Gaussian 16 GINC-HAMILTON32 APULGAR Optimization ChlormephosCONF124 water EM64L-G16RevC.01 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 61 61 346 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(C5H12ClO2PS2)] C1[X(C5H12ClO2PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3927,-.3704,-1.8964;-1.5322,.9785,.728;1.0704,-.08,2.591;.463,.2601,.7669;.5211,-.9822,-.2625;1.2172,1.3935,-.0888;-.0602,-2.2806,.0858;2.684,1.447,-.2006;.1302,-3.1862,-1.109;3.2107,.4449,-1.2064;-1.8264,1.1492,-1.0657;.4528,-2.6606,.9737;-1.1198,-2.1363,.3178;2.8764,2.4738,-.5148;3.113,1.2982,.7943;1.1926,-3.2996,-1.3436;-.283,-4.1736,-.8818;-.3862,-2.7848,-1.9851;4.2833,.616,-1.3443;3.0657,-.5826,-.865;2.7128,.57,-2.1722;-2.6197,1.8878,-1.1791;-.9246,1.4821,-1.577; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6497912/Gau-3932294.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6497912/" oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insectic chk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insecticide #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 Chlormephos CONF124 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 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 (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 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1.8221 2.121 1.8257 1.9524 1.6144 1.608 1.4646 1.472 1.5113 1.0936 1.0942 1.5143 1.091 1.0937 1.0939 1.0942 1.0933 1.0949 1.0924 1.0937 1.0897 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 2 3 3 5 4 4 5 5 5 9 9 12 6 6 6 10 10 14 7 7 7 16 16 17 8 8 8 19 19 20 1 1 1 2 2 22 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 11 3 5 6 5 6 6 7 8 9 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 22 23 22 23 23 101.6104 111.6399 106.4285 101.1106 116.7771 118.294 100.7325 121.0803 122.236 107.0471 108.36 108.5302 111.9965 111.6323 109.1469 111.8994 103.4048 108.4727 111.7249 112.1969 108.7174 110.7377 109.2056 110.7324 108.5267 108.9663 108.6166 108.7194 111.6295 110.6411 108.44 108.4745 108.859 114.8355 106.9502 107.3585 106.4316 110.8845 110.295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 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 8 8 8 8 8 8 8 8 8 4 4 4 11 11 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 5 6 1 22 23 7 7 7 8 8 8 9 12 13 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 -178.3465 -49.8629 54.956 85.7214 -156.1521 -36.18 -74.8496 50.5618 -179.9417 171.4913 49.3152 -79.205 178.191 -60.8423 57.5639 79.0721 -160.5359 -45.2317 59.9054 179.356 -61.0857 -58.7273 60.7234 -179.7183 178.5384 -62.0109 57.5474 172.7416 -67.6782 53.7175 57.329 176.9092 -61.6952 -65.0602 54.5201 175.9157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 357 A 346 A 551 357 1155.5421160864 23 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= 346 RedAO= T EigKep= 2.91D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Berny optimization. local minimum Step number 52 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00292 0.00348 0.00507 0.00596 0.00985 0.01321 0.02925 0.04854 0.05316 0.05660 0.05742 0.05759 0.05888 0.05985 0.06334 0.08084 0.09920 0.10925 0.11518 0.11609 0.12711 0.13222 0.13333 0.14080 0.15250 0.15502 0.15847 0.15978 0.16050 0.16139 0.16565 0.16665 0.17318 0.18222 0.19578 0.21931 0.22717 0.23666 0.24511 0.25427 0.27587 0.29004 0.31418 0.32600 0.33846 0.34244 0.34330 0.34373 0.34394 0.34458 0.34520 0.34626 0.34795 0.35135 0.35194 0.35370 0.37318 0.39316 0.40526 0.45536 0.51614 0.55652 -5.63622641e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.44959 4.01669 3.44191 3.68691 3.04220 3.02621 2.77035 2.78959 2.85246 2.06275 2.06452 2.85519 2.05832 2.06251 2.06466 2.06603 2.06352 2.06735 2.06252 2.06487 2.05395 2.05399 1.76313 1.94395 1.87304 1.76423 2.03253 2.06575 1.75442 2.14084 2.14362 1.86958 1.88846 1.89028 1.95492 1.95027 1.90790 1.90874 1.82566 1.90750 1.95821 1.95832 1.90035 1.93323 1.90377 1.93358 1.89318 1.90368 1.89556 1.90394 1.93658 1.93150 1.89603 1.89103 1.90386 2.00228 1.86030 1.87274 1.86122 1.93593 1.93019 -3.12123 -0.87760 0.95206 1.48838 -2.73967 -0.63690 -1.33704 0.85454 3.10952 -2.82389 1.33240 -0.90097 3.10182 -1.07068 0.99566 1.83223 -2.35035 -0.31781 1.05096 3.13347 -1.06405 -1.01709 1.06542 -3.13210 3.11858 -1.08209 1.00358 3.07742 -1.11758 0.99850 1.05991 -3.13509 -1.01901 -1.08616 1.00203 3.11811 -0.00006 -0.00013 0.00007 0.00001 -0.00015 0.00001 -0.00004 0.00010 0.00003 0.00003 0.00000 0.00002 0.00004 -0.00006 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00014 -0.00001 -0.00018 0.00009 -0.00005 -0.00014 -0.00007 -0.00006 0.00021 -0.00010 0.00013 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00012 -0.00000 -0.00001 -0.00011 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00006 0.00010 -0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00000 0.00007 -0.00008 0.00005 0.00002 -0.00003 0.00014 -0.00005 -0.00002 0.00004 -0.00007 -0.00003 0.00001 0.00008 0.00010 0.00005 0.00000 -0.00001 0.00001 0.00013 0.00006 0.00007 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 0.00002 0.00004 0.00005 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00007 0.00007 0.00007 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 -0.00002 -0.00002 -0.00002 0.00007 0.00007 0.00007 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.44959 4.01669 3.44191 3.68691 3.04219 3.02621 2.77035 2.78959 2.85246 2.06275 2.06452 2.85519 2.05832 2.06251 2.06466 2.06603 2.06352 2.06735 2.06252 2.06487 2.05395 2.05399 1.76313 1.94395 1.87304 1.76423 2.03253 2.06575 1.75443 2.14084 2.14363 1.86958 1.88846 1.89028 1.95492 1.95027 1.90790 1.90874 1.82566 1.90750 1.95821 1.95832 1.90035 1.93323 1.90377 1.93358 1.89318 1.90368 1.89556 1.90394 1.93658 1.93149 1.89603 1.89103 1.90386 2.00228 1.86030 1.87274 1.86122 1.93593 1.93019 -3.12123 -0.87760 0.95206 1.48838 -2.73967 -0.63690 -1.33706 0.85452 3.10949 -2.82382 1.33248 -0.90090 3.10183 -1.07066 0.99567 1.83221 -2.35038 -0.31784 1.05095 3.13347 -1.06405 -1.01710 1.06542 -3.13210 3.11858 -1.08209 1.00357 3.07741 -1.11758 0.99850 1.05990 -3.13509 -1.01902 -1.08616 1.00203 3.11811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000062 0.000188 0.000052 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.480498e-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 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1.8254 2.1255 1.8214 1.951 1.6099 1.6014 1.466 1.4762 1.5095 1.0916 1.0925 1.5109 1.0892 1.0914 1.0926 1.0933 1.092 1.094 1.0914 1.0927 1.0869 1.0869 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 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 4 2 2 2 3 3 5 4 4 5 5 5 9 9 12 6 6 6 10 10 14 7 7 7 16 16 17 8 8 8 19 19 20 1 1 1 2 2 22 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 11 3 5 6 5 6 6 7 8 9 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 22 23 22 23 23 101.02 111.38 107.3176 101.083 116.4551 118.3587 100.5211 122.6613 122.8207 107.1189 108.2008 108.3053 112.0089 111.742 109.3145 109.3627 104.6025 109.2918 112.197 112.2035 108.882 110.7662 109.0782 110.786 108.4711 109.0731 108.6078 109.0878 110.9579 110.6665 108.6345 108.3479 109.0833 114.722 106.5875 107.3004 106.6399 110.9208 110.5917 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 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 8 8 8 8 8 8 8 8 4 4 4 11 11 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 5 6 1 22 23 7 7 7 8 8 8 9 12 13 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 -178.8331 -50.2826 54.549 85.2779 -156.9714 -36.4914 -76.607 48.9618 178.1621 -161.797 76.3412 -51.6219 177.721 -61.3452 57.047 104.9792 -134.6653 -18.2093 60.2155 179.5348 -60.9655 -58.2751 61.0442 -179.4561 178.6817 -61.999 57.5007 176.3231 -64.0325 57.2099 60.7281 -179.6275 -58.3851 -62.2323 57.412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0259913445 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.073775 0.000000 5.675825 3.371174 0.000000 3.955515 2.120986 1.952434 0.000000 3.396213 3.006952 3.042772 1.614417 0.000000 4.405779 2.898042 3.061673 1.607987 2.481699 0.000000 3.608151 3.633349 3.520940 2.681899 1.464582 3.893741 0.000000 5.652593 4.342560 3.567645 2.697667 3.253143 1.471977 4.637596 0.000000 3.861847 4.845950 4.921622 3.937792 2.393039 4.816189 1.511260 5.367748 0.000000 5.704283 5.149907 4.390526 3.387880 3.187723 2.474412 4.449379 1.514336 4.762703 0.000000 1.822146 1.825736 4.824355 3.064403 3.270929 3.205896 4.026085 4.602236 4.756696 5.087998 0.000000 4.645373 4.152588 3.107551 2.928008 2.085629 4.260152 1.093561 4.819680 2.172047 4.690755 4.885587 0.000000 3.105024 3.168665 3.767366 2.906785 2.088302 4.252774 1.094244 5.251373 2.168072 5.266743 3.634272 1.782753 0.000000 6.145104 4.818316 4.407898 3.516799 4.189916 2.025209 5.620395 1.090957 6.319006 2.169432 4.916730 5.869572 6.157563 0.000000 6.351203 4.656666 3.049502 2.846213 3.610444 2.093557 4.835175 1.093663 5.712173 2.177311 5.280140 4.772937 5.471671 1.775400 0.000000 4.662661 5.478941 5.085466 4.202107 2.643847 4.858023 2.156645 5.104965 1.093854 4.255932 5.383673 2.515030 3.075819 6.070789 5.422021 0.000000 4.465896 5.540422 5.536212 4.788719 3.348842 5.819946 2.137583 6.391991 1.094242 5.800149 5.545107 2.504646 2.507935 7.369146 6.654505 1.776099 0.000000 3.140544 4.778804 5.511674 4.191153 2.653244 4.860573 2.156194 