5.217356 5.506370 6.346614 4.111675 6.028013 2.140955 7.334498 1.094066 6.820979 9.247338 5.575356 5.619167 7.348284 6.563183 2.519671 2.505986 7.172831 8.418005 1.774139 0.000000 5.721154 6.434685 6.133450 2.754112 5.344803 7.613531 5.519708 2.778472 3.663889 4.316023 4.856217 2.977053 4.394651 2.164003 5.619767 1.091761 5.106310 8.768573 5.890528 4.568356 5.893791 5.029550 2.521584 3.077622 5.559697 6.694017 1.776952 1.773717 0.000000 7.088907 9.196980 8.759362 6.537115 2.699968 9.943258 8.922521 5.034460 3.918046 5.693011 4.555665 5.570272 3.533393 7.053515 2.159520 6.519033 1.093109 10.618838 9.971369 6.214167 5.111129 4.277063 7.132267 8.087056 3.079589 2.507480 6.699432 7.243945 5.507760 0.000000 8.091486 9.632839 9.528692 7.033391 3.392002 10.854203 9.730757 5.991238 4.060065 6.462084 5.462158 6.322214 4.104891 7.489345 2.140603 6.680671 1.094100 11.500369 10.639013 6.725543 5.966619 5.494019 7.780985 8.443509 2.514486 2.507430 6.613744 7.366572 5.738060 1.773465 0.000000 6.666922 8.228355 8.007115 5.348623 2.756031 9.370958 8.069886 4.280453 2.781134 5.008742 4.240897 4.650022 2.961473 5.750184 2.164359 5.013240 1.091961 10.144424 8.944080 5.352900 4.983158 4.272047 6.009851 6.732907 2.520250 3.078497 5.063392 5.743645 4.047385 1.778303 1.772717 0.000000 3.282432 3.647817 2.951174 6.082961 7.649099 2.103734 4.337503 6.642209 7.282228 4.766399 5.484263 5.844206 6.820038 7.273486 9.011981 8.529740 9.896175 1.092090 5.322819 4.694976 5.062396 5.836079 7.357636 7.278938 9.060222 9.444655 8.631725 9.395027 8.717025 10.005829 10.905310 9.652543 0.000000 4.378321 4.484228 3.552965 6.931770 9.189224 2.034476 4.487629 7.547033 8.704528 6.037720 6.923900 6.834181 8.300225 7.895657 10.571366 9.294486 11.334971 1.088426 5.195156 6.046372 6.648982 7.150173 7.843292 7.749211 10.648180 11.058018 9.495750 10.028448 9.591670 11.394872 12.370093 11.005419 1.785441 0.000000 4.314309 3.132209 2.996996 6.306925 8.787864 2.096207 4.225731 7.376995 8.008541 5.578228 6.599652 6.442332 7.792562 7.347234 10.063215 8.656205 10.915525 1.090897 4.743777 5.272943 6.309147 7.086805 7.538461 7.086522 9.961752 10.600942 8.665024 9.430228 9.056375 11.144950 11.888128 10.547267 1.791696 1.788008 0.000000 4.837237 3.633375 2.961197 4.656171 9.257338 3.152816 2.099887 6.078588 7.821524 5.595046 7.075927 5.361193 8.004587 4.833556 10.360510 6.271762 10.679896 4.304899 1.091739 5.503759 7.455699 7.399191 4.836507 4.184699 10.258779 11.215396 6.527484 6.632229 6.977182 10.925000 11.616485 9.944049 5.140685 4.702287 4.286260 0.000000 4.872609 4.466678 3.542442 3.874766 8.776158 4.153077 2.033099 5.072653 7.282447 5.307809 6.750656 4.607542 7.535290 3.601180 9.788138 5.027260 9.864250 5.528239 1.088269 5.426201 7.367987 6.933250 3.376543 3.011347 9.756584 10.715122 5.500981 5.226220 5.720595 10.060612 10.775861 9.034047 6.181881 5.961113 5.717335 1.787543 0.000000 4.651983 3.095375 2.964644 3.325585 8.267873 3.956748 2.097417 5.166320 6.552102 4.783552 6.307017 4.339779 6.954303 3.408738 9.209100 4.721253 9.471726 5.120288 1.090747 4.545299 6.818380 6.764698 3.724734 2.619771 8.999471 10.137311 4.840213 5.115783 5.528542 9.839882 10.332061 8.665924 5.713106 5.800259 5.030735 1.792111 1.788049 0.000000 C10H19O6PS2 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 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9539,-1.3119,-1.0015;-2.5206,-.3748,1.9771;-2.5801,-.4051,.0276;.1069,1.6907,.2416;4.0253,-1.7089,-.0236;-3.815,-1.2083,-.6374;-2.6982,1.0072,-.7284;1.3249,1.1359,-1.5763;2.973,-.037,1.0674;.512,-.6007,-.101;1.7198,-1.4799,-.4137;.7156,.8334,-.5714;2.9562,-.977,.2986;.1233,3.1072,-.1168;5.3142,-1.3308,.5582;1.4099,3.7646,.3395;5.9523,-.2029,-.2272;-4.2836,-2.4821,-.1176;-3.4863,2.1074,-.1973;.2862,-.614,.9642;1.5392,-2.5086,-.0918;1.9329,-1.505,-1.4852;-.0275,3.1942,-1.1937;-.7442,3.5142,.4014;5.1606,-1.0673,1.6055;5.9017,-2.2467,.5011;1.5436,3.6422,1.4173;1.3664,4.8347,.1157;2.2741,3.3386,-.1738;6.0815,-.4859,-1.2751;6.9378,.016,.1946;5.3471,.7046,-.177;-3.4737,-3.2146,-.1047;-5.065,-2.8049,-.8031;-4.6918,-2.3511,.8856;-4.5345,1.8154,-.1083;-3.3813,2.9123,-.9221;-3.0946,2.418,.7722; 