Gaussian 16 GINC-CIBELES09 ALCAMI Optimization Disulfoton CONF1025 water EM64L-G16RevC.01 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 73 73 454 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C8H19O2PS3)] C1[X(C8H19O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 255.25316099999992 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3217,-.1714,1.8893;-3.5344,-.9808,-.1454;3.0501,1.2121,.7258;1.3931,.3862,.1973;1.4682,-.9145,-.7349;.4359,1.2244,-.7729;-1.1179,-1.057,1.1726;-2.2797,-.1341,.854;2.1728,-2.0925,-.2979;.4388,2.6658,-.7988;-2.7331,-.9058,-1.7775;2.2774,-3.0372,-1.467;-.1611,3.2875,.4383;-2.8066,.4609,-2.4306;-1.4045,-1.7903,1.9262;-.7806,-1.6141,.3001;-1.9541,.7631,.331;-2.7693,.1932,1.7713;3.1638,-1.8107,.0645;1.6279,-2.5541,.5283;1.46,3.0172,-.9557;-.1439,2.9228,-1.6812;-1.6971,-1.2387,-1.683;-3.2443,-1.651,-2.3884;1.2943,-3.3361,-1.8304;2.8371,-2.594,-2.2898;2.8047,-3.9361,-1.1497;.4337,3.0874,1.3292;-.1934,4.3685,.3014;-1.1796,2.9421,.6133;-2.3372,1.2322,-1.8193;-2.2872,.446,-3.3901;-3.8392,.7576,-2.6105; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6490524/Gau-1924557.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6490524/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Disulfoton CONF1025 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 32 32 31 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 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 0 1 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 (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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 8 11 4 5 6 9 10 8 15 16 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 2.0789 1.8358 1.8138 1.8198 1.9253 1.602 1.6 1.4405 1.4417 1.5176 1.0899 1.0887 1.0883 1.0901 1.5068 1.0921 1.092 1.5089 1.0914 1.0882 1.5165 1.0922 1.0908 1.0899 1.0893 1.0895 1.0897 1.0901 1.0896 1.0904 1.0912 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 15 2 2 2 7 7 17 5 5 5 12 12 19 6 6 6 13 13 21 2 2 2 14 14 23 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 3 5 6 5 6 6 9 10 8 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 102.4617 99.8075 109.5816 106.2534 109.0066 117.885 117.1721 95.7719 120.6878 122.2378 112.8857 105.1224 108.4686 110.6688 112.3393 106.9387 111.1834 109.0851 107.0468 111.9109 110.4725 106.9341 108.1329 109.4827 109.3341 110.8696 110.897 108.1075 113.3543 109.0509 104.4543 110.9311 110.7712 107.9642 113.7022 109.1176 105.53 110.9707 110.5955 106.5511 111.5978 111.507 108.9572 108.859 107.9074 107.8776 112.1821 108.5058 111.8785 107.5127 108.7105 107.8685 112.0407 110.0781 111.2579 107.3196 107.9361 108.0386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 11 11 11 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 7 7 7 8 8 8 11 11 11 5 5 5 6 6 6 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 5 6 8 15 16 7 17 18 14 23 24 9 9 9 10 10 10 12 19 20 13 21 22 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -175.1063 -46.7331 55.4606 -88.5124 150.761 36.6539 -78.3606 45.5273 160.8975 -75.9957 48.4656 162.6231 -64.3774 58.9364 -176.1197 97.9169 -27.2011 -152.6715 -170.0485 -49.1522 69.1101 -70.8389 53.2709 168.4831 168.6347 46.369 -72.6618 -73.8558 163.8785 44.8478 45.5953 -76.6704 164.2988 -60.6836 61.2992 -179.7384 179.2866 -58.7306 60.2319 59.1802 -178.837 -59.8745 65.9213 -175.4483 -56.5613 -57.1587 61.4718 -179.6413 -177.0424 -58.4119 60.4751 59.175 178.5113 -61.7553 -64.2823 55.054 174.7873 177.6874 -62.9763 56.7571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 A 454 A 712 468 1563.9067834307 33 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= 454 RedAO= T EigKep= 1.18D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 Berny optimization. local minimum Step number 27 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00286 0.00399 0.00460 0.00540 0.00624 0.00690 0.01052 0.01171 0.01508 0.02292 0.02913 0.04622 0.04746 0.05138 0.05291 0.05467 0.05543 0.05608 0.05687 0.05720 0.05722 0.05801 0.05844 0.05926 0.06003 0.06052 0.06695 0.08741 0.11207 0.11507 0.11743 0.11900 0.12033 0.12277 0.13241 0.13584 0.13787 0.14024 0.14319 0.14647 0.15524 0.15901 0.15993 0.16018 0.16090 0.16093 0.16156 0.16305 0.16473 0.16726 0.18551 0.21032 0.21799 0.22740 0.23019 0.24131 0.24226 0.24688 0.25077 0.25496 0.26395 0.28810 0.30716 0.31423 0.31737 0.31797 0.33593 0.34515 0.34570 0.34616 0.34622 0.34672 0.34711 0.34758 0.34794 0.34817 0.34832 0.34874 0.34882 0.34904 0.34916 0.34936 0.35066 0.35160 0.35591 0.37169 0.39106 0.39475 0.40797 0.44743 0.51647 0.52856 0.83623 -9.93637173e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 4.00444 3.51562 3.47307 3.48811 3.69656 3.04521 3.04433 2.76875 2.76970 2.87446 2.06233 2.05608 2.05511 2.06226 2.85455 2.06286 2.06508 2.86076 2.06332 2.05844 2.87932 2.06286 2.06491 2.06370 2.06440 2.06608 2.06278 2.06710 2.06352 2.06207 2.06877 2.06585 1.78419 1.77852 1.92785 1.84795 1.90696 2.06105 2.03637 1.66038 2.13625 2.16970 1.98498 1.80880 1.87225 1.94260 1.95770 1.88902 1.95785 1.90222 1.83650 1.94430 1.93390 1.88462 1.86849 1.88197 1.90422 1.95799 1.94633 1.90289 1.95808 1.89533 1.80474 1.95425 1.94655 1.89806 2.00737 1.89929 1.80613 1.93712 1.93435 1.87094 1.93501 1.93414 1.90408 1.90145 1.89531 1.89297 1.94901 1.89376 1.93693 1.88927 1.89955 1.89397 1.95190 1.90854 1.94232 1.87451 1.89402 1.89035 -2.92778 -0.67723 1.09281 -1.29930 2.87206 0.87596 -1.11688 1.04465 3.06215 -0.96924 1.21615 -3.08151 -1.17282 0.99687 -3.12251 1.54401 -0.65772 -2.84012 2.84210 -1.33096 0.73347 -1.41300 0.75644 2.77043 3.12974 0.99189 -1.10666 -1.11829 3.02705 0.92850 1.00113 -1.13673 3.04792 -1.08316 1.03059 3.11360 3.13884 -1.03060 1.05241 0.99852 3.11227 -1.08791 1.16611 -3.03616 -0.95673 -0.97025 1.11066 -3.09309 -3.10173 -1.02082 1.05861 1.12406 -3.08517 -0.99750 -1.04151 1.03245 3.12012 -3.11841 -1.04445 1.04322 0.00004 0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00004 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00004 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00000 -0.00001 0.00006 -0.00000 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00004 -0.00016 -0.00002 0.00001 -0.00001 0.00011 -0.00023 -0.00000 -0.00000 -0.00003 -0.00002 -0.00001 0.00006 -0.00000 0.00007 0.00001 0.00001 0.00001 -0.00004 -0.00006 0.00002 0.00002 -0.00004 -0.00002 -0.00000 0.00002 -0.00014 -0.00000 0.00010 -0.00004 0.00009 -0.00000 0.00005 0.00003 0.00000 -0.00002 -0.00004 -0.00002 -0.00003 -0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00036 0.00030 0.00035 0.00002 0.00006 0.00008 -0.00040 -0.00033 -0.00039 -0.00037 -0.00035 -0.00036 -0.00081 -0.00087 -0.00079 -0.00006 -0.00010 -0.00019 0.00069 0.00069 0.00070 -0.00027 -0.00042 -0.00037 -0.00008 -0.00015 -0.00005 -0.00013 -0.00020 -0.00010 -0.00010 -0.00017 -0.00007 -0.00029 -0.00030 -0.00027 -0.00032 -0.00033 -0.00030 -0.00033 -0.00033 -0.00031 -0.00010 -0.00008 -0.00007 0.00003 0.00005 0.00007 -0.00000 0.00002 0.00003 -0.00024 -0.00025 -0.00026 -0.00030 -0.00031 -0.00032 -0.00024 -0.00025 -0.00025 0.00020 0.00006 0.00005 0.00004 -0.00011 -0.00006 -0.00008 0.00003 0.00008 -0.00007 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00010 -0.00002 0.00003 0.00004 0.00002 0.00001 -0.00008 0.00012 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00006 -0.00008 0.00005 0.00005 0.00003 0.00002 -0.00003 -0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00016 0.00003 -0.00012 0.00002 -0.00006 -0.00003 -0.00004 -0.00007 0.00003 0.00005 0.00000 0.00003 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00001 -0.00004 0.00001 0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00019 0.00022 0.00015 0.00017 0.00016 0.00015 0.00020 0.00016 0.00017 -0.00002 -0.00005 -0.00003 -0.00018 -0.00017 -0.00021 -0.00031 -0.00033 -0.00031 0.00004 0.00006 0.00007 0.00007 0.00022 0.00014 -0.00001 0.00011 0.00003 -0.00001 0.00011 0.00004 -0.00000 0.00012 0.00004 0.00009 0.00009 0.00007 0.00009 0.00009 0.00007 0.00006 0.00005 0.00004 0.00041 0.00040 0.00038 0.00025 0.00024 0.00022 0.00032 0.00031 0.00029 0.00007 0.00008 0.00008 0.00016 0.00016 0.00017 0.00009 0.00010 0.00010 0.00018 0.00007 0.00003 0.00004 -0.00012 0.00000 -0.00009 0.00005 0.00005 -0.00004 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00007 0.00003 -0.00013 0.00003 0.00003 0.00001 0.00003 -0.00012 0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00004 0.00001 0.00001 -0.00008 0.00006 0.00005 -0.00001 -0.00004 -0.00001 0.00002 -0.00005 0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00003 -0.00003 0.00001 -0.00004 0.00004 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00000 -0.00001 -0.00004 0.00004 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00055 0.00052 0.00050 0.00019 0.00022 0.00023 -0.00020 -0.00018 -0.00023 -0.00040 -0.00039 -0.00039 -0.00099 -0.00104 -0.00100 -0.00037 -0.00043 -0.00049 0.00073 0.00075 0.00078 -0.00020 -0.00020 -0.00023 -0.00009 -0.00004 -0.00001 -0.00014 -0.00009 -0.00006 -0.00010 -0.00005 -0.00002 -0.00020 -0.00021 -0.00020 -0.00023 -0.00024 -0.00023 -0.00027 -0.00028 -0.00027 0.00031 0.00032 0.00031 0.00028 0.00029 0.00029 0.00032 0.00033 0.00032 -0.00017 -0.00018 -0.00018 -0.00014 -0.00015 -0.00015 -0.00015 -0.00015 -0.00015 4.00462 3.51568 3.47310 3.48815 3.69644 3.04521 3.04425 2.76880 2.76974 2.87442 2.06233 2.05607 2.05510 2.06225 2.85454 2.06285 2.06508 2.86076 2.06333 2.05843 2.87930 2.06285 2.06490 2.06370 2.06440 2.06608 2.06277 2.06710 2.06352 2.06207 2.06877 2.06585 1.78419 1.77845 1.92788 1.84782 1.90699 2.06108 2.03638 1.66040 2.13614 2.16971 1.98498 1.80877 1.87224 1.94260 1.95774 1.88903 1.95786 1.90214 1.83657 1.94436 1.93389 1.88458 1.86848 1.88199 1.90418 1.95800 1.94632 1.90293 1.95810 1.89536 1.80472 1.95422 1.94658 1.89803 2.00737 1.89925 1.80616 1.93715 1.93432 1.87094 1.93500 1.93413 1.90411 1.90145 1.89531 1.89297 1.94900 1.89379 1.93695 1.88927 1.89954 1.89394 1.95194 1.90853 1.94231 1.87449 1.89400 1.89035 -2.92723 -0.67671 1.09331 -1.29911 2.87228 0.87619 -1.11708 1.04448 3.06192 -0.96964 1.21576 -3.08190 -1.17381 0.99583 -3.12351 1.54364 -0.65815 -2.84062 2.84283 -1.33021 0.73425 -1.41320 0.75625 2.77020 3.12965 0.99185 -1.10667 -1.11843 3.02696 0.92844 1.00102 -1.13678 3.04789 -1.08336 1.03039 3.11340 3.13861 -1.03083 1.05218 0.99824 3.11199 -1.08819 1.16642 -3.03584 -0.95642 -0.96997 1.11096 -3.09280 -3.10142 -1.02049 1.05893 1.12389 -3.08534 -0.99768 -1.04165 1.03230 3.11997 -3.11855 -1.04460 1.04307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.001793 0.000590 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.788825e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 8 11 4 5 6 9 10 8 15 16 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 2.1191 1.8604 1.8379 1.8458 1.9561 1.6115 1.611 1.4652 1.4657 1.5211 1.0913 1.088 1.0875 1.0913 1.5106 1.0916 1.0928 1.5138 1.0919 1.0893 1.5237 1.0916 1.0927 1.0921 1.0924 1.0933 1.0916 1.0939 1.092 1.0912 1.0947 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 15 2 2 2 7 7 17 5 5 5 12 12 19 6 6 6 13 13 21 2 2 2 14 14 23 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 3 5 6 5 6 6 9 10 8 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 102.2264 101.9015 110.4578 105.8798 109.2607 118.0895 116.6754 95.1325 122.3982 124.3147 113.7309 103.6367 107.2722 111.3028 112.1677 108.233 112.1768 108.9891 105.2238 111.4003 110.8042 107.981 107.0564 107.8289 109.104 112.1845 111.5167 109.0278 112.1897 108.5946 103.4041 111.9701 111.5293 108.7507 115.0136 108.8216 103.4834 110.989 110.8302 107.1967 110.8681 110.8179 109.0958 108.945 108.5935 108.4593 111.6699 108.5043 110.9777 108.2472 108.8363 108.5166 111.8356 109.3511 111.2866 107.4015 108.5191 108.3091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 11 11 11 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 4 4 4 7 7 7 8 8 8 11 11 11 5 5 5 6 6 6 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 5 6 8 15 16 7 17 18 14 23 24 9 9 9 10 10 10 12 19 20 13 21 22 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 -167.7497 -38.8022 62.6135 -74.4445 164.557 50.189 -63.9927 59.8543 175.4481 -55.5333 69.6805 -176.5578 -67.1978 57.1164 -178.9065 88.4651 -37.6846 -162.727 162.8402 -76.2584 42.0249 -80.959 43.341 158.7342 179.3209 56.831 -63.4067 -64.0732 173.437 53.1992 57.3603 -65.1296 174.6327 -62.0605 59.0486 178.396 179.842 -59.0489 60.2985 57.2108 178.3198 -62.3328 66.8132 -173.9593 -54.8165 -55.5911 63.6364 -177.2208 -177.7163 -58.4888 60.654 64.4041 -176.7671 -57.1524 -59.6739 59.1549 178.7696 -178.6715 -59.8427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0391996855 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3217,-.1714,1.8893;-3.5344,-.9808,-.1454;3.0501,1.2121,.7258;1.3931,.3862,.1973;1.4682,-.9145,-.7349;.4359,1.2244,-.7729;-1.1179,-1.057,1.1726;-2.2797,-.1341,.854;2.1728,-2.0925,-.2978;.4388,2.6658,-.7988;-2.7331,-.9058,-1.7775;2.2773,-3.0372,-1.467;-.1611,3.2875,.4383;-2.8066,.4609,-2.4306;-1.4045,-1.7903,1.9262;-.7806,-1.6141,.3001;-1.9541,.7631,.331;-2.7693,.1932,1.7713;3.1638,-1.8107,.0645;1.6279,-2.5541,.5283;1.46,3.0172,-.9557;-.1439,2.9228,-1.6812;-1.6971,-1.2387,-1.683;-3.2443,-1.651,-2.3884;1.2943,-3.3361,-1.8304;2.8371,-2.594,-2.2898;2.8048,-3.9361,-1.1497;.4337,3.0874,1.3292;-.1934,4.3685,.3014;-1.1796,2.9421,.6133;-2.3372,1.2322,-1.8193;-2.2872,.446,-3.3901;-3.8392,.7576,-2.6105; 0.000000 4.434472 0.000000 3.272895 6.994517 0.000000 2.078922 5.125102 1.925346 0.000000 2.958502 5.037612 3.026328 1.602030 0.000000 3.008086 4.584696 3.013406 1.600019 2.375317 0.000000 1.835815 2.753670 4.766562 3.056019 3.216533 3.376947 0.000000 2.800086 1.813835 5.498660 3.767186 4.144889 3.444778 1.517647 0.000000 3.449724 5.816478 3.569004 2.645216 1.440520 3.774180 3.750027 4.998696 0.000000 3.910198 5.432392 3.355132 2.664483 3.725965 1.441682 4.491014 4.238094 5.089162 0.000000 4.828690 1.819760 6.648093 4.753368 4.328672 3.948307 3.366722 2.779571 5.259753 4.875993 0.000000 4.827225 6.304942 4.843768 3.907893 2.386742 4.694047 4.734564 5.880663 1.506783 6.029217 5.453747 0.000000 3.781932 5.471588 3.834340 3.300209 4.657084 2.465769 4.508862 4.045823 5.910502 1.508925 5.395294 7.041228 0.000000 5.370941 2.798200 6.695361 4.954645 4.800054 3.720784 4.258929 3.379338 5.988519 4.249351 1.516489 6.245894 4.818618 0.000000 2.366860 3.079511 5.504441 3.943793 4.012544 4.445296 1.089884 2.158415 4.223128 5.539032 4.032959 5.159932 5.435510 5.100488 0.000000 2.412848 2.860608 4.779391 2.955825 2.572423 3.269249 1.088720 2.178212 3.051049 4.583905 2.937709 3.807759 4.942557 3.983272 1.750593 0.000000 2.912183 2.401106 5.039789 3.371026 3.957570 2.672699 2.172639 1.088310 5.057776 3.259276 2.799622 5.964923 3.098267 2.905912 3.060489 2.651224 0.000000 3.114620 2.374329 5.999661 4.454245 5.046153 4.220081 2.156080 1.090050 5.824919 4.796974 3.715277 6.811067 4.260784 4.210553 2.412655 3.063584 1.750344 0.000000 3.754274 6.752695 3.096372 2.824804 2.077818 4.165910 4.486464 5.750317 1.092150 5.311360 6.243779 2.153062 6.098122 6.857907 4.933131 3.956308 5.734836 6.490758 0.000000 3.038970 5.438646 4.030532 2.968161 2.075834 4.170221 3.193031 4.607814 1.091977 5.515654 5.201113 2.153273 6.110073 6.124493 3.425359 2.595493 4.886019 5.331757 1.768199 0.000000 4.422372 6.448642 2.935043 2.873309 3.937974 2.072831 5.270168 5.214538 5.200976 1.091352 5.800675 6.130700 2.155111 5.187896 6.294737 5.295894 4.288727 5.770501 5.220410 5.767975 0.000000 4.747605 5.393740 4.349957 3.510749 4.268455 2.011428 4.993205 4.509297 5.695114 1.088211 4.622967 6.436630 2.150746 3.703082 6.067668 4.991452 3.462730 5.124787 6.032811 6.165832 1.762904 0.000000 4.239743 2.409662 5.860381 3.965458 3.320030 3.382943 2.919366 2.827701 4.198024 4.537496 1.092250 4.367757 5.229313 2.162951 3.662783 2.216611 2.851179 3.889978 5.197009 4.204224 5.348733 4.441912 0.000000 5.762299 2.358876 7.583887 5.686987 5.048172 4.941805 4.189895 3.707379 5.823276 5.892979 1.090796 5.767101 6.471912 2.157163 4.692534 3.646809 3.858437 4.574907 6.863404 5.749909 6.780559 5.570711 1.749756 0.000000 4.979700 5.630592 5.504836 4.239945 2.663546 4.759570 4.475581 5.498441 2.160347 6.149762 4.704124 1.089851 7.151106 5.620899 4.877018 3.436523 5.659273 6.476196 3.067995 2.507295 6.415411 6.423789 3.656406 4.873420 0.000000 5.446118 6.913499 4.860577 4.141484 2.666855 4.758849 5.476440 6.489665 2.158809 5.969956 5.842821 1.089302 7.143096 6.418931 6.034164 4.555760 6.410427 7.462672 2.502565 3.066768 5.929715 6.300127 4.771099 6.154866 1.772523 0.000000 5.438170 7.065960 5.484661 4.742324 3.329933 5.690735 5.391559 6.657482 2.126944 7.021871 6.343832 1.089460 7.968650 7.243010 5.637676 4.510919 6.849935 7.526821 2.473957 2.471977 7.084828 7.484793 5.275127 6.583894 1.762064 1.761286 0.000000 3.308565 5.871190 3.275106 3.081906 4.620185 2.808847 4.428160 4.238717 5.701168 2.169333 5.968778 6.980606 1.089732 5.615530 5.246753 4.963668 3.478620 4.339512 5.748437 5.821843 2.505760 3.069710 5.685828 7.056997 7.210108 7.152001 7.816438 0.000000 4.837101 6.322692 4.545701 4.287920 5.634280 3.381641 5.572230 4.993098 6.906697 2.123486 6.212110 8.004767 1.090052 5.437098 6.483657 6.011322 4.012470 5.121389 7.036301 7.161718 2.477938 2.454231 6.135078 7.264810 8.131358 8.023339 8.947686 1.758017 0.000000 3.684633 4.637833 4.571262 3.650306 4.868484 2.735299 4.038549 3.275829 6.116896 2.165538 4.789116 7.213232 1.089642 4.250698 4.916356 4.584359 2.329740 3.380022 6.461895 6.172320 3.071678 2.517496 4.797865 5.862554 7.176927 7.430335 8.142083 1.771059 1.761937 0.000000 4.774256 3.022033 5.958250 4.324033 4.501675 2.963893 3.959658 3.002788 5.805893 3.286726 2.174806 6.296490 3.749187 1.090403 4.902506 3.875081 2.233996 3.762832 6.562685 5.963982 4.283779 2.772670 2.556106 3.075674 5.835872 6.452424 7.321164 4.586139 4.350794 3.190772 0.000000 5.921122 3.757538 6.783435 5.139819 4.796270 3.856287 4.944150 4.283577 5.991469 4.367369 2.150953 6.055242 5.220327 1.091189 5.834662 4.486788 3.749438 5.190040 6.836714 6.299398 5.155556 3.694480 2.469943 2.513312 5.437286 6.058909 7.081693 6.054146 5.779086 4.846087 1.757300 0.000000 6.198682 3.031706 7.668082 5.949631 5.872109 4.676582 5.000991 3.902506 7.043794 5.022394 2.164324 7.288332 5.405903 1.089339 5.744626 4.842629 3.493675 4.545677 7.924223 7.120955 5.993814 4.382574 3.071479 2.490879 6.612078 7.477173 8.264782 6.261522 5.899941 4.715680 1.762734 1.764516 0.000000 C8H19O2PS3 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 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6319,-.0952,1.8746;3.5978,.4012,.6388;-3.2724,-.7798,.066;-1.4514,-.1627,-.0348;-1.1825,1.2746,-.6892;-.4598,-.9668,-.9993;1.0187,.6488,1.5712;2.0825,-.3852,1.2513;-1.787,2.4592,-.1357;-.6537,-2.3606,-1.3124;3.0965,.7467,-1.0761;-1.5531,3.5972,-1.0952;-.3731,-3.2797,-.149;3.0986,-.478,-1.9703;1.2638,1.1813,2.4901;.9205,1.3978,.7872;1.7362,-1.1104,.5173;2.3523,-.9444,2.1472;-2.8555,2.2879,.0117;-1.34,2.6721,.8376;-1.6689,-2.5039,-1.6863;.0361,-2.5535,-2.1317;2.1151,1.2262,-1.0721;3.8044,1.491,-1.443;-.4898,3.7865,-1.2413;-2.0126,3.4038,-2.0636;-2.0015,4.5022,-.6868;-1.0839,-3.1415,.6653;-.464,-4.3102,-.4925;.6355,-3.145,.2408;2.4278,-1.2548,-1.602;2.7648,-.2097,-2.9739;4.0968,-.907,-2.0502; 0.5223701 0.3059251 0.2603455 -88.85932 -88.83587 -88.81377 -77.19196 -19.16482 -19.16339 -10.22903 -10.22849 -10.20612 -10.19490 -10.18948 -10.15851 -10.15701 -10.15399 -7.94696 -7.92263 -7.90266 -6.67553 -5.91052 -5.90672 -5.90115 -5.88641 -5.88280 -5.87654 -5.86679 -5.85941 -5.85916 -4.83747 -4.83720 -4.83563 -1.09474 -1.05136 -0.83423 -0.80482 -0.78215 -0.75845 -0.75039 -0.72568 -0.67122 -0.65872 -0.62697 -0.62088 -0.57081 -0.56562 -0.52399 -0.50472 -0.49246 -0.47998 -0.46881 -0.45561 -0.44355 -0.43564 -0.42899 -0.41514 -0.41408 -0.39237 -0.39169 -0.38591 -0.38177 -0.37880 -0.37148 -0.36170 -0.35717 -0.34875 -0.34023 -0.33153 -0.31899 -0.30683 -0.30410 -0.27443 -0.25647 -0.25078 -0.22664 -0.01062 -0.00090 0.00850 0.00970 0.01457 0.01666 0.02548 0.02862 0.02957 0.03446 0.03584 0.03991 0.04349 