5.524351 1.093345 4.896432 4.289047 3.077942 2.502362 6.360772 6.053148 1.780259 1.776688 0.000000 6.771027 6.184284 5.127694 4.379272 4.228315 3.403130 5.413074 2.134523 5.635574 1.094876 6.139196 5.548147 6.287334 2.473578 2.531501 4.988434 6.633639 5.812096 0.000000 5.559122 5.110345 4.022126 3.185449 2.645361 2.815002 3.682227 2.169359 3.931342 1.092412 5.193500 3.811348 4.618603 3.082189 2.508515 3.334677 4.910173 4.245073 1.774477 0.000000 5.198752 5.157351 5.080175 3.714288 3.295467 2.693614 4.573229 2.158040 4.680725 1.093719 4.707872 5.043953 5.311580 2.529437 3.080712 4.239325 5.756910 4.570994 1.775922 1.778200 0.000000 2.380244 2.376224 5.630502 3.992392 4.352156 4.019309 5.052344 5.411131 5.771638 6.006254 1.089744 5.895953 4.547864 5.566984 6.091444 6.439676 6.502935 5.241247 7.021026 6.206849 5.581918 0.000000 2.385242 2.436376 4.877787 2.985439 3.145001 2.609648 4.203618 3.862356 4.808836 4.279449 1.088756 5.056251 4.089138 4.069329 4.686119 5.234724 5.734284 4.320081 5.284538 4.548959 3.796984 1.787733 0.000000 C5H12ClO2PS2 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0619,.0279,.6378;-.869,-1.7842,-.5265;2.0141,-.61,-1.8203;.742,-.4156,-.352;.0816,1.0436,-.1501;1.2499,-.7238,1.1423;-.5348,1.7562,-1.2714;2.4902,-.1458,1.6848;-1.0847,3.0529,-.7237;2.2979,1.2895,2.1279;-1.8889,-1.3375,.9205;.2302,1.9256,-2.0343;-1.3263,1.1273,-1.6903;2.7273,-.7996,2.5254;3.2767,-.2437,.9312;-.2857,3.6583,-.2859;-1.5452,3.621,-1.5377;-1.8432,2.8599,.0397;3.2068,1.6245,2.6381;2.1141,1.9518,1.2788;1.4595,1.3685,2.8258;-2.4807,-2.2194,1.1645;-1.2621,-1.0576,1.7656; 0.7175613 0.4644816 0.4339251 -101.55185 -88.87809 -88.82177 -77.20104 -19.16711 -19.16640 -10.26683 -10.23333 -10.23154 -10.16076 -10.16010 -9.46635 -7.96475 -7.90956 -7.23093 -7.22122 -7.22087 -6.68333 -5.92849 -5.92473 -5.91868 -5.87398 -5.86630 -5.86601 -4.84538 -4.84500 -4.84357 -1.08748 -1.04550 -0.87083 -0.80515 -0.76648 -0.76128 -0.73525 -0.66242 -0.64414 -0.62653 -0.56654 -0.52872 -0.50932 -0.48287 -0.47243 -0.47015 -0.44439 -0.43980 -0.42770 -0.42029 -0.39457 -0.39081 -0.38526 -0.38383 -0.35966 -0.35114 -0.33861 -0.33090 -0.32148 -0.31510 -0.30421 -0.28276 -0.26128 -0.25690 -0.02825 -0.02191 -0.00043 0.00303 0.01739 0.01988 0.02407 0.02800 0.03512 0.03961 0.04295 0.04544 0.05501 0.05684 0.06313 0.07076 0.07768 0.07898 0.08095 0.08316 0.08727 0.08879 0.09830 0.10141 0.10338 0.10822 0.10941 0.11763 0.11813 0.12714 0.13363 0.14007 0.14359 0.14509 0.15277 0.15326 0.15909 0.16545 0.16867 0.17926 0.18013 0.18742 0.19536 0.19892 0.20426 0.20731 0.21249 0.21612 0.22524 0.23920 0.24760 0.24767 0.25174 0.26299 0.26728 0.27163 0.27835 0.28264 0.29065 0.29284 0.30024 0.30841 0.32037 0.32388 0.32827 0.33541 0.34195 0.35084 0.35573 0.37094 0.37489 0.37969 0.38561 0.38707 0.40118 0.41615 0.42408 0.43814 0.45936 0.47918 0.48043 0.48473 0.49390 0.50925 0.51718 0.53200 0.53867 0.54266 0.55700 0.56736 0.58505 0.61200 0.61943 0.63868 0.65228 0.65646 0.66160 0.66684 0.67468 0.68101 0.69168 0.70069 0.71330 0.71730 0.72659 0.73050 0.74486 0.75757 0.76456 0.77194 0.77315 0.80876 0.82855 0.83256 0.84019 0.85158 0.85807 0.86271 0.88559 0.89822 0.89868 0.90559 0.92445 0.93690 0.94842 0.95753 0.96791 0.98337 0.99596 1.02086 1.02913 1.03975 1.08154 1.09970 1.12447 1.15131 1.16706 1.17284 1.18760 1.21721 1.24579 1.25779 1.26358 1.26522 1.29681 1.31422 1.34633 1.37149 1.42888 1.46644 1.49032 1.51546 1.53628 1.54034 1.55024 1.55712 1.56070 1.58109 1.59258 1.60528 1.61931 1.62307 1.62592 1.63636 1.64840 1.65529 1.66021 1.66336 1.68150 1.70184 1.71646 1.72928 1.73209 1.75896 1.77968 1.79001 1.80094 1.82791 1.84086 1.85134 1.86119 1.86790 1.89937 1.92706 1.93059 1.95752 1.97911 2.02810 2.04227 2.06598 2.07661 2.10455 2.11108 2.15464 2.17743 2.18170 2.26380 2.28201 2.31011 2.32507 2.33571 2.37284 2.41830 2.46130 2.46671 2.47851 2.48064 2.48713 2.49973 2.51766 2.52113 2.56514 2.57937 2.58984 2.60281 2.61293 2.62725 2.63840 2.65341 2.65760 2.71495 2.74216 2.78631 2.80666 2.81149 2.84104 2.84777 2.86139 2.90214 2.91315 2.93617 2.97110 3.01895 3.07135 3.08066 3.11279 3.22664 3.25545 3.26027 3.29741 3.43160 3.68858 3.80148 3.80639 3.81775 3.82244 3.82404 3.84182 3.95109 3.99666 4.22370 4.22673 5.05431 5.07753 5.08874 5.13240 5.43131 5.49093 7.13606 7.88259 7.96169 9.76039 13.93677 13.96359 13.98147 17.31870 17.34534 17.35851 17.42245 17.43587 17.49807 23.73349 23.83911 23.85507 23.96614 23.98117 25.89815 26.05107 26.40481 49.88195 49.88885 163.26264 189.06461 189.15653 215.75191 1-A. -0.4708 1.9196 3.7291 4.2205 -98.2487 -92.6350 -95.6413 5.7115 9.9525 -7.9601 -2.7404 2.8734 -0.1330 5.7115 9.9525 -7.9601 19.6506 16.9578 31.9638 -21.7186 0.3237 30.2058 -2.0065 8.2465 4.1049 8.5339 -2078.8982 -1163.6205 -962.1346 25.0879 89.9245 23.8125 -46.1146 50.1581 -32.0232 -506.9379 -481.1029 -347.8089 -22.8493 4.6809 8.1759 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9736,-.3551,-2.1472;-1.5796,1.054,.5527;.6084,-.0241,2.8762;.3521,.2684,.9643;.5632,-1.0097,.0086;1.2844,1.3418,.2273;-.0628,-2.3084,.2745;2.6912,1.0698,-.1277;.3209,-3.2272,-.86;2.7944,.8259,-1.6152;-1.5252,1.178,-1.2636;.3021,-2.6722,1.2368;-1.1442,-2.1632,.3296;3.2302,1.9646,.1809;3.0527,.221,.4555;1.406,-3.3427,-.9149;-.124,-4.2111,-.6891;-.0453,-2.84,-1.8131;3.8462,.69,-1.8834;2.2425,-.0707,-1.903;2.4045,1.6801,-2.174;-2.2614,1.9259,-1.5467;-.5346,1.469,-1.6033; 0.000000 3.070938 0.000000 5.657841 3.368682 0.000000 3.934391 2.125542 1.951027 0.000000 3.392882 3.024354 3.032599 1.609860 0.000000 4.374076 2.896733 3.055992 1.601400 2.469336 0.000000 3.651235 3.699210 3.526703 2.699655 1.466004 3.891171 0.000000 5.279193 4.324689 3.815477 2.702999 2.978528 1.476187 4.377094 0.000000 3.895002 4.892518 4.929688 3.943164 2.393818 4.794403 1.509455 4.961778 0.000000 4.940807 4.887050 5.066870 3.595724 3.314247 2.437397 4.643072 1.510904 4.807898 0.000000 1.825444 1.821379 4.809928 3.052116 3.281218 3.184926 4.081642 4.368145 4.793467 4.348178 0.000000 4.690367 4.230060 3.129528 2.953623 2.083347 4.253921 1.091561 4.644581 2.169075 5.155715 4.941187 0.000000 3.176774 3.254239 3.759363 2.924837 2.085374 4.265401 1.092498 5.037079 2.166502 5.313112 3.721205 1.781551 0.000000 6.154779 4.909322 4.253597 3.431371 3.998674 2.043587 5.395510 1.089214 6.041741 2.170870 5.031878 5.584654 6.016361 0.000000 5.689447 4.707541 3.448767 2.748481 2.812810 2.105929 4.017080 1.091431 4.591660 2.172647 4.982818 4.067725 4.828467 1.773992 0.000000 4.676160 5.513512 5.101139 4.205038 2.646863 4.823275 2.154441 4.662848 1.092570 4.449201 5.399152 2.509517 3.072989 5.718082 4.158102 0.000000 4.518499 5.602061 5.547888 4.798639 3.347843 5.801592 2.133673 6.010767 1.093295 5.894593 5.597944 2.501774 2.504505 7.081499 5.571829 1.773670 0.000000 3.163043 4.807748 5.508718 4.187382 2.653055 4.839304 2.154235 5.061258 1.091969 4.641343 4.317019 3.074154 2.501282 6.147347 4.910615 1.779276 1.774704 0.000000 5.918847 5.958732 5.800556 4.527238 4.152923 3.382708 5.378400 2.135585 5.368383 1.093995 5.429102 5.796548 6.159729 2.503080 2.513956 4.812018 6.419504 5.254557 0.000000 4.232720 4.680087 5.050975 3.451030 2.712138 2.729631 3.881095 2.157256 3.839764 1.091440 4.020390 4.515592 4.564245 3.075813 2.510760 3.518851 4.921087 3.593247 1.775140 0.000000 4.828167 4.868292 5.624473 4.006798 3.922952 2.671228 5.290681 2.154554 5.490902 1.092680 4.064993 5.915747 5.799375 2.511645 3.076266 5.273660 6.580698 5.154022 1.772952 1.779048 0.000000 2.376221 2.373300 5.621371 3.985293 4.360635 4.007582 5.106860 5.222517 5.804698 5.174480 1.086902 5.954973 4.635675 5.757048 5.929114 6.450366 6.554978 5.262687 6.240501 4.939405 4.714311 0.000000 2.386155 2.431593 4.858133 2.969878 3.153928 2.583814 4.244672 3.569702 4.830977 3.390531 1.086926 5.090695 4.159365 4.195596 4.320250 5.233734 5.767849 4.341723 4.458365 3.189394 3.001477 1.787110 0.000000 C5H12ClO2PS2 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9839,.0649,.2862;-.5905,-1.7834,.8212;2.3325,-1.5153,-.8316;.9007,-.4988,.0187;.1512,.5903,-.8999;1.2586,.3947,1.2985;-.3564,.2804,-2.2398;1.9544,1.6928,1.1988;-1.0378,1.5246,-2.7556;.9631,2.8109,1.4226;-1.7706,-.5697,1.4934;.489,-.0122,-2.8654;-1.0523,-.5577,-2.1578;2.7162,1.6565,1.9765;2.4452,1.7651,.2267;-.3334,2.3581,-2.8094;-1.4225,1.3308,-3.7605;-1.8733,1.8045,-2.1107;1.4944,3.7672,1.4131;.2061,2.8247,.6364;.47,2.701,2.3914;-2.3393,-1.0827,2.2646;-1.2496,.2887,1.9098; 0.6605374 0.4796157 0.4651014 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= 356 355 355 356 356 MxSgAt= 23 MxSgA2= 23. 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= 346 RedAO= T EigKep= 3.19D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 355 354 354 354 355 MxSgAt= 23 MxSgA2= 23. 