0.4637427 0.1644364 0.1386402 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= 556 RedAO= T EigKep= 4.33D-06 NBF= 556 NBsUse= 556 1.00D-06 EigRej= -1.00D+00 NBFU= 556 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1982.06238853262 -1982.06238853 1 1.977071125417e+03 -8.852872912471e+03 2.809229973547e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323948515 LenY= 11323617315 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 4.7240 262.46 0.0062 0.000 85 88 -0.17113 86 88 0.10066 87 88 0.66412 -1981.88878533 2 Singlet-A 5.0744 244.33 0.0266 0.000 86 88 0.63847 86 89 0.17238 87 88 -0.10751 87 89 0.18009 3 Singlet-A 5.2415 236.54 0.0565 0.000 85 88 0.52533 86 88 -0.15721 87 89 0.38573 4 Singlet-A 5.3771 230.58 0.0222 0.000 85 88 -0.39121 86 88 -0.10243 87 88 -0.15967 87 89 0.53354 5 Singlet-A 5.5028 225.31 0.0135 0.000 86 88 -0.18438 86 89 0.66804 6 Singlet-A 5.6989 217.56 0.0142 0.000 82 88 -0.11149 83 88 0.41187 83 89 -0.13900 84 88 -0.15116 85 89 0.45382 7 Singlet-A 5.9845 207.18 0.0022 0.000 83 90 0.12879 84 89 0.11524 84 90 0.52383 86 90 0.10900 87 90 -0.38205 8 Singlet-A 5.9942 206.84 0.0061 0.000 84 90 0.35374 85 90 -0.12519 87 90 0.54445 87 92 -0.12011 9 Singlet-A 6.0398 205.28 0.0147 0.000 83 88 -0.29709 83 89 0.13902 84 88 0.23974 85 89 0.43149 87 91 -0.26690 87 92 -0.15336 10 Singlet-A 6.1178 202.66 0.0215 0.000 83 88 -0.12375 84 88 0.17495 85 89 0.25143 87 91 0.50450 87 92 0.24636 87 96 0.10065 PT11381.500S 2024-09-25T01:47:33.000 -88.87441 -88.81940 -77.19984 -19.17693 -19.17636 -19.16947 -19.16744 -19.12597 -19.12486 -10.31792 -10.31755 -10.23675 -10.22780 -10.22722 -10.22676 -10.22647 -10.19932 -10.16022 -10.15911 -7.96090 -7.90726 -6.68205 -5.92450 -5.92129 -5.91458 -5.87165 -5.86400 -5.86372 -4.84414 -4.84345 -4.84247 -1.12169 -1.11842 -1.08828 -1.04772 -1.03550 -1.03336 -0.84756 -0.79104 -0.77942 -0.76789 -0.73121 -0.71525 -0.70375 -0.68891 -0.65985 -0.62669 -0.57742 -0.56425 -0.55356 -0.53268 -0.52802 -0.52574 -0.50323 -0.49566 -0.49147 -0.48476 -0.48065 -0.47117 -0.46269 -0.45647 -0.45178 -0.44988 -0.43896 -0.42420 -0.41797 -0.40925 -0.40284 -0.39456 -0.38674 -0.37926 -0.37427 -0.36801 -0.36201 -0.35863 -0.34740 -0.34545 -0.34235 -0.33114 -0.32008 -0.31774 -0.31578 -0.30522 -0.29666 -0.27726 -0.25852 -0.25231 -0.04116 -0.02376 -0.01005 0.00220 0.00894 0.01452 0.01524 0.01927 0.02170 0.02740 0.02972 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1.66081 1.66516 1.66949 1.67475 1.68276 1.68852 1.69591 1.70164 1.70902 1.71122 1.72566 1.72993 1.74055 1.75988 1.76623 1.76820 1.77509 1.78151 1.79175 1.80772 1.81747 1.81978 1.83224 1.84660 1.85524 1.86127 1.88567 1.88874 1.89517 1.91114 1.92085 1.94110 1.95088 1.96748 1.97104 1.98431 2.00544 2.01924 2.03473 2.03859 2.06563 2.08658 2.09461 2.10560 2.11523 2.12811 2.13557 2.15182 2.15621 2.18034 2.18820 2.19705 2.21449 2.23797 2.26952 2.28939 2.30286 2.31466 2.34221 2.34791 2.40644 2.43450 2.44795 2.45714 2.46973 2.48814 2.48914 2.49582 2.49874 2.50483 2.50582 2.51207 2.52329 2.54731 2.55638 2.56785 2.58162 2.58859 2.59151 2.60125 2.60354 2.61212 2.62046 2.62792 2.63752 2.64717 2.66042 2.67103 2.68063 2.70281 2.71225 2.73030 2.76538 2.77086 2.77706 2.79448 2.80257 2.81434 2.84330 2.85861 2.86288 2.87905 2.88990 2.90071 2.91844 2.92308 2.93268 2.95929 2.97313 2.97525 2.98723 2.99759 3.01652 3.03457 3.05008 3.07076 3.08418 3.08967 3.10173 3.12173 3.14808 3.16633 3.18627 3.20428 3.22521 3.24020 3.26074 3.27909 3.29749 3.35991 3.37819 3.40876 3.44348 3.57692 3.58285 3.64832 3.67780 3.78040 3.78737 3.80715 3.81077 3.81521 3.81888 3.82181 3.82427 3.82752 3.85108 3.85874 3.96745 3.99146 3.99637 4.00993 4.08611 4.11809 4.11989 4.16209 4.23958 4.24976 4.28751 5.01901 5.03629 5.05667 5.06744 5.07777 5.09754 