0.04962 0.06054 0.06164 0.06463 0.06772 0.06958 0.07482 0.07697 0.08136 0.08324 0.08491 0.08895 0.09656 0.09846 0.10211 0.10460 0.10658 0.10854 0.11148 0.11602 0.11864 0.12388 0.12581 0.12904 0.13505 0.13868 0.14163 0.14524 0.14863 0.15460 0.15769 0.16321 0.16631 0.16895 0.17204 0.17451 0.18076 0.18171 0.18594 0.19120 0.19362 0.19896 0.20293 0.21102 0.21357 0.21659 0.22231 0.22371 0.22682 0.22986 0.23448 0.23989 0.24217 0.24294 0.25301 0.25565 0.25869 0.26609 0.26872 0.27160 0.27877 0.29302 0.29591 0.30295 0.30602 0.31119 0.31768 0.32165 0.33056 0.33307 0.33919 0.34637 0.34944 0.35186 0.35369 0.35894 0.36268 0.36814 0.37007 0.37546 0.38251 0.38607 0.39405 0.40314 0.41184 0.41787 0.42350 0.43018 0.43267 0.44295 0.45521 0.46143 0.47568 0.48171 0.49700 0.50663 0.51913 0.52427 0.54056 0.54788 0.55301 0.56023 0.56921 0.57354 0.58798 0.61318 0.61675 0.62382 0.62747 0.63383 0.64064 0.64938 0.65862 0.66255 0.67323 0.67657 0.68124 0.68734 0.69037 0.69315 0.70296 0.70799 0.71809 0.72036 0.72781 0.73899 0.74100 0.74755 0.75528 0.76228 0.77050 0.78029 0.78548 0.81347 0.81788 0.82790 0.83376 0.84327 0.84770 0.86705 0.87045 0.87579 0.88254 0.89309 0.89762 0.90751 0.91514 0.93325 0.93512 0.94894 0.95475 0.96547 0.96732 0.99477 1.00549 1.01701 1.02395 1.04416 1.04703 1.05764 1.06554 1.08054 1.10320 1.13206 1.13582 1.15449 1.15838 1.19015 1.19640 1.21926 1.24668 1.25732 1.27335 1.28488 1.29488 1.30483 1.31724 1.34941 1.36177 1.41474 1.42143 1.45627 1.46833 1.48686 1.50401 1.51343 1.52943 1.54339 1.54494 1.55486 1.56669 1.56947 1.57916 1.58251 1.58558 1.59097 1.60359 1.61262 1.61738 1.62285 1.62811 1.63337 1.64940 1.65364 1.65924 1.66354 1.66948 1.67538 1.68442 1.68915 1.69541 1.69979 1.71666 1.73125 1.73833 1.74280 1.75464 1.76675 1.78282 1.78438 1.79741 1.80416 1.81896 1.82241 1.84000 1.86061 1.86662 1.88363 1.89024 1.89609 1.90742 1.92542 1.94942 1.95987 1.99816 2.00219 2.01913 2.03105 2.04463 2.05679 2.06463 2.08267 2.09236 2.11719 2.12995 2.14174 2.15690 2.16260 2.18969 2.19221 2.20258 2.21663 2.26810 2.30279 2.31716 2.32156 2.32847 2.34431 2.35376 2.37157 2.47238 2.48042 2.48634 2.49300 2.50782 2.51627 2.51934 2.53022 2.54051 2.55103 2.57257 2.58186 2.59079 2.59602 2.59936 2.60904 2.61712 2.62106 2.62751 2.64285 2.65293 2.65974 2.66675 2.67565 2.69383 2.69583 2.71599 2.75318 2.76706 2.79143 2.79822 2.80586 2.81181 2.83656 2.85305 2.86767 2.89205 2.90971 2.91688 2.92427 2.95289 2.96469 3.01977 3.02246 3.10992 3.12415 3.15511 3.15864 3.21308 3.27753 3.30084 3.33150 3.35398 3.36362 3.44457 3.74196 3.77439 3.79545 3.82258 3.82577 3.82756 3.82958 3.83126 3.83298 3.84294 3.85528 4.00527 4.02568 4.12554 4.19247 4.24562 4.25615 5.07682 5.10501 5.13676 5.14942 5.47704 5.55350 7.18696 7.95585 7.97120 7.99814 13.93586 14.00935 14.02404 17.35331 17.35968 17.37376 17.38566 17.45189 17.46411 17.48223 17.50053 17.53025 23.84995 23.86020 23.86921 23.88075 23.90361 23.98275 23.99024 24.01235 49.90627 49.91471 163.32281 189.14161 189.15586 189.19596 1-A. 2.5959 1.2251 -1.2481 3.1300 -141.5300 -102.0583 -116.8428 -7.4291 -1.5840 3.2594 -21.3863 18.0854 3.3009 -7.4291 -1.5840 3.2594 -3.8680 8.4095 -6.4511 -18.4354 22.4237 -29.8627 17.1282 -1.7744 -16.9088 -9.4505 -4031.4108 -1772.5344 -1048.3953 -56.3408 -94.4581 -63.3089 31.3420 35.1771 15.3507 -912.7177 -781.8595 -489.2864 -29.2117 4.1449 -3.8764 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3902,-.0367,1.9155;-3.5086,-.7851,-.2328;3.2549,1.2732,.7788;1.471,.679,.2392;1.3619,-.4744,-.8809;.5655,1.7438,-.5618;-1.0648,-.8769,1.1167;-2.1014,.0889,.5633;1.995,-1.786,-.7213;.5322,3.1809,-.2755;-2.679,-1.6335,-1.6467;1.3442,-2.7163,-1.7177;-.3677,3.5097,.8966;-1.896,-.7168,-2.5785;-1.4811,-1.4884,1.9191;-.6728,-1.5421,.3501;-1.66,.7763,-.1546;-2.5477,.6798,1.3649;3.0641,-1.666,-.9068;1.8481,-2.1316,.3049;1.555,3.5277,-.1152;.1567,3.6142,-1.2017;-2.0424,-2.4293,-1.2553;-3.5056,-2.1124,-2.177;.2772,-2.823,-1.5109;1.4725,-2.3448,-2.737;1.8133,-3.7013,-1.6467;.0275,3.1105,1.8325;-.4337,4.5976,.989;-1.3731,3.1132,.7408;-1.0517,-.2475,-2.071;-1.4931,-1.3035,-3.4103;-2.5343,.0694,-2.9903; 0.000000 4.513986 0.000000 3.348806 7.141738 0.000000 2.119059 5.211775 1.956136 0.000000 2.992640 4.923287 3.064589 1.611455 0.000000 3.055798 4.806422 3.041585 1.610991 2.378352 0.000000 1.860384 2.793204 4.837032 3.101804 3.168868 3.513338 0.000000 2.837684 1.837872 5.489890 3.635287 3.794446 3.334199 1.521099 0.000000 3.548049 5.615202 3.632681 2.696956 1.465160 3.811670 3.683405 4.684701 0.000000 3.895330 5.662033 3.487637 2.721325 3.796809 1.465660 4.577619 4.147272 5.196984 0.000000 4.965746 1.845828 7.038610 5.111379 4.273040 4.807270 3.288513 2.860783 4.767140 5.947260 0.000000 4.614215 5.429948 5.079297 3.920928 2.393077 4.672825 4.149796 4.994443 1.510562 6.125022 4.166929 0.000000 3.766884 5.439298 4.258937 3.438839 4.692950 2.473026 4.447122 3.849517 6.020345 1.513850 6.185685 6.966209 0.000000 5.087754 2.847285 6.462421 4.606980 3.681689 4.022547 3.790924 3.249905 4.442121 5.137297 1.523670 3.903570 5.681126 0.000000 2.368417 3.039095 5.599711 4.029241 4.117203 4.559683 1.091339 2.170469 4.375390 5.538252 3.764351 4.766198 5.221734 4.582076 0.000000 2.418021 2.992406 4.851468 3.088958 2.606887 3.627998 1.088030 2.178642 2.885312 4.914285 2.831954 3.118204 5.090432 3.279309 1.765748 0.000000 3.024832 2.420987 5.027329 3.157141 3.350162 2.460633 2.168783 1.087515 4.499499 3.256159 3.011875 4.864802 3.201072 2.856556 3.075875 2.569827 0.000000 3.073670 2.371086 5.862184 4.173348 4.654129 3.812623 2.164219 1.091299 5.573933 4.293273 3.799774 6.015217 3.602794 4.233854 2.479049 3.079225 1.762486 0.000000 4.215399 6.665584 3.393556 3.057778 2.077913 4.241277 4.665264 5.650023 1.091619 5.504590 5.790561 2.172255 6.466548 5.319556 5.354987 3.944564 5.370908 6.492661 0.000000 3.017974 5.549456 3.714339 2.836550 2.094979 4.173139 3.273857 4.538279 1.092794 5.503713 4.954883 2.164921 6.089649 4.932937 3.755385 2.589329 4.579665 5.324484 1.778672 0.000000 4.264449 6.652384 2.961653 2.871900 4.079257 2.088278 5.270857 5.065105 5.366271 1.091864 6.849114 6.449833 2.172717 5.999470 6.206296 5.557253 4.231836 5.208979 5.466086 5.682450 0.000000 4.806286 5.807445 4.359021 3.524035 4.274558 2.018635 5.199733 4.543319 5.724729 1.089280 5.981410 6.461543 2.165310 4.986660 6.201476 5.448271 3.528532 4.744658 6.034869 6.176146 1.772945 0.000000 4.657959 2.428753 6.775504 4.923334 3.943555 4.969636 2.998738 3.106815 4.123090 6.250035 1.091617 3.430058 6.535088 2.169038 3.358168 2.289180 3.410785 4.097275 5.174951 4.202260 7.051792 6.431397 0.000000 6.019536 2.354068 8.118090 6.196508 5.296825 5.835541 4.281690 3.785063 5.699371 6.923766 1.092703 4.908828 7.134542 2.167870 4.611496 3.838790 3.980037 4.610786 6.706232 5.901074 7.853176 6.867145 1.758108 0.000000 4.417794 4.485446 5.557702 4.092929 2.662637 4.673320 3.534530 4.294121 2.156307 6.134966 3.189406 1.092065 6.805517 3.209151 4.078961 2.450881 4.306616 5.340423 3.077361 2.498592 6.626659 6.445745 2.366642 3.906232 0.000000 5.305144 5.789205 5.350428 4.242742 2.637357 4.719193 4.841873 5.439432 2.155959 6.121730 4.350783 1.092434 7.131880 3.744634 5.579999 3.844093 5.120720 6.491182 2.518616 3.072423 6.431700 6.292662 3.815368 5.014922 1.777825 0.000000 5.305118 6.231060 5.719008 4.781323 3.347145 5.690665 4.888481 5.880030 2.134886 7.133436 4.945305 1.093321 7.951328 4.851223 5.335263 3.851020 5.859908 6.876189 2.500920 2.504818 7.394006 7.513922 4.078910 5.576450 1.774643 1.773448 0.000000 3.169094 5.651992 3.860320 3.245698 4.689859 2.808901 4.195822 3.908100 5.862531 2.168793 6.475741 6.949070 1.091575 6.148586 4.840808 4.933024 3.499300 3.571887 6.288016 5.755666 2.510181 3.078459 6.671502 7.472481 6.815241 7.261436 7.854618 0.000000 4.797306 6.318330 4.970087 4.421071 5.696172 3.398190 5.512294 4.826090 7.040972 2.130583 7.128480 7.998828 1.093861 6.565733 6.245172 6.177533 4.173096 4.467617 7.420327 7.138438 2.513786 2.472859 7.550047 8.030260 7.862647 8.106411 8.992715 1.770822 0.000000 3.796198 4.550252 4.980497 3.777023 4.793873 2.707415 4.019654 3.115828 6.122475 2.160498 5.471431 6.885590 1.091968 5.095098 4.751328 4.723883 2.519026 2.773211 6.726329 6.170430 3.078714 2.522792 5.928926 6.353598 6.559921 7.069796 7.892478 1.775842 1.774147 0.000000 4.244477 3.115149 5.383305 3.543889 2.700621 2.976291 3.249289 2.855581 3.670301 4.181630 2.179243 3.458336 4.836391 1.091200 4.200581 2.771507 2.256197 3.860471 4.506292 4.195644 4.987216 4.138648 2.531233 3.083988 2.951767 3.348680 4.507438 5.260993 5.763751 4.393593 0.000000 5.789252 3.798307 6.835964 5.102406 3.903362 4.651658 4.567175 4.254158 4.430575 5.834219 2.150690 3.593148 6.556099 1.094746 5.332556 3.856177 3.866832 5.277130 5.212105 5.064739 6.594651 5.637680 2.492549 2.495109 3.008355 3.214355 4.448763 7.020151 7.436380 6.062438 1.761734 0.000000 5.712296 3.046745 7.012056 5.181033 4.463813 4.278999 4.463434 3.579834 5.394933 5.143377 2.173949 4.941876 5.624697 1.093201 5.257128 4.149694 3.050362 4.397759 6.220421 5.908276 6.078527 4.796439 3.081463 2.522916 4.296393 4.684730 5.909722 6.250609 6.383728 4.953150 1.773016 1.773550 0.000000 C8H19O2PS3 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 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7413,-.3604,1.8275;3.4863,-1.0669,.4117;-3.4743,.4994,.0938;-1.5433,.2203,-.046;-.6336,1.45,-.5529;-1.0414,-.8075,-1.1805;1.089,-.1868,1.5434;1.6821,-1.2908,.6812;-.6226,2.7495,.1237;-1.7379,-2.046,-1.5399;3.5358,.5146,-.5388;.6153,3.4803,-.3404;-1.4289,-3.1749,-.5797;2.7003,.5269,-1.813;1.5084,-.2021,2.5509;1.2579,.8008,1.1193;1.1848,-1.3508,-.2841;1.5838,-2.2607,1.1717;-1.5389,3.2763,-.1493;-.6121,2.5898,1.2047;-2.8085,-1.8395,-1.5966;-1.3692,-2.2614,-2.542;3.2496,1.3332,.1243;4.5966,.6407,-.7685;1.5182,2.9368,-.054;.6071,3.6076,-1.4253;.6419,4.4696,.1241;-1.8323,-2.9794,.4155;-1.8886,-4.0911,-.9617;-.3519,-3.3352,-.4984;1.6348,.4253,-1.6007;2.8415,1.4814,-2.3302;2.9976,-.278,-2.4903; 0.5416917 0.3124864 0.2561765 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= 460 460 460 460 460 MxSgAt= 33 MxSgA2= 33. 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= 454 RedAO= T EigKep= 1.49D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 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= 461 461 461 461 461 MxSgAt= 33 MxSgA2= 33. 1 1.02129937e+00 4.81986313e-01 -4.91034573e-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 16 16 16 15 8 8 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 0.000346869 -0.000053126 0.012781313 -0.009336322 -0.004208533 0.002827595 0.014782871 0.006562858 0.003239821 -0.003883963 -0.001514748 -0.000847520 -0.003389079 0.000280257 -0.007312307 -0.004460354 -0.004992492 -0.003770367 -0.002507817 -0.005085956 -0.001524068 0.001537825 0.005320190 0.002867038 0.005766691 -0.010390872 0.003134654 -0.000950405 0.011840936 -0.003273965 0.003299111 -0.001996994 -0.005560374 0.000292033 -0.001792521 -0.001708012 -0.001845888 0.001587926 0.003057960 0.000812130 0.003649131 -0.001419512 0.000158744 -0.000363245 0.001127582 0.001482235 0.000839680 -0.000932896 0.000814129 -0.000219355 -0.001410941 -0.000777836 -0.000100367 0.000888072 0.000657307 0.001245529 -0.000203356 -0.001762350 0.000559186 0.000567297 0.000812457 -0.000543217 -0.000149613 -0.000933371 -0.001134613 -0.001184287 0.000654332 0.000041505 0.000904425 -0.001182577 -0.000862964 -0.000251648 -0.002319145 0.000488644 -0.000150850 0.000843713 0.002026815 -0.001317031 0.001250993 -0.002224831 0.001148508 0.000931658 -0.000904222 0.001009659 0.000152222 0.002612193 -0.000742994 -0.001339302 -0.001551570 -0.000361876 0.001225549 0.000846657 0.001230978 0.001333961 -0.000278997 -0.002340689 -0.002466425 0.000317116 -0.000322593 0.014782871 0.003517689 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2003.02948909311 -2003.02949245677 -0.000003363664 -2003.02949248071 -0.000000023939 -2003.02949249320 -0.000000012491 -2003.02949249424 -0.000000001041 -2003.02949249439 -0.000000000145 -2003.02949249431 0.000000000075 -2003.02949249433 -0.000000000011 -2003.02949249 8 1.998673566273e+03 -7.862730117623e+03 2.299880683619e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415130410 LenY= 1414910918 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) PT52470S 2024-09-19T11:07:01.000 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 S S S P O O 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 0.392468 0.097919 -0.158250 -0.413405 0.004962 0.001383 -0.723702 -0.340655 -0.236502 -0.273165 -0.272227 -0.559422 -0.483442 -0.652257 0.237000 0.253813 0.192853 0.225302 0.209326 0.207491 0.206832 0.191745 0.199491 0.200730 0.160213 0.163414 0.170574 0.188604 0.166274 0.162355 0.158984 0.160075 0.161220 -0.00000 -88.86162 -88.83664 -88.81606 -77.19603 -19.16390 -19.16267 -10.23225 -10.23131 -10.20878 -10.19621 -10.19149 -10.16022 -10.15888 -10.15545 -7.94822 -7.92263 -7.90392 -6.67810 -5.91188 -5.90818 -5.90234 -5.88652 -5.88289 -5.87652 -5.86829 -5.86074 -5.86037 -4.84013 -4.83992 -4.83825 -1.08555 -1.04175 -0.82730 -0.79850 -0.77897 -0.75785 -0.74514 -0.72082 -0.66941 -0.65734 -0.62572 -0.62012 -0.56874 -0.56366 -0.52225 -0.50509 -0.48636 -0.47566 -0.46320 -0.45548 -0.44397 -0.42651 -0.42196 -0.41628 -0.40911 -0.39816 -0.39079 -0.38627 -0.38251 -0.37610 -0.37370 -0.36391 -0.35805 -0.34678 -0.33767 -0.33049 -0.31873 -0.30624 -0.30227 -0.27315 -0.25538 -0.24911 -0.22605 -0.01831 -0.00684 0.00651 0.01049 0.01453 0.01699 0.02243 0.02582 0.02845 0.03223 0.03580 0.04094 0.04282 0.05214 0.05449 0.06135 0.06338 0.06645 0.07146 0.07470 0.07514 0.07941 0.08615 0.08930 0.09216 0.09620 0.09711 0.10121 0.10604 0.10765 0.11022 0.11176 0.11661 0.11858 0.12266 0.12607 0.13365 0.13420 0.13744 0.13784 0.14639 0.14862 0.15135 0.15261 0.15859 0.16174 0.16881 0.17480 0.17757 0.18143 0.18345 0.18381 0.18878 0.19373 0.20270 0.20331 0.20706 0.20960 0.21564 0.22150 0.22560 0.22964 0.23293 0.23644 0.24188 0.24498 0.25081 0.25278 0.25887 0.26216 0.26934 0.27211 0.27783 0.28342 0.28746 0.29129 0.30534 0.30721 0.31219 0.31460 0.31947 0.32964 0.33142 0.33882 0.33989 0.34487 0.34850 0.35640 0.35852 0.36198 0.36414 0.37030 0.37817 0.38655 0.38885 0.40165 0.40419 0.40736 0.42189 0.42520 0.42892 0.43827 0.44097 0.45724 0.46494 0.48266 0.49497 0.49865 0.51293 0.52428 0.53323 0.54373 0.55275 0.55374 0.55815 0.56407 0.57652 0.59419 0.60727 0.61164 0.62364 0.62977 0.63481 0.64336 0.65606 0.66654 0.67365 0.67636 0.68083 0.68123 0.68824 0.69920 0.70639 0.70913 0.71286 0.71974 0.72728 0.73199 0.73417 0.74314 0.74769 0.75743 0.76078 0.76375 0.78231 0.79567 0.80433 0.81279 0.83307 0.83875 0.84288 0.85332 0.85635 0.87080 0.87860 0.88108 0.88743 0.89488 0.90569 0.92953 0.93505 0.93784 0.94357 0.95987 0.96836 0.98217 0.98663 1.00471 1.01344 1.03123 1.03638 1.05965 1.06862 1.07771 1.10205 1.10597 1.11706 1.12631 1.13888 1.16140 1.17736 1.19851 1.22363 1.23778 1.25443 1.26264 1.27266 1.28043 1.29798 1.30564 1.35521 1.37254 1.41173 1.42586 1.45641 1.46313 1.46780 1.49043 1.51219 1.52670 1.53782 1.54018 1.54727 1.55990 1.56816 1.57641 1.57912 1.58729 1.60342 1.61314 1.61840 1.62301 1.62779 1.63403 1.64394 1.65585 1.65775 1.65958 1.66558 1.67015 1.67391 1.67980 1.68218 1.70301 1.71106 1.71249 1.72500 1.73984 1.74191 1.74900 1.76370 1.77001 1.78342 1.78802 1.80562 1.80836 1.83132 1.85231 1.85580 1.85906 1.87324 1.87898 1.89499 1.90604 1.93532 1.94122 1.98357 1.98694 1.99581 2.02222 2.03648 2.04100 2.05269 2.07438 2.08529 2.09218 2.10732 2.11441 2.13747 2.14559 2.16115 2.18175 2.19070 2.20624 2.22558 2.26404 2.29321 2.29646 2.32369 2.32835 2.34323 2.35169 2.37231 2.47187 2.47502 2.48565 2.49768 2.50567 2.50885 2.51470 2.52466 2.53134 2.56126 2.57182 2.57565 2.58927 2.59435 2.60303 2.61239 2.61661 2.62263 2.63485 2.64498 2.65555 2.66082 2.66698 2.68130 2.69882 2.73394 2.75111 2.75994 2.78652 2.79914 2.81242 2.82803 2.83871 2.85230 2.86744 2.88281 2.88674 2.89842 2.90610 2.91929 2.92538 2.95973 2.98206 3.01149 3.08950 3.10837 3.14832 3.16591 3.18410 3.26309 3.27790 3.31472 3.33629 3.35782 3.42699 3.74142 3.78076 3.78558 3.81247 3.81605 3.82231 3.82649 3.83059 3.83609 3.84570 3.84779 3.98130 4.00287 4.11262 4.18563 4.23681 4.23856 5.08711 5.10889 5.13261 5.16576 5.44428 5.51522 7.16444 7.92733 7.95319 7.97555 13.92278 13.99955 14.01628 17.34756 17.35821 17.36912 17.37351 17.44832 17.46664 17.48770 17.49550 17.51876 23.84167 23.85119 23.85340 23.87360 23.89163 23.98153 23.99386 24.00129 49.90848 49.91453 163.29329 189.11338 189.12750 189.16991 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 S S S P O O 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 0.372379 -0.013678 -0.163382 -0.482480 -0.020161 -0.037641 -0.681014 -0.233110 -0.237536 -0.149434 -0.244463 -0.530163 -0.577108 -0.674652 0.235608 0.238421 0.228569 0.224872 0.211957 0.214048 0.191224 0.192540 0.205989 0.201718 0.166860 0.168333 0.172650 0.182041 0.170811 0.168280 0.170767 0.163524 0.164231 -0.00000 1.42546663e+00 4.22042792e-01 -2.92765764e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6232 1.0727 -0.7441 3.8512 -141.1911 -102.1014 -118.9560 13.9390 2.1718 4.6989 -20.4416 18.6481 1.7935 13.9390 2.1718 4.6989 34.1285 20.8963 -12.1701 -16.7460 16.0214 -30.1262 6.2949 -7.8458 -9.3350 -10.7495 -3981.3210 -1785.6367 -916.8100 186.5619 -56.0976 50.2771 35.6176 30.6837 15.6345 -959.7732 -790.2032 -462.2567 13.4525 31.3211 21.9446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2003.0294925 4.244E-9 1.465E-5 -16.5162677,15.9022121,0.6140556,-7.0186766,-3.8671001,2.7308665 C01 [X(C8H19O2P1S3)] -0.9800974 -0.8476798 -0.7852611 -0.000011118 -0.000000143 0.000032276 -0.000005881 -0.000004731 0.000010410 -0.000033721 -0.000013428 -0.000019307 0.000046956 0.000052807 -0.000053848 -0.000040520 0.000009706 0.000017041 0.000031165 -0.000040303 -0.000017785 -0.000013304 -0.000009207 -0.000013108 0.000025548 -0.000003257 0.000021609 0.000023911 -0.000002943 -0.000017349 -0.000010027 0.000008448 0.000018915 0.000009883 -0.000003193 -0.000005973 -0.000001878 0.000002317 -0.000002051 0.000010865 0.000001019 -0.000003202 -0.000009712 -0.000010255 0.000010683 0.000011330 0.000000828 0.000005939 0.000003301 0.000003208 0.000001788 -0.000007942 -0.000002610 0.000001792 0.000008758 -0.000001917 0.000009360 0.000000322 0.000002207 -0.000010739 0.000001637 0.000002901 -0.000011448 -0.000001768 0.000007913 -0.000008312 -0.000005592 -0.000004480 0.000002979 0.000001159 -0.000001816 0.000014070 -0.000001704 -0.000002330 0.000010018 -0.000002091 0.000002371 -0.000002177 -0.000005480 0.000003032 -0.000003039 0.000002316 0.000001620 -0.000007499 0.000004494 0.000003609 -0.000005893 -0.000005447 0.000002259 -0.000000370 -0.000001012 0.000000846 0.000007617 -0.000005673 -0.000000601 0.000002242 -0.000008823 -0.000001413 0.000006074 -0.000009952 -0.000002465 0.000009285 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3902,-.0367,1.9155;-3.5086,-.7851,-.2328;3.2549,1.2732,.7788;1.471,.679,.2392;1.3619,-.4744,-.8809;.5655,1.7438,-.5618;-1.0648,-.8769,1.1167;-2.1014,.0889,.5633;1.995,-1.786,-.7213;.5322,3.1809,-.2755;-2.679,-1.6335,-1.6467;1.3442,-2.7163,-1.7177;-.3677,3.5097,.8966;-1.896,-.7168,-2.5785;-1.4811,-1.4884,1.9191;-.6728,-1.5421,.3501;-1.66,.7763,-.1546;-2.5477,.6798,1.3649;3.0641,-1.666,-.9068;1.8481,-2.1316,.3049;1.555,3.5277,-.1152;.1567,3.6142,-1.2017;-2.0424,-2.4293,-1.2553;-3.5056,-2.1124,-2.177;.2772,-2.823,-1.5109;1.4725,-2.3448,-2.737;1.8133,-3.7013,-1.6467;.0275,3.1105,1.8325;-.4337,4.5976,.989;-1.3731,3.1132,.7408;-1.0517,-.2475,-2.071;-1.4931,-1.3035,-3.4103;-2.5343,.0694,-2.9903; Gaussian 16 GINC-CIBELES09 ALCAMI Optimization Disulfoton CONF1025 water EM64L-G16RevC.01 93 C1[X(C8H19O2PS3)] 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 