1 -1.85243760e-01 7.55214566e-01 1.46715818e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 16 16 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000161107 -0.000104812 -0.000008212 -0.001853248 0.000556375 -0.000318090 -0.000200021 0.000232490 -0.001258061 -0.000092377 0.000966971 -0.001674787 -0.000012247 0.001369888 0.002602168 0.000234261 -0.002931077 0.002282038 -0.000482426 -0.002178460 -0.000471722 0.002257971 0.001805729 -0.000992438 0.000035599 0.000025719 -0.000116158 -0.000013793 -0.000205759 -0.000364099 0.001091354 0.002151156 -0.000157030 -0.000340763 0.000328729 -0.001075950 0.001004211 -0.000036014 -0.000270179 -0.000325542 -0.001352562 0.000326212 -0.000510562 0.000150422 -0.000962217 -0.000804382 0.000012293 0.000299298 0.000235093 0.000621196 -0.000107586 0.000337055 -0.000370317 0.000713732 -0.000681743 0.000041093 0.000245511 0.000321768 0.000863926 -0.000253862 0.000510033 -0.000033104 0.000615409 0.000813697 -0.001339441 0.000170134 -0.001362830 -0.000574442 0.000775889 0.002931077 0.000988402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1946.44582217690 -1946.44582258170 -0.000000404797 -1946.44582258297 -0.000000001271 -1946.44582258659 -0.000000003621 -1946.44582258668 -0.000000000095 -1946.44582258667 0.000000000017 -1946.44582258672 -0.000000000059 -1946.44582259 7 1.942217746259e+03 -6.928845905254e+03 1.882467415777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830890552 LenY= 2830762662 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) PT129715.400S Wed Oct 2 17:35:43 2024 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 Cl S S P O O C C C C C H H H H H H H H H H H H 0.088094 0.368831 -0.207660 -0.287895 -0.085070 -0.128862 -0.153539 -0.276978 -0.554812 -0.467451 -0.724387 0.212841 0.209305 0.195653 0.201580 0.164685 0.172280 0.165524 0.171726 0.170297 0.167868 0.280155 0.317815 -0.00000 -101.55114 -88.87821 -88.81995 -77.20090 -19.16624 -19.16526 -10.26578 -10.23370 -10.23189 -10.16052 -10.15977 -9.46563 -7.96481 -7.90781 -7.23020 -7.22051 -7.22017 -6.68301 -5.92852 -5.92479 -5.91879 -5.87220 -5.86457 -5.86430 -4.84528 -4.84470 -4.84308 -1.08860 -1.04403 -0.87019 -0.80557 -0.76744 -0.76335 -0.73302 -0.65956 -0.64197 -0.63015 -0.56928 -0.53071 -0.50855 -0.48579 -0.47820 -0.46034 -0.44534 -0.43757 -0.42923 -0.41554 -0.39463 -0.38996 -0.38801 -0.38152 -0.36311 -0.35126 -0.34270 -0.32765 -0.32030 -0.31503 -0.30470 -0.28395 -0.25999 -0.25435 -0.02819 -0.02173 0.00004 0.00393 0.01603 0.01978 0.02348 0.02818 0.03550 0.03847 0.04494 0.04522 0.05483 0.05524 0.06201 0.07503 0.07533 0.07954 0.08048 0.08325 0.08634 0.08936 0.09645 0.09954 0.10776 0.11057 0.11207 0.11761 0.12018 0.12824 0.13184 0.13750 0.13876 0.14534 0.15121 0.15615 0.16022 0.16825 0.17441 0.17819 0.17930 0.18825 0.18958 0.19442 0.20248 0.20529 0.21450 0.22025 0.22853 0.23554 0.23923 0.24481 0.24865 0.26202 0.26584 0.27299 0.28172 0.28216 0.29205 0.29632 0.30423 0.31523 0.31862 0.32263 0.32826 0.33560 0.34560 0.35172 0.35682 0.36308 0.37349 0.38071 0.39439 0.39669 0.40804 0.42732 0.42921 0.44730 0.45183 0.46967 0.48106 0.48346 0.49234 0.51000 0.52566 0.53989 0.54234 0.55541 0.55981 0.56957 0.58156 0.61650 0.62063 0.62438 0.64701 0.64960 0.66079 0.66916 0.67747 0.69026 0.69644 0.69915 0.71321 0.72250 0.72563 0.72832 0.74664 0.75271 0.76737 0.78219 0.78844 0.82228 0.82754 0.83672 0.84301 0.84559 0.85467 0.86923 0.88005 0.88944 0.90197 0.90907 0.93667 0.94236 0.94671 0.96303 0.97778 0.98644 1.00003 1.02340 1.02618 1.03945 1.07127 1.07485 1.10637 1.14245 1.16057 1.17676 1.20865 1.23334 1.23537 1.25623 1.26006 1.26693 1.28974 1.29848 1.33978 1.35253 1.45879 1.46502 1.48583 1.51663 1.53837 1.54285 1.55498 1.56157 1.56616 1.58906 1.59366 1.59815 1.61637 1.62584 1.63669 1.65176 1.65634 1.66773 1.67400 1.68095 1.69223 1.71774 1.72115 1.72715 1.73846 1.76048 1.77229 1.79761 1.81378 1.83006 1.83814 1.86009 1.86189 1.87750 1.89014 1.92411 1.94147 1.95024 1.99815 2.02418 2.03369 2.06563 2.07652 2.10660 2.11736 2.16393 2.17781 2.19790 2.25876 2.29237 2.30805 2.32211 2.34126 2.37907 2.42004 2.46292 2.47124 2.47423 2.48462 2.49033 2.50163 2.51580 2.52972 2.56878 2.58664 2.59894 2.60174 2.61242 2.63421 2.64494 2.66394 2.67360 2.69239 2.75331 2.77952 2.81157 2.82930 2.83797 2.84639 2.87512 2.89436 2.90690 2.93931 2.97525 3.02083 3.07053 3.09677 3.10224 3.22339 3.25444 3.27293 3.30163 3.44611 3.69820 3.80958 3.81242 3.82130 3.82546 3.82762 3.83511 3.95165 4.00859 4.22501 4.24024 5.07402 5.08155 5.09069 5.13814 5.42585 5.49445 7.13684 7.88356 7.95797 9.75990 13.93480 13.95747 13.99833 17.31622 17.34395 17.35642 17.42046 17.43461 17.49274 23.74395 23.84052 23.86233 23.97271 23.98648 25.90296 26.06763 26.41362 49.89013 49.89761 163.26126 189.06635 189.15127 215.75193 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 Cl S S P O O C C C C C H H H H H H H H H H H H 0.077459 0.314566 -0.238097 -0.232066 -0.137308 -0.083026 -0.116903 -0.276058 -0.562041 -0.457967 -0.716017 0.211958 0.205045 0.202552 0.208109 0.166096 0.172933 0.165515 0.169816 0.169106 0.162790 0.282081 0.311459 -0.00000 -7.51289019e-01 1.85441636e+00 4.17795963e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9096 4.7135 1.0619 5.1953 -105.4870 -97.8315 -86.1412 11.7225 1.4692 -0.5898 -9.0004 -1.3449 10.3453 11.7225 1.4692 -0.5898 -4.3506 35.8247 -5.1827 -1.7171 23.0945 15.7851 -21.5693 12.2705 11.1066 10.5386 -1906.7166 -1214.2242 -1041.5727 69.5463 31.4020 61.4974 8.2997 4.1464 -11.9951 -494.8047 -455.8381 -380.9187 -7.5008 11.4745 27.1086 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1946.4458226 6.036E-9 5.894E-5 4.9267787,6.4685504,-11.395329,-0.3013712,-2.7824995,-4.8983292 C01 [X(C5H12Cl1O2P1S2)] 0.8012942 -0.1892267 -1.8708205 0.000032038 0.000042031 0.000031570 0.000142103 0.000010138 0.000071416 0.000003409 -0.000001432 0.000006075 -0.000048109 -0.000135225 -0.000167616 -0.000087568 0.000042378 0.000073991 -0.000102969 0.000091719 0.000145808 0.000026016 0.000109229 0.000050537 -0.000083449 -0.000104089 -0.000022087 -0.000024737 0.000006517 0.000006372 0.000052675 -0.000001412 -0.000022207 0.000068327 -0.000092256 -0.000104024 -0.000004413 -0.000025623 0.000023113 -0.000008147 -0.000013680 -0.000009873 0.000080795 0.000004750 0.000001974 0.000013651 0.000040159 -0.000055817 0.000000453 0.000008713 -0.000007381 0.000002653 -0.000019591 -0.000006859 0.000006004 -0.000014415 -0.000012709 -0.000006308 0.000015226 0.000037482 0.000029034 0.000006982 -0.000047764 -0.000002453 -0.000002595 0.000025280 -0.000107559 0.000076090 -0.000063057 0.000018553 -0.000043613 0.000045776 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9736,-.3551,-2.1472;-1.5796,1.054,.5527;.6084,-.0241,2.8762;.3521,.2684,.9643;.5632,-1.0097,.0086;1.2844,1.3418,.2273;-.0628,-2.3084,.2745;2.6912,1.0698,-.1277;.3209,-3.2272,-.86;2.7944,.8259,-1.6152;-1.5252,1.178,-1.2636;.3021,-2.6722,1.2368;-1.1442,-2.1632,.3296;3.2302,1.9646,.1809;3.0527,.221,.4555;1.406,-3.3427,-.9149;-.124,-4.2111,-.6891;-.0453,-2.84,-1.8131;3.8462,.69,-1.8834;2.2425,-.0707,-1.903;2.4045,1.6801,-2.174;-2.2614,1.9259,-1.5467;-.5346,1.469,-1.6033; Gaussian 16 GINC-HAMILTON32 APULGAR Optimization Chlormephos CONF124 water EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9736,-.3551,-2.1472;-1.5796,1.054,.5527;.6084,-.0241,2.8762;.3521,.2684,.9643;.5632,-1.0097,.0086;1.2844,1.3418,.2273;-.0628,-2.3084,.2745;2.6912,1.0698,-.1277;.3209,-3.2272,-.86;2.7944,.8259,-1.6152;-1.5252,1.178,-1.2636;.3021,-2.6722,1.2368;-1.1442,-2.1632,.3296;3.2302,1.9646,.1809;3.0527,.221,.4555;1.406,-3.3427,-.9149;-.124,-4.2111,-.6891;-.0453,-2.84,-1.8131;3.8462,.69,-1.8834;2.2425,-.0707,-1.903;2.4045,1.6801,-2.174;-2.2614,1.9259,-1.5467;-.5346,1.469,-1.6033; Optimization Chlormephos CONF124 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 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insecticides/Chlormephos/neutral/gaussian/water/CONF124/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 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 11 4 5 6 7 8 9 12 13 10 14 15 16 17 18 19 20 21 22 23 1.8254 2.1255 1.8214 1.951 1.6099 1.6014 1.466 1.4762 1.5095 1.0916 1.0925 1.5109 1.0892 1.0914 1.0926 1.0933 1.092 1.094 1.0914 1.0927 1.0869 1.0869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 2 2 2 3 3 5 4 4 5 5 5 9 9 12 6 6 6 10 10 14 7 7 7 16 16 17 8 8 8 19 19 20 1 1 1 2 2 22 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 11 3 5 6 5 6 6 7 8 9 12 13 12 13 13 10 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 2 22 23 22 23 23 101.02 111.38 107.3176 101.083 116.4551 118.3587 100.5211 122.6613 122.8207 107.1189 108.2008 108.3053 112.0089 111.742 109.3145 109.3627 104.6025 109.2918 112.197 112.2035 108.882 110.7662 109.0782 110.786 108.4711 109.0731 108.6078 109.0878 110.9579 110.6665 108.6345 108.3479 109.0833 114.722 106.5875 107.3004 106.6399 110.9208 110.5917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 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 8 8 8 8 8 8 8 8 8 4 4 4 11 11 11 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 5 6 1 22 23 7 7 7 8 8 8 9 12 13 10 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 -178.8331 -50.2826 54.549 85.2779 -156.9714 -36.4914 -76.607 48.9618 178.1621 -161.797 76.3412 -51.6219 177.721 -61.3452 57.047 104.9792 -134.6653 -18.2093 60.2155 179.5348 -60.9655 -58.2751 61.0442 -179.4561 178.6817 -61.999 57.5007 176.3231 -64.0325 57.2099 60.7281 -179.6275 -58.3851 -62.2323 57.412 178.6544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00123 0.00275 0.00280 0.00375 0.00433 0.00922 0.01779 0.04263 0.04294 0.04394 0.04409 0.04415 0.04521 0.06068 0.06254 0.06773 0.08960 0.09264 0.09355 0.09493 0.10606 0.10892 0.11401 0.12036 0.12221 0.12312 0.12378 0.12666 0.13000 0.13104 0.13598 0.14030 0.14950 0.16037 0.16367 0.16581 0.18932 0.19937 0.20664 0.22555 0.23290 0.23718 0.25943 0.26188 0.27677 0.31304 0.31617 0.33291 0.33488 0.33573 0.33622 0.33675 0.33718 0.34220 0.34362 0.34562 0.34608 0.34985 0.35066 0.35501 0.35831 0.37790 Angle between NR and scaled steps= 0.98 degrees. Angle between quadratic step and forces= 72.37 degrees. 