5.13062 5.14266 5.25969 5.27242 5.35056 5.38311 5.43610 5.48164 5.62067 5.62946 5.87373 5.89889 7.17183 7.96885 7.99609 13.95575 13.97478 13.99843 17.33508 17.37035 17.39542 17.44946 17.50406 17.53423 23.78711 23.82802 23.83133 23.85657 23.87387 23.90400 23.90954 23.92686 23.97502 23.98491 49.87998 49.88701 49.89507 49.90788 49.98895 50.03427 163.29921 189.16598 189.19720 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 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.047988 -0.076235 -0.552171 0.118896 -0.073794 -0.003474 -0.088908 -0.263178 -0.296287 0.567671 -0.419426 -0.733438 -0.019706 -0.103743 -0.213018 -0.479233 -0.358960 -0.366085 -0.330196 0.290476 0.228342 0.250164 0.187216 0.181680 0.184272 0.179541 0.163259 0.164202 0.167367 0.158181 0.161566 0.163381 0.189815 0.191890 0.201217 0.199423 0.188893 0.192411 -0.00000 -0.4801 -0.5188 -0.0098 0.7069 -104.7724 -112.1548 -151.8079 -7.0182 5.4888 1.0044 18.1393 10.7569 -28.8962 -7.0182 5.4888 1.0044 70.5090 42.5138 -5.7613 -44.5348 -49.1666 2.0787 13.6665 -3.9689 -1.7761 -4.4658 -6019.7833 -2118.3734 -840.8524 -96.6901 140.5634 21.6552 -9.2480 53.5262 12.8268 -1382.7883 -1435.5697 -538.8494 -25.8881 44.9221 -33.5419 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-25T00:00:00.000 0 Electronic spectrum Malathion CONF630 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1982.0623885 RMSD=3.329e-09 PG=C01 [X(C10H19O6P1S2)] 0 -1.3052580079 -1.3244819521 0.1189814349 0 -2.1887900614 1.6416200975 1.7396315687 0 -2.5438716675 0.3977804815 0.2796349214 0 0.5103263777 1.3961236466 -0.8749842927 0 3.5818675706 -2.2377479351 1.2089556523 0 -4.000093679 -0.3033632003 0.2762595479 0 -2.4876992914 0.9810584667 -1.2159019819 0 1.3064624706 -0.467046731 -1.8705592818 0 3.0618065638 -0.0597621943 0.9284033826 0 0.3913278172 -0.5988765208 0.3650681565 0 1.3374331309 -1.7420275427 0.7224422848 0 0.8060697404 0.1011845506 -0.9222577297 0 2.7418823904 -1.2309762891 0.9572843544 0 0.7570236545 2.2010757543 -2.0693025512 0 4.9926392389 -1.9138420144 1.4271072389 0 2.2028592565 2.6503172852 -2.1283664488 0 5.7194292479 -1.7460812499 0.1081407001 0 -4.6318509621 -0.7887043333 1.4919613617 0 -2.9503690051 2.3196436031 -1.5439344909 0 0.3292780987 0.1234531527 1.1776900789 0 1.0041673562 -2.2454263596 1.6334764918 0 1.3785268644 -2.4932582794 -0.0701682029 0 0.4675387583 1.6192855847 -2.9454995218 0 0.0763417693 3.0440683397 -1.9570138238 0 5.0533918573 -1.0183733372 2.0470602422 0 5.3689753898 -2.7668012665 1.9909579925 0 2.4689141865 3.211037288 -1.2286978755 0 2.3421673088 3.302129562 -2.9959573583 0 2.8773271622 1.7972243669 -2.2246351025 0 5.6310407899 -2.6500570838 -0.5000555912 0 6.7805741355 -1.5643934702 0.3031161045 0 5.3232032827 -0.8991587 -0.4558679876 0 -3.9928463347 -1.518687674 1.9934172994 0 -5.5555952481 -1.2646369182 1.1681455852 0 -4.850753375 0.0454064878 2.1600916117 0 -4.0105192798 2.4241773597 -1.3050891175 0 -2.7954890453 2.4225601133 -2.6161986956 0 -2.3638446191 3.0640622839 -1.0039715688 Gaussian 16 25-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C10H19O6PS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3053,-1.3245,.119;-2.1888,1.6416,1.7396;-2.5439,.3978,.2796;.5103,1.3961,-.875;3.5819,-2.2377,1.209;-4.0001,-.3034,.2763;-2.4877,.9811,-1.2159;1.3065,-.467,-1.8706;3.0618,-.0598,.9284;.3913,-.5989,.3651;1.3374,-1.742,.7224;.8061,.1012,-.9223;2.7419,-1.231,.9573;.757,2.2011,-2.0693;4.9926,-1.9138,1.4271;2.2029,2.6503,-2.1284;5.7194,-1.7461,.1081;-4.6319,-.7887,1.492;-2.9504,2.3196,-1.5439;.3293,.1235,1.1777;1.0042,-2.2454,1.6335;1.3785,-2.4933,-.0702;.4675,1.6193,-2.9455;.0763,3.0441,-1.957;5.0534,-1.0184,2.0471;5.369,-2.7668,1.991;2.4689,3.211,-1.2287;2.3422,3.3021,-2.996;2.8773,1.7972,-2.2246;5.631,-2.6501,-.5001;6.7806,-1.5644,.3031;5.3232,-.8992,-.4559;-3.9928,-1.5187,1.9934;-5.5556,-1.2646,1.1681;-4.8508,.0454,2.1601;-4.0105,2.4242,-1.3051;-2.7955,2.4226,-2.6162;-2.3638,3.0641,-1.004; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Malathion