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3902,-.0367,1.9155;-3.5086,-.7851,-.2328;3.2549,1.2732,.7788;1.471,.679,.2392;1.3619,-.4744,-.8809;.5655,1.7438,-.5618;-1.0648,-.8769,1.1167;-2.1014,.0889,.5633;1.995,-1.786,-.7213;.5322,3.1809,-.2755;-2.679,-1.6335,-1.6467;1.3442,-2.7163,-1.7177;-.3677,3.5097,.8966;-1.896,-.7168,-2.5785;-1.4811,-1.4884,1.9191;-.6728,-1.5421,.3501;-1.66,.7763,-.1546;-2.5477,.6798,1.3649;3.0641,-1.666,-.9068;1.8481,-2.1316,.3049;1.555,3.5277,-.1152;.1567,3.6142,-1.2017;-2.0424,-2.4293,-1.2553;-3.5056,-2.1124,-2.177;.2772,-2.823,-1.5109;1.4725,-2.3448,-2.737;1.8133,-3.7013,-1.6467;.0275,3.1105,1.8325;-.4337,4.5976,.989;-1.3731,3.1132,.7408;-1.0517,-.2475,-2.071;-1.4931,-1.3035,-3.4103;-2.5343,.0694,-2.9903; Optimization Disulfoton CONF1025 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 32 32 31 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 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 0 1 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 13.6000000 12.9400000 5.6000000 5.6000000 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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 7 8 11 4 5 6 9 10 8 15 16 17 18 12 19 20 13 21 22 14 23 24 25 26 27 28 29 30 31 32 33 2.1191 1.8604 1.8379 1.8458 1.9561 1.6115 1.611 1.4652 1.4657 1.5211 1.0913 1.088 1.0875 1.0913 1.5106 1.0916 1.0928 1.5138 1.0919 1.0893 1.5237 1.0916 1.0927 1.0921 1.0924 1.0933 1.0916 1.0939 1.092 1.0912 1.0947 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 8 1 1 1 3 3 5 4 4 1 1 1 8 8 15 2 2 2 7 7 17 5 5 5 12 12 19 6 6 6 13 13 21 2 2 2 14 14 23 9 9 9 25 25 26 10 10 10 28 28 29 11 11 11 31 31 32 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 11 3 5 6 5 6 6 9 10 8 15 16 15 16 16 7 17 18 17 18 18 12 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 102.2264 101.9015 110.4578 105.8798 109.2607 118.0895 116.6754 95.1325 122.3982 124.3147 113.7309 103.6367 107.2722 111.3028 112.1677 108.233 112.1768 108.9891 105.2238 111.4003 110.8042 107.981 107.0564 107.8289 109.104 112.1845 111.5167 109.0278 112.1897 108.5946 103.4041 111.9701 111.5293 108.7507 115.0136 108.8216 103.4834 110.989 110.8302 107.1967 110.8681 110.8179 109.0958 108.945 108.5935 108.4593 111.6699 108.5043 110.9777 108.2472 108.8363 108.5166 111.8356 109.3511 111.2866 107.4015 108.5191 108.3091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 4 4 4 11 11 11 8 8 8 1 3 6 1 3 5 4 4 4 4 4 4 1 1 1 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 4 4 4 7 7 7 8 8 8 11 11 11 5 5 5 6 6 6 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 5 6 8 15 16 7 17 18 14 23 24 9 9 9 10 10 10 12 19 20 13 21 22 2 17 18 2 17 18 2 17 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 -167.7497 -38.8022 62.6135 -74.4445 164.557 50.189 -63.9927 59.8543 175.4481 -55.5333 69.6805 -176.5578 -67.1978 57.1164 -178.9065 88.4651 -37.6846 -162.727 162.8402 -76.2584 42.0249 -80.959 43.341 158.7342 179.3209 56.831 -63.4067 -64.0732 173.437 53.1992 57.3603 -65.1296 174.6327 -62.0605 59.0486 178.396 179.842 -59.0489 60.2985 57.2108 178.3198 -62.3328 66.8132 -173.9593 -54.8165 -55.5911 63.6364 -177.2208 -177.7163 -58.4888 60.654 64.4041 -176.7671 -57.1524 -59.6739 59.1549 178.7696 -178.6715 -59.8427 59.772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00249 0.00278 0.00282 0.00317 0.00392 0.00521 0.00737 0.00873 0.01096 0.01363 0.02256 0.03516 0.03967 0.04232 0.04263 0.04305 0.04405 0.04409 0.04430 0.04458 0.04495 0.04542 0.04601 0.04634 0.05102 0.06042 0.06504 0.08002 0.08823 0.09012 0.09241 0.09337 0.09441 0.10387 0.10980 0.11173 0.11374 0.11685 0.12138 0.12288 0.12322 0.12445 0.12514 0.13168 0.13332 0.13964 0.14345 0.14431 0.15023 0.16325 0.16417 0.16496 0.16597 0.16851 0.17480 0.17767 0.17921 0.22191 0.23362 0.23556 0.24258 0.25681 0.26386 0.27183 0.28378 0.29462 0.29946 0.30219 0.31572 0.31875 0.33088 0.33216 0.33247 0.33399 0.33546 0.33605 0.33641 0.33732 0.33809 0.33845 0.33978 0.34119 0.34273 0.34387 0.34452 0.34716 0.34943 0.35032 0.35607 0.37592 0.40050 0.40448 0.67245 Angle between quadratic step and forces= 72.53 degrees. 1 2 3 0.00134011 0.00000213 0.00000000 0.00000051 0.00000000 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 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 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 4.00444 3.51562 3.47307 3.48811 3.69656 3.04521 3.04433 2.76875 2.76970 2.87446 2.06233 2.05608 2.05511 2.06226 2.85455 2.06286 2.06508 2.86076 2.06332 2.05844 2.87932 2.06286 2.06491 2.06370 2.06440 2.06608 2.06278 2.06710 2.06352 2.06207 2.06877 2.06585 1.78419 1.77852 1.92785 1.84795 1.90696 2.06105 2.03637 1.66038 2.13625 2.16970 1.98498 1.80880 1.87225 1.94260 1.95770 1.88902 1.95785 1.90222 1.83650 1.94430 1.93390 1.88462 1.86849 1.88197 1.90422 1.95799 1.94633 1.90289 1.95808 1.89533 1.80474 1.95425 1.94655 1.89806 2.00737 1.89929 1.80613 1.93712 1.93435 1.87094 1.93501 1.93414 1.90408 1.90145 1.89531 1.89297 1.94901 1.89376 1.93693 1.88927 1.89955 1.89397 1.95190 1.90854 1.94232 1.87451 1.89402 1.89035 -2.92778 -0.67723 1.09281 -1.29930 2.87206 0.87596 -1.11688 1.04465 3.06215 -0.96924 1.21615 -3.08151 -1.17282 0.99687 -3.12251 1.54401 -0.65772 -2.84012 2.84210 -1.33096 0.73347 -1.41300 0.75644 2.77043 3.12974 0.99189 -1.10666 -1.11829 3.02705 0.92850 1.00113 -1.13673 3.04792 -1.08316 1.03059 3.11360 3.13884 -1.03060 1.05241 0.99852 3.11227 -1.08791 1.16611 -3.03616 -0.95673 -0.97025 1.11066 -3.09309 -3.10173 -1.02082 1.05861 1.12406 -3.08517 -0.99750 -1.04151 1.03245 3.12012 -3.11841 -1.04445 1.04322 0.00004 0.00001 0.00000 0.00001 -0.00004 -0.00001 -0.00004 0.00001 0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00004 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00006 0.00008 0.00004 -0.00019 -0.00004 -0.00012 0.00005 0.00010 -0.00007 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 0.00001 -0.00002 -0.00004 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00010 -0.00007 0.00003 -0.00028 0.00009 0.00013 0.00001 -0.00001 -0.00015 -0.00005 -0.00005 -0.00001 -0.00003 0.00000 0.00003 0.00006 -0.00005 -0.00008 0.00004 0.00009 0.00000 -0.00001 -0.00005 0.00008 -0.00009 0.00001 -0.00002 0.00005 0.00023 -0.00003 -0.00015 0.00001 -0.00007 -0.00001 -0.00003 -0.00007 0.00002 0.00009 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00010 -0.00006 0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00005 -0.00000 -0.00001 0.00001 0.00117 0.00115 0.00106 0.00009 0.00012 0.00007 -0.00012 -0.00009 -0.00012 -0.00079 -0.00076 -0.00077 -0.00237 -0.00247 -0.00241 -0.00124 -0.00138 -0.00153 0.00187 0.00190 0.00196 0.00143 0.00159 0.00149 -0.00015 -0.00008 -0.00013 -0.00019 -0.00012 -0.00017 -0.00010 -0.00003 -0.00007 -0.00000 -0.00004 -0.00004 -0.00008 -0.00012 -0.00012 -0.00015 -0.00018 -0.00019 0.00097 0.00098 0.00090 0.00083 0.00084 0.00075 0.00089 0.00089 0.00081 -0.00023 -0.00020 -0.00020 -0.00017 -0.00014 -0.00015 -0.00023 -0.00020 -0.00021 0.00034 0.00006 0.00008 0.00004 -0.00019 -0.00004 -0.00012 0.00005 0.00010 -0.00007 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 0.00001 -0.00002 -0.00004 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00010 -0.00007 0.00003 -0.00028 0.00009 0.00013 0.00001 -0.00001 -0.00015 -0.00005 -0.00005 -0.00001 -0.00003 0.00000 0.00003 0.00006 -0.00005 -0.00008 0.00004 0.00009 0.00000 -0.00001 -0.00005 0.00008 -0.00009 0.00001 -0.00002 0.00005 0.00023 -0.00003 -0.00015 0.00001 -0.00007 -0.00001 -0.00003 -0.00007 0.00002 0.00009 -0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00010 -0.00006 0.00003 -0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00005 -0.00000 -0.00001 0.00001 0.00117 0.00115 0.00106 0.00009 0.00012 0.00007 -0.00012 -0.00009 -0.00012 -0.00079 -0.00076 -0.00077 -0.00237 -0.00247 -0.00241 -0.00124 -0.00138 -0.00153 0.00187 0.00190 0.00196 0.00143 0.00159 0.00149 -0.00015 -0.00008 -0.00013 -0.00019 -0.00012 -0.00017 -0.00010 -0.00003 -0.00007 -0.00000 -0.00004 -0.00004 -0.00008 -0.00012 -0.00012 -0.00015 -0.00018 -0.00019 0.00097 0.00098 0.00090 0.00083 0.00084 0.00075 0.00089 0.00089 0.00081 -0.00023 -0.00020 -0.00020 -0.00017 -0.00014 -0.00015 -0.00023 -0.00020 -0.00021 4.00479 3.51567 3.47315 3.48815 3.69637 3.04517 3.04422 2.76880 2.76980 2.87439 2.06233 2.05607 2.05512 2.06225 2.85453 2.06285 2.06508 2.86074 2.06334 2.05842 2.87927 2.06286 2.06490 2.06370 2.06440 2.06608 2.06275 2.06711 2.06353 2.06206 2.06877 2.06585 1.78409 1.77845 1.92789 1.84767 1.90705 2.06118 2.03638 1.66037 2.13611 2.16966 1.98493 1.80879 1.87222 1.94260 1.95772 1.88908 1.95780 1.90214 1.83655 1.94439 1.93390 1.88461 1.86844 1.88205 1.90414 1.95800 1.94632 1.90295 1.95831 1.89530 1.80459 1.95426 1.94649 1.89805 2.00733 1.89922 1.80615 1.93721 1.93434 1.87094 1.93500 1.93411 1.90409 1.90144 1.89535 1.89298 1.94911 1.89370 1.93695 1.88926 1.89954 1.89392 1.95192 1.90856 1.94227 1.87451 1.89401 1.89036 -2.92662 -0.67607 1.09387 -1.29921 2.87218 0.87603 -1.11700 1.04456 3.06203 -0.97003 1.21540 -3.08228 -1.17519 0.99440 -3.12491 1.54276 -0.65910 -2.84165 2.84396 -1.32906 0.73543 -1.41157 0.75803 2.77192 3.12959 0.99180 -1.10679 -1.11848 3.02692 0.92833 1.00103 -1.13675 3.04784 -1.08316 1.03055 3.11355 3.13875 -1.03072 1.05228 0.99837 3.11208 -1.08810 1.16708 -3.03518 -0.95583 -0.96942 1.11150 -3.09233 -3.10085 -1.01993 1.05942 1.12384 -3.08537 -0.99770 -1.04168 1.03230 3.11997 -3.11864 -1.04466 1.04301 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000009 0.004279 0.001340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.281128e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 468 A 454 A 454 712 468 73 73 1561.1800763838 33 33 33 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 -0.0417115877 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.513986 0.000000 3.348806 7.141738 0.000000 2.119059 5.211775 1.956136 0.000000 2.992640 4.923287 3.064589 1.611455 0.000000 3.055798 4.806422 3.041585 1.610991 2.378352 0.000000 1.860384 2.793204 4.837032 3.101804 3.168868 3.513338 0.000000 2.837684 1.837872 5.489890 3.635287 3.794446 3.334199 1.521099 0.000000 3.548049 5.615202 3.632681 2.696956 1.465160 3.811670 3.683405 4.684701 0.000000 3.895330 5.662033 3.487637 2.721325 3.796809 1.465660 4.577619 4.147272 5.196984 0.000000 4.965746 1.845828 7.038610 5.111379 4.273040 4.807270 3.288513 2.860783 4.767140 5.947260 0.000000 4.614215 5.429948 5.079297 3.920928 2.393077 4.672825 4.149796 4.994443 1.510562 6.125022 4.166929 0.000000 3.766884 5.439298 4.258937 3.438839 4.692950 2.473026 4.447122 3.849517 6.020345 1.513850 6.185685 6.966209 0.000000 5.087754 2.847285 6.462421 4.606980 3.681689 4.022547 3.790924 3.249905 4.442121 5.137297 1.523670 3.903570 5.681126 0.000000 2.368417 3.039095 5.599711 4.029241 4.117203 4.559683 1.091339 2.170469 4.375390 5.538252 3.764351 4.766198 5.221734 4.582076 0.000000 2.418021 2.992406 4.851468 3.088958 2.606887 3.627998 1.088030 2.178642 2.885312 4.914285 2.831954 3.118204 5.090432 3.279309 1.765748 0.000000 3.024832 2.420987 5.027329 3.157141 3.350162 2.460633 2.168783 1.087515 4.499499 3.256159 3.011875 4.864802 3.201072 2.856556 3.075875 2.569827 0.000000 3.073670 2.371086 5.862184 4.173348 4.654129 3.812623 2.164219 1.091299 5.573933 4.293273 3.799774 6.015217 3.602794 4.233854 2.479049 3.079225 1.762486 0.000000 4.215399 6.665584 3.393556 3.057778 2.077913 4.241277 4.665264 5.650023 1.091619 5.504590 5.790561 2.172255 6.466548 5.319556 5.354987 3.944564 5.370908 6.492661 0.000000 3.017974 5.549456 3.714339 2.836550 2.094979 4.173139 3.273857 4.538279 1.092794 5.503713 4.954883 2.164921 6.089649 4.932937 3.755385 2.589329 4.579665 5.324484 1.778672 0.000000 4.264449 6.652384 2.961653 2.871900 4.079257 2.088278 5.270857 5.065105 5.366271 1.091864 6.849114 6.449833 2.172717 5.999470 6.206296 5.557253 4.231836 5.208979 5.466086 5.682450 0.000000 4.806286 5.807445 4.359021 3.524035 4.274558 2.018635 5.199733 4.543319 5.724729 1.089280 5.981410 6.461543 2.165310 4.986660 6.201476 5.448271 3.528532 4.744658 6.034869 6.176146 1.772945 0.000000 4.657959 2.428753 6.775504 4.923334 3.943555 4.969636 2.998738 3.106815 4.123090 6.250035 1.091617 3.430058 6.535088 2.169038 3.358168 2.289180 3.410785 4.097275 5.174951 4.202260 7.051792 6.431397 0.000000 6.019536 2.354068 8.118090 6.196508 5.296825 5.835541 4.281690 3.785063 5.699371 6.923766 1.092703 4.908828 7.134542 2.167870 4.611496 3.838790 3.980037 4.610786 6.706232 5.901074 7.853176 6.867145 1.758108 0.000000 4.417794 4.485446 5.557702 4.092929 2.662637 4.673320 3.534530 4.294121 2.156307 6.134966 3.189406 1.092065 6.805517 3.209151 4.078961 2.450881 4.306616 5.340423 3.077361 2.498592 6.626659 6.445745 2.366642 3.906232 0.000000 5.305144 5.789205 5.350428 4.242742 2.637357 4.719193 4.841873 5.439432 2.155959 6.121730 4.350783 1.092434 7.131880 3.744634 5.579999 3.844093 5.120720 6.491182 2.518616 3.072423 6.431700 6.292662 3.815368 5.014922 1.777825 0.000000 5.305118 6.231060 5.719008 4.781323 3.347145 5.690665 4.888481 5.880030 2.134886 7.133436 4.945305 1.093321 7.951328 4.851223 5.335263 3.851020 5.859908 6.876189 2.500920 2.504818 7.394006 7.513922 4.078910 5.576450 1.774643 1.773448 0.000000 3.169094 5.651992 3.860320 3.245698 4.689859 2.808901 4.195822 3.908100 5.862531 2.168793 6.475741 6.949070 1.091575 6.148586 4.840808 4.933024 3.499300 3.571887 6.288016 5.755666 2.510181 3.078459 6.671502 7.472481 6.815241 7.261436 7.854618 0.000000 4.797306 6.318330 4.970087 4.421071 5.696172 3.398190 5.512294 4.826090 7.040972 2.130583 7.128480 7.998828 1.093861 6.565733 6.245172 6.177533 4.173096 4.467617 7.420327 7.138438 2.513786 2.472859 7.550047 8.030260 7.862647 8.106411 8.992715 1.770822 0.000000 3.796198 4.550252 4.980497 3.777023 4.793873 2.707415 4.019654 3.115828 6.122475 2.160498 5.471431 6.885590 1.091968 5.095098 4.751328 4.723883 2.519026 2.773211 6.726329 6.170430 3.078714 2.522792 5.928926 6.353598 6.559921 7.069796 7.892478 1.775842 1.774147 0.000000 4.244477 3.115149 5.383305 3.543889 2.700621 2.976291 3.249289 2.855581 3.670301 4.181630 2.179243 3.458336 4.836391 1.091200 4.200581 2.771507 2.256197 3.860471 4.506292 4.195644 4.987216 4.138648 2.531233 3.083988 2.951767 3.348680 4.507438 5.260993 5.763751 4.393593 0.000000 5.789252 3.798307 6.835964 5.102406 3.903362 4.651658 4.567175 4.254158 4.430575 5.834219 2.150690 3.593148 6.556099 1.094746 5.332556 3.856177 3.866832 5.277130 5.212105 5.064739 6.594651 5.637680 2.492549 2.495109 3.008355 3.214355 4.448763 7.020151 7.436380 6.062438 1.761734 0.000000 5.712296 3.046745 7.012056 5.181033 4.463813 4.278999 4.463434 3.579834 5.394933 5.143377 2.173949 4.941876 5.624697 1.093201 5.257128 4.149694 3.050362 4.397759 6.220421 5.908276 6.078527 4.796439 3.081463 2.522916 4.296393 4.684730 5.909722 6.250609 6.383728 4.953150 1.773016 1.773550 0.000000 C8H19O2PS3 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 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7413,-.3604,1.8275;3.4863,-1.0669,.4117;-3.4743,.4994,.0938;-1.5433,.2203,-.046;-.6336,1.45,-.5529;-1.0414,-.8075,-1.1805;1.089,-.1868,1.5434;1.6821,-1.2908,.6812;-.6226,2.7495,.1237;-1.7379,-2.046,-1.5399;3.5358,.5146,-.5388;.6153,3.4803,-.3404;-1.4289,-3.1749,-.5797;2.7003,.5269,-1.813;1.5084,-.2021,2.5509;1.2579,.8008,1.1193;1.1848,-1.3508,-.2841;1.5838,-2.2607,1.1717;-1.5389,3.2763,-.1493;-.6121,2.5898,1.2047;-2.8085,-1.8395,-1.5966;-1.3692,-2.2614,-2.542;3.2496,1.3332,.1243;4.5966,.6407,-.7685;1.5182,2.9368,-.054;.6071,3.6076,-1.4253;.6419,4.4696,.1241;-1.8323,-2.9794,.4155;-1.8886,-4.0911,-.9617;-.3519,-3.3352,-.4984;1.6348,.4253,-1.6007;2.8415,1.4814,-2.3302;2.9976,-.278,-2.4903; 0.5416917 0.3124864 0.2561765 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= 454 RedAO= T EigKep= 1.49D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 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= 461 461 461 461 461 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2003.02949249434 -2003.02949249 1 1.998673565646e+03 -7.862730111769e+03 2.299880678392e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415130410 LenY= 1414910918 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10185 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 850000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.78D-14 1.00D-09 XBig12= 2.12D+02 3.34D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 2.78D-14 1.00D-09 XBig12= 3.64D+01 7.90D-01. 99 vectors produced by pass 2 Test12= 2.78D-14 1.00D-09 XBig12= 5.51D-01 6.60D-02. 99 vectors produced by pass 3 Test12= 2.78D-14 1.00D-09 XBig12= 4.10D-03 5.80D-03. 99 vectors produced by pass 4 Test12= 2.78D-14 1.00D-09 XBig12= 2.21D-05 3.01D-04. 78 vectors produced by pass 5 Test12= 2.78D-14 1.00D-09 XBig12= 3.68D-08 1.57D-05. 20 vectors produced by pass 6 Test12= 2.78D-14 1.00D-09 XBig12= 4.82D-11 4.61D-07. 3 vectors produced by pass 7 Test12= 2.78D-14 1.00D-09 XBig12= 5.82D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 596 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.930 -5.670 255.106 5.718 -6.124 247.784 328.063 -8.488 255.614 3.611 -9.194 260.919 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19599.400S 2024-09-19T11:48:17.000 -88.86162 -88.83664 -88.81606 -77.19603 -19.16390 -19.16267 -10.23225 -10.23131 -10.20878 -10.19621 -10.19149 -10.16022 -10.15888 -10.15545 -7.94822 -7.92263 -7.90392 -6.67810 -5.91188 -5.90818 -5.90234 -5.88652 -5.88289 -5.87652 -5.86829 -5.86074 -5.86037 -4.84013 -4.83992 -4.83825 -1.08555 -1.04175 -0.82730 -0.79850 -0.77897 -0.75785 -0.74514 -0.72082 -0.66941 -0.65734 -0.62572 -0.62012 -0.56874 -0.56366 -0.52225 -0.50509 -0.48636 -0.47566 -0.46320 -0.45548 -0.44397 -0.42651 -0.42196 -0.41628 -0.40911 -0.39816 -0.39079 -0.38627 -0.38251 -0.37610 -0.37370 -0.36391 -0.35805 -0.34678 -0.33767 -0.33049 -0.31873 -0.30624 -0.30227 -0.27315 -0.25538 -0.24911 -0.22605 -0.01831 -0.00684 0.00651 0.01049 0.01453 0.01699 0.02243 0.02582 0.02845 0.03223 0.03580 0.04094 0.04282 0.05214 0.05449 0.06135 0.06338 0.06645 0.07146 0.07470 0.07514 0.07941 0.08615 0.08930 0.09216 0.09620 0.09711 0.10121 0.10604 0.10765 0.11022 0.11176 0.11661 0.11858 0.12266 0.12607 0.13365 0.13420 0.13744 0.13784 0.14639 0.14862 0.15135 0.15261 0.15859 0.16174 0.16881 0.17480 0.17757 0.18143 0.18345 0.18381 0.18878 0.19373 0.20270 0.20331 0.20706 0.20960 0.21564 0.22150 0.22560 0.22964 0.23293 0.23644 0.24188 0.24498 0.25081 0.25278 0.25887 0.26216 0.26934 0.27211 0.27783 0.28342 0.28746 0.29129 0.30534 0.30721 0.31219 0.31460 0.31947 0.32964 0.33142 0.33882 0.33989 0.34487 0.34850 0.35640 0.35852 0.36198 0.36414 0.37030 0.37817 0.38655 0.38885 0.40165 0.40419 0.40736 0.42189 0.42520 0.42892 0.43827 0.44097 0.45724 0.46494 0.48266 0.49497 0.49865 0.51293 0.52428 0.53323 0.54373 0.55275 0.55374 0.55815 0.56407 0.57652 0.59419 0.60727 0.61164 0.62364 0.62977 0.63481 0.64336 0.65606 0.66654 0.67365 0.67636 0.68083 0.68123 0.68824 0.69920 0.70639 0.70913 0.71286 0.71974 0.72728 0.73199 0.73417 0.74314 0.74769 0.75743 0.76078 0.76375 0.78231 0.79567 0.80433 0.81279 0.83307 0.83875 0.84288 0.85332 0.85635 0.87080 0.87860 0.88108 0.88743 0.89488 0.90569 0.92953 0.93505 0.93784 0.94357 0.95987 0.96836 0.98217 0.98663 1.00471 1.01344 1.03123 1.03638 1.05965 1.06862 1.07771 1.10205 1.10597 1.11706 1.12631 1.13888 1.16140 1.17736 1.19851 1.22363 1.23778 1.25443 1.26264 1.27266 1.28043 1.29798 1.30564 1.35521 1.37254 1.41173 1.42586 1.45641 1.46313 1.46780 1.49043 1.51219 1.52670 1.53782 1.54018 1.54727 1.55990 1.56816 1.57641 1.57912 1.58729 1.60342 1.61314 1.61840 1.62301 1.62779 1.63403 1.64394 1.65585 1.65775 1.65958 1.66558 1.67015 1.67391 1.67980 1.68218 1.70301 1.71106 1.71249 1.72500 1.73984 1.74191 1.74900 1.76370 1.77001 1.78342 1.78802 1.80562 1.80836 1.83132 1.85231 1.85580 1.85906 1.87324 1.87898 1.89499 1.90604 1.93532 1.94122 1.98357 1.98694 1.99581 2.02222 2.03648 2.04100 2.05269 2.07438 2.08529 2.09218 2.10732 2.11441 2.13747 2.14559 2.16115 2.18175 2.19070 2.20624 2.22558 2.26404 2.29321 2.29646 2.32369 2.32835 2.34323 2.35169 2.37231 2.47187 2.47502 2.48565 2.49768 2.50567 2.50885 2.51470 2.52466 2.53134 2.56126 2.57182 2.57565 2.58927 2.59435 2.60303 2.61239 2.61661 2.62263 2.63485 2.64498 2.65555 2.66082 2.66698 2.68130 2.69882 2.73394 2.75111 2.75994 2.78652 2.79914 2.81242 2.82803 2.83871 2.85230 2.86744 2.88281 2.88674 