1 2 3 4 0.13215203 0.01606633 0.00020885 0.00000003 0.00855837 0.00009015 0.00000721 0.00000721 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.44959 4.01669 3.44191 3.68691 3.04220 3.02621 2.77035 2.78959 2.85246 2.06275 2.06452 2.85519 2.05832 2.06251 2.06466 2.06603 2.06352 2.06735 2.06252 2.06487 2.05395 2.05399 1.76313 1.94395 1.87304 1.76423 2.03253 2.06575 1.75442 2.14084 2.14362 1.86958 1.88846 1.89028 1.95492 1.95027 1.90790 1.90874 1.82566 1.90750 1.95821 1.95832 1.90035 1.93323 1.90377 1.93358 1.89318 1.90368 1.89556 1.90394 1.93658 1.93150 1.89603 1.89103 1.90386 2.00228 1.86030 1.87274 1.86122 1.93593 1.93019 -3.12123 -0.87760 0.95206 1.48838 -2.73967 -0.63690 -1.33704 0.85454 3.10952 -2.82389 1.33240 -0.90097 3.10182 -1.07068 0.99566 1.83223 -2.35035 -0.31781 1.05096 3.13347 -1.06405 -1.01709 1.06542 -3.13210 3.11858 -1.08209 1.00358 3.07742 -1.11758 0.99850 1.05991 -3.13509 -1.01901 -1.08616 1.00203 3.11811 -0.00006 -0.00013 0.00007 0.00001 -0.00015 0.00001 -0.00004 0.00010 0.00003 0.00003 0.00000 0.00002 0.00004 -0.00006 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00014 -0.00001 -0.00018 0.00009 -0.00005 -0.00014 -0.00007 -0.00006 0.00021 -0.00010 0.00013 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00012 -0.00000 -0.00001 -0.00011 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00006 0.00010 -0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00000 -0.00000 0.00007 -0.00008 0.00005 0.00002 -0.00003 0.00014 -0.00005 -0.00002 0.00004 -0.00007 -0.00003 0.00001 0.00008 0.00010 0.00005 0.00000 -0.00001 0.00001 0.00013 0.00006 0.00007 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00004 -0.00003 -0.00001 -0.00004 -0.00003 -0.00002 0.00002 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00037 -0.00070 -0.00013 -0.00071 -0.00222 -0.00052 0.00058 0.00002 0.00008 0.00004 -0.00121 0.00061 -0.00119 0.00008 0.00004 0.00001 -0.00011 0.00140 0.00002 0.00044 0.00013 0.00142 -0.00445 -0.00010 0.00145 0.00051 0.00240 0.00061 -0.00008 0.00908 -0.00012 -0.00003 0.00008 0.00012 -0.00013 0.00006 -0.01197 0.00796 0.00355 0.00071 -0.00209 0.00263 -0.00020 0.00010 0.00001 -0.00017 0.00008 0.00018 0.00165 0.00125 0.00032 -0.00118 -0.00033 -0.00177 0.00082 0.00043 -0.00046 -0.00091 -0.00069 0.00089 -0.01111 -0.01369 -0.01252 -0.01327 -0.01287 -0.01274 -0.00761 -0.01328 -0.00937 0.08503 0.08823 0.08548 -0.00310 -0.00303 -0.00293 0.14483 0.14404 0.15288 -0.00315 -0.00342 -0.00313 -0.00312 -0.00339 -0.00309 -0.00320 -0.00347 -0.00317 0.01265 0.01302 0.01184 0.00989 0.01026 0.00908 0.00747 0.00783 0.00665 -0.00034 0.00037 -0.00070 -0.00013 -0.00071 -0.00222 -0.00052 0.00058 0.00002 0.00008 0.00004 -0.00121 0.00061 -0.00119 0.00008 0.00004 0.00001 -0.00011 0.00140 0.00002 0.00044 0.00013 0.00142 -0.00446 -0.00011 0.00145 0.00051 0.00240 0.00060 -0.00008 0.00908 -0.00012 -0.00003 0.00008 0.00012 -0.00013 0.00006 -0.01198 0.00795 0.00350 0.00073 -0.00210 0.00261 -0.00020 0.00010 0.00001 -0.00017 0.00008 0.00018 0.00164 0.00125 0.00032 -0.00118 -0.00033 -0.00177 0.00082 0.00043 -0.00046 -0.00091 -0.00069 0.00089 -0.01111 -0.01369 -0.01252 -0.01327 -0.01287 -0.01274 -0.00761 -0.01328 -0.00937 0.08503 0.08823 0.08548 -0.00310 -0.00303 -0.00293 0.14484 0.14401 0.15290 -0.00315 -0.00342 -0.00313 -0.00312 -0.00339 -0.00309 -0.00320 -0.00347 -0.00317 0.01264 0.01301 0.01183 0.00989 0.01026 0.00907 0.00748 0.00785 0.00667 3.44924 4.01706 3.44121 3.68677 3.04148 3.02399 2.76983 2.79017 2.85248 2.06283 2.06456 2.85398 2.05893 2.06132 2.06474 2.06607 2.06354 2.06724 2.06392 2.06489 2.05439 2.05412 1.76455 1.93949 1.87294 1.76568 2.03303 2.06815 1.75503 2.14076 2.15271 1.86946 1.88843 1.89037 1.95505 1.95014 1.90796 1.89676 1.83361 1.91101 1.95893 1.95622 1.90296 1.93303 1.90387 1.93359 1.89301 1.90377 1.89574 1.90559 1.93783 1.93181 1.89485 1.89070 1.90210 2.00310 1.86074 1.87229 1.86031 1.93525 1.93108 -3.13234 -0.89129 0.93954 1.47511 -2.75254 -0.64963 -1.34465 0.84126 3.10014 -2.73886 1.42064 -0.81549 3.09872 -1.07371 0.99273 1.97707 -2.20634 -0.16491 1.04780 3.13005 -1.06718 -1.02021 1.06204 -3.13519 3.11539 -1.08555 1.00040 3.09006 -1.10457 1.01033 1.06979 -3.12484 -1.00994 -1.07868 1.00988 3.12477 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000062 0.547787 0.141999 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.260625e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 357 A 346 A 346 551 357 61 61 1157.7337474255 23 23 23 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 -0.0260075223 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.070938 0.000000 5.657841 3.368682 0.000000 3.934391 2.125542 1.951027 0.000000 3.392882 3.024354 3.032599 1.609860 0.000000 4.374076 2.896733 3.055992 1.601400 2.469336 0.000000 3.651235 3.699210 3.526703 2.699655 1.466004 3.891171 0.000000 5.279193 4.324689 3.815477 2.702999 2.978528 1.476187 4.377094 0.000000 3.895002 4.892518 4.929688 3.943164 2.393818 4.794403 1.509455 4.961778 0.000000 4.940807 4.887050 5.066870 3.595724 3.314247 2.437397 4.643072 1.510904 4.807898 0.000000 1.825444 1.821379 4.809928 3.052116 3.281218 3.184926 4.081642 4.368145 4.793467 4.348178 0.000000 4.690367 4.230060 3.129528 2.953623 2.083347 4.253921 1.091561 4.644581 2.169075 5.155715 4.941187 0.000000 3.176774 3.254239 3.759363 2.924837 2.085374 4.265401 1.092498 5.037079 2.166502 5.313112 3.721205 1.781551 0.000000 6.154779 4.909322 4.253597 3.431371 3.998674 2.043587 5.395510 1.089214 6.041741 2.170870 5.031878 5.584654 6.016361 0.000000 5.689447 4.707541 3.448767 2.748481 2.812810 2.105929 4.017080 1.091431 4.591660 2.172647 4.982818 4.067725 4.828467 1.773992 0.000000 4.676160 5.513512 5.101139 4.205038 2.646863 4.823275 2.154441 4.662848 1.092570 4.449201 5.399152 2.509517 3.072989 5.718082 4.158102 0.000000 4.518499 5.602061 5.547888 4.798639 3.347843 5.801592 2.133673 6.010767 1.093295 5.894593 5.597944 2.501774 2.504505 7.081499 5.571829 1.773670 0.000000 3.163043 4.807748 5.508718 4.187382 2.653055 4.839304 2.154235 5.061258 1.091969 4.641343 4.317019 3.074154 2.501282 6.147347 4.910615 1.779276 1.774704 0.000000 5.918847 5.958732 5.800556 4.527238 4.152923 3.382708 5.378400 2.135585 5.368383 1.093995 5.429102 5.796548 6.159729 2.503080 2.513956 4.812018 6.419504 5.254557 0.000000 4.232720 4.680087 5.050975 3.451030 2.712138 2.729631 3.881095 2.157256 3.839764 1.091440 4.020390 4.515592 4.564245 3.075813 2.510760 3.518851 4.921087 3.593247 1.775140 0.000000 4.828167 4.868292 5.624473 4.006798 3.922952 2.671228 5.290681 2.154554 5.490902 1.092680 4.064993 5.915747 5.799375 2.511645 3.076266 5.273660 6.580698 5.154022 1.772952 1.779048 0.000000 2.376221 2.373300 5.621371 3.985293 4.360635 4.007582 5.106860 5.222517 5.804698 5.174480 1.086902 5.954973 4.635675 5.757048 5.929114 6.450366 6.554978 5.262687 6.240501 4.939405 4.714311 0.000000 2.386155 2.431593 4.858133 2.969878 3.153928 2.583814 4.244672 3.569702 4.830977 3.390531 1.086926 5.090695 4.159365 4.195596 4.320250 5.233734 5.767849 4.341723 4.458365 3.189394 3.001477 1.787110 0.000000 C5H12ClO2PS2 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9839,.0649,.2862;-.5905,-1.7834,.8212;2.3325,-1.5153,-.8316;.9007,-.4988,.0187;.1512,.5903,-.8999;1.2586,.3947,1.2985;-.3564,.2804,-2.2398;1.9544,1.6928,1.1988;-1.0378,1.5246,-2.7556;.9631,2.8109,1.4226;-1.7706,-.5697,1.4934;.489,-.0122,-2.8654;-1.0523,-.5577,-2.1578;2.7162,1.6565,1.9765;2.4452,1.7651,.2267;-.3334,2.3581,-2.8094;-1.4225,1.3308,-3.7605;-1.8733,1.8045,-2.1107;1.4944,3.7672,1.4131;.2061,2.8247,.6364;.47,2.701,2.3914;-2.3393,-1.0827,2.2646;-1.2496,.2887,1.9098; 0.6605374 0.4796157 0.4651014 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= 346 RedAO= T EigKep= 3.19D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 356 355 355 356 356 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.44582258673 -1946.44582259 1 1.942217747970e+03 -6.928845911985e+03 1.882467420797e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830890552 LenY= 2830762662 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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. 7086 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1824844447. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 60031 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.41D-14 1.39D-09 XBig12= 1.54D+02 3.30D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.41D-14 1.39D-09 XBig12= 2.13D+01 7.04D-01. 69 vectors produced by pass 2 Test12= 2.41D-14 1.39D-09 XBig12= 3.39D-01 8.50D-02. 69 vectors produced by pass 3 Test12= 2.41D-14 1.39D-09 XBig12= 2.26D-03 5.75D-03. 69 vectors produced by pass 4 Test12= 2.41D-14 1.39D-09 XBig12= 1.09D-05 3.56D-04. 54 vectors produced by pass 5 Test12= 2.41D-14 1.39D-09 XBig12= 2.13D-08 1.22D-05. 21 vectors produced by pass 6 Test12= 2.41D-14 1.39D-09 XBig12= 3.39D-11 5.77D-07. 