CONF630 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 32 32 31 16 16 16 16 16 16 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 31.9720718 31.9720718 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 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 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 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 1050 A 936 A 936 1353 1050 87 87 2084.5498490729 38 38 38 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 -0.0440709334 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.493551 0.000000 2.127478 1.950592 0.000000 3.418481 3.765862 3.414376 0.000000 5.089803 6.973636 6.733077 5.194439 0.000000 2.886098 3.034014 1.616229 4.955553 7.880222 0.000000 2.914721 3.043167 1.606238 3.045761 7.285622 2.482664 0.000000 3.393310 5.449472 4.494033 2.257522 4.218562 5.726706 4.113544 0.000000 4.618001 5.578670 5.661614 3.447008 2.256722 7.096130 6.039732 3.328860 0.000000 1.861576 3.683240 3.100971 2.352003 3.684778 4.402249 3.644785 2.419273 2.781986 0.000000 2.742686 4.991793 4.454142 3.617163 2.349451 5.545992 5.079765 2.889670 2.417830 1.526311 0.000000 2.752164 4.292759 3.571361 1.329122 4.209243 4.969840 3.421888 1.213489 2.922191 1.522926 2.526819 0.000000 4.134107 5.759810 5.572365 3.903678 1.335104 6.839481 6.079832 3.262011 1.214466 2.505070 1.512879 3.009103 0.000000 4.633697 4.847555 4.434556 1.461234 6.199183 5.865496 3.570009 2.731348 4.405639 3.728220 4.866084 2.393253 4.987873 0.000000 6.459261 8.019471 7.966134 6.028816 1.463824 9.208004 8.445200 5.153224 2.722946 4.901951 3.726473 5.206459 2.398530 6.862789 0.000000 5.758167 5.938473 5.779606 2.451252 6.077217 7.278948 5.061655 3.253913 4.174466 4.478406 5.307426 3.147030 4.987607 1.515172 6.423069 0.000000 7.037336 8.756610 8.538600 6.162365 2.454119 9.827453 8.749134 5.002545 3.252608 5.456258 4.424847 5.349319 3.138816 6.704236 1.515269 6.057768 0.000000 3.638455 3.454904 2.690193 6.067775 8.345357 1.453480 3.880975 6.831806 7.748633 5.151529 6.093713 6.015924 7.406310 7.117679 9.690250 8.464450 10.487160 0.000000 4.330281 3.438244 2.680336 3.643734 8.427238 3.360832 1.453781 5.098327 6.922448 4.830009 6.326048 4.406685 7.159939 3.746309 9.478442 5.196794 9.717246 4.658956 0.000000 2.426744 2.993539 3.022705 2.421970 4.019401 4.442770 3.794751 3.255058 2.749986 1.089020 2.168789 2.153510 2.775557 3.878459 5.095068 4.563481 5.804552 5.054068 4.794432 0.000000 2.911233 5.031439 4.626879 4.449398 2.612435 5.536811 5.542770 3.941102 3.083526 2.166924 1.092913 3.475285 2.122734 5.791635 4.007548 6.289406 4.980933 5.822952 6.824527 2.504956 0.000000 2.933346 5.753116 4.885251 4.065562 2.560499 5.817664 5.322714 2.711482 3.122896 2.180063 1.092826 2.790143 2.123147 5.139998 3.954664 5.601078 4.408344 6.439751 6.638927 3.083059 1.761809 0.000000 4.604304 5.385818 4.578445 2.082946 6.468017 5.834042 3.483141 2.492403 4.955457 3.985713 5.050638 2.552007 5.341194 1.090872 7.216593 2.177629 6.944981 7.175880 3.759917 4.388317 6.015895 5.100044 0.000000 5.030189 4.556629 4.344071 2.018626 7.085877 5.728013 3.373361 3.721371 5.183859 4.331550 5.628192 3.203715 5.820159 1.089299 7.759068 2.169442 7.684714 6.982310 3.139491 4.291892 6.459972 5.993151 1.777680 0.000000 6.651588 7.721352 7.927654 5.916721 2.086786 9.252706 8.456519 5.448962 2.477245 4.973924 4.010815 5.301887 2.564349 6.765211 1.090824 6.246520 2.175448 9.703855 9.386042 4.937289 4.251227 4.490276 7.274129 7.570143 0.000000 7.080252 8.753123 8.692316 7.010709 2.021183 9.838098 9.276731 6.058399 3.712157 5.667485 4.348865 6.126359 3.213854 7.901621 1.089539 7.505884 2.170182 10.206782 10.372024 5.866304 4.410349 4.499638 8.223774 8.795718 1.777566 0.000000 6.052400 5.741799 5.942853 2.693528 6.072074 7.514251 5.435162 3.910445 3.962668 4.622975 5.442430 3.539794 4.958277 2.158056 6.299752 1.092976 6.076678 8.591902 5.501144 