2.89842 2.90610 2.91929 2.92538 2.95973 2.98206 3.01149 3.08950 3.10837 3.14832 3.16591 3.18410 3.26309 3.27790 3.31472 3.33629 3.35782 3.42699 3.74142 3.78076 3.78558 3.81247 3.81605 3.82231 3.82649 3.83059 3.83609 3.84570 3.84779 3.98130 4.00287 4.11262 4.18563 4.23681 4.23856 5.08711 5.10889 5.13261 5.16576 5.44428 5.51522 7.16444 7.92733 7.95319 7.97555 13.92278 13.99955 14.01628 17.34756 17.35821 17.36912 17.37351 17.44832 17.46664 17.48770 17.49550 17.51876 23.84167 23.85119 23.85340 23.87360 23.89163 23.98153 23.99386 24.00129 49.90848 49.91453 163.29329 189.11338 189.12750 189.16991 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 S S S P O O 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 0.372379 -0.013678 -0.163382 -0.482480 -0.020161 -0.037641 -0.681014 -0.233110 -0.237536 -0.149434 -0.244463 -0.530163 -0.577108 -0.674652 0.235608 0.238421 0.228569 0.224872 0.211957 0.214048 0.191224 0.192540 0.205989 0.201718 0.166860 0.168333 0.172650 0.182041 0.170811 0.168280 0.170767 0.163524 0.164231 -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 S S S P O O C C C C C C C C 0.372379 -0.013678 -0.163382 -0.482480 -0.020161 -0.037641 -0.206986 0.220332 0.188469 0.234330 0.163243 -0.022320 -0.055976 -0.176130 -0.00000 1.42546654e+00 4.22042810e-01 -2.92765509e-01 3.10929631e+02 -5.66987181e+00 2.55105844e+02 5.71756683e+00 -6.12371511e+00 2.47784261e+02 -0.0016 0.0018 0.0021 5.9896 7.9540 15.0464 34.6873 49.0187 52.0746 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5015 48.4193 51.9369 63.6109 75.8411 85.2736 93.8100 100.9505 127.1185 146.7847 164.8308 173.9999 197.7974 215.1051 232.2315 259.6593 265.3310 275.3946 282.8465 299.4056 323.8635 341.2724 366.3364 389.1149 427.9777 450.7513 483.1232 616.3582 629.0394 663.4065 727.2810 730.4051 747.3477 776.8041 783.4646 816.0605 828.5802 914.9608 956.4641 965.0672 983.9184 1003.7994 1035.9809 1040.4245 1062.8504 1078.5023 1108.3423 1118.7881 1172.1891 1174.5275 1176.1291 1254.5891 1275.6219 1307.1154 1310.5142 1315.2239 1320.7595 1337.1116 1392.6494 1393.9408 1409.6268 1414.5086 1418.2739 1452.8353 1464.7119 1466.7153 1469.4546 1470.7698 1475.7618 1477.7695 1479.7851 1493.6585 1498.3859 1509.7806 3027.2718 3037.3050 3038.1693 3052.4364 3053.9774 3067.4828 3079.1089 3083.2088 3085.5782 3095.2747 3098.4142 3104.2274 3107.2072 3110.2950 3119.5961 3122.9137 3134.1736 3139.1865 3155.6918 3.6540 2.7698 4.8924 4.0648 3.1436 2.9587 4.8088 2.9064 2.6219 2.0530 3.8317 2.9484 3.3652 3.4947 3.3627 1.6158 2.1150 1.8755 1.3637 2.3152 4.6441 4.1295 5.0304 4.1626 5.1329 4.8305 6.7213 14.8619 4.3683 6.0386 2.4432 5.0366 1.5916 4.2567 1.2004 1.1512 1.1010 4.5000 2.9343 1.5108 1.9522 2.5883 4.1296 5.3567 1.4634 1.6927 1.9957 2.0506 1.5186 1.1041 1.5392 1.1689 1.1803 1.0985 1.2423 1.0909 1.1228 1.2209 1.2049 1.2050 1.2198 1.2717 1.3027 1.0912 1.0411 1.0760 1.0610 1.0448 1.0555 1.0564 1.0652 1.0459 1.0805 1.0825 1.0384 1.0357 1.0352 1.0581 1.0597 1.0629 1.0619 1.0656 1.1000 1.1037 1.1060 1.1008 1.1020 1.1025 1.1020 1.1057 1.1069 1.0991 1.1049 0.0026 0.0038 0.0078 0.0097 0.0107 0.0127 0.0249 0.0175 0.0250 0.0261 0.0613 0.0526 0.0776 0.0953 0.1069 0.0642 0.0877 0.0838 0.0643 0.1223 0.2870 0.2834 0.3978 0.3713 0.5539 0.5783 0.9243 3.3265 1.0184 1.5658 0.7614 1.5831 0.5238 1.5134 0.4341 0.4517 0.4454 2.2196 1.5816 0.8290 1.1135 1.5366 2.6113 3.4164 0.9740 1.1600 1.4444 1.5123 1.2294 0.8974 1.2544 1.0840 1.1316 1.1058 1.2571 1.1118 1.1539 1.2861 1.3768 1.3795 1.4281 1.4992 1.5439 1.3570 1.3159 1.3638 1.3499 1.3316 1.3544 1.3592 1.3742 1.3748 1.4292 1.4538 5.6066 5.6295 5.6300 5.8088 5.8232 5.8926 5.9315 5.9681 6.1703 6.2303 6.2559 6.2496 6.2684 6.2842 6.3185 6.3534 6.4060 6.3813 6.4825 0.2667 0.7958 1.9525 3.4139 0.5367 1.2846 2.2267 7.4098 1.9502 3.2441 0.1783 12.1371 8.6092 5.2703 5.2831 3.8139 3.0613 0.6137 2.7165 4.8318 8.1894 3.8588 27.4740 3.3984 16.1945 11.6180 135.3054 399.2015 4.2070 32.0484 13.2617 116.8579 9.0495 297.7800 43.0338 8.3381 5.8368 718.5231 209.2025 5.7736 20.5993 382.3518 2.0793 25.5170 0.4166 5.1150 19.6603 14.4336 11.9267 15.4795 24.6060 38.5115 1.1696 1.2819 26.1820 9.6752 2.4891 8.0184 1.7771 1.4892 7.7354 31.5516 24.0142 4.3857 9.5533 26.0699 7.6860 11.6071 1.7917 3.8361 25.6119 9.2887 15.0282 12.8071 36.3832 13.8210 15.8118 27.7856 23.8041 31.2103 4.8652 15.8668 25.2918 22.2914 14.0944 37.1679 30.3621 11.3068 40.0870 46.2957 41.2661 1.0832 2.1959 0.00 -0.02 -0.03 0.01 -0.01 -0.02 -0.02 0.06 0.05 -0.03 -0.02 -0.01 -0.00 -0.05 -0.05 -0.11 -0.05 -0.02 -0.00 -0.02 -0.04 -0.01 0.03 -0.11 0.01 -0.04 -0.08 -0.13 -0.06 0.07 0.11 0.08 0.14 0.04 -0.07 -0.06 -0.00 -0.05 0.04 0.17 0.22 0.10 0.01 -0.07 -0.05 -0.00 0.01 0.01 0.02 0.12 -0.13 -0.06 -0.00 -0.18 0.03 -0.02 -0.12 -0.03 -0.01 -0.07 -0.14 -0.08 0.20 -0.25 -0.06 0.03 0.11 0.02 0.20 0.13 0.06 0.20 0.02 -0.08 0.00 0.09 -0.12 -0.06 0.04 -0.06 -0.09 0.11 -0.05 0.09 -0.03 -0.06 0.10 0.01 -0.02 -0.08 0.16 0.23 0.04 0.23 0.27 0.19 0.18 0.28 0.04 -0.01 0.04 -0.00 -0.03 -0.05 -0.00 -0.02 0.02 0.02 -0.03 0.03 -0.00 -0.03 0.03 -0.01 -0.03 0.03 -0.01 -0.02 0.01 -0.02 -0.04 -0.01 0.00 -0.01 0.02 -0.01 0.02 -0.01 0.05 -0.00 -0.06 -0.01 0.02 -0.01 0.02 0.33 -0.04 -0.08 -0.03 -0.04 0.01 -0.01 0.03 -0.02 -0.01 0.00 -0.04 -0.04 -0.02 0.00 -0.06 -0.00 0.02 0.01 0.05 -0.02 -0.04 0.02 -0.01 -0.02 -0.12 0.29 -0.17 0.08 -0.04 0.04 -0.05 -0.01 -0.00 -0.10 -0.04 -0.00 -0.03 0.04 0.04 -0.00 0.02 0.04 -0.01 0.03 0.56 -0.11 0.03 0.30 -0.05 -0.01 0.36 0.03 -0.35 -0.03 0.01 0.04 -0.01 -0.05 -0.00 -0.08 -0.06 0.01 -0.06 -0.12 0.03 -0.03 0.13 0.02 0.05 0.15 -0.03 0.03 -0.02 0.02 0.15 -0.09 0.07 -0.03 -0.04 0.01 -0.05 -0.09 0.12 -0.01 0.02 0.02 0.09 -0.06 0.02 -0.08 -0.02 0.03 -0.13 0.09 -0.04 -0.00 0.02 -0.11 0.07 -0.07 -0.07 -0.02 -0.05 -0.12 -0.09 -0.20 0.13 -0.04 -0.03 0.24 -0.01 0.07 0.01 0.03 -0.03 -0.07 0.03 -0.14 0.07 0.19 -0.02 0.02 -0.08 -0.03 0.19 -0.21 0.03 -0.03 -0.27 0.09 -0.10 -0.12 0.20 0.04 0.06 0.10 -0.15 -0.10 -0.02 -0.11 -0.04 0.04 -0.15 0.20 -0.12 -0.00 0.02 -0.05 -0.05 0.08 -0.06 -0.23 -0.02 -0.17 -0.21 -0.09 -0.05 -0.14 0.14 -0.04 -0.06 -0.04 0.01 0.01 -0.07 -0.01 -0.11 0.02 0.03 -0.12 0.02 -0.00 -0.02 0.05 -0.01 0.01 0.05 -0.03 0.02 -0.03 -0.04 0.03 -0.07 0.01 -0.06 0.00 -0.01 0.02 0.11 -0.08 0.11 -0.06 0.03 -0.03 0.08 -0.04 0.19 0.06 0.01 0.23 -0.07 0.11 -0.03 -0.03 -0.14 0.03 0.01 -0.01 0.11 -0.09 0.07 -0.05 -0.07 -0.02 -0.12 0.06 0.01 -0.10 -0.15 -0.02 0.02 0.11 -0.11 0.01 0.18 -0.18 0.15 -0.05 0.00 0.02 -0.06 0.04 -0.03 0.03 -0.05 0.32 0.24 -0.04 0.19 0.04 -0.04 0.20 -0.03 0.09 0.18 0.11 -0.03 0.27 0.05 0.04 0.34 -0.06 0.08 -0.03 -0.08 0.14 0.04 -0.05 0.16 -0.08 0.00 0.00 -0.03 0.04 0.10 0.06 -0.02 0.01 0.02 -0.02 -0.01 -0.02 -0.02 -0.02 -0.04 -0.06 -0.02 -0.02 -0.00 0.06 -0.01 0.04 0.06 0.02 -0.03 -0.02 -0.03 -0.09 -0.01 -0.00 0.04 0.01 -0.09 0.13 -0.13 0.23 -0.04 -0.02 -0.03 0.03 -0.10 -0.09 -0.02 0.09 -0.00 -0.02 0.06 -0.02 0.06 0.04 0.01 0.05 0.07 0.03 0.07 0.06 -0.21 -0.26 -0.03 -0.02 -0.09 -0.01 0.06 -0.15 -0.01 -0.03 0.05 0.07 -0.16 0.04 -0.02 -0.11 0.03 -0.20 0.41 0.36 -0.13 0.23 0.11 -0.13 0.23 0.01 -0.03 -0.01 -0.06 -0.02 -0.01 -0.04 -0.02 -0.09 0.03 -0.05 -0.07 0.06 -0.16 -0.19 0.01 -0.18 -0.01 -0.03 -0.01 0.01 -0.02 -0.01 0.01 -0.03 -0.02 -0.00 -0.03 0.01 0.01 -0.03 0.02 0.04 -0.01 0.04 -0.00 -0.03 -0.01 0.01 -0.04 0.05 -0.08 -0.02 -0.00 0.09 0.05 -0.00 0.02 0.08 -0.04 -0.03 -0.08 0.05 0.01 0.03 0.04 0.07 0.28 -0.09 -0.16 -0.03 -0.10 0.01 -0.01 0.03 0.09 -0.01 0.16 -0.10 -0.10 0.01 -0.17 -0.06 -0.02 0.18 0.07 -0.04 0.08 0.04 -0.03 -0.04 0.10 -0.03 0.04 -0.04 -0.02 -0.10 0.11 -0.02 0.12 -0.04 0.05 -0.11 -0.19 0.12 0.02 -0.05 0.02 0.08 -0.04 0.05 0.04 0.09 0.01 0.07 0.03 0.09 0.14 0.24 -0.08 -0.32 0.36 -0.12 -0.18 0.38 -0.12 -0.08 0.03 -0.11 -0.10 0.09 -0.02 0.05 0.02 0.12 0.01 0.00 0.02 -0.05 0.02 0.02 -0.01 -0.07 0.03 -0.10 0.02 -0.07 -0.09 0.09 -0.11 0.01 -0.15 0.03 -0.02 -0.03 -0.04 0.07 0.00 -0.03 0.02 -0.19 0.14 0.08 0.03 0.07 0.18 -0.04 -0.08 0.05 0.01 0.04 -0.09 -0.02 -0.09 -0.18 0.12 -0.21 0.00 0.14 -0.07 0.09 -0.18 -0.06 -0.08 -0.22 0.03 -0.02 -0.04 -0.08 0.08 -0.05 -0.14 0.08 -0.02 -0.03 0.02 -0.01 0.02 -0.01 -0.16 0.21 0.13 -0.12 0.17 0.08 -0.30 0.13 0.11 0.02 0.12 0.16 0.09 0.01 0.25 0.04 0.13 0.19 -0.03 -0.12 0.09 -0.10 -0.09 0.03 -0.04 -0.09 0.06 -0.02 -0.05 -0.06 0.03 0.05 0.04 -0.05 -0.03 0.01 -0.04 0.01 -0.03 -0.06 0.03 -0.01 -0.05 0.06 -0.07 -0.02 -0.01 -0.03 0.03 -0.00 -0.01 0.17 -0.04 0.12 0.03 -0.01 0.02 0.00 0.02 -0.01 0.12 -0.08 -0.07 0.05 0.07 0.11 -0.08 0.00 0.04 -0.04 0.01 -0.03 -0.03 -0.02 -0.04 0.05 -0.03 -0.02 0.04 -0.00 -0.00 0.15 0.05 0.38 0.40 -0.15 0.11 0.02 -0.07 -0.04 0.07 -0.07 0.05 0.06 0.05 -0.02 -0.01 -0.01 -0.08 0.15 -0.17 -0.33 -0.11 0.04 -0.06 0.30 -0.13 0.03 -0.03 0.10 0.07 0.14 0.02 0.13 0.05 0.16 0.19 -0.07 0.07 0.11 -0.06 -0.03 -0.02 -0.16 -0.05 0.06 -0.02 -0.06 -0.01 -0.02 0.01 0.01 -0.00 -0.03 0.10 -0.00 0.02 0.02 -0.01 0.01 0.00 0.01 0.08 -0.04 -0.02 -0.07 0.03 -0.02 -0.04 -0.00 -0.04 0.09 -0.15 0.10 0.04 -0.05 -0.07 0.03 0.03 0.09 -0.06 -0.06 0.04 0.08 0.02 0.02 -0.02 -0.03 -0.04 -0.11 0.04 -0.02 -0.05 0.07 -0.01 -0.02 -0.00 0.00 -0.06 -0.03 0.04 0.11 -0.37 -0.21 0.22 -0.13 0.10 -0.01 -0.17 0.22 0.01 -0.00 -0.18 -0.01 0.03 -0.07 0.11 0.11 0.01 -0.04 0.21 0.29 -0.28 -0.09 0.05 0.04 -0.26 -0.11 0.07 -0.04 0.16 0.04 -0.02 0.04 0.16 0.18 0.01 -0.13 -0.11 -0.04 0.01 0.01 0.16 0.03 -0.03 -0.02 -0.06 0.03 0.01 0.00 0.01 -0.02 0.05 -0.03 -0.02 -0.01 0.04 0.01 -0.02 0.07 0.01 0.01 0.03 -0.02 0.02 0.01 -0.01 0.08 -0.06 -0.04 0.02 -0.03 0.06 0.00 -0.02 0.14 -0.06 -0.08 -0.02 -0.02 -0.05 0.01 -0.00 -0.01 -0.05 0.02 0.04 -0.01 -0.03 0.00 -0.05 0.05 0.06 0.03 0.16 -0.08 -0.06 0.04 -0.14 -0.03 -0.01 -0.12 -0.09 0.11 -0.02 0.06 -0.02 -0.11 0.15 0.02 0.00 0.36 0.03 -0.09 0.13 -0.25 -0.25 -0.03 0.02 0.06 0.03 -0.14 -0.06 -0.05 0.04 -0.16 -0.11 -0.04 -0.05 0.10 -0.02 -0.08 0.01 0.05 0.11 -0.04 0.36 0.22 0.15 -0.09 -0.10 -0.39 -0.15 0.09 -0.03 0.03 -0.04 -0.07 -0.00 0.03 0.09 -0.06 0.13 0.08 -0.02 -0.08 0.07 -0.02 -0.09 -0.02 0.00 -0.14 -0.01 0.00 0.16 -0.08 0.11 -0.02 0.01 -0.05 -0.02 -0.04 -0.02 -0.04 0.03 -0.04 -0.03 -0.05 0.07 0.03 -0.00 0.04 0.03 -0.06 0.01 0.03 -0.09 -0.24 0.18 0.10 0.08 0.37 -0.06 0.31 -0.04 -0.18 0.04 -0.19 -0.03 -0.09 0.02 0.02 -0.11 -0.03 -0.04 -0.02 -0.00 -0.08 -0.09 -0.04 0.15 0.02 -0.04 0.02 -0.16 -0.11 -0.01 0.09 -0.05 -0.08 0.20 0.05 -0.09 0.01 0.15 0.03 0.10 0.03 -0.01 0.01 0.11 0.00 0.05 -0.00 -0.06 0.26 0.11 0.11 -0.07 -0.07 -0.28 -0.12 0.08 0.00 0.05 -0.00 -0.02 -0.01 -0.01 0.01 0.14 0.09 -0.02 -0.04 -0.02 -0.01 -0.06 -0.05 -0.01 -0.04 -0.00 -0.01 0.08 -0.04 -0.02 0.02 0.04 -0.00 -0.10 0.03 0.15 -0.09 -0.11 -0.02 0.00 0.02 -0.03 -0.05 0.03 0.02 -0.06 -0.04 0.01 0.01 -0.01 0.01 0.19 -0.05 -0.04 0.04 -0.14 -0.03 -0.06 0.06 -0.00 0.06 0.13 -0.02 -0.09 0.11 0.05 -0.17 0.02 0.14 -0.16 -0.34 0.38 -0.08 -0.03 -0.05 -0.01 0.02 -0.02 0.03 0.05 -0.02 -0.08 -0.09 -0.10 0.07 0.05 -0.00 -0.11 0.14 -0.30 -0.13 -0.16 0.26 -0.12 -0.19 0.02 0.09 0.27 0.01 -0.08 -0.04 -0.04 0.05 0.05 0.09 0.07 -0.04 0.00 -0.06 0.01 -0.02 -0.05 -0.06 -0.00 -0.04 -0.03 -0.00 -0.03 -0.00 0.09 -0.06 0.10 -0.08 0.05 -0.12 -0.01 0.21 0.04 0.00 0.09 0.20 0.02 -0.02 0.02 -0.06 0.02 -0.03 0.03 -0.03 -0.02 0.00 -0.01 -0.01 0.02 0.09 0.03 0.04 0.05 -0.02 -0.00 0.43 0.04 -0.14 0.15 -0.14 -0.09 -0.10 0.26 0.05 0.18 0.39 0.01 -0.07 -0.03 0.00 0.05 0.03 -0.07 -0.01 0.01 -0.10 -0.02 -0.03 0.06 -0.05 0.01 0.04 -0.06 -0.01 0.02 0.09 0.11 0.05 -0.18 -0.03 -0.09 0.06 -0.16 0.03 0.12 0.02 0.08 0.04 0.09 0.04 0.17 0.02 0.05 -0.10 -0.04 -0.07 0.13 0.11 0.13 0.17 -0.13 -0.01 0.03 0.03 0.10 -0.03 -0.07 -0.05 0.04 -0.04 -0.04 0.01 -0.01 -0.09 0.02 -0.07 -0.05 0.01 -0.02 0.08 -0.11 0.28 0.10 -0.01 0.14 -0.05 -0.01 -0.02 -0.01 -0.00 -0.03 0.05 -0.01 -0.04 -0.03 -0.04 -0.01 0.01 0.02 -0.01 0.01 0.03 -0.01 -0.08 -0.35 0.34 0.22 -0.03 0.50 0.02 0.07 0.17 0.15 -0.06 0.05 -0.04 0.03 0.01 -0.04 -0.04 -0.03 -0.02 -0.04 -0.05 0.02 0.00 -0.02 0.07 -0.03 -0.01 0.04 0.00 -0.07 -0.06 -0.15 -0.13 -0.08 0.08 0.00 0.08 -0.10 0.10 -0.09 -0.02 -0.04 0.14 -0.03 -0.05 0.02 0.13 0.08 0.02 -0.07 0.01 -0.08 0.09 0.06 0.05 0.11 -0.09 0.07 0.13 0.06 0.02 0.01 0.03 -0.03 -0.02 -0.05 -0.02 -0.04 0.02 0.08 -0.09 0.08 -0.12 0.04 -0.09 0.07 -0.06 -0.03 0.00 -0.02 -0.13 0.01 -0.08 0.04 -0.05 0.01 -0.07 -0.05 0.02 0.05 -0.03 -0.04 -0.00 0.03 0.09 -0.00 -0.04 -0.06 0.04 0.09 -0.19 -0.04 0.15 -0.03 0.06 0.06 0.12 -0.16 -0.08 -0.07 -0.24 -0.02 -0.13 0.02 0.01 -0.03 0.04 -0.06 -0.06 -0.09 -0.02 -0.00 -0.05 -0.13 0.00 0.04 -0.06 0.11 0.07 0.01 0.16 0.24 0.06 -0.33 -0.04 -0.22 0.09 -0.27 -0.13 0.05 -0.06 0.28 -0.02 -0.02 0.06 0.33 0.14 -0.04 -0.07 0.02 -0.05 -0.09 -0.01 -0.00 -0.09 0.09 0.00 -0.02 -0.02 0.00 -0.01 -0.00 -0.01 -0.04 -0.01 0.00 0.04 0.00 0.04 0.03 -0.00 -0.05 -0.03 0.04 0.00 0.02 0.01 -0.00 0.03 -0.01 0.05 0.06 -0.03 -0.05 -0.04 0.04 -0.01 -0.01 0.01 0.04 0.10 0.02 -0.00 -0.08 -0.02 -0.01 -0.02 0.01 -0.00 0.01 0.01 -0.00 0.03 0.03 0.01 0.06 -0.02 -0.03 0.03 -0.03 0.05 0.04 -0.05 0.03 0.06 -0.02 -0.06 -0.06 0.07 -0.07 0.01 0.03 -0.02 -0.02 0.01 -0.01 0.02 0.01 0.06 0.11 -0.01 0.05 0.19 0.03 0.01 0.07 0.10 -0.40 -0.38 -0.12 0.45 -0.18 -0.33 0.03 0.28 0.31 -0.01 -0.08 0.01 -0.06 0.00 0.04 0.03 0.02 -0.01 0.08 -0.06 0.03 -0.02 -0.02 0.01 0.02 0.02 -0.04 0.02 -0.02 0.03 -0.05 -0.00 -0.01 0.00 0.02 -0.01 0.04 0.08 0.01 -0.02 0.11 -0.06 -0.06 0.01 -0.06 -0.02 0.04 -0.00 -0.06 0.00 0.06 -0.01 -0.07 -0.01 0.01 0.05 0.00 -0.03 -0.06 0.04 0.08 0.03 -0.01 -0.01 0.10 0.05 -0.00 0.23 -0.08 -0.14 0.08 -0.15 -0.04 0.03 -0.11 -0.12 0.04 -0.05 -0.02 0.05 0.02 -0.04 0.03 -0.01 -0.14 -0.03 0.07 -0.06 0.09 0.09 -0.08 -0.36 -0.35 -0.16 0.33 0.04 0.29 -0.25 0.35 0.02 0.06 0.01 0.03 0.04 0.02 0.01 0.08 -0.00 -0.03 -0.13 -0.00 -0.09 -0.05 0.03 0.06 -0.04 0.05 0.03 -0.03 -0.05 0.01 -0.03 -0.01 -0.00 0.02 0.00 -0.01 0.01 -0.02 -0.07 0.06 -0.01 0.02 -0.02 0.01 0.03 0.07 0.05 -0.00 0.13 -0.04 0.02 0.02 0.08 0.03 -0.03 0.01 -0.02 -0.01 0.04 -0.00 -0.01 -0.00 -0.02 -0.06 0.00 -0.03 -0.06 0.04 -0.01 -0.05 0.07 0.04 0.12 0.17 0.01 0.26 -0.06 -0.12 0.09 -0.15 0.01 0.05 0.17 0.09 -0.04 0.07 0.03 -0.02 -0.01 0.05 -0.03 0.02 -0.09 -0.04 0.05 -0.03 0.07 0.04 0.03 0.20 0.29 0.11 -0.40 -0.05 -0.17 0.17 -0.37 0.07 -0.02 0.03 -0.15 -0.00 0.03 -0.03 -0.19 -0.07 -0.01 -0.26 0.02 -0.20 -0.00 0.10 0.12 0.03 -0.01 0.04 -0.02 -0.01 -0.02 -0.00 -0.03 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.05 0.03 -0.02 -0.00 -0.00 -0.01 0.03 0.01 0.02 0.00 -0.02 0.06 -0.00 0.01 0.02 -0.01 -0.01 0.01 -0.07 0.04 0.06 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 0.03 0.00 -0.01 0.02 0.05 0.03 0.02 -0.00 -0.01 -0.04 -0.06 0.08 0.03 0.00 0.11 -0.00 0.03 0.06 0.02 -0.02 0.02 -0.01 -0.00 0.03 -0.03 -0.01 0.00 -0.16 0.01 0.05 -0.06 0.10 0.14 0.00 0.03 0.08 0.03 -0.13 -0.02 -0.03 0.03 -0.11 -0.06 -0.06 -0.02 0.08 -0.03 -0.05 0.00 0.05 0.05 -0.02 0.48 -0.04 0.46 -0.22 -0.30 -0.25 -0.33 0.26 0.01 -0.01 0.00 -0.05 0.02 0.05 0.08 0.01 -0.02 0.05 -0.02 0.00 -0.10 0.04 -0.06 0.07 -0.00 0.01 -0.01 -0.03 -0.02 -0.03 -0.04 0.01 -0.05 -0.03 0.06 -0.07 0.07 0.05 0.02 -0.03 -0.06 -0.05 -0.11 -0.02 0.01 0.05 -0.00 0.00 0.06 -0.04 0.02 0.01 -0.03 -0.00 -0.04 -0.06 -0.02 -0.07 0.00 -0.01 -0.03 0.03 -0.05 0.02 0.15 0.01 -0.11 0.05 -0.07 0.13 0.19 -0.22 0.07 -0.00 0.12 0.02 -0.08 0.03 -0.14 -0.09 -0.06 -0.06 0.10 -0.03 -0.33 -0.04 -0.05 -0.01 -0.22 -0.23 -0.15 -0.06 0.35 -0.04 -0.18 0.04 0.34 0.19 0.01 -0.08 -0.05 -0.10 0.16 0.11 0.08 0.20 -0.18 0.17 -0.03 0.01 -0.11 0.02 0.12 -0.02 0.01 -0.04 -0.01 -0.00 0.01 -0.05 0.06 0.04 -0.14 0.01 -0.08 0.10 -0.04 0.03 -0.04 -0.08 0.04 0.02 0.10 0.00 0.04 -0.13 -0.06 -0.03 -0.07 -0.08 0.05 0.08 -0.00 -0.02 -0.10 0.00 -0.00 0.13 -0.11 0.12 -0.08 0.02 0.16 -0.05 0.03 -0.05 -0.06 0.04 -0.05 -0.07 0.04 0.04 0.12 -0.02 0.02 0.13 0.00 0.03 -0.23 -0.21 0.20 -0.13 -0.00 0.09 0.01 -0.12 -0.01 -0.22 -0.08 0.04 0.06 0.00 0.06 0.09 -0.00 0.06 0.07 0.01 0.11 0.03 0.03 -0.23 -0.04 0.10 -0.04 -0.30 -0.10 -0.01 0.12 -0.17 0.05 0.24 0.09 0.01 0.27 -0.26 -0.06 0.08 -0.05 0.03 0.00 -0.02 0.08 0.01 0.01 0.04 -0.03 -0.04 -0.01 0.08 0.26 -0.02 -0.01 -0.12 -0.03 -0.01 -0.01 0.01 -0.01 -0.01 -0.11 0.18 0.10 -0.02 -0.10 0.01 0.01 0.02 0.01 -0.01 -0.11 -0.06 -0.03 -0.12 0.01 0.01 -0.02 0.02 -0.06 -0.04 0.01 0.01 -0.01 0.02 0.01 -0.02 -0.01 0.03 -0.01 -0.01 -0.07 0.15 -0.06 -0.17 0.33 0.13 -0.02 -0.10 0.04 -0.05 -0.13 0.01 -0.01 0.00 0.02 0.01 0.04 0.01 -0.13 -0.41 -0.23 -0.16 -0.10 -0.05 0.41 -0.13 -0.04 -0.09 -0.19 -0.01 -0.00 -0.10 -0.08 -0.03 -0.13 0.05 0.01 -0.05 0.03 -0.03 -0.03 -0.01 0.02 -0.03 0.04 -0.04 -0.03 0.18 -0.03 0.06 -0.09 0.08 0.01 -0.03 0.05 -0.04 0.02 -0.15 0.09 -0.11 -0.11 0.00 -0.11 -0.06 -0.03 -0.03 -0.04 -0.04 -0.02 0.04 0.07 -0.01 -0.03 -0.09 -0.07 0.14 0.08 0.03 0.05 0.10 0.01 0.00 -0.02 0.00 0.04 -0.13 0.13 0.09 0.10 -0.10 -0.16 -0.06 -0.16 -0.10 -0.16 0.01 0.11 -0.02 0.05 0.06 0.15 0.10 0.10 -0.01 -0.02 -0.03 -0.15 -0.13 0.05 -0.11 -0.04 0.20 0.12 0.01 0.14 -0.02 -0.02 0.08 0.19 0.10 0.12 0.06 0.01 -0.06 0.13 -0.04 0.04 0.07 -0.00 -0.03 -0.05 0.10 0.00 -0.03 -0.02 0.08 -0.34 0.26 -0.24 -0.16 -0.01 0.12 -0.15 0.19 -0.10 -0.00 0.10 0.15 -0.09 0.07 0.05 0.01 -0.00 0.02 -0.05 0.01 -0.08 0.04 -0.03 -0.02 -0.02 -0.05 -0.05 0.05 -0.05 0.05 0.06 -0.05 0.03 0.04 -0.01 -0.03 -0.04 -0.04 -0.15 -0.08 -0.03 0.04 0.06 0.00 0.00 0.01 0.00 -0.05 0.12 -0.13 0.00 0.14 -0.07 -0.18 0.05 -0.10 0.21 0.21 -0.14 -0.14 0.03 -0.17 0.04 0.09 0.03 0.05 0.02 -0.01 -0.03 -0.04 -0.04 -0.02 -0.05 -0.04 -0.32 -0.19 0.03 -0.16 0.16 0.04 0.05 0.10 0.04 0.07 0.06 0.00 -0.02 0.06 0.00 0.03 0.07 0.00 0.01 -0.02 0.08 0.01 0.05 -0.01 -0.10 0.33 -0.27 0.23 0.15 0.01 -0.13 0.15 -0.20 -0.04 -0.02 0.03 0.03 -0.01 0.01 0.08 -0.06 -0.03 0.05 0.17 0.07 0.10 0.01 -0.13 -0.21 0.19 -0.03 -0.03 0.01 -0.02 0.00 0.01 -0.01 -0.06 -0.11 0.02 0.10 0.01 0.09 -0.01 -0.01 -0.00 -0.10 -0.15 0.00 -0.03 -0.14 -0.01 -0.01 0.01 -0.01 0.01 0.07 -0.04 -0.08 0.00 -0.06 0.02 0.00 -0.02 -0.01 0.01 -0.00 -0.10 -0.14 0.08 -0.04 -0.21 0.00 0.07 -0.16 -0.07 0.26 0.03 0.14 -0.04 -0.03 0.01 -0.02 0.03 0.00 -0.13 -0.20 -0.01 -0.13 -0.24 -0.01 -0.00 -0.11 -0.08 -0.03 -0.29 0.02 -0.23 0.04 -0.23 -0.07 -0.42 -0.02 -0.01 0.05 -0.02 0.03 0.01 -0.00 -0.03 0.01 -0.01 -0.04 0.02 -0.13 -0.00 -0.00 -0.01 0.12 -0.03 -0.03 0.04 0.02 0.10 -0.02 0.02 0.00 -0.19 -0.14 0.24 -0.02 0.00 0.00 0.00 0.00 0.02 -0.02 0.03 0.02 -0.06 -0.07 -0.17 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.04 0.13 -0.02 0.00 -0.00 0.00 -0.11 -0.05 0.04 0.03 0.02 0.05 0.00 -0.02 0.02 0.01 0.01 0.04 -0.01 0.04 0.03 -0.01 0.03 0.02 -0.07 -0.17 -0.40 0.24 0.06 -0.09 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.04 -0.00 -0.02 -0.04 -0.00 0.04 0.00 -0.03 0.19 0.45 -0.02 0.07 -0.04 0.38 0.07 0.28 -0.11 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.07 -0.17 -0.00 -0.00 -0.01 0.07 0.02 -0.04 -0.00 -0.17 0.22 -0.19 -0.09 0.03 -0.02 0.17 -0.11 0.01 0.01 0.01 0.01 0.00 0.02 0.08 -0.07 -0.10 0.08 0.10 0.13 0.00 0.00 0.00 0.06 0.11 0.01 -0.02 -0.06 0.01 0.00 -0.00 0.00 -0.18 -0.13 0.08 0.11 0.04 0.12 -0.00 -0.02 0.03 0.01 0.01 0.05 0.11 0.01 -0.07 0.10 0.01 -0.09 0.06 0.06 0.16 -0.00 0.04 0.11 0.01 0.00 -0.00 0.00 -0.01 0.01 0.16 0.29 0.06 0.17 0.29 0.03 -0.23 0.05 0.16 -0.07 -0.28 0.03 -0.13 0.10 -0.26 -0.05 -0.26 0.02 0.00 -0.01 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.09 0.01 -0.07 -0.02 0.02 -0.01 -0.37 0.05 0.01 0.39 -0.05 0.26 0.14 0.12 -0.19 0.10 -0.05 -0.15 0.09 0.03 -0.03 0.05 0.00 -0.02 -0.05 0.09 0.07 -0.07 -0.14 -0.12 -0.02 -0.05 0.02 -0.03 -0.03 0.01 -0.00 -0.03 0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 0.04 0.04 -0.01 0.03 -0.04 -0.01 0.06 0.03 0.03 -0.10 0.02 0.13 -0.02 -0.06 0.05 -0.05 -0.03 -0.01 -0.14 -0.17 -0.14 0.02 -0.02 0.01 -0.02 -0.08 0.01 -0.13 -0.21 -0.02 -0.10 -0.22 -0.01 0.24 0.03 -0.14 0.00 0.14 -0.03 0.08 -0.16 0.22 0.01 0.10 0.02 -0.01 0.02 -0.03 0.05 0.01 0.06 0.01 0.01 -0.01 0.03 -0.00 -0.01 0.04 -0.15 0.07 -0.02 0.00 -0.00 0.02 -0.00 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.01 -0.06 0.01 0.02 -0.15 -0.05 0.04 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.11 0.38 -0.12 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.04 -0.08 -0.04 0.04 0.02 -0.01 -0.02 -0.03 -0.09 0.06 0.01 -0.28 -0.06 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.27 -0.05 0.11 0.40 -0.10 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.02 -0.13 0.12 -0.34 -0.11 -0.45 0.01 -0.13 0.14 -0.18 -0.03 0.01 -0.10 -0.04 0.04 0.03 -0.01 0.00 -0.03 0.01 -0.03 -0.01 -0.01 0.02 -0.01 -0.00 0.01 0.52 0.07 -0.00 0.17 -0.03 -0.05 0.00 -0.01 -0.01 0.01 0.01 0.01 0.00 0.12 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.02 0.55 0.21 -0.03 0.28 -0.01 -0.26 0.05 0.13 0.00 0.07 -0.05 -0.11 0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 0.12 0.17 -0.03 0.01 -0.06 -0.05 0.01 0.02 -0.00 0.01 0.02 0.00 -0.02 -0.01 0.02 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.06 -0.04 -0.08 -0.04 -0.14 0.07 -0.04 0.08 0.01 0.00 0.02 -0.08 -0.05 0.03 0.01 -0.00 -0.00 -0.02 0.04 0.03 -0.01 -0.00 0.01 0.04 0.00 -0.03 -0.08 -0.01 -0.07 0.23 0.10 -0.06 0.01 -0.02 -0.01 -0.02 -0.04 -0.03 0.03 0.05 -0.02 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.01 0.01 -0.02 -0.20 -0.38 -0.02 0.02 0.16 0.35 0.16 -0.38 0.00 0.43 0.24 0.27 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 0.02 -0.07 -0.04 -0.05 -0.10 -0.02 0.01 0.03 0.13 0.06 0.01 0.02 0.00 0.00 0.01 0.00 -0.04 -0.02 0.02 -0.00 0.05 -0.01 0.03 -0.07 0.08 0.00 0.03 0.02 0.01 -0.01 0.06 -0.07 -0.01 -0.08 -0.05 -0.02 -0.01 -0.01 -0.01 -0.02 0.05 0.03 -0.01 0.04 -0.01 -0.00 -0.07 0.19 0.11 -0.07 -0.02 0.08 0.20 -0.01 -0.13 0.06 0.02 0.02 -0.14 -0.05 0.02 0.04 -0.11 -0.07 -0.09 -0.16 -0.15 -0.01 -0.03 0.01 -0.02 -0.04 -0.00 -0.01 -0.09 0.01 0.01 -0.00 0.01 0.07 0.08 0.01 0.06 -0.02 -0.08 -0.13 0.10 0.01 -0.20 -0.07 -0.04 0.06 -0.06 -0.07 0.04 -0.03 -0.06 -0.07 -0.02 0.08 -0.30 -0.16 -0.23 0.02 0.00 -0.01 -0.01 -0.04 -0.02 0.06 0.12 0.03 0.04 0.12 0.01 -0.28 -0.09 0.13 -0.01 0.22 -0.05 0.13 -0.31 0.37 0.01 0.13 0.10 -0.00 0.01 -0.02 0.04 0.01 0.04 0.01 0.01 -0.01 0.02 0.02 -0.01 -0.04 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.08 -0.09 0.05 0.15 0.03 0.06 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 -0.03 0.43 0.03 -0.24 -0.22 -0.35 0.23 0.44 -0.01 -0.00 -0.19 -0.40 0.00 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.16 0.09 0.02 -0.02 -0.15 -0.09 0.00 0.01 0.01 0.01 0.01 0.00 -0.02 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.02 0.03 0.00 0.01 0.00 -0.02 -0.04 -0.11 0.00 -0.03 -0.05 0.10 -0.02 0.07 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.06 0.01 0.01 0.18 0.06 -0.10 -0.18 -0.01 0.19 -0.07 0.00 0.06 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.06 -0.16 -0.10 -0.01 0.01 0.03 0.03 -0.01 -0.02 -0.02 -0.07 -0.02 -0.00 0.02 -0.00 0.01 -0.01 -0.00 0.06 0.05 -0.02 -0.04 -0.02 -0.04 0.00 -0.02 -0.00 0.04 0.00 -0.01 0.15 -0.05 -0.19 -0.01 0.04 -0.07 0.00 0.00 -0.17 0.20 0.01 0.11 -0.18 -0.08 -0.03 0.04 0.15 0.13 0.17 0.26 0.01 0.04 0.24 0.02 -0.51 -0.16 0.23 0.06 -0.09 0.04 0.01 0.04 -0.08 0.01 0.03 -0.11 0.03 0.03 0.14 -0.06 0.02 0.03 -0.12 0.01 -0.08 -0.00 -0.00 0.01 0.02 -0.01 -0.00 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.02 -0.00 0.02 -0.01 -0.00 0.01 -0.02 0.03 -0.03 -0.01 -0.00 -0.01 0.01 -0.02 -0.01 -0.00 0.00 0.00 -0.07 0.04 0.05 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.06 -0.17 -0.01 0.08 0.08 0.14 0.02 -0.10 -0.02 -0.03 0.06 0.11 0.01 -0.00 -0.02 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.00 0.02 0.46 0.21 0.07 -0.11 -0.38 -0.35 0.02 0.03 0.00 0.00 0.02 0.00 -0.05 -0.01 0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 -0.02 -0.09 -0.08 -0.38 0.15 -0.06 -0.08 0.32 -0.03 0.20 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.00 0.01 -0.04 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.07 -0.01 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.00 0.04 0.01 -0.02 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 0.02 0.01 -0.03 -0.03 0.01 0.00 0.02 -0.13 0.49 -0.36 0.23 -0.24 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.03 -0.02 -0.02 0.01 0.00 -0.03 -0.00 0.00 -0.28 0.32 -0.21 -0.17 0.07 0.07 -0.04 -0.27 0.40 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 0.03 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.26 -0.14 0.40 0.51 -0.03 -0.07 -0.00 -0.01 0.02 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.26 -0.21 0.31 0.47 0.11 -0.02 0.06 -0.08 0.16 -0.01 0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.12 -0.05 0.08 0.19 0.01 0.03 0.28 0.15 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.09 -0.07 -0.11 -0.04 -0.11 -0.00 0.00 -0.00 -0.02 -0.04 0.00 -0.01 -0.18 0.05 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.08 0.07 -0.02 -0.01 -0.01 -0.04 -0.06 0.16 -0.03 0.01 0.38 -0.14 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.04 -0.03 -0.04 0.01 0.01 -0.14 -0.05 0.03 0.06 0.18 0.01 0.14 -0.44 0.51 0.03 0.10 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.05 -0.04 0.03 0.10 0.23 0.01 0.00 -0.08 -0.03 0.00 0.02 -0.03 0.01 -0.02 0.03 0.08 -0.03 -0.08 0.02 -0.07 0.05 -0.01 0.00 -0.00 -0.09 -0.13 0.00 0.01 0.13 -0.04 0.01 -0.00 0.00 -0.10 -0.06 0.02 0.07 0.03 0.04 0.08 0.07 -0.01 -0.10 -0.04 -0.04 0.19 0.22 -0.02 0.13 0.12 -0.05 -0.00 -0.18 0.07 -0.01 -0.21 0.07 -0.01 0.02 -0.03 0.01 -0.03 0.03 0.04 0.11 0.06 -0.05 0.11 0.03 -0.48 -0.20 0.19 -0.09 -0.08 -0.04 -0.13 0.32 -0.34 -0.02 -0.09 -0.07 0.01 0.01 0.04 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 -0.01 -0.00 0.01 -0.07 0.12 -0.04 0.07 -0.11 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.02 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.02 -0.00 -0.03 0.00 -0.00 0.33 0.27 -0.02 -0.36 -0.13 -0.16 -0.37 -0.29 0.08 0.44 0.16 0.15 0.02 0.03 0.00 0.02 0.02 -0.00 -0.00 -0.02 0.00 -0.00 -0.03 0.01 0.03 -0.09 0.11 -0.03 0.12 -0.16 0.00 0.01 0.01 -0.01 0.01 0.00 -0.06 -0.02 0.02 -0.01 -0.01 -0.00 -0.01 0.04 -0.04 -0.00 -0.01 -0.01 -0.07 -0.01 -0.18 0.11 -0.02 -0.01 0.10 0.01 0.05 0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.08 0.07 -0.17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.08 0.18 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.17 0.14 -0.30 -0.14 0.20 -0.38 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.19 -0.04 0.43 0.08 0.55 0.12 0.14 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.06 -0.04 -0.04 -0.07 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.10 0.18 0.03 0.04 0.18 -0.03 0.00 -0.00 0.00 -0.10 -0.13 0.00 -0.01 -0.12 0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.16 0.24 -0.02 0.20 0.25 0.03 0.05 0.24 -0.09 -0.02 0.17 -0.06 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.04 0.08 0.15 -0.06 0.13 0.04 -0.48 -0.21 0.22 0.12 0.02 0.07 0.12 -0.28 0.29 0.02 0.06 0.09 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.01 0.03 0.01 0.10 -0.28 -0.22 -0.10 0.28 0.22 0.01 0.03 0.01 -0.01 -0.03 0.00 0.04 -0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.03 -0.00 0.01 0.11 -0.38 -0.23 0.07 -0.27 -0.18 0.00 0.27 0.18 -0.14 0.31 0.25 0.02 0.02 -0.01 0.02 0.03 0.01 -0.01 -0.03 0.01 0.01 -0.02 0.01 -0.02 -0.11 0.10 -0.00 0.18 -0.08 -0.01 -0.00 0.02 -0.01 0.01 0.01 -0.04 -0.02 0.02 -0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.00 -0.00 -0.02 -0.06 0.00 -0.15 0.09 -0.02 0.01 0.08 0.02 0.03 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 0.03 0.03 0.23 0.08 -0.08 -0.23 -0.11 0.02 -0.05 -0.03 -0.02 0.04 0.03 -0.10 -0.24 -0.07 0.09 0.29 -0.03 0.01 -0.00 -0.00 0.10 0.09 -0.01 0.01 -0.13 0.07 -0.01 0.00 0.00 -0.01 -0.04 -0.02 -0.01 -0.04 -0.03 -0.01 0.04 0.03 -0.01 0.05 0.04 -0.11 -0.17 0.04 -0.17 -0.24 -0.05 0.08 0.30 -0.12 -0.07 0.15 -0.08 -0.00 -0.03 0.03 -0.00 0.04 -0.02 0.09 -0.00 -0.15 0.07 -0.07 -0.04 0.28 0.14 -0.15 0.14 -0.05 0.12 0.11 -0.25 0.25 0.03 -0.00 0.13 -0.01 -0.00 -0.04 0.02 -0.00 -0.00 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 -0.01 0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.08 -0.12 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.10 0.08 -0.06 -0.01 0.02 0.05 0.03 0.03 0.05 0.04 -0.02 -0.03 -0.07 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.11 -0.47 0.29 -0.04 0.27 -0.15 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.21 -0.07 -0.04 -0.12 -0.33 0.33 -0.12 0.47 -0.00 -0.00 0.01 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 -0.01 0.01 -0.06 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.16 0.01 0.07 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.13 -0.07 -0.03 -0.17 -0.01 0.06 0.17 0.03 0.01 0.03 0.08 -0.01 0.05 -0.13 -0.12 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.15 0.19 0.07 0.45 -0.14 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.24 0.12 -0.50 0.34 -0.00 0.20 0.10 0.14 -0.18 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.03 0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.12 -0.06 0.17 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.12 -0.00 -0.16 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.02 -0.02 -0.01 0.01 0.14 0.03 0.21 0.05 -0.02 0.14 0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.04 -0.01 0.02 0.04 -0.01 -0.03 -0.01 0.01 0.12 0.46 -0.15 0.14 -0.32 0.33 -0.03 0.56 -0.17 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 0.01 0.03 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.18 -0.01 -0.12 0.01 0.00 0.02 0.00 -0.00 0.00 -0.15 0.07 0.12 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.18 -0.04 -0.13 0.17 -0.00 -0.13 0.01 0.01 0.01 0.01 0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.38 -0.41 -0.03 -0.28 -0.45 0.06 0.39 0.16 -0.16 0.01 0.05 -0.02 0.01 -0.03 0.04 -0.00 0.05 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.07 0.13 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.06 0.04 -0.10 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.06 -0.01 -0.02 -0.06 0.02 0.03 0.05 -0.01 -0.02 -0.06 0.01 0.03 0.11 -0.31 -0.42 -0.28 0.38 0.21 0.01 0.01 0.02 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.26 -0.14 0.25 0.40 0.07 -0.09 0.13 -0.10 0.20 0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.00 0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.04 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.03 -0.01 -0.02 0.03 0.01 -0.01 0.01 -0.00 0.01 -0.02 0.01 0.02 -0.02 -0.01 0.00 0.49 -0.10 -0.17 -0.40 0.11 0.16 0.39 -0.10 -0.16 -0.45 0.10 0.19 -0.01 0.03 0.05 0.03 -0.03 -0.02 0.03 0.05 0.08 -0.09 -0.04 -0.06 -0.02 -0.06 0.06 0.04 0.00 0.03 0.03 0.01 -0.03 -0.04 -0.01 0.01 -0.01 0.01 -0.02 0.04 -0.07 0.06 0.04 0.00 -0.05 -0.01 0.03 -0.08 -0.04 0.02 -0.07 0.05 -0.01 0.03 0.03 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 0.02 0.03 0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.12 -0.05 -0.10 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.09 0.03 0.08 0.01 0.00 -0.00 -0.15 0.03 0.05 0.13 -0.04 -0.05 -0.12 0.03 0.05 0.15 -0.03 -0.06 -0.00 0.01 0.01 0.01 -0.01 -0.01 0.16 0.24 0.36 -0.37 -0.17 -0.26 0.01 0.02 -0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.20 -0.29 0.25 0.20 -0.01 -0.19 -0.03 0.16 -0.35 0.01 -0.01 0.02 -0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.05 0.02 -0.06 0.02 0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.01 -0.01 0.50 -0.20 -0.21 0.33 -0.05 -0.08 0.36 -0.04 -0.15 0.48 -0.18 -0.23 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.06 -0.05 -0.06 0.11 -0.15 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.05 -0.07 0.01 -0.03 -0.05 -0.02 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.04 -0.02 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.08 0.04 0.05 0.07 -0.00 -0.02 0.14 -0.05 -0.06 0.03 -0.03 -0.02 0.07 0.01 -0.01 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.22 0.24 -0.46 0.20 -0.22 0.58 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.13 -0.08 -0.24 0.16 -0.06 -0.06 0.24 0.04 0.19 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.04 0.03 -0.06 0.00 0.00 0.00 0.00 0.01 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.01 0.03 -0.02 -0.02 -0.05 0.02 0.03 0.32 0.59 0.10 -0.31 -0.54 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.05 -0.07 -0.02 0.07 -0.08 -0.16 -0.08 0.12 0.22 0.04 -0.06 0.06 -0.04 0.08 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.00 -0.02 -0.00 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.01 -0.00 0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.09 -0.09 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.02 -0.06 0.00 0.14 -0.09 -0.08 0.04 0.03 0.03 -0.13 0.06 0.07 0.18 -0.09 -0.13 0.06 0.10 0.02 -0.06 -0.10 -0.01 0.01 0.04 -0.01 -0.01 -0.03 0.00 0.14 -0.37 0.52 0.13 -0.39 0.41 -0.03 -0.02 0.02 0.04 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.12 0.03 0.10 0.02 0.16 0.05 0.06 -0.09 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 -0.01 -0.04 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.13 0.67 -0.09 -0.12 -0.63 0.09 -0.01 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.10 0.13 -0.13 -0.08 0.02 0.04 0.03 -0.11 0.16 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.07 -0.02 0.04 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.20 0.19 0.15 0.45 -0.26 -0.32 0.42 -0.27 -0.25 -0.19 0.20 0.24 -0.01 -0.02 -0.02 0.02 0.01 0.00 0.00 0.02 -0.00 -0.01 -0.03 0.00 0.08 -0.11 0.18 0.01 -0.02 0.06 0.01 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 0.04 0.02 -0.00 0.01 0.04 -0.01 0.01 -0.04 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.09 0.01 0.02 0.10 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.39 -0.09 -0.17 0.50 -0.14 -0.13 -0.48 0.08 0.25 -0.41 0.09 0.08 -0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 -0.00 0.00 0.01 0.02 -0.00 0.02 0.00 0.00 -0.02 0.09 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.03 0.03 0.02 0.01 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 -0.00 -0.08 0.03 0.00 0.00 -0.00 -0.04 -0.01 0.02 0.03 -0.04 0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.01 0.11 0.19 -0.00 0.14 0.20 0.04 0.10 0.44 -0.13 0.03 0.51 -0.09 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.09 0.12 -0.10 0.16 0.07 0.02 0.18 0.04 -0.11 -0.16 0.20 -0.07 -0.16 0.19 -0.24 0.08 0.20 -0.21 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.06 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 -0.07 -0.02 0.04 -0.02 0.02 -0.03 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.20 0.36 -0.01 0.25 0.37 0.06 -0.06 -0.23 0.07 -0.01 -0.26 0.05 -0.01 -0.01 0.01 -0.00 -0.01 -0.01 0.16 0.23 -0.18 0.30 0.14 0.05 0.34 0.08 -0.21 0.09 -0.11 0.04 0.09 -0.10 0.13 -0.04 -0.11 0.11 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.01 -0.12 -0.02 0.01 0.01 -0.02 0.01 0.01 0.03 -0.07 -0.01 -0.02 -0.02 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.03 -0.03 -0.00 0.05 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.08 -0.05 0.52 0.28 0.24 0.44 0.34 -0.27 0.41 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.07 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.12 0.05 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.09 -0.35 0.09 -0.05 -0.39 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 0.00 0.01 0.00 -0.01 0.00 0.39 -0.05 -0.29 0.22 -0.36 0.11 0.50 -0.08 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.07 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.08 0.09 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.19 0.40 0.01 0.25 0.41 0.09 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 0.00 0.01 0.01 -0.17 -0.34 -0.02 -0.21 -0.38 -0.06 -0.36 -0.04 0.27 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.07 -0.04 -0.01 0.03 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.12 0.65 -0.07 0.28 0.17 0.58 0.02 -0.23 0.01 -0.06 -0.07 -0.18 -0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.02 -0.03 0.01 -0.00 0.05 0.01 -0.02 0.02 -0.05 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 0.02 0.03 -0.03 -0.04 -0.00 0.03 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 -0.02 -0.00 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.02 -0.00 0.01 -0.01 -0.10 0.01 -0.04 -0.03 -0.08 -0.05 -0.02 0.03 0.02 -0.02 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.15 -0.04 0.00 -0.00 -0.12 -0.10 0.20 0.44 0.09 -0.08 -0.46 -0.07 0.34 -0.25 0.51 0.00 0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.02 0.07 0.04 -0.05 -0.07 0.06 0.07 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.01 -0.06 -0.03 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.08 0.19 -0.04 0.13 0.04 0.18 0.06 0.57 -0.09 0.24 0.18 0.46 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.10 -0.03 -0.01 0.01 -0.07 -0.04 0.02 0.07 0.06 -0.05 -0.05 -0.01 0.07 -0.04 0.07 -0.02 -0.14 0.01 -0.13 0.03 0.10 0.02 0.10 0.03 -0.03 0.18 -0.09 -0.22 0.11 0.13 0.05 -0.12 0.15 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.04 -0.03 -0.04 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.03 0.01 0.00 0.00 0.03 -0.00 -0.04 0.03 0.05 -0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.52 0.14 0.02 0.01 0.40 0.34 0.06 0.13 0.04 -0.03 -0.12 -0.02 0.11 -0.07 0.14 0.01 0.04 -0.00 0.04 -0.01 -0.03 -0.01 -0.03 -0.01 -0.02 -0.18 -0.27 -0.05 0.13 0.23 -0.31 -0.23 0.14 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.04 0.00 -0.00 -0.00 0.02 0.04 -0.01 0.04 0.00 0.03 0.02 0.13 -0.02 0.06 0.04 0.11 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.03 -0.01 0.00 0.06 -0.04 0.05 -0.07 -0.02 -0.00 0.00 -0.05 -0.04 -0.01 -0.00 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.07 0.52 -0.04 0.54 -0.12 -0.36 -0.07 -0.43 -0.15 -0.01 0.07 -0.02 -0.07 0.02 0.02 0.03 -0.02 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.01 -0.36 -0.30 0.11 -0.12 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.56 0.07 0.20 -0.02 0.10 -0.27 -0.05 0.07 0.55 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.03 -0.03 0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 0.03 -0.02 -0.03 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.04 0.01 -0.02 -0.01 -0.03 -0.01 -0.10 0.02 -0.04 -0.03 -0.08 0.11 0.08 -0.21 0.25 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.10 -0.03 0.00 0.01 -0.08 -0.05 -0.11 0.09 0.60 -0.50 0.32 0.02 0.25 0.02 -0.11 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 -0.03 -0.09 -0.04 0.04 0.06 -0.08 -0.07 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.04 -0.04 -0.01 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.03 -0.02 0.01 0.01 0.02 -0.01 -0.02 0.02 0.03 0.02 0.16 -0.03 0.06 0.05 0.13 0.03 0.02 -0.06 0.07 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.39 0.14 -0.02 -0.03 0.32 0.18 -0.02 0.05 0.16 -0.13 0.07 0.00 0.08 -0.00 -0.01 0.01 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.01 0.01 0.03 0.18 0.36 0.12 -0.20 -0.28 0.36 0.32 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.00 -0.02 -0.04 0.01 -0.03 -0.00 -0.03 -0.05 -0.24 0.05 -0.11 -0.07 -0.18 -0.01 -0.00 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.05 0.04 -0.06 0.01 0.09 0.05 0.00 -0.01 -0.03 0.02 -0.02 -0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 -0.08 0.64 -0.14 -0.54 0.10 0.07 0.31 -0.05 0.16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.02 -0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.24 0.58 0.59 0.06 0.17 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.30 0.00 0.11 -0.05 0.07 -0.14 -0.02 0.06 0.30 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.02 -0.01 -0.01 0.00 0.01 -0.00 -0.00 0.01 0.01 -0.11 0.09 0.64 -0.51 0.44 0.04 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.03 0.21 -0.18 0.11 0.01 0.10 0.01 -0.05 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.06 -0.01 0.02 -0.01 0.01 -0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.38 -0.04 0.09 0.10 0.62 -0.33 0.16 -0.43 -0.35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.04 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.20 -0.10 -0.47 0.28 0.55 0.23 -0.54 0.07 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.04 0.03 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.02 -0.01 0.00 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.06 0.05 0.05 0.00 -0.01 -0.43 0.27 -0.14 0.01 -0.06 0.59 -0.01 -0.54 -0.26 0.00 -0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.01 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.50 