3 vectors produced by pass 7 Test12= 2.41D-14 1.39D-09 XBig12= 3.85D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 423 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.069 -16.140 192.723 -13.796 2.295 188.156 239.097 -20.779 204.732 -19.662 3.640 198.150 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT13668.400S Wed Oct 2 18:08:20 2024 -101.55114 -88.87821 -88.81995 -77.20090 -19.16624 -19.16526 -10.26578 -10.23370 -10.23189 -10.16052 -10.15977 -9.46563 -7.96481 -7.90781 -7.23020 -7.22051 -7.22017 -6.68301 -5.92852 -5.92479 -5.91879 -5.87220 -5.86457 -5.86430 -4.84528 -4.84470 -4.84308 -1.08860 -1.04403 -0.87019 -0.80557 -0.76744 -0.76335 -0.73302 -0.65956 -0.64197 -0.63015 -0.56928 -0.53071 -0.50855 -0.48579 -0.47820 -0.46034 -0.44534 -0.43757 -0.42923 -0.41554 -0.39463 -0.38996 -0.38801 -0.38152 -0.36311 -0.35126 -0.34270 -0.32765 -0.32030 -0.31503 -0.30470 -0.28395 -0.25999 -0.25435 -0.02819 -0.02173 0.00004 0.00393 0.01603 0.01978 0.02348 0.02818 0.03550 0.03847 0.04494 0.04522 0.05483 0.05524 0.06201 0.07503 0.07533 0.07954 0.08048 0.08325 0.08634 0.08936 0.09645 0.09954 0.10776 0.11057 0.11207 0.11761 0.12018 0.12824 0.13184 0.13750 0.13876 0.14534 0.15121 0.15615 0.16022 0.16825 0.17441 0.17819 0.17930 0.18825 0.18958 0.19442 0.20248 0.20529 0.21450 0.22025 0.22853 0.23554 0.23923 0.24481 0.24865 0.26202 0.26584 0.27299 0.28172 0.28216 0.29205 0.29632 0.30423 0.31523 0.31862 0.32263 0.32826 0.33560 0.34560 0.35172 0.35682 0.36308 0.37349 0.38071 0.39439 0.39669 0.40804 0.42732 0.42921 0.44730 0.45183 0.46967 0.48106 0.48346 0.49234 0.51000 0.52566 0.53989 0.54234 0.55541 0.55981 0.56957 0.58156 0.61650 0.62063 0.62438 0.64701 0.64960 0.66079 0.66916 0.67747 0.69026 0.69644 0.69915 0.71321 0.72250 0.72563 0.72832 0.74664 0.75271 0.76737 0.78219 0.78844 0.82228 0.82754 0.83672 0.84301 0.84559 0.85467 0.86923 0.88005 0.88944 0.90197 0.90907 0.93667 0.94236 0.94671 0.96303 0.97778 0.98644 1.00003 1.02340 1.02618 1.03945 1.07127 1.07485 1.10637 1.14245 1.16057 1.17676 1.20865 1.23334 1.23537 1.25623 1.26006 1.26693 1.28974 1.29848 1.33978 1.35253 1.45879 1.46502 1.48583 1.51663 1.53837 1.54285 1.55498 1.56157 1.56616 1.58906 1.59366 1.59815 1.61637 1.62584 1.63669 1.65176 1.65634 1.66773 1.67400 1.68095 1.69223 1.71774 1.72115 1.72715 1.73846 1.76048 1.77229 1.79761 1.81378 1.83006 1.83814 1.86009 1.86189 1.87750 1.89014 1.92411 1.94147 1.95024 1.99815 2.02418 2.03369 2.06563 2.07652 2.10660 2.11736 2.16393 2.17781 2.19790 2.25876 2.29237 2.30805 2.32211 2.34126 2.37907 2.42004 2.46292 2.47124 2.47423 2.48462 2.49033 2.50163 2.51580 2.52972 2.56878 2.58664 2.59894 2.60174 2.61242 2.63421 2.64494 2.66394 2.67360 2.69239 2.75331 2.77952 2.81157 2.82930 2.83797 2.84639 2.87512 2.89436 2.90690 2.93931 2.97525 3.02083 3.07053 3.09677 3.10224 3.22339 3.25444 3.27293 3.30163 3.44611 3.69820 3.80958 3.81242 3.82130 3.82546 3.82762 3.83511 3.95165 4.00859 4.22501 4.24024 5.07402 5.08155 5.09069 5.13814 5.42585 5.49445 7.13684 7.88356 7.95797 9.75990 13.93480 13.95747 13.99833 17.31622 17.34395 17.35642 17.42046 17.43461 17.49274 23.74395 23.84052 23.86233 23.97271 23.98648 25.90296 26.06763 26.41362 49.89013 49.89761 163.26126 189.06635 189.15127 215.75193 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 Cl S S P O O C C C C C H H H H H H H H H H H H 0.077459 0.314566 -0.238097 -0.232066 -0.137309 -0.083026 -0.116903 -0.276058 -0.562041 -0.457968 -0.716017 0.211959 0.205045 0.202552 0.208109 0.166096 0.172933 0.165515 0.169816 0.169106 0.162790 0.282081 0.311459 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl S S P O O C C C C C 0.077459 0.314566 -0.238097 -0.232066 -0.137309 -0.083026 0.300100 0.134603 -0.057496 0.043744 -0.122477 0.00000 -7.51288695e-01 1.85441606e+00 4.17796031e-01 2.27068726e+02 -1.61400810e+01 1.92722922e+02 -1.37963295e+01 2.29479990e+00 1.88156047e+02 -15.8322 -8.4322 0.0021 0.0025 0.0030 7.0537 20.9037 26.8575 43.8613 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.1897 25.3040 43.5383 53.2759 79.0462 92.5545 107.0935 142.7506 151.7755 217.7873 229.6158 236.8613 259.9896 283.6797 308.2267 337.4728 367.6623 415.5402 438.9937 506.3944 613.4743 637.3073 677.7283 748.5025 774.4975 815.9183 826.6337 865.0373 931.8856 950.3666 995.0770 1018.7538 1106.3115 1119.5314 1166.5669 1173.6339 1187.6267 1282.9286 1305.7729 1309.2150 1384.8026 1393.7913 1408.2239 1418.9568 1431.6886 1461.6288 1464.4713 1475.0818 1479.4982 1501.1170 1503.3572 3035.0307 3036.8678 3054.0648 3070.8605 3098.5128 3101.6631 3107.4843 3110.3281 3110.6447 3121.1575 3136.6333 3185.6116 2.4651 5.4245 4.7088 3.3590 6.2720 2.1879 3.7147 5.0750 3.8793 3.1697 2.0604 3.6813 1.3667 2.1727 5.7267 4.4650 7.3025 6.1884 4.1508 8.7510 11.9646 8.6111 7.2359 4.5728 4.8055 1.1480 1.0925 1.4594 5.1704 4.2706 2.6209 3.1574 2.0258 2.0648 1.5132 1.5961 1.0223 1.1146 1.1019 1.0945 1.2067 1.2097 1.2964 1.3006 1.0724 1.0381 1.0370 1.0542 1.0579 1.0814 1.0843 1.0355 1.0349 1.0574 1.0622 1.1065 1.0998 1.1020 1.0564 1.1030 1.1077 1.1085 1.1148 0.0005 0.0020 0.0053 0.0056 0.0231 0.0110 0.0251 0.0609 0.0527 0.0886 0.0640 0.1217 0.0544 0.1030 0.3205 0.2996 0.5816 0.6296 0.4713 1.3222 2.6530 2.0607 1.9582 1.5095 1.6983 0.4503 0.4399 0.6434 2.6455 2.2726 1.5290 1.9307 1.4608 1.5248 1.2133 1.2953 0.8496 1.0809 1.1069 1.1053 1.3634 1.3846 1.5147 1.5429 1.2951 1.3066 1.3104 1.3515 1.3643 1.4357 1.4438 5.6200 5.6232 5.8110 5.9018 6.2593 6.2337 6.2695 6.0212 6.2885 6.3575 6.4256 6.6655 0.3708 1.2972 6.9849 0.8874 4.4923 2.8111 5.5839 3.6675 2.0205 0.6889 12.6414 8.3301 2.0859 13.0786 13.9506 1.1656 15.6230 7.1539 41.9990 145.3745 404.7711 48.5256 68.2515 178.8809 252.9495 4.8030 2.3482 18.8439 591.7437 328.9160 299.3071 223.3491 12.6936 17.6988 11.5221 29.2784 0.9678 78.0677 9.6107 2.9649 3.3448 1.4595 25.4749 25.7395 8.1604 13.1827 14.7778 2.4019 3.3933 10.7409 13.4912 15.7666 21.2474 27.4862 25.1866 1.3185 40.9129 33.6058 1.0870 5.3714 54.8445 43.6925 11.7373 0.02 0.04 0.00 0.01 0.02 0.01 -0.00 -0.04 -0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.04 0.02 0.02 -0.05 0.00 -0.05 -0.04 -0.06 0.06 -0.07 0.00 -0.06 -0.06 -0.07 -0.02 0.28 0.02 0.04 0.00 0.00 -0.07 -0.03 0.00 -0.05 -0.02 0.13 0.02 -0.26 -0.30 0.19 -0.18 0.00 -0.06 -0.08 0.00 -0.09 -0.06 0.00 -0.05 -0.07 -0.13 0.01 0.24 -0.27 0.01 0.48 0.18 -0.14 0.40 0.02 0.05 0.01 0.03 0.04 -0.01 -0.11 -0.17 -0.14 0.01 0.06 0.08 -0.04 0.01 -0.01 -0.01 0.03 0.02 -0.03 0.02 0.03 0.04 0.04 -0.00 -0.03 0.02 0.03 0.17 -0.03 -0.04 -0.08 0.01 0.05 0.30 0.06 0.13 -0.06 0.08 -0.06 -0.02 0.06 0.02 0.00 -0.00 0.02 0.27 -0.13 -0.14 0.04 -0.03 -0.10 -0.11 0.03 0.06 -0.08 0.01 0.05 -0.08 -0.03 0.06 0.39 0.01 0.09 0.19 0.15 0.23 0.42 0.07 0.19 -0.02 0.15 0.01 -0.11 0.17 -0.19 0.01 0.07 0.07 -0.03 -0.04 -0.10 0.07 0.11 0.07 -0.04 0.03 -0.02 -0.03 -0.01 -0.07 -0.16 0.03 0.01 -0.03 -0.10 -0.05 0.06 -0.08 0.08 -0.09 -0.17 -0.12 0.24 0.07 0.09 -0.03 -0.10 0.01 -0.01 -0.09 -0.04 0.02 -0.13 -0.00 0.03 -0.23 0.10 0.10 -0.12 0.10 -0.14 -0.13 -0.16 -0.09 -0.24 -0.10 -0.11 -0.18 -0.13 0.39 -0.02 0.14 0.26 0.22 0.06 0.18 0.11 0.07 -0.05 -0.19 -0.07 -0.02 -0.17 0.13 -0.06 -0.08 0.10 0.00 -0.01 0.02 -0.02 0.02 -0.01 -0.03 0.01 -0.01 -0.04 -0.01 -0.02 -0.04 0.03 -0.02 -0.01 0.01 -0.03 0.00 0.00 -0.04 0.29 0.12 -0.17 0.05 0.03 0.01 -0.00 -0.04 0.06 -0.03 -0.21 0.04 -0.19 0.16 -0.02 0.03 -0.02 -0.07 -0.04 -0.00 -0.06 0.48 -0.04 -0.19 0.31 0.12 -0.18 0.31 0.35 -0.24 0.08 0.02 -0.01 0.01 0.06 0.04 0.08 0.04 0.03 0.04 -0.05 0.08 -0.01 -0.03 0.03 0.22 0.07 -0.16 0.04 -0.08 0.12 -0.03 0.09 -0.04 -0.06 -0.02 0.03 -0.17 -0.06 0.07 -0.05 0.01 0.01 -0.23 -0.05 0.10 -0.01 -0.01 -0.04 0.05 0.06 -0.00 0.03 0.02 0.00 -0.03 -0.09 0.01 -0.29 -0.29 0.11 -0.41 0.11 0.17 0.04 -0.03 -0.09 -0.07 -0.04 -0.07 0.25 -0.11 -0.09 -0.01 0.06 0.02 0.13 0.32 -0.01 0.06 0.00 -0.05 -0.02 0.02 0.05 0.09 0.05 0.04 -0.18 -0.14 -0.14 -0.07 -0.15 0.17 0.05 -0.00 0.01 0.00 -0.03 0.05 -0.05 0.01 -0.01 -0.05 -0.00 0.01 -0.06 -0.01 0.01 -0.05 0.02 -0.00 0.19 0.08 -0.10 -0.01 -0.00 -0.06 -0.00 0.01 -0.01 0.03 0.03 -0.02 -0.02 -0.06 0.05 0.34 0.36 -0.02 0.36 -0.08 -0.33 0.03 -0.01 -0.11 -0.08 -0.03 -0.09 -0.18 0.18 0.27 0.23 0.10 -0.11 -0.18 -0.29 -0.11 0.05 0.01 -0.08 -0.03 0.03 0.04 0.09 0.06 0.02 -0.06 -0.09 -0.00 -0.03 -0.08 0.11 -0.00 0.00 0.01 -0.01 -0.04 -0.07 0.07 -0.06 0.15 0.00 -0.02 -0.00 0.05 -0.03 -0.03 -0.05 0.06 -0.04 -0.07 0.07 -0.00 -0.03 0.04 -0.21 -0.04 0.15 0.15 0.04 0.07 -0.04 -0.03 -0.09 -0.01 -0.13 0.06 -0.09 -0.11 0.11 0.00 0.13 0.05 -0.36 -0.22 0.01 -0.31 0.01 0.11 0.14 -0.15 0.26 0.17 0.05 0.16 0.26 0.06 0.06 -0.22 -0.14 0.04 0.13 0.26 0.14 0.08 -0.05 -0.15 -0.07 -0.04 -0.13 0.06 -0.09 0.06 0.01 -0.08 -0.02 0.03 0.16 0.18 -0.03 0.01 -0.09 0.02 -0.09 -0.10 0.08 0.02 -0.09 0.03 0.03 -0.04 0.03 -0.01 -0.09 -0.15 0.05 -0.02 0.05 -0.01 -0.11 -0.05 0.03 0.15 -0.05 0.10 0.03 0.08 0.05 -0.06 -0.09 0.12 -0.03 -0.28 -0.18 -0.13 -0.23 0.02 0.01 0.22 0.18 0.06 -0.01 -0.04 -0.11 -0.02 -0.06 -0.09 -0.30 -0.19 -0.26 0.13 0.23 -0.02 0.08 0.09 0.29 0.08 0.11 0.19 -0.22 0.04 -0.03 0.00 0.02 0.02 0.11 0.08 -0.01 0.05 -0.03 -0.04 -0.09 -0.02 -0.08 -0.13 -0.14 -0.01 -0.07 -0.06 0.05 -0.14 -0.05 -0.07 0.11 -0.05 0.13 0.02 -0.01 -0.02 0.04 0.10 0.15 0.02 -0.09 0.09 -0.20 -0.08 0.05 -0.20 -0.17 -0.16 0.22 0.11 -0.04 0.19 -0.03 0.12 0.10 -0.09 0.27 0.01 -0.02 0.07 0.09 0.07 -0.06 0.28 0.16 0.15 -0.12 -0.22 -0.11 -0.08 0.15 0.29 0.15 0.16 0.20 -0.16 0.10 -0.07 0.01 -0.02 -0.00 -0.10 -0.07 -0.01 0.03 -0.04 0.01 0.02 -0.00 0.08 0.05 -0.09 -0.02 0.07 0.01 0.02 0.05 -0.05 -0.05 -0.01 -0.01 -0.02 -0.04 0.01 0.01 -0.02 0.19 0.14 -0.02 0.01 0.00 0.07 0.01 0.02 0.09 -0.01 -0.04 -0.05 -0.10 -0.11 -0.04 -0.02 -0.02 -0.13 -0.02 -0.12 -0.01 -0.00 0.03 -0.05 0.02 -0.00 -0.38 -0.18 -0.17 0.16 0.24 0.25 0.13 0.29 0.33 0.18 0.31 0.19 -0.26 0.01 -0.01 -0.00 -0.01 0.03 0.07 0.01 0.04 -0.00 -0.02 0.01 -0.02 0.12 0.07 -0.07 -0.02 -0.05 0.02 0.04 0.05 -0.04 -0.00 -0.08 -0.01 -0.03 0.01 -0.04 -0.01 -0.09 -0.02 -0.08 -0.04 0.07 0.01 0.04 -0.08 0.06 0.04 0.02 0.02 -0.06 -0.04 -0.03 -0.10 -0.03 -0.00 -0.05 -0.45 -0.40 -0.17 0.13 0.21 0.18 0.19 -0.08 -0.05 -0.33 -0.17 -0.30 0.13 0.19 0.07 0.10 -0.12 -0.11 -0.01 -0.13 -0.05 0.16 0.02 -0.01 -0.00 0.03 0.03 -0.01 0.02 -0.01 0.14 -0.03 0.05 -0.04 -0.12 0.07 0.02 0.16 -0.07 -0.03 -0.10 0.07 -0.01 0.10 -0.05 -0.02 -0.08 0.04 -0.16 -0.02 -0.17 -0.01 -0.01 -0.03 0.01 -0.07 0.05 0.04 -0.10 0.08 -0.02 0.10 -0.01 -0.01 0.11 -0.01 -0.01 -0.15 0.12 0.12 0.31 0.03 -0.30 -0.34 -0.08 -0.45 -0.18 -0.09 -0.03 -0.04 -0.31 -0.00 0.00 -0.25 -0.01 -0.02 -0.08 -0.02 -0.05 -0.03 0.07 0.03 -0.02 0.00 -0.04 -0.01 -0.01 -0.00 0.03 0.02 -0.03 -0.01 0.01 -0.00 0.03 0.03 0.03 -0.01 -0.01 0.05 0.03 0.02 0.00 -0.00 -0.10 -0.00 -0.01 -0.01 -0.00 -0.03 -0.00 0.01 0.02 0.02 0.07 0.06 0.04 0.07 0.00 -0.00 0.07 0.01 -0.16 -0.08 -0.00 -0.14 0.01 -0.04 -0.27 -0.21 -0.14 0.09 0.13 0.10 0.12 0.05 -0.05 0.52 0.22 0.30 -0.21 -0.28 -0.37 -0.18 0.02 0.05 0.04 0.04 0.02 -0.02 0.05 -0.04 -0.00 -0.07 0.05 0.00 0.01 0.03 -0.03 0.00 -0.01 -0.00 0.16 0.06 -0.05 -0.05 -0.01 0.01 -0.05 -0.04 0.05 -0.03 -0.03 -0.05 0.01 -0.02 0.03 -0.00 -0.01 -0.01 -0.05 0.00 0.08 -0.16 -0.17 -0.03 -0.12 0.03 0.22 0.02 -0.02 -0.10 -0.09 -0.05 -0.08 -0.03 0.05 0.49 0.46 0.16 -0.17 -0.27 -0.21 -0.26 0.04 -0.03 0.14 0.05 0.10 -0.06 -0.07 -0.10 -0.05 -0.07 -0.04 0.04 -0.07 -0.01 0.13 -0.11 0.09 -0.01 0.21 -0.06 0.08 -0.01 -0.05 -0.01 0.02 -0.00 -0.02 0.09 0.15 0.06 -0.20 -0.04 0.07 -0.01 0.09 0.12 -0.12 -0.12 -0.11 -0.04 -0.01 -0.08 0.01 -0.03 -0.02 0.06 -0.02 -0.14 -0.06 0.00 0.10 -0.02 0.11 0.23 0.01 -0.11 -0.23 -0.27 -0.20 -0.19 -0.12 0.06 -0.04 0.19 -0.16 -0.14 -0.21 -0.03 -0.29 0.14 -0.11 0.21 0.08 0.22 -0.09 -0.10 -0.14 -0.09 0.08 0.00 -0.12 0.04 0.01 -0.18 -0.01 0.00 0.00 0.13 0.12 -0.06 -0.11 0.05 0.04 -0.04 0.08 0.01 -0.04 -0.08 -0.07 -0.08 0.02 0.03 0.03 -0.16 -0.06 0.05 -0.09 -0.05 0.10 -0.05 0.18 -0.01 -0.17 -0.02 0.02 -0.01 -0.03 0.04 -0.14 -0.06 0.02 -0.16 -0.08 0.10 -0.09 -0.10 -0.02 -0.13 -0.09 0.20 -0.12 0.33 -0.03 0.26 0.18 0.22 -0.10 0.36 -0.14 -0.10 0.09 0.02 -0.21 -0.05 -0.05 -0.34 -0.06 0.03 -0.12 -0.09 -0.07 -0.00 0.06 0.05 -0.04 0.01 0.01 0.25 -0.06 0.13 -0.13 -0.06 0.09 -0.03 -0.07 -0.23 -0.02 0.19 -0.16 -0.03 0.01 0.02 0.04 0.11 -0.12 -0.09 -0.02 0.01 -0.02 -0.01 0.01 0.03 -0.01 -0.12 -0.00 0.12 0.15 0.14 0.23 0.08 -0.02 -0.06 -0.08 -0.10 -0.06 -0.16 -0.12 -0.04 0.00 -0.02 -0.19 -0.06 -0.18 0.05 0.05 0.08 -0.01 0.16 -0.05 -0.01 0.00 0.16 -0.00 0.00 0.11 -0.00 -0.15 -0.31 -0.10 -0.30 -0.03 0.40 0.00 -0.01 0.00 0.03 0.06 -0.05 -0.03 0.01 -0.04 0.09 -0.02 0.20 0.04 -0.22 -0.08 0.03 -0.04 0.28 -0.11 0.07 -0.19 -0.02 -0.01 -0.03 -0.13 0.13 -0.18 0.00 0.01 -0.01 -0.00 0.01 -0.00 -0.15 0.10 -0.25 -0.15 0.10 -0.26 0.14 0.13 -0.19 -0.23 -0.15 -0.15 -0.16 0.15 -0.23 -0.10 0.04 -0.18 -0.17 0.14 -0.23 0.07 -0.02 0.13 0.06 0.14 -0.07 -0.07 -0.06 -0.06 0.01 -0.05 -0.04 -0.04 0.01 0.05 0.00 -0.00 0.00 -0.05 -0.04 0.00 0.02 -0.04 -0.05 0.08 0.02 0.07 -0.00 -0.02 0.04 -0.21 0.25 -0.06 0.00 0.05 0.05 0.19 0.04 -0.01 -0.03 0.02 -0.04 -0.01 -0.18 -0.01 0.00 0.01 0.01 -0.01 0.06 0.03 -0.00 0.05 0.01 0.13 -0.08 0.04 0.22 0.01 0.00 -0.06 0.05 -0.11 0.01 -0.10 -0.03 -0.07 0.05 -0.10 -0.42 0.04 0.03 -0.01 -0.52 -0.01 0.00 -0.45 -0.03 -0.00 0.07 0.04 0.04 0.01 -0.05 -0.01 0.01 -0.02 -0.13 -0.13 0.07 0.06 -0.10 -0.03 0.16 0.30 -0.09 -0.15 0.12 -0.05 -0.02 -0.06 0.27 -0.03 -0.12 -0.14 -0.04 -0.05 -0.03 0.04 -0.03 0.06 0.01 -0.02 -0.02 0.04 -0.04 0.06 0.04 -0.09 -0.05 0.00 -0.13 -0.08 0.16 0.08 -0.23 -0.28 -0.19 -0.16 0.15 -0.11 0.23 -0.08 0.29 0.05 0.15 -0.08 0.23 0.08 -0.06 0.06 0.04 0.08 -0.05 -0.03 -0.04 -0.05 -0.01 0.20 0.17 0.13 -0.00 -0.13 -0.06 0.03 -0.08 -0.07 -0.00 0.01 -0.24 0.16 0.14 0.35 0.01 -0.12 0.04 -0.22 0.06 -0.01 -0.04 -0.20 0.02 0.08 0.12 -0.13 -0.12 -0.02 -0.01 0.02 -0.02 0.00 -0.02 -0.00 0.20 -0.13 0.24 -0.02 0.11 0.04 -0.00 0.08 0.01 -0.19 -0.16 0.04 -0.02 0.00 0.05 -0.10 0.08 -0.18 0.10 -0.27 -0.01 -0.12 0.08 -0.18 0.24 -0.16 -0.06 -0.03 0.16 0.03 0.04 0.14 0.03 0.05 -0.04 0.19 0.13 -0.04 0.14 -0.13 0.06 -0.17 0.09 -0.05 -0.09 0.07 -0.04 -0.04 -0.12 -0.02 0.04 -0.00 0.04 -0.01 0.00 0.01 0.03 -0.00 -0.01 -0.02 0.04 0.04 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.20 0.01 0.61 0.01 -0.02 -0.00 -0.00 -0.01 0.00 0.04 0.03 0.00 0.03 0.01 -0.00 0.01 -0.01 0.03 -0.02 0.04 0.00 0.02 -0.02 0.03 -0.08 0.05 0.02 0.00 -0.05 -0.00 -0.01 -0.04 -0.01 0.04 0.02 0.49 0.14 0.14 0.43 -0.04 0.02 -0.03 -0.13 0.16 0.09 0.04 -0.02 -0.02 -0.08 -0.02 0.02 0.00 0.02 -0.00 -0.01 -0.00 0.03 -0.00 -0.00 -0.01 0.04 0.04 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.47 -0.37 -0.15 0.00 -0.02 0.00 -0.01 0.00 0.00 0.04 0.03 -0.00 0.01 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.02 0.00 0.01 -0.02 0.02 -0.07 0.05 0.01 0.01 -0.04 -0.01 -0.01 -0.03 -0.01 0.35 -0.41 -0.27 0.25 -0.32 0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.05 -0.03 -0.03 -0.00 0.10 0.20 -0.01 0.05 -0.01 0.08 0.06 -0.23 -0.01 -0.03 -0.05 -0.19 -0.18 -0.04 -0.01 0.01 -0.02 -0.00 -0.10 -0.01 0.02 -0.02 -0.01 0.01 -0.04 -0.02 -0.01 -0.03 -0.02 -0.42 -0.15 0.18 0.13 -0.04 0.13 0.01 -0.00 0.05 -0.06 0.14 -0.02 0.03 -0.01 0.05 0.46 -0.35 -0.05 -0.11 0.30 0.10 0.15 0.11 0.09 0.02 0.04 0.03 0.03 -0.01 -0.04 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.05 0.03 0.03 0.13 -0.18 0.05 -0.08 0.30 0.05 -0.03 0.01 -0.01 -0.05 -0.12 -0.20 0.02 0.02 -0.00 -0.04 0.00 -0.08 -0.00 0.01 0.00 0.01 0.02 0.01 0.04 -0.14 -0.07 0.02 -0.15 -0.05 -0.01 0.00 0.02 0.05 0.02 0.01 0.13 -0.11 0.27 -0.27 0.63 -0.10 0.19 -0.09 0.25 -0.06 0.04 0.01 -0.01 -0.03 0.01 0.01 -0.03 0.00 -0.01 -0.09 -0.07 -0.03 -0.01 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 -0.01 0.00 -0.01 -0.02 0.04 -0.00 0.00 0.00 0.01 0.03 -0.08 0.00 -0.00 0.00 -0.01 0.02 -0.04 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.34 0.17 0.28 0.46 -0.20 0.13 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.03 0.03 0.20 -0.30 0.25 0.26 0.35 -0.32 0.11 -0.00 -0.01 -0.01 -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 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.06 -0.02 0.03 -0.00 -0.00 0.00 -0.04 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.05 0.50 -0.07 0.33 -0.36 -0.12 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.34 -0.33 0.02 0.16 0.06 -0.07 -0.02 0.44 -0.17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.10 0.15 -0.03 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.13 -0.39 -0.56 -0.21 0.02 0.66 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 -0.04 -0.07 -0.13 0.06 -0.03 0.10 0.13 0.34 0.17 -0.02 -0.02 -0.06 -0.15 -0.08 0.06 -0.01 0.00 -0.02 0.04 -0.18 -0.03 0.00 -0.01 0.01 0.02 -0.03 0.02 -0.01 -0.02 0.02 -0.06 0.48 0.02 -0.11 0.07 0.08 0.00 -0.01 0.01 -0.03 0.06 -0.02 0.01 -0.03 0.02 0.48 -0.42 -0.04 -0.00 0.17 0.02 0.13 0.05 0.04 0.03 -0.02 0.02 0.03 -0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.05 0.08 -0.04 0.18 -0.12 0.30 -0.02 -0.04 -0.05 -0.00 -0.13 -0.10 0.03 -0.04 -0.02 -0.09 0.09 -0.14 -0.01 0.08 0.01 0.00 0.01 -0.01 0.15 -0.18 0.16 0.11 -0.17 0.15 0.02 -0.17 -0.02 0.05 -0.06 -0.01 0.01 0.02 0.13 -0.29 0.58 -0.16 0.08 0.03 0.11 -0.24 0.20 0.03 -0.02 -0.08 0.01 -0.06 -0.05 -0.03 -0.03 0.00 -0.04 -0.03 0.01 0.03 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 -0.02 -0.00 -0.08 -0.11 -0.01 0.04 -0.04 0.06 -0.00 0.27 0.00 -0.04 0.04 -0.05 0.05 -0.19 -0.02 -0.00 0.00 -0.00 0.06 -0.07 0.09 0.07 -0.06 0.09 -0.09 0.26 0.08 -0.06 0.38 -0.01 -0.01 0.02 0.06 -0.11 0.23 -0.06 0.03 0.04 0.04 0.50 -0.43 -0.12 0.14 0.10 -0.09 0.13 0.12 0.05 -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 -0.00 0.00 -0.01 -0.01 -0.06 -0.02 -0.17 0.04 0.06 0.04 0.15 -0.08 0.26 -0.01 -0.09 0.01 -0.10 0.11 -0.13 -0.02 0.05 -0.00 0.00 -0.00 0.00 0.15 -0.18 0.28 0.22 -0.16 0.25 0.05 -0.02 -0.03 -0.01 -0.15 0.00 -0.04 0.09 0.16 -0.27 0.57 -0.14 0.08 0.15 0.10 -0.11 0.09 0.04 -0.06 0.00 0.04 -0.02 -0.03 -0.01 0.02 -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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.03 0.01 0.01 -0.00 0.00 -0.00 0.21 -0.07 -0.03 0.00 -0.00 -0.00 -0.20 -0.01 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.22 -0.00 -0.04 0.19 -0.03 -0.05 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.33 -0.28 -0.06 -0.16 0.54 0.00 -0.13 0.52 0.12 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 0.01 0.00 0.01 -0.05 -0.01 0.00 -0.00 0.00 -0.06 0.21 0.03 -0.01 -0.00 0.00 0.02 -0.18 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 0.21 0.05 -0.04 0.21 0.05 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.22 -0.31 0.40 -0.18 0.38 -0.10 0.33 -0.26 0.35 -0.01 0.01 0.01 -0.00 -0.01 0.00 0.01 -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 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.02 0.02 0.00 0.00 0.00 0.14 0.05 -0.07 -0.00 -0.00 -0.01 -0.10 -0.04 0.05 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.19 -0.35 -0.35 -0.04 0.27 0.46 -0.03 -0.02 0.01 0.03 0.02 0.01 0.24 -0.32 0.00 0.22 0.08 -0.10 -0.06 0.39 -0.09 -0.00 