4.461157 6.333287 5.922003 3.080030 2.506537 5.941215 7.383163 0.000000 6.664240 6.761114 6.560345 3.389252 7.064587 7.995702 5.646555 4.067665 5.217356 5.506370 6.346614 4.111675 6.028013 2.140955 7.334498 1.094066 6.820979 9.247338 5.575356 5.619167 7.348284 6.563183 2.519671 2.505986 7.172831 8.418005 1.774139 0.000000 5.721154 6.434685 6.133450 2.754112 5.344803 7.613531 5.519708 2.778472 3.663889 4.316023 4.856217 2.977053 4.394651 2.164003 5.619767 1.091761 5.106310 8.768573 5.890528 4.568356 5.893791 5.029550 2.521584 3.077622 5.559697 6.694017 1.776952 1.773717 0.000000 7.088907 9.196980 8.759362 6.537115 2.699968 9.943258 8.922521 5.034460 3.918046 5.693011 4.555665 5.570272 3.533393 7.053515 2.159520 6.519033 1.093109 10.618838 9.971369 6.214167 5.111129 4.277063 7.132267 8.087056 3.079589 2.507480 6.699432 7.243945 5.507760 0.000000 8.091486 9.632839 9.528692 7.033391 3.392002 10.854203 9.730757 5.991238 4.060065 6.462084 5.462158 6.322214 4.104891 7.489345 2.140603 6.680671 1.094100 11.500369 10.639013 6.725543 5.966619 5.494019 7.780985 8.443509 2.514486 2.507430 6.613744 7.366572 5.738060 1.773465 0.000000 6.666922 8.228355 8.007115 5.348623 2.756031 9.370958 8.069886 4.280453 2.781134 5.008742 4.240897 4.650022 2.961473 5.750184 2.164359 5.013240 1.091961 10.144424 8.944080 5.352900 4.983158 4.272047 6.009851 6.732907 2.520250 3.078497 5.063392 5.743645 4.047385 1.778303 1.772717 0.000000 3.282432 3.647817 2.951174 6.082961 7.649099 2.103734 4.337503 6.642209 7.282228 4.766399 5.484263 5.844206 6.820038 7.273486 9.011981 8.529740 9.896175 1.092090 5.322819 4.694976 5.062396 5.836079 7.357636 7.278938 9.060222 9.444655 8.631725 9.395027 8.717025 10.005829 10.905310 9.652543 0.000000 4.378321 4.484228 3.552965 6.931770 9.189224 2.034476 4.487629 7.547033 8.704528 6.037720 6.923900 6.834181 8.300225 7.895657 10.571366 9.294486 11.334971 1.088426 5.195156 6.046372 6.648982 7.150173 7.843292 7.749211 10.648180 11.058018 9.495750 10.028448 9.591670 11.394872 12.370093 11.005419 1.785441 0.000000 4.314309 3.132209 2.996996 6.306925 8.787864 2.096207 4.225731 7.376995 8.008541 5.578228 6.599652 6.442332 7.792562 7.347234 10.063215 8.656205 10.915525 1.090897 4.743777 5.272943 6.309147 7.086805 7.538461 7.086522 9.961752 10.600942 8.665024 9.430228 9.056375 11.144950 11.888128 10.547267 1.791696 1.788008 0.000000 4.837237 3.633375 2.961197 4.656171 9.257338 3.152816 2.099887 6.078588 7.821524 5.595046 7.075927 5.361193 8.004587 4.833556 10.360510 6.271762 10.679896 4.304899 1.091739 5.503759 7.455699 7.399191 4.836507 4.184699 10.258779 11.215396 6.527484 6.632229 6.977182 10.925000 11.616485 9.944049 5.140685 4.702287 4.286260 0.000000 4.872609 4.466678 3.542442 3.874766 8.776158 4.153077 2.033099 5.072653 7.282447 5.307809 6.750656 4.607542 7.535290 3.601180 9.788138 5.027260 9.864250 5.528239 1.088269 5.426201 7.367987 6.933250 3.376543 3.011347 9.756584 10.715122 5.500981 5.226220 5.720595 10.060612 10.775861 9.034047 6.181881 5.961113 5.717335 1.787543 0.000000 4.651983 3.095375 2.964644 3.325585 8.267873 3.956748 2.097417 5.166320 6.552102 4.783552 6.307017 4.339779 6.954303 3.408738 9.209100 4.721253 9.471726 5.120288 1.090747 4.545299 6.818380 6.764698 3.724734 2.619771 8.999471 10.137311 4.840213 5.115783 5.528542 9.839882 10.332061 8.665924 5.713106 5.800259 5.030735 1.792111 1.788049 0.000000 C10H19O6PS2 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 0 311.20716099999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;4;5;6;7;8;9;3;1;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nS0S0P0O0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9539,-1.3119,-1.0015;-2.5206,-.3748,1.9771;-2.5801,-.4051,.0276;.1069,1.6907,.2416;4.0253,-1.7089,-.0236;-3.815,-1.2083,-.6374;-2.6982,1.0072,-.7284;1.3249,1.1359,-1.5763;2.973,-.037,1.0674;.512,-.6007,-.101;1.7198,-1.4799,-.4137;.7156,.8334,-.5714;2.9562,-.977,.2986;.1233,3.1072,-.1168;5.3142,-1.3308,.5582;1.4099,3.7646,.3395;5.9523,-.2029,-.2272;-4.2836,-2.4821,-.1176;-3.4863,2.1074,-.1973;.2862,-.614,.9642;1.5392,-2.5086,-.0918;1.9329,-1.505,-1.4852;-.0275,3.1942,-1.1937;-.7442,3.5142,.4014;5.1606,-1.0673,1.6055;5.9017,-2.2467,.5011;1.5436,3.6422,1.4173;1.3664,4.8347,.1157;2.2741,3.3386,-.1738;6.0815,-.4859,-1.2751;6.9378,.016,.1946;5.3471,.7046,-.177;-3.4737,-3.2146,-.1047;-5.065,-2.8049,-.8031;-4.6918,-2.3511,.8856;-4.5345,1.8154,-.1083;-3.3813,2.9123,-.9221;-3.0946,2.418,.7722; 