0.29 -0.17 0.02 -0.13 0.78 0.02 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.01 -0.02 -0.00 0.00 0.04 -0.02 0.02 -0.00 0.01 -0.09 0.00 -0.05 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.05 -0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 -0.01 0.00 -0.02 -0.01 -0.04 0.02 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.20 0.51 0.43 0.66 0.06 -0.15 0.01 -0.01 0.00 -0.00 0.01 -0.07 0.00 0.06 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.09 -0.00 0.02 -0.01 -0.07 0.04 0.04 -0.11 -0.09 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.06 0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.02 0.84 -0.17 0.03 -0.17 0.10 0.43 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.04 -0.04 -0.08 -0.04 -0.12 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.02 0.02 -0.02 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.16 0.01 -0.40 -0.04 -0.26 0.12 0.18 0.01 0.38 0.06 0.65 -0.34 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 -0.04 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.01 0.02 0.01 0.02 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.03 -0.05 -0.01 -0.04 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.28 -0.02 0.69 0.04 0.32 -0.15 0.08 0.00 0.16 0.04 0.43 -0.22 0.01 -0.01 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.04 -0.03 0.12 0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.02 0.01 0.01 -0.00 0.00 -0.02 -0.00 0.00 0.01 0.07 -0.04 -0.03 0.08 0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.08 -0.01 -0.06 0.00 -0.14 -0.01 -0.05 0.02 -0.01 0.00 -0.03 -0.01 -0.09 0.05 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.12 -0.10 0.37 0.04 -0.08 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.01 -0.01 0.08 0.51 -0.28 -0.19 0.48 0.41 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.00 0.00 0.00 -0.05 0.03 0.04 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.03 -0.01 -0.03 0.00 -0.06 0.00 0.01 -0.00 0.01 0.00 0.02 -0.00 -0.02 0.01 -0.17 0.09 -0.05 -0.00 0.02 -0.14 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.15 -0.44 -0.37 0.48 0.06 -0.10 0.15 -0.09 0.05 0.00 -0.01 0.14 -0.00 -0.04 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.38 -0.03 0.08 -0.04 -0.27 0.14 0.05 -0.11 -0.10 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.05 0.03 -0.05 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.02 -0.01 0.04 0.00 0.00 0.00 0.01 0.01 -0.00 -0.02 0.00 -0.05 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.01 0.00 0.53 -0.30 0.16 -0.00 -0.07 0.43 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 -0.16 -0.14 0.15 0.02 -0.03 -0.28 0.18 -0.08 -0.00 0.04 -0.40 0.00 -0.12 -0.05 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.14 -0.01 0.03 -0.01 -0.08 0.04 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.05 -0.06 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.20 -0.04 0.01 0.02 -0.01 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.22 0.10 0.51 0.30 0.60 0.24 0.32 -0.06 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.07 -0.06 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.08 -0.04 0.02 0.00 -0.03 0.20 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.03 0.02 0.00 -0.00 -0.28 0.16 -0.10 0.01 -0.07 0.48 0.02 0.69 0.32 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.01 0.01 -0.00 -0.03 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.08 0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.04 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.16 0.03 -0.01 -0.17 0.09 0.44 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.17 -0.09 -0.45 0.06 0.15 0.07 0.67 -0.10 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.03 0.01 0.02 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.07 0.01 0.04 -0.01 0.00 -0.02 -0.00 -0.00 0.00 -0.03 -0.00 -0.05 0.01 0.05 -0.03 0.11 -0.06 0.03 -0.00 -0.02 0.10 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.06 -0.17 -0.14 0.27 0.03 -0.06 0.12 -0.07 0.04 -0.00 -0.01 0.13 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.77 0.08 -0.16 0.00 0.11 -0.05 0.10 -0.29 -0.23 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.04 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.04 0.04 -0.05 0.00 -0.00 -0.00 0.02 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.00 0.01 0.00 0.01 -0.00 -0.01 0.01 0.35 -0.20 0.11 -0.00 -0.05 0.31 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.09 0.08 -0.09 -0.01 0.02 0.54 -0.33 0.17 -0.00 -0.05 0.44 -0.01 -0.11 -0.06 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.18 -0.02 0.04 0.00 -0.02 0.01 -0.03 0.08 0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.06 -0.02 -0.06 0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.01 -0.03 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.04 0.02 -0.03 -0.00 -0.06 0.00 0.04 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.41 0.09 -0.03 -0.25 0.14 0.67 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.14 0.07 0.36 0.02 0.03 0.01 -0.33 0.05 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.04 -0.02 0.02 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.09 0.00 -0.22 0.09 0.55 -0.24 0.31 0.03 0.61 -0.03 -0.25 0.12 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.01 -0.00 -0.02 0.01 0.05 -0.01 0.02 0.02 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.04 -0.00 -0.00 -0.00 -0.06 0.01 -0.00 0.07 0.01 -0.01 0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.05 0.02 -0.02 0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.14 -0.00 -0.35 0.09 0.59 -0.25 -0.25 -0.03 -0.50 0.03 0.30 -0.14 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.03 0.03 -0.01 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.02 -0.00 0.00 -0.05 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 16 16 16 15 8 8 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 1 298.150 1.00000 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 16 16 16 15 8 8 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 31.97207 31.97207 31.97207 30.97376 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 274.02848 3331.67611 5775.42343 7044.91277 0.99885 0.0476 -0.00504 -0.04752 0.99877 0.01394 0.00569 -0.01368 0.99989 asymmetric 1 0.02600 0.01500 0.01229 0.54169 0.31249 0.25618 713028.5 49.64 69.66 74.73 91.52 109.12 122.69 134.97 145.25 182.90 211.19 237.15 250.35 284.59 309.49 334.13 373.59 381.75 396.23 406.95 430.78 465.97 491.01 527.08 559.85 615.76 648.53 695.11 886.80 905.05 954.49 1046.40 1050.89 1075.27 1117.65 1127.23 1174.13 1192.14 1316.42 1376.14 1388.52 1415.64 1444.24 1490.55 1496.94 1529.20 1551.72 1594.66 1609.69 1686.52 1689.88 1692.19 1805.07 1835.34 1880.65 1885.54 1892.31 1900.28 1923.81 2003.71 2005.57 2028.14 2035.16 2040.58 2090.31 2107.39 2110.28 2114.22 2116.11 2123.29 2126.18 2129.08 2149.04 2155.84 2172.24 4355.57 4370.00 4371.25 4391.78 4393.99 4413.42 4430.15 4436.05 4439.46 4453.41 4457.93 4466.29 4470.58 4475.02 4488.40 4493.18 4509.38 4516.59 4540.34 0.271578 0.291052 0.291996 0.222644 -2002.757914 -2002.738441 -2002.737497 -2002.806848 182.638 68.419 145.963 0.000 0.000 0.000 0.889 2.981 42.723 0.889 2.981 33.272 180.860 62.458 69.969 1 0.594 1.983 5.552 2 0.595 1.978 4.881 3 0.596 1.977 4.742 4 0.597 1.972 4.342 5 0.599 1.965 3.996 6 0.601 1.959 3.766 7 0.603 1.954 3.579 8 0.604 1.948 3.436 9 0.611 1.926 2.989 10 0.617 1.906 2.713 11 0.623 1.886 2.494 12 0.627 1.874 2.392 13 0.637 1.843 2.153 14 0.645 1.818 2.000 15 0.653 1.792 1.862 16 0.668 1.746 1.664 17 0.671 1.737 1.626 18 0.677 1.719 1.562 19 0.682 1.705 1.516 20 0.692 1.675 1.420 21 0.708 1.628 1.291 22 0.721 1.593 1.206 23 0.739 1.542 1.095 24 0.757 1.493 1.004 25 0.789 1.409 0.865 26 0.810 1.359 0.794 27 0.839 1.287 0.702 28 0.976 0.997 0.422 0.322206e+23 22.508133 51.826892 0.433590e+08 7.637079 17.585024 0.100000e+01 0.000000 0.000000 0.178298e+09 8.251147 18.998969 0.416780e+07 6.619907 15.242899 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6232 1.0727 -0.7441 3.8512 -141.1911 -102.1014 -118.9560 13.9390 2.1718 4.6988 -20.4416 18.6481 1.7935 13.9390 2.1718 4.6988 34.1285 20.8963 -12.1701 -16.7460 16.0214 -30.1262 6.2949 -7.8458 -9.3350 -10.7495 -3981.3209 -1785.6367 -916.8100 186.5619 -56.0976 50.2771 35.6176 30.6837 15.6345 -959.7732 -790.2032 -462.2567 13.4525 31.3211 21.9446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2003.0294925 1.351E-9 1.465E-5 0.2715782 0.2910517 -2002.7384408 -2002.7374967 -2002.8068484 -16.5162676,15.9022114,0.6140561,-7.0186753,-3.8671,2.7308666 C01 [X(C8H19O2P1S3)] -0.9800974 -0.8476799 -0.7852608 -0.9349093 -0.1973009 0.1338525 -0.2311017 -0.4635119 0.1235989 0.0966596 0.1196488 -0.41903 -0.3119182 -0.0037706 -0.0820509 0.0570536 -0.233726 0.015562 -0.130637 0.0230813 -0.3655432 -1.6379709 -0.3830546 -0.1901025 -0.381459 -0.7562791 -0.0699106 -0.0779291 -0.0276768 -0.6053678 3.5829704 0.3606355 0.2273379 0.4693057 2.8680445 0.0868102 -0.1827075 -0.1302902 2.4971908 -1.0416024 0.1148046 -0.0125833 0.235758 -2.1600495 -0.7300331 0.1647938 -0.5993954 -1.3492521 -1.328476 0.5153253 -0.2571409 0.4136572 -2.2727686 0.180517 -0.1719152 0.4454871 -1.0425651 0.5475405 0.1185844 0.1825354 0.0852968 0.0971196 0.0041538 0.3719544 0.1181764 0.0524057 0.2125543 0.0463144 0.1517472 -0.0228894 0.0206134 0.048891 0.2490069 0.0781915 0.1414228 0.5206377 -0.39348 -0.1449256 -0.2660875 1.3454644 0.3137196 -0.0014003 0.0137 0.3499523 0.4406102 -0.112968 -0.0803972 -0.3146399 1.4700725 0.059251 -0.1097569 0.3060551 0.4035278 0.0596209 -0.0647042 -0.1569629 -0.142956 0.1488918 0.1445305 -0.1909 0.1015754 0.4585892 0.0565362 -0.0156529 -0.0253992 -0.0031808 -0.0888738 -0.1130419 -0.0299765 -0.1039248 0.0519875 0.0149225 0.0674704 0.1052728 0.062966 -0.0859988 -0.0294317 0.1089277 -0.1180339 -0.059793 0.0405607 -0.0401455 0.1061693 -0.0277016 0.0334998 -0.1103224 0.0897442 -0.0083595 -0.0732535 -0.0817315 -0.1129508 0.0539741 -0.0615385 0.0452732 0.0742224 -0.0894298 0.0334511 0.0289376 -0.0250787 -0.0191732 -0.0242284 0.0229128 0.031712 -0.0619229 -0.047155 -0.1164502 0.0358591 -0.013795 -0.0893549 -0.0421479 -0.0275396 0.051088 0.0506499 -0.0338277 0.0345121 0.0329964 0.0257324 0.0150373 -0.0361508 0.0519484 0.0395601 -0.0795636 0.0268122 -0.1138698 -0.0292943 -0.1510865 0.0380733 0.0322638 -0.0627866 -0.0348271 -0.0396261 0.0321075 -0.0017195 0.0872505 0.0739552 0.020921 0.0616195 0.0089304 0.0003954 -0.0273899 -0.0060576 0.0786989 -0.1215649 -0.1085037 -0.0995306 0.0260683 0.020544 -0.00845 -0.0156082 0.0132682 -0.0746664 0.0840414 0.079606 0.0694249 -0.0544011 0.0433144 -0.0508147 0.0450452 -0.0351287 0.0546647 -0.0987487 0.0004798 0.1553723 0.0644795 0.1303056 -0.0670141 0.0227427 0.0246394 0.0356287 -0.0490571 -0.0365916 -0.0843909 -0.014063 -0.0843981 0.0346 -0.0623805 -0.0639399 -0.0881605 -0.0229001 -0.137181 -0.0520741 0.0223627 -0.0222653 0.0954884 -0.0171937 0.0571682 -0.0304823 0.0519375 0.0875744 -0.0506204 0.0165435 -0.0271493 0.0505753 0.0978177 0.0081363 0.0369902 -0.1463396 0.0537109 0.0920828 -0.0348405 0.0894053 -0.1180479 -0.0193732 -0.032319 -0.0064681 0.0817378 0.0318049 0.0636867 -0.0679493 0.0328158 0.0887351 0.1050034 -0.0427099 0.0754869 -0.0840753 0.0954166 0.0256146 0.0205137 0.0249816 -0.1721959 -0.0260353 0.0317418 -0.0250533 0.108855 -0.125555 -0.0706308 -0.0024474 -0.0967841 0.0845842 -0.0146442 -0.0297103 -0.0456535 0.0529036 -0.0196275 -0.0857955 -0.0564817 -0.0950941 0.045089 -0.00071 -0.0926901 -0.040209 0.0293996 0.0555148 0.0447575 0.1476296 0.0328962 0.0175171 -0.0728884 0.1177459 -0.1037765 -0.136189 -0.0257212 0.1274926 -0.0700967 0.0854799 -0.0557664 0.1175602 -0.0245158 0.0788414 0.0539789 301.4758293|22.2547278|259.2454605|4.7118313|9.1729611|253.0984461 -0.000011122 -0.000000146 0.000032276 -0.000005884 -0.000004732 0.000010407 -0.000033719 -0.000013428 -0.000019311 0.000046964 0.000052812 -0.000053834 -0.000040522 0.000009698 0.000017032 0.000031157 -0.000040295 -0.000017789 -0.000013297 -0.000009205 -0.000013103 0.000025550 -0.000003267 0.000021617 0.000023908 -0.000002949 -0.000017350 -0.000010028 0.000008446 0.000018913 0.000009880 -0.000003191 -0.000005972 -0.000001876 0.000002321 -0.000002051 0.000010868 0.000001017 -0.000003201 -0.000009709 -0.000010259 0.000010681 0.000011330 0.000000830 0.000005937 0.000003299 0.000003208 0.000001787 -0.000007941 -0.000002607 0.000001788 0.000008757 -0.000001916 0.000009361 0.000000323 0.000002209 -0.000010740 0.000001637 0.000002902 -0.000011448 -0.000001768 0.000007913 -0.000008312 -0.000005592 -0.000004480 0.000002980 0.000001158 -0.000001815 0.000014071 -0.000001703 -0.000002329 0.000010020 -0.000002090 0.000002371 -0.000002177 -0.000005480 0.000003031 -0.000003037 0.000002316 0.000001620 -0.000007499 0.000004493 0.000003609 -0.000005893 -0.000005447 0.000002259 -0.000000370 -0.000001013 0.000000846 0.000007617 -0.000005673 -0.000000600 0.000002242 -0.000008824 -0.000001412 0.000006075 -0.000009953 -0.000002463 0.000009284 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3902,-.0367,1.9155;-3.5086,-.7851,-.2328;3.2549,1.2732,.7788;1.471,.679,.2392;1.3619,-.4744,-.8809;.5655,1.7438,-.5618;-1.0648,-.8769,1.1167;-2.1014,.0889,.5633;1.995,-1.786,-.7213;.5322,3.1809,-.2755;-2.679,-1.6335,-1.6467;1.3442,-2.7163,-1.7177;-.3677,3.5097,.8966;-1.896,-.7168,-2.5785;-1.4811,-1.4884,1.9191;-.6728,-1.5421,.3501;-1.66,.7763,-.1546;-2.5477,.6798,1.3649;3.0641,-1.666,-.9068;1.8481,-2.1316,.3049;1.555,3.5277,-.1152;.1567,3.6142,-1.2017;-2.0424,-2.4293,-1.2553;-3.5056,-2.1124,-2.177;.2772,-2.823,-1.5109;1.4725,-2.3448,-2.737;1.8133,-3.7013,-1.6467;.0275,3.1105,1.8325;-.4337,4.5976,.989;-1.3731,3.1132,.7408;-1.0517,-.2475,-2.071;-1.4931,-1.3035,-3.4103;-2.5343,.0694,-2.9903; Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C8H19O2PS3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3902,-.0367,1.9155;-3.5086,-.7851,-.2328;3.2549,1.2732,.7788;1.471,.679,.2392;1.3619,-.4744,-.8809;.5655,1.7438,-.5618;-1.0648,-.8769,1.1167;-2.1014,.0889,.5633;1.995,-1.786,-.7213;.5322,3.1809,-.2755;-2.679,-1.6335,-1.6467;1.3442,-2.7163,-1.7177;-.3677,3.5097,.8966;-1.896,-.7168,-2.5785;-1.4811,-1.4884,1.9191;-.6728,-1.5421,.3501;-1.66,.7763,-.1546;-2.5477,.6798,1.3649;3.0641,-1.666,-.9068;1.8481,-2.1316,.3049;1.555,3.5277,-.1152;.1567,3.6142,-1.2017;-2.0424,-2.4293,-1.2553;-3.5056,-2.1124,-2.177;.2772,-2.823,-1.5109;1.4725,-2.3448,-2.737;1.8133,-3.7013,-1.6467;.0275,3.1105,1.8325;-.4337,4.5976,.989;-1.3731,3.1132,.7408;-1.0517,-.2475,-2.071;-1.4931,-1.3035,-3.4103;-2.5343,.0694,-2.9903; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Disulfoton CONF1025 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 32 32 31 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 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 0 1 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 13.6000000 12.9400000 5.6000000 5.6000000 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 468 A 454 A 454 712 468 73 73 1561.1800763838 33 33 33 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 -0.0417115877 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.513986 0.000000 3.348806 7.141738 0.000000 2.119059 5.211775 1.956136 0.000000 2.992640 4.923287 3.064589 1.611455 0.000000 3.055798 4.806422 3.041585 1.610991 2.378352 0.000000 1.860384 2.793204 4.837032 3.101804 3.168868 3.513338 0.000000 2.837684 1.837872 5.489890 3.635287 3.794446 3.334199 1.521099 0.000000 3.548049 5.615202 3.632681 2.696956 1.465160 3.811670 3.683405 4.684701 0.000000 3.895330 5.662033 3.487637 2.721325 3.796809 1.465660 4.577619 4.147272 5.196984 0.000000 4.965746 1.845828 7.038610 5.111379 4.273040 4.807270 3.288513 2.860783 4.767140 5.947260 0.000000 4.614215 5.429948 5.079297 3.920928 2.393077 4.672825 4.149796 4.994443 1.510562 6.125022 4.166929 0.000000 3.766884 5.439298 4.258937 3.438839 4.692950 2.473026 4.447122 3.849517 6.020345 1.513850 6.185685 6.966209 0.000000 5.087754 2.847285 6.462421 4.606980 3.681689 4.022547 3.790924 3.249905 4.442121 5.137297 1.523670 3.903570 5.681126 0.000000 2.368417 3.039095 5.599711 4.029241 4.117203 4.559683 1.091339 2.170469 4.375390 5.538252 3.764351 4.766198 5.221734 4.582076 0.000000 2.418021 2.992406 4.851468 3.088958 2.606887 3.627998 1.088030 2.178642 2.885312 4.914285 2.831954 3.118204 5.090432 3.279309 1.765748 0.000000 3.024832 2.420987 5.027329 3.157141 3.350162 2.460633 2.168783 1.087515 4.499499 3.256159 3.011875 4.864802 3.201072 2.856556 3.075875 2.569827 0.000000 3.073670 2.371086 5.862184 4.173348 4.654129 3.812623 2.164219 1.091299 5.573933 4.293273 3.799774 6.015217 3.602794 4.233854 2.479049 3.079225 1.762486 0.000000 4.215399 6.665584 3.393556 3.057778 2.077913 4.241277 4.665264 5.650023 1.091619 5.504590 5.790561 2.172255 6.466548 5.319556 5.354987 3.944564 5.370908 6.492661 0.000000 3.017974 5.549456 3.714339 2.836550 2.094979 4.173139 3.273857 4.538279 1.092794 5.503713 4.954883 2.164921 6.089649 4.932937 3.755385 2.589329 4.579665 5.324484 1.778672 0.000000 4.264449 6.652384 2.961653 2.871900 4.079257 2.088278 5.270857 5.065105 5.366271 1.091864 6.849114 6.449833 2.172717 5.999470 6.206296 5.557253 4.231836 5.208979 5.466086 5.682450 0.000000 4.806286 5.807445 4.359021 3.524035 4.274558 2.018635 5.199733 4.543319 5.724729 1.089280 5.981410 6.461543 2.165310 4.986660 6.201476 5.448271 3.528532 4.744658 6.034869 6.176146 1.772945 0.000000 4.657959 2.428753 6.775504 4.923334 3.943555 4.969636 2.998738 3.106815 4.123090 6.250035 1.091617 3.430058 6.535088 2.169038 3.358168 2.289180 3.410785 4.097275 5.174951 4.202260 7.051792 6.431397 0.000000 6.019536 2.354068 8.118090 6.196508 5.296825 5.835541 4.281690 3.785063 5.699371 6.923766 1.092703 4.908828 7.134542 2.167870 4.611496 3.838790 3.980037 4.610786 6.706232 5.901074 7.853176 6.867145 1.758108 0.000000 4.417794 4.485446 5.557702 4.092929 2.662637 4.673320 3.534530 4.294121 2.156307 6.134966 3.189406 1.092065 6.805517 3.209151 4.078961 2.450881 4.306616 5.340423 3.077361 2.498592 6.626659 6.445745 2.366642 3.906232 0.000000 5.305144 5.789205 5.350428 4.242742 2.637357 4.719193 4.841873 5.439432 2.155959 6.121730 4.350783 1.092434 7.131880 3.744634 5.579999 3.844093 5.120720 6.491182 2.518616 3.072423 6.431700 6.292662 3.815368 5.014922 1.777825 0.000000 5.305118 6.231060 5.719008 4.781323 3.347145 5.690665 4.888481 5.880030 2.134886 7.133436 4.945305 1.093321 7.951328 4.851223 5.335263 3.851020 5.859908 6.876189 2.500920 2.504818 7.394006 7.513922 4.078910 5.576450 1.774643 1.773448 0.000000 3.169094 5.651992 3.860320 3.245698 4.689859 2.808901 4.195822 3.908100 5.862531 2.168793 6.475741 6.949070 1.091575 6.148586 4.840808 4.933024 3.499300 3.571887 6.288016 5.755666 2.510181 3.078459 6.671502 7.472481 6.815241 7.261436 7.854618 0.000000 4.797306 6.318330 4.970087 4.421071 5.696172 3.398190 5.512294 4.826090 7.040972 2.130583 7.128480 7.998828 1.093861 6.565733 6.245172 6.177533 4.173096 4.467617 7.420327 7.138438 2.513786 2.472859 7.550047 8.030260 7.862647 8.106411 8.992715 1.770822 0.000000 3.796198 4.550252 4.980497 3.777023 4.793873 2.707415 4.019654 3.115828 6.122475 2.160498 5.471431 6.885590 1.091968 5.095098 4.751328 4.723883 2.519026 2.773211 6.726329 6.170430 3.078714 2.522792 5.928926 6.353598 6.559921 7.069796 7.892478 1.775842 1.774147 0.000000 4.244477 3.115149 5.383305 3.543889 2.700621 2.976291 3.249289 2.855581 3.670301 4.181630 2.179243 3.458336 4.836391 1.091200 4.200581 2.771507 2.256197 3.860471 4.506292 4.195644 4.987216 4.138648 2.531233 3.083988 2.951767 3.348680 4.507438 5.260993 5.763751 4.393593 0.000000 5.789252 3.798307 6.835964 5.102406 3.903362 4.651658 4.567175 4.254158 4.430575 5.834219 2.150690 3.593148 6.556099 1.094746 5.332556 3.856177 3.866832 5.277130 5.212105 5.064739 6.594651 5.637680 2.492549 2.495109 3.008355 3.214355 4.448763 7.020151 7.436380 6.062438 1.761734 0.000000 5.712296 3.046745 7.012056 5.181033 4.463813 4.278999 4.463434 3.579834 5.394933 5.143377 2.173949 4.941876 5.624697 1.093201 5.257128 4.149694 3.050362 4.397759 6.220421 5.908276 6.078527 4.796439 3.081463 2.522916 