0.00 -0.02 0.02 -0.01 -0.01 -0.03 0.02 -0.00 0.01 -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 0.01 -0.00 0.00 0.01 -0.01 -0.01 -0.07 0.01 0.00 -0.01 0.03 0.00 0.17 -0.01 -0.00 0.01 -0.01 0.01 -0.13 0.00 0.00 -0.00 -0.01 -0.03 -0.03 -0.01 0.02 0.03 0.40 0.26 -0.17 -0.46 -0.22 -0.08 0.02 -0.02 -0.01 0.02 -0.00 -0.01 -0.01 0.03 -0.01 0.04 -0.02 0.26 -0.31 0.21 0.17 0.35 -0.24 0.04 -0.05 0.03 -0.01 0.05 -0.03 0.02 -0.01 -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 -0.00 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 0.01 -0.02 -0.01 0.01 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 -0.01 0.02 -0.01 -0.01 -0.02 0.02 -0.00 -0.55 0.39 -0.16 0.56 -0.42 0.17 -0.01 0.00 -0.01 -0.00 0.00 0.01 -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 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.06 -0.01 -0.01 -0.00 -0.01 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 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.58 -0.39 0.18 0.53 -0.40 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 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.07 0.00 -0.00 0.00 0.03 -0.02 0.05 -0.03 0.02 -0.04 -0.00 0.67 0.03 0.04 -0.66 -0.03 0.01 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.00 -0.09 0.17 -0.13 -0.08 -0.17 0.11 -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 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.07 -0.02 0.03 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.34 -0.23 0.56 -0.31 0.22 -0.50 -0.00 -0.06 -0.00 -0.00 0.06 0.00 0.13 -0.19 0.00 0.09 0.03 -0.04 -0.05 0.21 -0.05 -0.00 0.00 0.01 -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 -0.00 -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 -0.02 -0.01 -0.00 0.00 -0.00 0.02 -0.08 -0.01 -0.00 0.00 -0.00 0.08 -0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.07 0.53 0.11 -0.08 0.52 -0.02 0.01 -0.01 0.01 0.01 -0.02 -0.00 0.00 -0.01 0.01 -0.37 0.21 0.05 -0.14 0.23 0.19 -0.20 0.25 -0.11 0.01 0.02 0.02 -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 0.01 0.01 0.02 -0.00 -0.00 0.00 0.03 -0.03 0.05 -0.00 -0.00 -0.00 0.04 -0.10 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.17 0.17 -0.32 -0.25 0.17 -0.34 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.33 0.22 -0.13 -0.17 0.48 -0.01 -0.04 0.33 -0.26 -0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.01 0.01 -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 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.04 -0.08 -0.01 -0.00 0.00 -0.00 -0.05 0.12 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.40 0.08 -0.03 0.43 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.45 -0.17 -0.07 0.04 -0.43 -0.08 0.07 -0.43 0.01 0.01 0.02 0.02 -0.01 -0.01 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 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 -0.06 0.07 -0.07 0.00 -0.00 -0.00 0.06 -0.06 0.07 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.22 -0.16 0.42 0.30 -0.17 0.44 -0.00 0.01 0.01 -0.01 0.01 -0.00 -0.18 0.11 -0.30 -0.11 0.37 0.05 -0.17 0.09 -0.30 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.01 0.01 -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 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.07 0.01 -0.01 0.02 0.02 -0.01 0.02 0.01 -0.03 -0.01 0.01 -0.03 0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.21 0.49 0.44 -0.31 -0.14 0.63 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -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 -0.01 0.00 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.02 0.02 0.04 0.01 -0.01 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.07 -0.04 0.69 -0.03 -0.47 -0.01 0.12 0.51 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 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.04 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.05 -0.00 0.01 -0.04 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.16 0.07 -0.49 0.60 0.24 -0.27 0.24 -0.12 0.41 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -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 0.03 -0.03 -0.01 -0.00 -0.00 -0.00 -0.05 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.22 0.05 0.23 -0.28 0.05 -0.15 -0.01 0.01 0.01 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.25 0.12 -0.01 0.41 0.17 -0.42 0.51 0.04 0.29 0.00 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 0.00 -0.00 -0.00 -0.00 -0.02 0.03 -0.02 -0.00 0.00 0.00 -0.00 -0.04 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.28 0.05 0.22 -0.19 -0.08 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.35 0.29 0.38 0.14 -0.25 -0.02 0.32 0.51 0.16 0.01 -0.00 0.00 -0.01 -0.01 0.01 -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 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.07 -0.02 0.01 0.00 -0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.42 0.17 -0.44 0.53 0.17 0.31 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.14 0.06 0.01 0.20 0.07 -0.20 0.25 0.01 0.14 -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 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.07 -0.04 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.33 0.54 0.15 -0.34 0.29 0.47 0.01 0.00 -0.01 0.01 0.00 0.00 -0.15 0.13 0.16 0.06 -0.12 -0.01 0.13 0.21 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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.04 -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 -0.00 0.01 -0.02 -0.02 0.00 0.01 0.01 0.03 0.02 -0.01 -0.02 0.31 0.55 -0.01 -0.34 -0.00 -0.36 -0.26 -0.07 0.52 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.04 -0.02 -0.00 0.00 0.00 -0.00 0.00 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 -0.39 -0.44 0.03 0.21 0.11 0.54 0.42 -0.13 -0.33 -0.02 -0.03 0.00 0.02 0.00 0.02 0.01 0.00 -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 -0.06 -0.02 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.50 0.15 0.36 0.49 0.57 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.05 0.01 -0.03 -0.02 -0.07 0.03 -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 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 0.00 -0.03 -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 -0.34 0.02 -0.37 -0.36 -0.05 0.75 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.07 0.12 -0.00 0.02 -0.00 0.03 0.06 0.01 -0.13 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.03 0.00 -0.00 0.00 0.06 0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 0.46 -0.16 -0.33 0.29 0.35 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.31 -0.37 0.02 -0.02 -0.01 -0.09 -0.33 0.12 0.27 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 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 -0.06 -0.05 0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.15 -0.01 0.15 0.05 0.01 -0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.33 0.60 0.00 0.05 -0.01 0.07 0.30 0.06 -0.60 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 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 -0.02 -0.05 -0.08 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.01 -0.03 0.12 0.14 -0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.28 0.32 -0.03 0.28 0.13 0.73 -0.30 0.09 0.22 0.00 0.01 -0.00 0.02 -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 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 -0.02 -0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.00 0.03 -0.01 -0.00 0.03 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.03 0.00 -0.06 0.00 -0.06 0.02 0.00 -0.03 -0.38 -0.34 0.49 0.34 0.55 0.25 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -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 0.00 0.00 0.00 -0.04 -0.02 -0.07 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.26 0.01 -0.27 0.11 0.01 -0.22 -0.01 -0.01 0.00 -0.01 -0.00 -0.02 0.01 -0.00 -0.01 0.14 0.26 -0.01 0.53 -0.01 0.55 -0.15 -0.04 0.28 -0.05 -0.04 0.06 0.04 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 -0.05 -0.02 0.03 0.00 -0.00 0.00 -0.06 -0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.39 -0.13 -0.28 0.25 0.31 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.30 0.36 -0.02 -0.04 -0.02 -0.08 0.45 -0.16 -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 -0.03 0.01 -0.08 -0.00 0.00 0.00 -0.01 -0.00 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.52 -0.04 0.54 -0.21 -0.02 0.41 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 0.06 -0.01 0.27 -0.01 0.27 -0.12 -0.03 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 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.06 -0.08 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 -0.00 -0.00 0.37 0.33 -0.49 0.34 0.56 0.27 17 16 16 15 8 8 6 6 6 6 6 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 17 16 16 15 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 31.97207 31.97207 30.97376 15.99491 15.99491 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 233.97049 2732.23179 3762.88994 3880.31762 0.99804 0.04494 0.04347 -0.04687 0.99791 0.0445 -0.04138 -0.04645 0.99806 asymmetric 1 0.03170 0.02302 0.02232 0.66054 0.47962 0.46510 460053.9 27.61 36.41 62.64 76.65 113.73 133.17 154.08 205.39 218.37 313.35 330.37 340.79 374.07 408.15 443.47 485.55 528.98 597.87 631.61 728.59 882.65 916.94 975.10 1076.93 1114.33 1173.92 1189.34 1244.60 1340.78 1367.37 1431.69 1465.76 1591.74 1610.76 1678.43 1688.60 1708.73 1845.85 1878.72 1883.67 1992.42 2005.35 