0.4637427 0.1644364 0.1386402 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= 936 RedAO= T EigKep= 2.77D-06 NBF= 936 NBsUse= 936 1.00D-06 EigRej= -1.00D+00 NBFU= 936 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= 1032 1032 1032 1032 1032 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1982.06744385447 -1982.15714939596 -0.089705541483 -1982.15357661536 0.003572780597 -1982.15962256220 -0.006045946837 -1982.15970948708 -0.000086924878 -1982.15971855378 -0.000009066703 -1982.15972013042 -0.000001576636 -1982.15972021795 -0.000000087536 -1982.15972023557 -0.000000017616 -1982.15972023606 -0.000000000492 -1982.15972023638 -0.000000000323 -1982.15972023643 -0.000000000049 -1982.15972024 12 1.976698504049e+03 -8.853252298557e+03 2.809884649298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322397659 LenY= 11321294109 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. PT10026S 2024-09-25T02:08:43.000 -88.87168 -88.81553 -77.18625 -19.17580 -19.17549 -19.16765 -19.16538 -19.12395 -19.12260 -10.31401 -10.31381 -10.23355 -10.22523 -10.22478 -10.22449 -10.22394 -10.19709 -10.15873 -10.15762 -7.95721 -7.90289 -6.66473 -5.92037 -5.91753 -5.91185 -5.86630 -5.86025 -5.85999 -4.82712 -4.82669 -4.82535 -1.11728 -1.11409 -1.08056 -1.04162 -1.03139 -1.02923 -0.84376 -0.78680 -0.77530 -0.76458 -0.72728 -0.70869 -0.70039 -0.68598 -0.65775 -0.62434 -0.57369 -0.56241 -0.55189 -0.53025 -0.52533 -0.52130 -0.50134 -0.49378 -0.48822 -0.48295 -0.47802 -0.46958 -0.46087 -0.45477 -0.45007 -0.44805 -0.43593 -0.42253 -0.41651 -0.40718 -0.40081 -0.39301 -0.38552 -0.37789 -0.37314 -0.36684 -0.35994 -0.35641 -0.34629 -0.34462 -0.34055 -0.32985 -0.31827 -0.31680 -0.31447 -0.30377 -0.29526 -0.27569 -0.25686 -0.25112 -0.04047 -0.02033 -0.00870 0.00156 0.00856 0.01394 0.01497 0.01875 0.02097 0.02624 0.02840 0.03369 0.03890 0.04248 0.04494 0.04885 0.04913 0.05606 0.05706 0.06239 0.06508 0.06924 0.07137 0.07413 0.07710 0.08195 0.08380 0.08688 0.08811 0.09187 0.09462 0.09664 0.09779 0.10195 0.10379 0.10964 0.11477 0.11627 0.11944 0.12245 0.12655 0.13141 0.13319 0.13881 0.14256 0.14589 0.14830 0.15281 0.15631 0.15861 0.15945 0.16412 0.16963 0.17201 0.17544 0.17868 0.18016 0.18287 0.19059 0.19412 0.19548 0.19861 0.20108 0.20400 0.20618 0.20899 0.21063 0.21205 0.21673 0.21909 0.22459 0.22562 0.22922 0.23165 0.23439 0.23721 0.23865 0.24416 0.24714 0.25423 0.25564 0.25860 0.25975 0.26289 0.26646 0.26886 0.27601 0.27647 0.28293 0.28479 0.28632 0.29191 0.29508 0.29829 0.30187 0.30599 0.30710 0.31194 0.31546 0.31689 0.32058 0.32843 0.33013 0.33156 0.33260 0.33703 0.33962 0.34297 0.34615 0.34812 0.34971 0.35221 0.35337 0.36142 0.36548 0.36656 0.36870 0.37636 0.38099 0.38574 0.38845 0.39319 0.39374 0.39677 0.40405 0.41074 0.41498 0.41646 0.42050 0.42468 0.42606 0.43505 0.43651 0.44258 0.44339 0.45233 0.45360 0.45765 0.46370 0.46732 0.47257 0.47605 0.48395 0.48755 0.49301 0.49475 0.49644 0.50077 0.50796 0.51360 0.51837 0.52296 0.52742 0.52990 0.53129 0.54026 0.54210 0.54430 0.54663 0.55488 0.56062 0.56686 0.56801 0.57365 0.57634 0.58039 0.58617 0.58956 0.59713 0.60002 0.60087 0.60876 0.60899 0.61476 0.61754 0.62392 0.63242 0.63990 0.64564 0.64802 0.64987 0.65805 0.66426 0.66702 0.67444 0.67712 0.67866 0.68110 0.68610 0.68917 0.69552 0.69724 0.70028 0.70972 0.71332 0.72114 0.72287 0.72658 0.73010 0.73635 0.74076 0.75257 0.75371 0.75709 0.76378 0.77248 0.78072 0.78428 0.78967 0.80020 0.80581 0.80739 0.81648 0.82389 0.82832 