4.296393 4.684730 5.909722 6.250609 6.383728 4.953150 1.773016 1.773550 0.000000 C8H19O2PS3 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 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7413,-.3604,1.8275;3.4863,-1.0669,.4117;-3.4743,.4994,.0938;-1.5433,.2203,-.046;-.6336,1.45,-.5529;-1.0414,-.8075,-1.1805;1.089,-.1868,1.5434;1.6821,-1.2908,.6812;-.6226,2.7495,.1237;-1.7379,-2.046,-1.5399;3.5358,.5146,-.5388;.6153,3.4803,-.3404;-1.4289,-3.1749,-.5797;2.7003,.5269,-1.813;1.5084,-.2021,2.5509;1.2579,.8008,1.1193;1.1848,-1.3508,-.2841;1.5838,-2.2607,1.1717;-1.5389,3.2763,-.1493;-.6121,2.5898,1.2047;-2.8085,-1.8395,-1.5966;-1.3692,-2.2614,-2.542;3.2496,1.3332,.1243;4.5966,.6407,-.7685;1.5182,2.9368,-.054;.6071,3.6076,-1.4253;.6419,4.4696,.1241;-1.8323,-2.9794,.4155;-1.8886,-4.0911,-.9617;-.3519,-3.3352,-.4984;1.6348,.4253,-1.6007;2.8415,1.4814,-2.3302;2.9976,-.278,-2.4903; 0.5416917 0.3124864 0.2561765 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= 454 RedAO= T EigKep= 1.49D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 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= 461 461 461 461 461 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2003.02949249443 -2003.02949249 1 1.998673566167e+03 -7.862730112435e+03 2.299880678538e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415130410 LenY= 1414910918 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. PT233.600S 2024-09-19T11:48:48.000 -88.86162 -88.83664 -88.81606 -77.19603 -19.16390 -19.16267 -10.23225 -10.23131 -10.20878 -10.19621 -10.19149 -10.16022 -10.15888 -10.15545 -7.94822 -7.92263 -7.90392 -6.67810 -5.91188 -5.90818 -5.90234 -5.88652 -5.88289 -5.87652 -5.86829 -5.86074 -5.86037 -4.84013 -4.83992 -4.83825 -1.08555 -1.04175 -0.82730 -0.79850 -0.77897 -0.75785 -0.74514 -0.72082 -0.66941 -0.65734 -0.62572 -0.62012 -0.56874 -0.56366 -0.52225 -0.50509 -0.48636 -0.47566 -0.46320 -0.45548 -0.44397 -0.42651 -0.42196 -0.41628 -0.40911 -0.39816 -0.39079 -0.38627 -0.38251 -0.37610 -0.37370 -0.36391 -0.35805 -0.34678 -0.33767 -0.33049 -0.31873 -0.30624 -0.30227 -0.27315 -0.25538 -0.24911 -0.22605 -0.01831 -0.00684 0.00651 0.01049 0.01453 0.01699 0.02243 0.02582 0.02845 0.03223 0.03580 0.04094 0.04282 0.05214 0.05449 0.06135 0.06338 0.06645 0.07146 0.07470 0.07514 0.07941 0.08615 0.08930 0.09216 0.09620 0.09711 0.10121 0.10604 0.10765 0.11022 0.11176 0.11661 0.11858 0.12266 0.12607 0.13365 0.13420 0.13744 0.13784 0.14639 0.14862 0.15135 0.15261 0.15859 0.16174 0.16881 0.17480 0.17757 0.18143 0.18345 0.18381 0.18878 0.19373 0.20270 0.20331 0.20706 0.20960 0.21564 0.22150 0.22560 0.22964 0.23293 0.23644 0.24188 0.24498 0.25081 0.25278 0.25887 0.26216 0.26934 0.27211 0.27783 0.28342 0.28746 0.29129 0.30534 0.30721 0.31219 0.31460 0.31947 0.32964 0.33142 0.33882 0.33989 0.34487 0.34850 0.35640 0.35852 0.36198 0.36414 0.37030 0.37817 0.38655 0.38885 0.40165 0.40419 0.40736 0.42189 0.42520 0.42892 0.43827 0.44097 0.45724 0.46494 0.48266 0.49497 0.49865 0.51293 0.52428 0.53323 0.54373 0.55275 0.55374 0.55815 0.56407 0.57652 0.59419 0.60727 0.61164 0.62364 0.62977 0.63481 0.64336 0.65606 0.66654 0.67365 0.67636 0.68083 0.68123 0.68824 0.69920 0.70639 0.70913 0.71286 0.71974 0.72728 0.73199 0.73417 0.74314 0.74769 0.75743 0.76078 0.76375 0.78231 0.79567 0.80433 0.81279 0.83307 0.83875 0.84288 0.85332 0.85635 0.87080 0.87860 0.88108 0.88743 0.89488 0.90569 0.92953 0.93505 0.93784 0.94357 0.95987 0.96836 0.98217 0.98663 1.00471 1.01344 1.03123 1.03638 1.05965 1.06862 1.07771 1.10205 1.10597 1.11706 1.12631 1.13888 1.16140 1.17736 1.19851 1.22363 1.23778 1.25443 1.26264 1.27266 1.28043 1.29798 1.30564 1.35521 1.37254 1.41173 1.42586 1.45641 1.46313 1.46780 1.49043 1.51219 1.52670 1.53782 1.54018 1.54727 1.55990 1.56816 1.57641 1.57912 1.58729 1.60342 1.61314 1.61840 1.62301 1.62779 1.63403 1.64394 1.65585 1.65775 1.65958 1.66558 1.67015 1.67391 1.67980 1.68218 1.70301 1.71106 1.71249 1.72500 1.73984 1.74191 1.74900 1.76370 1.77001 1.78342 1.78802 1.80562 1.80836 1.83132 1.85231 1.85580 1.85906 1.87324 1.87898 1.89499 1.90604 1.93532 1.94122 1.98357 1.98694 1.99581 2.02222 2.03648 2.04100 2.05269 2.07438 2.08529 2.09218 2.10732 2.11441 2.13747 2.14559 2.16115 2.18175 2.19070 2.20624 2.22558 2.26404 2.29321 2.29646 2.32369 2.32835 2.34323 2.35169 2.37231 2.47187 2.47502 2.48565 2.49768 2.50567 2.50885 2.51470 2.52466 2.53134 2.56126 2.57182 2.57565 2.58927 2.59435 2.60303 2.61239 2.61661 2.62263 2.63485 2.64498 2.65555 2.66082 2.66698 2.68130 2.69882 2.73394 2.75111 2.75994 2.78652 2.79914 2.81242 2.82803 2.83871 2.85230 2.86744 2.88281 2.88674 2.89842 2.90610 2.91929 2.92538 2.95973 2.98206 3.01149 3.08950 3.10837 3.14832 3.16591 3.18410 3.26309 3.27790 3.31472 3.33629 3.35782 3.42699 3.74142 3.78076 3.78558 3.81247 3.81605 3.82231 3.82649 3.83059 3.83609 3.84570 3.84779 3.98130 4.00287 4.11262 4.18563 4.23681 4.23856 5.08711 5.10889 5.13261 5.16576 5.44428 5.51522 7.16444 7.92733 7.95319 7.97555 13.92278 13.99955 14.01628 17.34756 17.35821 17.36912 17.37351 17.44832 17.46664 17.48770 17.49550 17.51876 23.84167 23.85119 23.85340 23.87360 23.89163 23.98153 23.99386 24.00129 49.90848 49.91453 163.29329 189.11338 189.12750 189.16991 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 S S S P O O 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 0.372379 -0.013678 -0.163382 -0.482479 -0.020161 -0.037641 -0.681014 -0.233110 -0.237536 -0.149434 -0.244464 -0.530163 -0.577108 -0.674652 0.235608 0.238421 0.228569 0.224872 0.211957 0.214048 0.191224 0.192540 0.205989 0.201718 0.166860 0.168333 0.172650 0.182041 0.170811 0.168280 0.170767 0.163524 0.164231 -0.00000 3.6232 1.0727 -0.7441 3.8512 -141.1911 -102.1014 -118.9560 13.9390 2.1718 4.6988 -20.4416 18.6481 1.7935 13.9390 2.1718 4.6988 34.1285 20.8963 -12.1701 -16.7460 16.0214 -30.1262 6.2949 -7.8458 -9.3350 -10.7495 -3981.3211 -1785.6367 -916.8101 186.5619 -56.0976 50.2771 35.6176 30.6837 15.6345 -959.7732 -790.2032 -462.2567 13.4525 31.3211 21.9446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 ALCAMI 2024-09-19T00:00:00.000 0 Wavefunction Disulfoton CONF1025 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2003.0294925 RMSD=1.660e-09 Dipole=-0.9800975,-0.8476799,-0.7852612 Quadrupole=-16.5162683,15.9022123,0.614056,-7.018677,-3.8671009,2.7308664 PG=C01 [X(C8H19O2P1S3)] 0 0.3901778711 -0.0366748216 1.9155236919 0 -3.5086037682 -0.7850517174 -0.2328485538 0 3.2548728345 1.2732113985 0.7787630012 0 1.4709855281 0.6790034569 0.2391968457 0 1.3619474691 -0.4743753447 -0.8808986698 0 0.565499239 1.7438195804 -0.5617734408 0 -1.0648034729 -0.8769145735 1.1167409104 0 -2.1014214414 0.0889150318 0.5632624718 0 1.9950269778 -1.7860289841 -0.7213066991 0 0.5322162569 3.1808746132 -0.2755486249 0 -2.6789522064 -1.6335151725 -1.6466628119 0 1.3442078698 -2.716306013 -1.7177089798 0 -0.3676648048 3.5097022416 0.8965555219 0 -1.8960136544 -0.7168271553 -2.5784679602 0 -1.481148599 -1.4884065883 1.9190839871 0 -0.6728486119 -1.5421063617 0.3501242342 0 -1.6599839974 0.7762516615 -0.1546447597 0 -2.5476685976 0.6798003179 1.3649182102 0 3.0640532953 -1.6659652657 -0.9067791157 0 1.8480794067 -2.1316003492 0.3049414674 0 1.5550314552 3.5277158236 -0.115181699 0 0.1567019193 3.6141839093 -1.2017038054 0 -2.0424052869 -2.4293184761 -1.2553398417 0 -3.5056309645 -2.1124010704 -2.1770117288 0 0.2772240356 -2.8230122493 -1.5109129915 0 1.4725095093 -2.3447735238 -2.736980198 0 1.8132837742 -3.7013309779 -1.6466861045 0 0.0274852859 3.1105015735 1.832520589 0 -0.4337179926 4.5976451054 0.9890129441 0 -1.3731135931 3.1132240878 0.7407644138 0 -1.0516801223 -0.2474982026 -2.0709763388 0 -1.4930624039 -1.3035414356 -3.4102529878 0 -2.5342783956 0.0693919832 -2.9902516179 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C8H19O2PS3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3902,-.0367,1.9155;-3.5086,-.7851,-.2328;3.2549,1.2732,.7788;1.471,.679,.2392;1.3619,-.4744,-.8809;.5655,1.7438,-.5618;-1.0648,-.8769,1.1167;-2.1014,.0889,.5633;1.995,-1.786,-.7213;.5322,3.1809,-.2755;-2.679,-1.6335,-1.6467;1.3442,-2.7163,-1.7177;-.3677,3.5097,.8966;-1.896,-.7168,-2.5785;-1.4811,-1.4884,1.9191;-.6728,-1.5421,.3501;-1.66,.7763,-.1546;-2.5477,.6798,1.3649;3.0641,-1.666,-.9068;1.8481,-2.1316,.3049;1.555,3.5277,-.1152;.1567,3.6142,-1.2017;-2.0424,-2.4293,-1.2553;-3.5056,-2.1124,-2.177;.2772,-2.823,-1.5109;1.4725,-2.3448,-2.737;1.8133,-3.7013,-1.6467;.0275,3.1105,1.8325;-.4337,4.5976,.989;-1.3731,3.1132,.7408;-1.0517,-.2475,-2.071;-1.4931,-1.3035,-3.4103;-2.5343,.0694,-2.9903; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Disulfoton CONF1025 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 32 32 31 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 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 0 1 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 13.6000000 12.9400000 5.6000000 5.6000000 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 468 A 454 A 454 712 468 73 73 1561.1800763838 33 33 33 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 -0.0417115877 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.513986 0.000000 3.348806 7.141738 0.000000 2.119059 5.211775 1.956136 0.000000 2.992640 4.923287 3.064589 1.611455 0.000000 3.055798 4.806422 3.041585 1.610991 2.378352 0.000000 1.860384 2.793204 4.837032 3.101804 3.168868 3.513338 0.000000 2.837684 1.837872 5.489890 3.635287 3.794446 3.334199 1.521099 0.000000 3.548049 5.615202 3.632681 2.696956 1.465160 3.811670 3.683405 4.684701 0.000000 3.895330 5.662033 3.487637 2.721325 3.796809 1.465660 4.577619 4.147272 5.196984 0.000000 4.965746 1.845828 7.038610 5.111379 4.273040 4.807270 3.288513 2.860783 4.767140 5.947260 0.000000 4.614215 5.429948 5.079297 3.920928 2.393077 4.672825 4.149796 4.994443 1.510562 6.125022 4.166929 0.000000 3.766884 5.439298 4.258937 3.438839 4.692950 2.473026 4.447122 3.849517 6.020345 1.513850 6.185685 6.966209 0.000000 5.087754 2.847285 6.462421 4.606980 3.681689 4.022547 3.790924 3.249905 4.442121 5.137297 1.523670 3.903570 5.681126 0.000000 2.368417 3.039095 5.599711 4.029241 4.117203 4.559683 1.091339 2.170469 4.375390 5.538252 3.764351 4.766198 5.221734 4.582076 0.000000 2.418021 2.992406 4.851468 3.088958 2.606887 3.627998 1.088030 2.178642 2.885312 4.914285 2.831954 3.118204 5.090432 3.279309 1.765748 0.000000 3.024832 2.420987 5.027329 3.157141 3.350162 2.460633 2.168783 1.087515 4.499499 3.256159 3.011875 4.864802 3.201072 2.856556 3.075875 2.569827 0.000000 3.073670 2.371086 5.862184 4.173348 4.654129 3.812623 2.164219 1.091299 5.573933 4.293273 3.799774 6.015217 3.602794 4.233854 2.479049 3.079225 1.762486 0.000000 4.215399 6.665584 3.393556 3.057778 2.077913 4.241277 4.665264 5.650023 1.091619 5.504590 5.790561 2.172255 6.466548 5.319556 5.354987 3.944564 5.370908 6.492661 0.000000 3.017974 5.549456 3.714339 2.836550 2.094979 4.173139 3.273857 4.538279 1.092794 5.503713 4.954883 2.164921 6.089649 4.932937 3.755385 2.589329 4.579665 5.324484 1.778672 0.000000 4.264449 6.652384 2.961653 2.871900 4.079257 2.088278 5.270857 5.065105 5.366271 1.091864 6.849114 6.449833 2.172717 5.999470 6.206296 5.557253 4.231836 5.208979 5.466086 5.682450 0.000000 4.806286 5.807445 4.359021 3.524035 4.274558 2.018635 5.199733 4.543319 5.724729 1.089280 5.981410 6.461543 2.165310 4.986660 6.201476 5.448271 3.528532 4.744658 6.034869 6.176146 1.772945 0.000000 4.657959 2.428753 6.775504 4.923334 3.943555 4.969636 2.998738 3.106815 4.123090 6.250035 1.091617 3.430058 6.535088 2.169038 3.358168 2.289180 3.410785 4.097275 5.174951 4.202260 7.051792 6.431397 0.000000 6.019536 2.354068 8.118090 6.196508 5.296825 5.835541 4.281690 3.785063 5.699371 6.923766 1.092703 4.908828 7.134542 2.167870 4.611496 3.838790 3.980037 4.610786 6.706232 5.901074 7.853176 6.867145 1.758108 0.000000 4.417794 4.485446 5.557702 4.092929 2.662637 4.673320 3.534530 4.294121 2.156307 6.134966 3.189406 1.092065 6.805517 3.209151 4.078961 2.450881 4.306616 5.340423 3.077361 2.498592 6.626659 6.445745 2.366642 3.906232 0.000000 5.305144 5.789205 5.350428 4.242742 2.637357 4.719193 4.841873 5.439432 2.155959 6.121730 4.350783 1.092434 7.131880 3.744634 5.579999 3.844093 5.120720 6.491182 2.518616 3.072423 6.431700 6.292662 3.815368 5.014922 1.777825 0.000000 5.305118 6.231060 5.719008 4.781323 3.347145 5.690665 4.888481 5.880030 2.134886 7.133436 4.945305 1.093321 7.951328 4.851223 5.335263 3.851020 5.859908 6.876189 2.500920 2.504818 7.394006 7.513922 4.078910 5.576450 1.774643 1.773448 0.000000 3.169094 5.651992 3.860320 3.245698 4.689859 2.808901 4.195822 3.908100 5.862531 2.168793 6.475741 6.949070 1.091575 6.148586 4.840808 4.933024 3.499300 3.571887 6.288016 5.755666 2.510181 3.078459 6.671502 7.472481 6.815241 7.261436 7.854618 0.000000 4.797306 6.318330 4.970087 4.421071 5.696172 3.398190 5.512294 4.826090 7.040972 2.130583 7.128480 7.998828 1.093861 6.565733 6.245172 6.177533 4.173096 4.467617 7.420327 7.138438 2.513786 2.472859 7.550047 8.030260 7.862647 8.106411 8.992715 1.770822 0.000000 3.796198 4.550252 4.980497 3.777023 4.793873 2.707415 4.019654 3.115828 6.122475 2.160498 5.471431 6.885590 1.091968 5.095098 4.751328 4.723883 2.519026 2.773211 6.726329 6.170430 3.078714 2.522792 5.928926 6.353598 6.559921 7.069796 7.892478 1.775842 1.774147 0.000000 4.244477 3.115149 5.383305 3.543889 2.700621 2.976291 3.249289 2.855581 3.670301 4.181630 2.179243 3.458336 4.836391 1.091200 4.200581 2.771507 2.256197 3.860471 4.506292 4.195644 4.987216 4.138648 2.531233 3.083988 2.951767 3.348680 4.507438 5.260993 5.763751 4.393593 0.000000 5.789252 3.798307 6.835964 5.102406 3.903362 4.651658 4.567175 4.254158 4.430575 5.834219 2.150690 3.593148 6.556099 1.094746 5.332556 3.856177 3.866832 5.277130 5.212105 5.064739 6.594651 5.637680 2.492549 2.495109 3.008355 3.214355 4.448763 7.020151 7.436380 6.062438 1.761734 0.000000 5.712296 3.046745 7.012056 5.181033 4.463813 4.278999 4.463434 3.579834 5.394933 5.143377 2.173949 4.941876 5.624697 1.093201 5.257128 4.149694 3.050362 4.397759 6.220421 5.908276 6.078527 4.796439 3.081463 2.522916 4.296393 4.684730 5.909722 6.250609 6.383728 4.953150 1.773016 1.773550 0.000000 C8H19O2PS3 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 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7413,-.3604,1.8275;3.4863,-1.0669,.4117;-3.4743,.4994,.0938;-1.5433,.2203,-.046;-.6336,1.45,-.5529;-1.0414,-.8075,-1.1805;1.089,-.1868,1.5434;1.6821,-1.2908,.6812;-.6226,2.7495,.1237;-1.7379,-2.046,-1.5399;3.5358,.5146,-.5388;.6153,3.4803,-.3404;-1.4289,-3.1749,-.5797;2.7003,.5269,-1.813;1.5084,-.2021,2.5509;1.2579,.8008,1.1193;1.1848,-1.3508,-.2841;1.5838,-2.2607,1.1717;-1.5389,3.2763,-.1493;-.6121,2.5898,1.2047;-2.8085,-1.8395,-1.5966;-1.3692,-2.2614,-2.542;3.2496,1.3332,.1243;4.5966,.6407,-.7685;1.5182,2.9368,-.054;.6071,3.6076,-1.4253;.6419,4.4696,.1241;-1.8323,-2.9794,.4155;-1.8886,-4.0911,-.9617;-.3519,-3.3352,-.4984;1.6348,.4253,-1.6007;2.8415,1.4814,-2.3302;2.9976,-.278,-2.4903; 0.5416917 0.3124864 0.2561765 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= 454 RedAO= T EigKep= 1.49D-05 NBF= 454 NBsUse= 454 1.00D-06 EigRej= -1.00D+00 NBFU= 454 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= 461 461 461 461 461 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2003.02949249443 -2003.02949249 1 1.998673566167e+03 -7.862730112435e+03 2.299880678538e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415130410 LenY= 1414910918 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 4.9824 248.85 0.0026 0.000 72 74 0.26941 73 74 0.62618 73 75 -0.15142 -2002.84639358 2 Singlet-A 5.1878 238.99 0.0371 0.000 72 74 0.21375 73 75 0.60468 73 77 0.19198 73 79 -0.12215 3 Singlet-A 5.2749 235.05 0.0009 0.000 71 74 0.17021 72 74 0.57544 73 74 -0.30408 73 75 -0.12487 4 Singlet-A 5.4446 227.72 0.0077 0.000 71 74 0.40286 72 75 -0.13674 73 75 -0.11504 73 76 0.30496 73 77 0.31100 73 78 -0.18090 73 79 -0.15640 73 82 0.12011 5 Singlet-A 5.4880 225.92 0.0210 0.000 71 74 0.53138 72 74 -0.13367 73 75 0.16181 73 76 -0.23719 73 77 -0.19597 73 78 0.16588 73 82 -0.10484 6 Singlet-A 5.6062 221.15 0.0426 0.000 70 74 0.22603 72 75 0.55790 73 76 0.24103 73 77 -0.10495 73 78 -0.12008 73 80 0.10194 7 Singlet-A 5.7710 214.84 0.0117 0.000 70 74 0.16928 71 75 0.13845 72 75 0.20554 73 75 -0.19611 73 76 -0.35548 73 77 0.40220 73 78 0.17514 73 79 -0.12360 73 80 -0.13301 8 Singlet-A 5.8240 212.89 0.0093 0.000 70 74 0.11591 71 75 0.23869 71 77 -0.11322 71 78 -0.10296 72 76 0.14796 72 77 0.13303 72 78 0.13444 73 76 0.31452 73 78 0.43940 9 Singlet-A 5.8977 210.22 0.0262 0.000 70 74 0.29536 71 75 0.30548 72 75 -0.18699 73 76 -0.10329 73 78 -0.29949 73 79 0.31543 73 82 0.12000 10 Singlet-A 5.9430 208.62 0.0020 0.000 70 74 0.50338 71 75 -0.15174 72 75 -0.20938 73 77 -0.18436 73 79 -0.28075 73 80 -0.10781 PT9021.700S 2024-09-19T12:07:44.000 -88.86162 -88.83664 -88.81606 -77.19603 -19.16390 -19.16267 -10.23225 -10.23131 -10.20878 -10.19621 -10.19149 -10.16022 -10.15888 -10.15545 -7.94822 -7.92263 -7.90392 -6.67810 -5.91188 -5.90818 -5.90234 -5.88652 -5.88289 -5.87652 -5.86829 -5.86074 -5.86037 -4.84013 -4.83992 -4.83825 -1.08555 -1.04175 -0.82730 -0.79850 -0.77897 -0.75785 -0.74514 -0.72082 -0.66941 -0.65734 -0.62572 -0.62012 -0.56874 -0.56366 -0.52225 -0.50509 -0.48636 -0.47566 -0.46320 -0.45548 -0.44397 -0.42651 -0.42196 -0.41628 -0.40911 -0.39816 -0.39079 -0.38627 -0.38251 -0.37610 -0.37370 -0.36391 -0.35805 -0.34678 -0.33767 -0.33049 -0.31873 -0.30624 -0.30227 -0.27315 -0.25538 -0.24911 -0.22605 -0.01831 -0.00684 0.00651 0.01049 0.01453 0.01699 0.02243 0.02582 0.02845 0.03223 0.03580 0.04094 0.04282 0.05214 0.05449 0.06135 0.06338 0.06645 0.07146 0.07470 0.07514 0.07941 0.08615 0.08930 0.09216 0.09620 0.09711 0.10121 0.10604 0.10765 0.11022 0.11176 0.11661 0.11858 0.12266 0.12607 0.13365 0.13420 0.13744 0.13784 0.14639 0.14862 0.15135 0.15261 0.15859 0.16174 0.16881 0.17480 0.17757 0.18143 0.18345 0.18381 0.18878 0.19373 0.20270 0.20331 0.20706 0.20960 0.21564 0.22150 0.22560 0.22964 0.23293 0.23644 0.24188 0.24498 0.25081 0.25278 0.25887 0.26216 0.26934 0.27211 0.27783 0.28342 0.28746 0.29129 0.30534 0.30721 0.31219 0.31460 0.31947 0.32964 0.33142 0.33882 0.33989 0.34487 0.34850 0.35640 0.35852 0.36198 0.36414 0.37030 0.37817 0.38655 0.38885 0.40165 0.40419 0.40736 0.42189 0.42520 0.42892 0.43827 0.44097 0.45724 0.46494 0.48266 0.49497 0.49865 0.51293 0.52428 0.53323 0.54373 0.55275 0.55374 0.55815 0.56407 0.57652 0.59419 0.60727 0.61164 0.62364 0.62977 0.63481 0.64336 0.65606 0.66654 0.67365 0.67636 0.68083 0.68123 0.68824 0.69920 0.70639 0.70913 0.71286 0.71974 0.72728 0.73199 0.73417 0.74314 0.74769 0.75743 0.76078 0.76375 0.78231 0.79567 0.80433 0.81279 0.83307 0.83875 0.84288 0.85332 0.85635 0.87080 0.87860 0.88108 0.88743 0.89488 0.90569 0.92953 0.93505 0.93784 0.94357 0.95987 0.96836 0.98217 0.98663 1.00471 1.01344 1.03123 1.03638 1.05965 1.06862 1.07771 1.10205 1.10597 1.11706 1.12631 1.13888 1.16140 1.17736 1.19851 1.22363 1.23778 1.25443 1.26264 1.27266 1.28043 1.29798 1.30564 1.35521 1.37254 1.41173 1.42586 1.45641 1.46313 1.46780 1.49043 1.51219 1.52670 1.53782 1.54018 1.54727 1.55990 1.56816 1.57641 1.57912 1.58729 1.60342 1.61314 1.61840 1.62301 1.62779 1.63403 1.64394 1.65585 1.65775 1.65958 1.66558 1.67015 1.67391 1.67980 1.68218 1.70301 1.71106 1.71249 1.72500 1.73984 1.74191 1.74900 1.76370 1.77001 1.78342 1.78802 1.80562 1.80836 1.83132 1.85231 1.85580 1.85906 1.87324 1.87898 1.89499 1.90604 1.93532 1.94122 1.98357 1.98694 1.99581 2.02222 2.03648 2.04100 2.05269 2.07438 2.08529 2.09218 2.10732 2.11441 2.13747 2.14559 2.16115 2.18175 2.19070 2.20624 2.22558 2.26404 2.29321 2.29646 2.32369 2.32835 2.34323 2.35169 2.37231 2.47187 2.47502 2.48565 2.49768 2.50567 2.50885 2.51470 2.52466 2.53134 2.56126 2.57182 2.57565 2.58927 2.59435 2.60303 2.61239 2.61661 2.62263 2.63485 2.64498 2.65555 2.66082 2.66698 2.68130 2.69882 2.73394 2.75111 2.75994 2.78652 2.79914 2.81242 2.82803 2.83871 2.85230 2.86744 2.88281 2.88674 2.89842 2.90610 2.91929 