0.83857 0.84365 0.84898 0.85159 0.85619 0.86213 0.86972 0.87363 0.87733 0.87946 0.88961 0.89322 0.90199 0.90542 0.91031 0.92098 0.92726 0.93261 0.94038 0.94170 0.95010 0.95160 0.96159 0.96708 0.97531 0.98394 0.98745 0.98920 0.99309 0.99869 1.01168 1.01250 1.01972 1.03098 1.03937 1.04605 1.05108 1.05328 1.05846 1.06486 1.06651 1.07338 1.07532 1.07844 1.08385 1.09256 1.09607 1.09849 1.10681 1.11202 1.11606 1.11896 1.12403 1.12481 1.13165 1.13705 1.14066 1.14226 1.14626 1.15103 1.15520 1.15614 1.16038 1.16808 1.17616 1.17911 1.18283 1.18753 1.19221 1.19405 1.20327 1.20946 1.21139 1.21779 1.21839 1.22242 1.22553 1.22710 1.23310 1.24182 1.24511 1.25092 1.25520 1.26288 1.26656 1.27015 1.27337 1.27864 1.28269 1.29059 1.29712 1.29931 1.31095 1.31508 1.31879 1.32122 1.32464 1.33658 1.33905 1.34142 1.34597 1.35394 1.36317 1.36434 1.36952 1.37433 1.38325 1.38507 1.39403 1.39445 1.40059 1.40519 1.41433 1.42078 1.42769 1.42960 1.43428 1.44345 1.44989 1.45234 1.46081 1.46635 1.47518 1.48084 1.48251 1.48627 1.49059 1.50357 1.50707 1.51703 1.52060 1.52463 1.52663 1.54080 1.54900 1.55182 1.56366 1.57675 1.58080 1.58715 1.59889 1.61136 1.61641 1.63005 1.63612 1.65190 1.66268 1.66913 1.68026 1.68813 1.69035 1.71008 1.71363 1.72080 1.73863 1.74179 1.75324 1.76323 1.77810 1.78275 1.78977 1.79863 1.80113 1.81156 1.81946 1.82828 1.84479 1.85631 1.85962 1.87295 1.87936 1.88992 1.89509 1.90202 1.91097 1.91799 1.92536 1.93573 1.94356 1.95022 1.95805 1.96308 1.96760 1.98392 1.99024 2.00132 2.01037 2.01261 2.02220 2.02894 2.03455 2.04088 2.05222 2.05833 2.06335 2.07620 2.08703 2.09912 2.10599 2.11196 2.11673 2.12731 2.13397 2.13925 2.15132 2.16984 2.17806 2.18710 2.19473 2.19721 2.21048 2.21485 2.22124 2.22640 2.22957 2.23844 2.25157 2.25585 2.26673 2.27955 2.28314 2.28844 2.29993 2.30841 2.32110 2.32879 2.34286 2.35870 2.36936 2.38619 2.39596 2.40802 2.43575 2.44229 2.46370 2.48311 2.49148 2.49792 2.54681 2.57861 2.59074 2.62988 2.67338 2.68123 2.69854 2.71560 2.73853 2.74869 2.76830 2.78804 2.79332 2.80495 2.82424 2.83624 2.84247 2.86720 2.87632 2.88414 2.88762 2.89580 2.91508 2.92116 2.92796 2.93397 2.94345 2.95121 2.95300 2.96181 2.96536 2.97162 2.98055 2.99096 2.99941 3.00681 3.02529 3.03406 3.04610 3.04807 3.05854 3.06307 3.07278 3.08442 3.08850 3.09691 3.10498 3.10973 3.11717 3.12118 3.14639 3.15537 3.16510 3.17625 3.18662 3.19744 3.20247 3.22165 3.23364 3.24338 3.24568 3.26989 3.27982 3.29359 3.29918 3.30556 3.31138 3.31540 3.32348 3.33031 3.33655 3.34764 3.34884 3.36548 3.36862 3.37117 3.38452 3.40718 3.41251 3.43691 3.44689 3.46825 3.48158 3.50579 3.51821 3.52254 3.54074 3.55711 3.56745 3.56897 3.57261 3.59234 3.60161 3.60919 3.61851 3.62413 3.64311 3.64717 3.65483 3.65937 3.67800 3.68649 3.70173 3.71561 3.72571 3.73868 3.75078 3.75828 3.76769 3.77309 3.78520 3.79279 3.80068 3.81162 3.81994 3.85366 3.85572 3.87271 3.88833 3.89519 3.89941 3.91498 3.94376 3.95370 3.96153 3.98040 3.99404 4.03171 4.04653 4.08365 4.09990 4.10523 4.12124 4.15931 4.16623 4.18097 4.18873 4.19301 4.21478 4.23010 4.23575 4.24043 4.25944 4.26593 4.28009 4.29313 4.30588 4.31166 4.31602 4.31779 4.32273 4.32724 4.34260 4.34675 4.36320 4.37501 4.38877 4.39860 4.40624 4.41985 4.43262 4.43805 4.44347 4.44881 4.45935 4.46285 4.46670 4.47313 4.48844 4.50414 4.50636 4.51301 4.52559 4.53837 4.55557 4.56965 4.58318 4.59095 4.60459 4.60833 4.62102 4.64410 4.65327 4.65919 4.67165 4.69085 4.70330 4.70929 4.71347 4.73846 4.74469 4.74996 4.76342 4.77328 4.78373 4.81409 4.83509 4.84090 4.87643 4.89965 4.92056 4.97161 5.02463 5.02642 5.07133 5.08520 5.09287 5.09519 5.11356 5.13280 5.14431 5.17428 5.18115 5.19111 5.19789 5.20909 5.22876 5.23365 5.24249 5.27579 5.29304 5.30925 5.33096 5.34120 5.38424 5.39511 5.40709 5.42314 5.43807 5.45490 5.46144 5.47999 5.48999 5.51431 5.52337 5.53388 5.53931 5.55144 5.56342 5.57432 5.60169 5.61633 5.62448 5.63246 5.64464 5.65654 5.68210 5.68351 5.69848 5.71415 5.72229 5.75761 5.76072 5.76982 5.78490 5.79511 5.80468 5.81338 5.81599 5.82706 5.83699 5.84754 5.85442 5.86414 5.91915 5.94022 5.94370 5.96986 6.05231 6.08694 6.11586 6.14153 6.28446 6.33390 6.33575 6.34156 6.35707 6.36871 6.40210 6.41492 6.53061 6.91609 6.92926 7.06042 7.09780 7.13810 7.20665 7.21943 7.22757 7.23381 7.24247 7.26346 7.27182 7.29947 7.33247 7.34151 7.38198 7.39624 7.40610 7.41543 7.44347 7.48610 7.48657 7.51776 7.57859 7.65328 7.68710 7.72153 7.73498 7.76864 7.83256 7.87960 7.88521 7.89639 7.90127 7.91858 7.92026 7.93571 7.94285 7.98609 7.99321 8.04229 8.08144 8.10738 8.12687 8.14791 8.17870 8.22073 8.23877 8.24741 8.26942 8.28809 8.34832 8.40315 8.41972 8.48991 8.55877 8.76888 14.23436 14.24784 14.26731 14.37212 14.39302 14.40257 14.41160 14.41949 14.42927 14.43346 14.44790 14.45086 14.47507 14.48492 14.49301 14.49994 14.50457 14.57942 14.61041 14.68123 14.68671 14.69810 14.75611 14.76570 14.78184 14.87482 14.89412 14.91882 14.94615 15.09451 15.10488 15.20859 15.22636 17.48894 17.52947 17.56056 17.74620 17.84131 18.00490 24.25346 24.25631 24.26695 24.27462 24.33191 24.49783 24.50574 24.51332 25.09087 25.11879 50.14147 50.14279 50.23235 50.25477 50.48069 50.50774 164.04643 189.35244 189.52697 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 S S P O O O O O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.739860 -0.763336 1.109420 -0.467985 -0.582748 -0.422789 -0.377586 -0.766582 -0.734866 -0.226628 0.004672 0.855009 0.780712 0.101125 0.080690 -0.539853 -0.430348 -0.123181 -0.121470 0.223746 0.177369 0.218923 0.174935 0.175156 0.176956 0.161330 0.163650 0.160794 0.181142 0.159931 0.161944 0.180043 0.179445 0.168853 0.181579 0.175392 0.168802 0.175615 -0.00000 -0.5496 -0.5516 -0.2425 0.8156 -104.6235 -112.0824 -150.6242 -7.3217 6.0283 1.2585 17.8199 10.3610 -28.1808 -7.3217 6.0283 1.2585 65.0572 40.4674 -6.6635 -42.5839 -49.3646 -1.6402 11.6629 -4.0024 -2.0653 -4.5514 -6018.4633 -2124.5207 -838.4175 -99.3587 145.5827 17.0326 -7.7659 55.1915 13.2634 -1385.9392 -1427.3351 -537.3788 -22.4860 45.4150 -33.1052 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-25T00:00:00.000 0 Single Point Malathion CONF630 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1982.1597202 RMSD=2.170e-09 Dipole=-0.2671942,-0.1653296,0.065123 Quadrupole=11.4981526,-2.0428945,-9.4552581,-4.8337863,3.6160566,-15.4331701 PG=C01 [X(C10H19O6P1S2)] 0 -1.3052580079 -1.3244819521 0.1189814349 0 -2.1887900614 1.6416200975 1.7396315687 0 -2.5438716675 0.3977804815 0.2796349214 0 0.5103263777 1.3961236466 -0.8749842927 0 3.5818675706 -2.2377479351 1.2089556523 0 -4.000093679 -0.3033632003 0.2762595479 0 -2.4876992914 0.9810584667 -1.2159019819 0 1.3064624706 -0.467046731 -1.8705592818 0 3.0618065638 -0.0597621943 0.9284033826 0 0.3913278172 -0.5988765208 0.3650681565 0 1.3374331309 -1.7420275427 0.7224422848 0 0.8060697404 0.1011845506 -0.9222577297 0 2.7418823904 -1.2309762891 0.9572843544 0 0.7570236545 2.2010757543 -2.0693025512 0 4.9926392389 -1.9138420144 1.4271072389 0 2.2028592565 2.6503172852 -2.1283664488 0 5.7194292479 -1.7460812499 0.1081407001 0 -4.6318509621 -0.7887043333 1.4919613617 0 -2.9503690051 2.3196436031 -1.5439344909 0 0.3292780987 0.1234531527 1.1776900789 0 1.0041673562 -2.2454263596 1.6334764918 0 1.3785268644 -2.4932582794 -0.0701682029 0 0.4675387583 1.6192855847 -2.9454995218 0 0.0763417693 3.0440683397 -1.9570138238 0 5.0533918573 -1.0183733372 2.0470602422 0 5.3689753898 -2.7668012665 1.9909579925 0 2.4689141865 3.211037288 -1.2286978755 0 2.3421673088 3.302129562 -2.9959573583 0 2.8773271622 1.7972243669 -2.2246351025 0 5.6310407899 -2.6500570838 -0.5000555912 0 6.7805741355 -1.5643934702 0.3031161045 0 5.3232032827 -0.8991587 -0.4558679876 0 -3.9928463347 -1.518687674 1.9934172994 0 -5.5555952481 -1.2646369182 1.1681455852 0 -4.850753375 0.0454064878 2.1600916117 0 -4.0105192798 2.4241773597 -1.3050891175 0 -2.7954890453 2.4225601133 -2.6161986956 0 -2.3638446191 3.0640622839 -1.0039715688