2.92538 2.95973 2.98206 3.01149 3.08950 3.10837 3.14832 3.16591 3.18410 3.26309 3.27790 3.31472 3.33629 3.35782 3.42699 3.74142 3.78076 3.78558 3.81247 3.81605 3.82231 3.82649 3.83059 3.83609 3.84570 3.84779 3.98130 4.00287 4.11262 4.18563 4.23681 4.23856 5.08711 5.10889 5.13261 5.16576 5.44428 5.51522 7.16444 7.92733 7.95319 7.97555 13.92278 13.99955 14.01628 17.34756 17.35821 17.36912 17.37351 17.44832 17.46664 17.48770 17.49550 17.51876 23.84167 23.85119 23.85340 23.87360 23.89163 23.98153 23.99386 24.00129 49.90848 49.91453 163.29329 189.11338 189.12750 189.16991 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 S S S P O O 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 0.372379 -0.013678 -0.163382 -0.482479 -0.020161 -0.037641 -0.681014 -0.233110 -0.237536 -0.149434 -0.244464 -0.530163 -0.577108 -0.674652 0.235608 0.238421 0.228569 0.224872 0.211957 0.214048 0.191224 0.192540 0.205989 0.201718 0.166860 0.168333 0.172650 0.182041 0.170811 0.168280 0.170767 0.163524 0.164231 -0.00000 3.6232 1.0727 -0.7441 3.8512 -141.1911 -102.1014 -118.9560 13.9390 2.1718 4.6988 -20.4416 18.6481 1.7935 13.9390 2.1718 4.6988 34.1285 20.8963 -12.1701 -16.7460 16.0214 -30.1262 6.2949 -7.8458 -9.3350 -10.7495 -3981.3211 -1785.6367 -916.8101 186.5619 -56.0976 50.2771 35.6176 30.6837 15.6345 -959.7732 -790.2032 -462.2567 13.4525 31.3211 21.9446 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 ALCAMI 2024-09-19T00:00:00.000 0 Electronic spectrum Disulfoton CONF1025 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2003.0294925 RMSD=1.647e-09 PG=C01 [X(C8H19O2P1S3)] 0 0.3901778711 -0.0366748216 1.9155236919 0 -3.5086037682 -0.7850517174 -0.2328485538 0 3.2548728345 1.2732113985 0.7787630012 0 1.4709855281 0.6790034569 0.2391968457 0 1.3619474691 -0.4743753447 -0.8808986698 0 0.565499239 1.7438195804 -0.5617734408 0 -1.0648034729 -0.8769145735 1.1167409104 0 -2.1014214414 0.0889150318 0.5632624718 0 1.9950269778 -1.7860289841 -0.7213066991 0 0.5322162569 3.1808746132 -0.2755486249 0 -2.6789522064 -1.6335151725 -1.6466628119 0 1.3442078698 -2.716306013 -1.7177089798 0 -0.3676648048 3.5097022416 0.8965555219 0 -1.8960136544 -0.7168271553 -2.5784679602 0 -1.481148599 -1.4884065883 1.9190839871 0 -0.6728486119 -1.5421063617 0.3501242342 0 -1.6599839974 0.7762516615 -0.1546447597 0 -2.5476685976 0.6798003179 1.3649182102 0 3.0640532953 -1.6659652657 -0.9067791157 0 1.8480794067 -2.1316003492 0.3049414674 0 1.5550314552 3.5277158236 -0.115181699 0 0.1567019193 3.6141839093 -1.2017038054 0 -2.0424052869 -2.4293184761 -1.2553398417 0 -3.5056309645 -2.1124010704 -2.1770117288 0 0.2772240356 -2.8230122493 -1.5109129915 0 1.4725095093 -2.3447735238 -2.736980198 0 1.8132837742 -3.7013309779 -1.6466861045 0 0.0274852859 3.1105015735 1.832520589 0 -0.4337179926 4.5976451054 0.9890129441 0 -1.3731135931 3.1132240878 0.7407644138 0 -1.0516801223 -0.2474982026 -2.0709763388 0 -1.4930624039 -1.3035414356 -3.4102529878 0 -2.5342783956 0.0693919832 -2.9902516179 Gaussian 16 19-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C8H19O2PS3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3902,-.0367,1.9155;-3.5086,-.7851,-.2328;3.2549,1.2732,.7788;1.471,.679,.2392;1.3619,-.4744,-.8809;.5655,1.7438,-.5618;-1.0648,-.8769,1.1167;-2.1014,.0889,.5633;1.995,-1.786,-.7213;.5322,3.1809,-.2755;-2.679,-1.6335,-1.6467;1.3442,-2.7163,-1.7177;-.3677,3.5097,.8966;-1.896,-.7168,-2.5785;-1.4811,-1.4884,1.9191;-.6728,-1.5421,.3501;-1.66,.7763,-.1546;-2.5477,.6798,1.3649;3.0641,-1.666,-.9068;1.8481,-2.1316,.3049;1.555,3.5277,-.1152;.1567,3.6142,-1.2017;-2.0424,-2.4293,-1.2553;-3.5056,-2.1124,-2.177;.2772,-2.823,-1.5109;1.4725,-2.3448,-2.737;1.8133,-3.7013,-1.6467;.0275,3.1105,1.8325;-.4337,4.5976,.989;-1.3731,3.1132,.7408;-1.0517,-.2475,-2.071;-1.4931,-1.3035,-3.4103;-2.5343,.0694,-2.9903; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Disulfoton CONF1025 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 32 32 31 16 16 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 31.9720718 30.9737634 15.9949146 15.9949146 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 0 1 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 13.6000000 12.9400000 5.6000000 5.6000000 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 833 A 749 A 749 1077 833 73 73 1561.1800763838 33 33 33 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 -0.0417115877 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.513986 0.000000 3.348806 7.141738 0.000000 2.119059 5.211775 1.956136 0.000000 2.992640 4.923287 3.064589 1.611455 0.000000 3.055798 4.806422 3.041585 1.610991 2.378352 0.000000 1.860384 2.793204 4.837032 3.101804 3.168868 3.513338 0.000000 2.837684 1.837872 5.489890 3.635287 3.794446 3.334199 1.521099 0.000000 3.548049 5.615202 3.632681 2.696956 1.465160 3.811670 3.683405 4.684701 0.000000 3.895330 5.662033 3.487637 2.721325 3.796809 1.465660 4.577619 4.147272 5.196984 0.000000 4.965746 1.845828 7.038610 5.111379 4.273040 4.807270 3.288513 2.860783 4.767140 5.947260 0.000000 4.614215 5.429948 5.079297 3.920928 2.393077 4.672825 4.149796 4.994443 1.510562 6.125022 4.166929 0.000000 3.766884 5.439298 4.258937 3.438839 4.692950 2.473026 4.447122 3.849517 6.020345 1.513850 6.185685 6.966209 0.000000 5.087754 2.847285 6.462421 4.606980 3.681689 4.022547 3.790924 3.249905 4.442121 5.137297 1.523670 3.903570 5.681126 0.000000 2.368417 3.039095 5.599711 4.029241 4.117203 4.559683 1.091339 2.170469 4.375390 5.538252 3.764351 4.766198 5.221734 4.582076 0.000000 2.418021 2.992406 4.851468 3.088958 2.606887 3.627998 1.088030 2.178642 2.885312 4.914285 2.831954 3.118204 5.090432 3.279309 1.765748 0.000000 3.024832 2.420987 5.027329 3.157141 3.350162 2.460633 2.168783 1.087515 4.499499 3.256159 3.011875 4.864802 3.201072 2.856556 3.075875 2.569827 0.000000 3.073670 2.371086 5.862184 4.173348 4.654129 3.812623 2.164219 1.091299 5.573933 4.293273 3.799774 6.015217 3.602794 4.233854 2.479049 3.079225 1.762486 0.000000 4.215399 6.665584 3.393556 3.057778 2.077913 4.241277 4.665264 5.650023 1.091619 5.504590 5.790561 2.172255 6.466548 5.319556 5.354987 3.944564 5.370908 6.492661 0.000000 3.017974 5.549456 3.714339 2.836550 2.094979 4.173139 3.273857 4.538279 1.092794 5.503713 4.954883 2.164921 6.089649 4.932937 3.755385 2.589329 4.579665 5.324484 1.778672 0.000000 4.264449 6.652384 2.961653 2.871900 4.079257 2.088278 5.270857 5.065105 5.366271 1.091864 6.849114 6.449833 2.172717 5.999470 6.206296 5.557253 4.231836 5.208979 5.466086 5.682450 0.000000 4.806286 5.807445 4.359021 3.524035 4.274558 2.018635 5.199733 4.543319 5.724729 1.089280 5.981410 6.461543 2.165310 4.986660 6.201476 5.448271 3.528532 4.744658 6.034869 6.176146 1.772945 0.000000 4.657959 2.428753 6.775504 4.923334 3.943555 4.969636 2.998738 3.106815 4.123090 6.250035 1.091617 3.430058 6.535088 2.169038 3.358168 2.289180 3.410785 4.097275 5.174951 4.202260 7.051792 6.431397 0.000000 6.019536 2.354068 8.118090 6.196508 5.296825 5.835541 4.281690 3.785063 5.699371 6.923766 1.092703 4.908828 7.134542 2.167870 4.611496 3.838790 3.980037 4.610786 6.706232 5.901074 7.853176 6.867145 1.758108 0.000000 4.417794 4.485446 5.557702 4.092929 2.662637 4.673320 3.534530 4.294121 2.156307 6.134966 3.189406 1.092065 6.805517 3.209151 4.078961 2.450881 4.306616 5.340423 3.077361 2.498592 6.626659 6.445745 2.366642 3.906232 0.000000 5.305144 5.789205 5.350428 4.242742 2.637357 4.719193 4.841873 5.439432 2.155959 6.121730 4.350783 1.092434 7.131880 3.744634 5.579999 3.844093 5.120720 6.491182 2.518616 3.072423 6.431700 6.292662 3.815368 5.014922 1.777825 0.000000 5.305118 6.231060 5.719008 4.781323 3.347145 5.690665 4.888481 5.880030 2.134886 7.133436 4.945305 1.093321 7.951328 4.851223 5.335263 3.851020 5.859908 6.876189 2.500920 2.504818 7.394006 7.513922 4.078910 5.576450 1.774643 1.773448 0.000000 3.169094 5.651992 3.860320 3.245698 4.689859 2.808901 4.195822 3.908100 5.862531 2.168793 6.475741 6.949070 1.091575 6.148586 4.840808 4.933024 3.499300 3.571887 6.288016 5.755666 2.510181 3.078459 6.671502 7.472481 6.815241 7.261436 7.854618 0.000000 4.797306 6.318330 4.970087 4.421071 5.696172 3.398190 5.512294 4.826090 7.040972 2.130583 7.128480 7.998828 1.093861 6.565733 6.245172 6.177533 4.173096 4.467617 7.420327 7.138438 2.513786 2.472859 7.550047 8.030260 7.862647 8.106411 8.992715 1.770822 0.000000 3.796198 4.550252 4.980497 3.777023 4.793873 2.707415 4.019654 3.115828 6.122475 2.160498 5.471431 6.885590 1.091968 5.095098 4.751328 4.723883 2.519026 2.773211 6.726329 6.170430 3.078714 2.522792 5.928926 6.353598 6.559921 7.069796 7.892478 1.775842 1.774147 0.000000 4.244477 3.115149 5.383305 3.543889 2.700621 2.976291 3.249289 2.855581 3.670301 4.181630 2.179243 3.458336 4.836391 1.091200 4.200581 2.771507 2.256197 3.860471 4.506292 4.195644 4.987216 4.138648 2.531233 3.083988 2.951767 3.348680 4.507438 5.260993 5.763751 4.393593 0.000000 5.789252 3.798307 6.835964 5.102406 3.903362 4.651658 4.567175 4.254158 4.430575 5.834219 2.150690 3.593148 6.556099 1.094746 5.332556 3.856177 3.866832 5.277130 5.212105 5.064739 6.594651 5.637680 2.492549 2.495109 3.008355 3.214355 4.448763 7.020151 7.436380 6.062438 1.761734 0.000000 5.712296 3.046745 7.012056 5.181033 4.463813 4.278999 4.463434 3.579834 5.394933 5.143377 2.173949 4.941876 5.624697 1.093201 5.257128 4.149694 3.050362 4.397759 6.220421 5.908276 6.078527 4.796439 3.081463 2.522916 4.296393 4.684730 5.909722 6.250609 6.383728 4.953150 1.773016 1.773550 0.000000 C8H19O2PS3 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 0 255.25316099999992 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;5;6;4;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nS0S0S0P0O0O0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7413,-.3604,1.8275;3.4863,-1.0669,.4117;-3.4743,.4994,.0938;-1.5433,.2203,-.046;-.6336,1.45,-.5529;-1.0414,-.8075,-1.1805;1.089,-.1868,1.5434;1.6821,-1.2908,.6812;-.6226,2.7495,.1237;-1.7379,-2.046,-1.5399;3.5358,.5146,-.5388;.6153,3.4803,-.3404;-1.4289,-3.1749,-.5797;2.7003,.5269,-1.813;1.5084,-.2021,2.5509;1.2579,.8008,1.1193;1.1848,-1.3508,-.2841;1.5838,-2.2607,1.1717;-1.5389,3.2763,-.1493;-.6121,2.5898,1.2047;-2.8085,-1.8395,-1.5966;-1.3692,-2.2614,-2.542;3.2496,1.3332,.1243;4.5966,.6407,-.7685;1.5182,2.9368,-.054;.6071,3.6076,-1.4253;.6419,4.4696,.1241;-1.8323,-2.9794,.4155;-1.8886,-4.0911,-.9617;-.3519,-3.3352,-.4984;1.6348,.4253,-1.6007;2.8415,1.4814,-2.3302;2.9976,-.278,-2.4903; 0.5416917 0.3124864 0.2561765 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= 749 RedAO= T EigKep= 9.04D-06 NBF= 749 NBsUse= 749 1.00D-06 EigRej= -1.00D+00 NBFU= 749 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= 823 823 823 823 823 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -2003.03430185765 -2003.10341507246 -0.069113214805 -2003.09997358062 0.003441491838 -2003.10587674584 -0.005903165216 -2003.10596913998 -0.000092394143 -2003.10597301131 -0.000003871325 -2003.10597356289 -0.000000551588 -2003.10597360825 -0.000000045359 -2003.10597361311 -0.000000004862 -2003.10597361350 -0.000000000389 -2003.10597361369 -0.000000000191 -2003.10597361 11 1.998422379733e+03 -7.863110937152e+03 2.300436208569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414175214 LenY= 1413480492 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. PT7372.400S 2024-09-19T12:23:13.000 -88.85839 -88.83582 -88.81251 -77.18210 -19.16123 -19.16003 -10.22924 -10.22835 -10.20566 -10.19381 -10.18962 -10.15842 -10.15701 -10.15414 -7.94401 -7.92074 -7.89986 -6.66040 -5.90719 -5.90398 -5.89905 -5.88432 -5.88104 -5.87534 -5.86323 -5.85727 -5.85698 -4.82278 -4.82256 -4.82089 -1.07724 -1.03512 -0.82347 -0.79307 -0.77580 -0.75562 -0.74016 -0.71543 -0.66591 -0.65367 -0.62324 -0.61759 -0.56725 -0.56010 -0.51787 -0.50157 -0.48341 -0.47367 -0.46030 -0.45416 -0.44150 -0.42435 -0.42015 -0.41406 -0.40723 -0.39667 -0.38921 -0.38500 -0.38094 -0.37495 -0.37237 -0.36211 -0.35628 -0.34494 -0.33618 -0.32859 -0.31722 -0.30371 -0.30117 -0.27113 -0.25393 -0.24797 -0.22559 -0.01506 -0.00769 0.00545 0.00910 0.01358 0.01548 0.02094 0.02407 0.02697 0.03094 0.03493 0.03950 0.04096 0.05024 0.05288 0.06026 0.06136 0.06409 0.06924 0.07234 0.07285 0.07724 0.08340 0.08657 0.08950 0.09373 0.09600 0.09911 0.10307 0.10449 0.10770 0.10823 0.11427 0.11518 0.11986 0.12293 0.12758 0.13129 0.13402 0.13500 0.14254 0.14533 0.14582 0.14986 0.15395 0.15715 0.16487 0.16969 0.17198 0.17612 0.17806 0.17908 0.18233 0.18666 0.19397 0.19567 0.19728 0.20127 0.20579 0.21114 0.21523 0.22041 0.22142 0.22502 0.22850 0.23144 0.23250 0.23677 0.24247 0.24420 0.25165 0.25270 0.25751 0.26431 0.26659 0.27062 0.27283 0.27752 0.28075 0.28611 0.29099 0.29206 0.29516 0.29682 0.30207 0.30784 0.30984 0.31630 0.31721 0.32186 0.32879 0.33054 0.33279 0.33809 0.34286 0.34347 0.34555 0.34925 0.35445 0.35718 0.35858 0.36726 0.37199 0.37283 0.38338 0.38440 0.39082 0.39440 0.40028 0.40668 0.41556 0.42060 0.42433 0.43365 0.43770 0.44210 0.44927 0.45537 0.45950 0.46349 0.46988 0.47779 0.48381 0.48653 0.49059 0.49987 0.50772 0.51206 0.51920 0.52390 0.53319 0.53573 0.53662 0.54540 0.54577 0.55246 0.55851 0.56325 0.57121 0.58496 0.58511 0.58986 0.59566 0.59872 0.60267 0.60560 0.61204 0.61918 0.62404 0.62799 0.63092 0.63503 0.63817 0.65048 0.65482 0.65627 0.66198 0.66516 0.67444 0.67695 0.68197 0.68533 0.68855 0.69539 0.69817 0.70456 0.71055 0.71738 0.72181 0.72715 0.73666 0.74624 0.74852 0.75578 0.76296 0.77087 0.77427 0.78443 0.78869 0.79615 0.80507 0.81601 0.81873 0.82408 0.83034 0.84263 0.84684 0.85758 0.86155 0.86739 0.87972 0.88577 0.89682 0.90593 0.91214 0.91741 0.92596 0.93317 0.93925 0.94940 0.95528 0.96391 0.96918 0.96947 0.98717 0.98899 0.99264 0.99771 1.01212 1.01817 1.02098 1.02399 1.03146 1.03979 1.04252 1.04559 1.05800 1.06154 1.07126 1.07586 1.08067 1.08687 1.08890 1.09941 1.10602 1.11138 1.11741 1.12032 1.12537 1.12683 1.13359 1.13670 1.14294 1.14631 1.15863 1.16378 1.16439 1.16768 1.17678 1.17990 1.18317 1.18891 1.19852 1.20294 1.20988 1.21644 1.21712 1.22399 1.22931 1.23474 1.24441 1.25748 1.25982 1.26276 1.26812 1.28524 1.28607 1.29046 1.29479 1.30306 1.30791 1.31492 1.31917 1.32232 1.32955 1.33556 1.34015 1.34365 1.35114 1.36382 1.36731 1.37147 1.38352 1.38737 1.39360 1.40939 1.41305 1.41339 1.42111 1.42397 1.43099 1.44217 1.44667 1.45182 1.45925 1.46679 1.47170 1.47760 1.48512 1.50128 1.50483 1.50874 1.52499 1.52995 1.53936 1.54947 1.55901 1.56063 1.56632 1.57874 1.59073 1.60252 1.61915 1.62538 1.64347 1.64728 1.65982 1.67275 1.68195 1.68877 1.70145 1.70753 1.71366 1.72290 1.73123 1.74164 1.74989 1.75839 1.77824 1.78172 1.78613 1.79302 1.80550 1.81145 1.81703 1.84069 1.85113 1.86217 1.86839 1.87372 1.88874 1.89874 1.91084 1.91262 1.93128 1.93736 1.93890 1.95720 1.96427 1.96531 1.97230 1.99095 1.99247 2.00518 2.02462 2.03075 2.03518 2.04237 2.04327 2.06434 2.07600 2.07850 2.08924 2.10806 2.11377 2.12765 2.14596 2.15361 2.16585 2.17200 2.19157 2.19791 2.20468 2.21478 2.22461 2.23527 2.23996 2.25091 2.26342 2.27440 2.28401 2.30505 2.31378 2.32413 2.33095 2.34322 2.34428 2.36029 2.36595 2.37346 2.38901 2.41490 2.45161 2.46433 2.47864 2.49265 2.49909 2.51509 2.54387 2.60979 2.68141 2.68912 2.69829 2.71088 2.73564 2.75075 2.77319 2.78658 2.83636 2.85614 2.85748 2.88442 2.89148 2.90904 2.92641 2.93730 2.94022 2.94345 2.95833 2.96539 2.97527 2.99494 3.01072 3.01780 3.03218 3.04474 3.06159 3.06971 3.07652 3.09712 3.10459 3.11473 3.11804 3.12850 3.13369 3.15523 3.16705 3.16962 3.18421 3.19614 3.20191 3.21423 3.22312 3.22521 3.23278 3.24072 3.25752 3.26632 3.28512 3.29653 3.30814 3.31759 3.32273 3.32781 3.33586 3.34912 3.35720 3.37113 3.38096 3.39059 3.39923 3.40656 3.42807 3.44022 3.44608 3.48737 3.49460 3.55016 3.56597 3.58137 3.60484 3.62441 3.62679 3.63918 3.65984 3.67744 3.68771 3.70518 3.70981 3.72206 3.73168 3.81410 3.82041 3.83304 3.84731 3.86464 3.87389 3.87940 3.89358 3.90822 3.92668 3.95340 3.95752 3.97275 4.00840 4.08322 4.09005 4.10643 4.11470 4.12972 4.13707 4.15832 4.17711 4.22571 4.26240 4.26623 4.28266 4.29407 4.30340 4.31720 4.31948 4.33171 4.33326 4.34831 4.35295 4.36430 4.36982 4.38002 4.38681 4.39924 4.41260 4.42833 4.44053 4.45612 4.47296 4.48458 4.50152 4.51402 4.51746 4.53189 4.54238 4.55847 4.56476 4.57246 4.59627 4.59674 4.61389 4.61950 4.63301 4.63637 4.65177 4.65889 4.66702 4.67762 4.68888 4.69642 4.70781 4.71887 4.72764 4.73226 4.73892 4.74977 4.77609 4.80871 4.81495 4.83868 4.84968 4.85999 4.87256 4.88846 4.89833 4.98418 5.00155 5.08153 5.12982 5.13678 5.17244 5.19035 5.23084 5.24874 5.28945 5.29195 5.31738 5.33345 5.38744 5.43574 5.47893 5.48714 5.50216 5.51651 5.52904 5.53371 5.55564 5.57598 5.58497 5.59460 5.62169 5.64921 5.69907 5.75109 5.75878 5.76452 5.76912 5.77797 5.78945 5.80302 5.81524 5.82917 5.84534 5.85214 5.88447 5.91879 5.99943 6.28027 6.35627 6.42991 7.16957 7.17779 7.18549 7.19905 7.21200 7.21823 7.22238 7.23125 7.28972 7.31700 7.37502 7.39043 7.40651 7.43104 7.44725 7.47648 7.56293 7.65111 7.66271 7.70173 7.71915 7.75186 7.81360 7.83751 7.85876 7.89251 7.89688 7.96203 7.98093 8.04537 8.06302 8.11399 8.14365 8.17752 8.19830 8.22812 8.23853 8.24775 8.25641 8.27274 8.28460 8.37920 8.44280 8.45606 14.22574 14.29972 14.32133 14.40467 14.42122 14.43436 14.45114 14.49360 14.54957 14.73195 14.78702 14.87424 14.96623 17.45508 17.49186 17.51820 17.54538 17.77400 17.81684 17.91708 17.93904 17.95156 24.11441 24.18313 24.23848 24.25338 24.43812 24.46356 24.50485 24.52172 50.16021 50.17850 164.11465 189.31040 189.35709 189.39424 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 S S S P O O 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 -0.490863 -0.544389 -0.663538 1.129499 -0.433131 -0.463336 -0.220967 -0.124192 0.062500 -0.000979 -0.256102 -0.657728 -0.481191 -0.444049 0.175430 0.258128 0.216575 0.190235 0.181793 0.200737 0.191902 0.171531 0.176844 0.173473 0.208013 0.164250 0.168030 0.183565 0.166104 0.172645 0.270891 0.155349 0.162971 -0.00000 3.7484 1.0686 -0.8404 3.9873 -140.6872 -102.1269 -117.9349 13.7101 1.9661 4.4349 -20.4375 18.1228 2.3148 13.7101 1.9661 4.4349 32.8343 20.6026 -11.9188 -16.1486 16.1597 -29.1763 5.7941 -7.4890 -9.0862 -10.3343 -3968.1498 -1793.7647 -912.9322 183.4729 -56.4354 47.7440 33.4206 30.2053 14.8802 -958.8608 -787.3493 -461.7987 13.0822 30.4479 20.9814 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES09 ALCAMI 2024-09-19T00:00:00.000 0 Single Point Disulfoton CONF1025 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2003.1059736 RMSD=4.945e-09 Dipole=-1.021014,-0.8523629,-0.8318336 Quadrupole=-16.4708393,15.4246321,1.0462072,-6.9467731,-3.8206968,2.5682057 PG=C01 [X(C8H19O2P1S3)] 0 0.3901778711 -0.0366748216 1.9155236919 0 -3.5086037682 -0.7850517174 -0.2328485538 0 3.2548728345 1.2732113985 0.7787630012 0 1.4709855281 0.6790034569 0.2391968457 0 1.3619474691 -0.4743753447 -0.8808986698 0 0.565499239 1.7438195804 -0.5617734408 0 -1.0648034729 -0.8769145735 1.1167409104 0 -2.1014214414 0.0889150318 0.5632624718 0 1.9950269778 -1.7860289841 -0.7213066991 0 0.5322162569 3.1808746132 -0.2755486249 0 -2.6789522064 -1.6335151725 -1.6466628119 0 1.3442078698 -2.716306013 -1.7177089798 0 -0.3676648048 3.5097022416 0.8965555219 0 -1.8960136544 -0.7168271553 -2.5784679602 0 -1.481148599 -1.4884065883 1.9190839871 0 -0.6728486119 -1.5421063617 0.3501242342 0 -1.6599839974 0.7762516615 -0.1546447597 0 -2.5476685976 0.6798003179 1.3649182102 0 3.0640532953 -1.6659652657 -0.9067791157 0 1.8480794067 -2.1316003492 0.3049414674 0 1.5550314552 3.5277158236 -0.115181699 0 0.1567019193 3.6141839093 -1.2017038054 0 -2.0424052869 -2.4293184761 -1.2553398417 0 -3.5056309645 -2.1124010704 -2.1770117288 0 0.2772240356 -2.8230122493 -1.5109129915 0 1.4725095093 -2.3447735238 -2.736980198 0 1.8132837742 -3.7013309779 -1.6466861045 0 0.0274852859 3.1105015735 1.832520589 0 -0.4337179926 4.5976451054 0.9890129441 0 -1.3731135931 3.1132240878 0.7407644138 0 -1.0516801223 -0.2474982026 -2.0709763388 0 -1.4930624039 -1.3035414356 -3.4102529878 0 -2.5342783956 0.0693919832 -2.9902516179