2026.12 2041.56 2059.88 2102.96 2107.05 2122.31 2128.67 2159.77 2163.00 4366.73 4369.38 4394.12 4418.28 4458.07 4462.60 4470.98 4475.07 4475.52 4490.65 4512.92 4583.38 0.175225 0.190619 0.191563 0.129201 -1946.270597 -1946.255203 -1946.254259 -1946.316621 119.615 51.584 131.251 0.000 0.000 0.000 0.889 2.981 42.252 0.889 2.981 32.056 117.838 45.622 56.944 1 0.593 1.986 6.716 2 0.593 1.985 6.167 3 0.595 1.980 5.091 4 0.596 1.976 4.692 5 0.600 1.963 3.914 6 0.602 1.954 3.605 7 0.606 1.944 3.321 8 0.616 1.910 2.767 9 0.619 1.901 2.650 10 0.646 1.814 1.977 11 0.652 1.796 1.882 12 0.656 1.784 1.826 13 0.668 1.746 1.662 14 0.682 1.704 1.511 15 0.698 1.658 1.372 16 0.718 1.601 1.224 17 0.740 1.539 1.090 18 0.779 1.436 0.907 19 0.799 1.385 0.830 20 0.862 1.236 0.642 21 0.973 1.003 0.427 0.372820e-59 -59.428501 -136.839180 0.147724e+22 21.169452 48.744464 0.117221e-73 -73.930995 -170.232407 1 0.107949e+02 1.033217 2.379071 2 0.818433e+01 0.912983 2.102221 3 0.475085e+01 0.676771 1.558323 4 0.387896e+01 0.588715 1.355566 5 0.260574e+01 0.415930 0.957715 6 0.222044e+01 0.346440 0.797707 7 0.191362e+01 0.281856 0.648997 8 0.142334e+01 0.153310 0.353010 9 0.133529e+01 0.125575 0.289148 10 0.909080e+00 -0.041398 -0.095322 11 0.857917e+00 -0.066555 -0.153248 12 0.829006e+00 -0.081442 -0.187528 13 0.747078e+00 -0.126634 -0.291586 14 0.676419e+00 -0.169784 -0.390942 15 0.614116e+00 -0.211750 -0.487572 16 0.551098e+00 -0.258771 -0.595843 17 0.495968e+00 -0.304547 -0.701244 18 0.423992e+00 -0.372642 -0.858040 19 0.394104e+00 -0.404389 -0.931140 20 0.322708e+00 -0.491190 -1.131006 21 0.240021e+00 -0.619751 -1.427030 0.464470e+07 6.666958 15.351237 1 0.113064e+02 1.053326 2.425373 2 0.869959e+01 0.939499 2.163276 3 0.527709e+01 0.722394 1.663374 4 0.441105e+01 0.644542 1.484112 5 0.315327e+01 0.498762 1.148441 6 0.277604e+01 0.443426 1.021026 7 0.247786e+01 0.394077 0.907397 8 0.200861e+01 0.302896 0.697444 9 0.192583e+01 0.284618 0.655358 10 0.153751e+01 0.186818 0.430164 11 0.149299e+01 0.174056 0.400778 12 0.146812e+01 0.166761 0.383981 13 0.139896e+01 0.145805 0.335728 14 0.134116e+01 0.127479 0.293532 15 0.129192e+01 0.111236 0.256130 16 0.124412e+01 0.094861 0.218425 17 0.120426e+01 0.080721 0.185866 18 0.115557e+01 0.062795 0.144592 19 0.113665e+01 0.055625 0.128082 20 0.109510e+01 0.039453 0.090843 21 0.105463e+01 0.023098 0.053186 0.100000e+01 0.000000 0.000000 0.140668e+09 8.148196 18.761914 0.226099e+07 6.354299 14.631314 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9096 4.7135 1.0619 5.1953 -105.4870 -97.8315 -86.1412 11.7224 1.4692 -0.5898 -9.0004 -1.3449 10.3454 11.7224 1.4692 -0.5898 -4.3506 35.8247 -5.1827 -1.7171 23.0945 15.7851 -21.5693 12.2705 11.1066 10.5386 -1906.7166 -1214.2241 -1041.5726 69.5463 31.4020 61.4974 8.2997 4.1464 -11.9952 -494.8047 -455.8381 -380.9187 -7.5008 11.4745 27.1086 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1946.4458226 1.79E-9 5.894E-5 0.1752253 0.1906191 -1946.2552035 -1946.2542593 -1946.3166211 4.9267763,6.4685513,-11.3953276,-0.3013706,-2.7825,-4.89833 C01 [X(C5H12Cl1O2P1S2)] 0.8012942 -0.1892265 -1.8708201 -0.2610831 -0.1168938 -0.1698863 -0.2345405 -0.5676085 -0.5638716 -0.1868577 -0.2315369 -0.6802951 -0.5276642 0.1556421 -0.2441876 0.106579 -0.3324098 0.1126416 -0.4633616 -0.0104964 -0.7340951 -0.7013102 0.0652726 -0.3110768 0.0441656 -0.58372 0.2531348 -0.225754 0.0974801 -1.6530904 2.7748847 -0.1922782 0.4587772 0.168902 2.5444 -0.5699142 0.1003602 0.0250252 3.6673379 -0.9545151 -0.1040454 -0.0634403 -0.086316 -2.3018229 -0.37678 0.0929769 -0.53989 -1.2284101 -2.2202839 -0.3799209 0.6183635 -0.3828034 -1.0738324 0.3683776 0.7396283 0.3175812 -1.3235429 0.4754847 0.3866479 0.063247 0.1760767 1.3587555 0.1779932 0.0059677 -0.1037277 0.3632014 1.3548107 0.1320736 -0.5089576 -0.1844381 0.370665 0.0864984 -0.3899444 0.0268519 0.6104186 0.0975723 -0.0061361 0.0261261 -0.0051013 -0.094497 -0.0905697 0.016137 -0.0959252 0.0141257 -0.0503643 -0.0527513 0.0653901 0.0109007 0.0887282 -0.0421965 0.1002126 -0.0482201 -0.1367464 -0.0401789 0.2287991 0.1313809 0.4195568 0.5959141 0.8019408 0.3825898 0.4788545 1.1300833 0.0566806 -0.0088583 -0.0956165 -0.0181291 -0.0214199 -0.0107738 -0.0444197 0.0935718 -0.0974211 -0.1258526 -0.0238563 0.034269 0.0872064 -0.0238993 -0.0487689 0.0144492 0.0030189 0.0833227 -0.0670885 -0.0650965 0.0282669 -0.0940573 -0.0506589 -0.087268 0.0047146 -0.0733576 0.0262927 -0.0121004 -0.0006307 0.0394211 0.0961978 -0.0153623 0.0947526 -0.0301171 0.103653 -0.0288158 -0.1631781 0.0532439 0.0377525 0.0084811 0.0951264 -0.0245073 -0.0047903 -0.0424726 0.0647954 0.0713126 -0.0915394 0.0378936 -0.0830156 -0.116581 0.0024893 0.0403382 0.0108662 0.0726703 0.0649399 0.0499423 -0.0709887 0.0483593 0.0623301 0.0943381 -0.0511016 0.0295486 -0.1133937 -0.1359303 0.0260516 0.0643829 0.0367871 0.1234574 -0.0198336 0.0748449 0.007057 0.0422003 0.0565346 -0.1033846 -0.0528781 -0.1050277 -0.0578035 -0.0664542 -0.0141451 -0.0396186 0.0357671 0.0820335 0.0830498 -0.0677326 0.0831636 -0.0712109 0.1062734 -0.0255478 0.0696256 -0.0132125 0.117369 0.0066021 -0.0276003 -0.0121764 0.0137835 -0.0907187 -0.1228825 -0.0262711 -0.0697157 0.107927 -0.0419337 0.0070941 -0.0807704 0.0576661 -0.1067833 -0.0132974 -0.0516179 -0.0314765 193.0369154|-2.8194399|185.2471652|18.3579841|1.0427693|229.6636139 0.000032037 0.000042029 0.000031573 0.000142117 0.000010125 0.000071407 0.000003410 -0.000001432 0.000006049 -0.000048113 -0.000135179 -0.000167553 -0.000087557 0.000042378 0.000073972 -0.000102969 0.000091698 0.000145803 0.000025996 0.000109201 0.000050543 -0.000083458 -0.000104083 -0.000022080 -0.000024731 0.000006519 0.000006371 0.000052671 -0.000001414 -0.000022204 0.000068329 -0.000092245 -0.000104039 -0.000004411 -0.000025620 0.000023112 -0.000008147 -0.000013675 -0.000009875 0.000080796 0.000004751 0.000001973 0.000013653 0.000040157 -0.000055818 0.000000456 0.000008713 -0.000007381 0.000002652 -0.000019591 -0.000006858 0.000006003 -0.000014413 -0.000012712 -0.000006303 0.000015225 0.000037480 0.000029033 0.000006979 -0.000047765 -0.000002454 -0.000002593 0.000025279 -0.000107558 0.000076088 -0.000063056 0.000018548 -0.000043616 0.000045779 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9736,-.3551,-2.1472;-1.5796,1.054,.5527;.6084,-.0241,2.8762;.3521,.2684,.9643;.5632,-1.0097,.0086;1.2844,1.3418,.2273;-.0628,-2.3084,.2745;2.6912,1.0698,-.1277;.3209,-3.2272,-.86;2.7944,.8259,-1.6152;-1.5252,1.178,-1.2636;.3021,-2.6722,1.2368;-1.1442,-2.1632,.3296;3.2302,1.9646,.1809;3.0527,.221,.4555;1.406,-3.3427,-.9149;-.124,-4.2111,-.6891;-.0453,-2.84,-1.8131;3.8462,.69,-1.8834;2.2425,-.0707,-1.903;2.4045,1.6801,-2.174;-2.2614,1.9259,-1.5467;-.5346,1.469,-1.6033; Gaussian 16 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9736,-.3551,-2.1472;-1.5796,1.054,.5527;.6084,-.0241,2.8762;.3521,.2684,.9643;.5632,-1.0097,.0086;1.2844,1.3418,.2273;-.0628,-2.3084,.2745;2.6912,1.0698,-.1277;.3209,-3.2272,-.86;2.7944,.8259,-1.6152;-1.5252,1.178,-1.2636;.3021,-2.6722,1.2368;-1.1442,-2.1632,.3296;3.2302,1.9646,.1809;3.0527,.221,.4555;1.406,-3.3427,-.9149;-.124,-4.2111,-.6891;-.0453,-2.84,-1.8131;3.8462,.69,-1.8834;2.2425,-.0707,-1.903;2.4045,1.6801,-2.174;-2.2614,1.9259,-1.5467;-.5346,1.469,-1.6033; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insectic #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 Chlormephos CONF124 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 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 357 A 346 A 346 551 357 61 61 1157.7337474255 23 23 23 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 -0.0260075223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.070938 0.000000 5.657841 3.368682 0.000000 3.934391 2.125542 1.951027 0.000000 3.392882 3.024354 3.032599 1.609860 0.000000 4.374076 2.896733 3.055992 1.601400 2.469336 0.000000 3.651235 3.699210 3.526703 2.699655 1.466004 3.891171 0.000000 5.279193 4.324689 3.815477 2.702999 2.978528 1.476187 4.377094 0.000000 3.895002 4.892518 4.929688 3.943164 2.393818 4.794403 1.509455 4.961778 0.000000 4.940807 4.887050 5.066870 3.595724 3.314247 2.437397 4.643072 1.510904 4.807898 0.000000 1.825444 1.821379 4.809928 3.052116 3.281218 3.184926 4.081642 4.368145 4.793467 4.348178 0.000000 4.690367 4.230060 3.129528 2.953623 2.083347 4.253921 1.091561 4.644581 2.169075 5.155715 4.941187 0.000000 3.176774 3.254239 3.759363 2.924837 2.085374 4.265401 1.092498 5.037079 2.166502 5.313112 3.721205 1.781551 0.000000 6.154779 4.909322 4.253597 3.431371 3.998674 2.043587 5.395510 1.089214 6.041741 2.170870 5.031878 5.584654 6.016361 0.000000 5.689447 4.707541 3.448767 2.748481 2.812810 2.105929 4.017080 1.091431 4.591660 2.172647 4.982818 4.067725 4.828467 1.773992 0.000000 4.676160 5.513512 5.101139 4.205038 2.646863 4.823275 2.154441 4.662848 1.092570 4.449201 5.399152 2.509517 3.072989 5.718082 4.158102 0.000000 4.518499 5.602061 5.547888 4.798639 3.347843 5.801592 2.133673 6.010767 1.093295 5.894593 5.597944 2.501774 2.504505 7.081499 5.571829 1.773670 0.000000 3.163043 4.807748 5.508718 4.187382 2.653055 4.839304 2.154235 5.061258 1.091969 4.641343 4.317019 3.074154 2.501282 6.147347 4.910615 1.779276 1.774704 0.000000 5.918847 5.958732 5.800556 4.527238 4.152923 3.382708 5.378400 2.135585 5.368383 1.093995 5.429102 5.796548 6.159729 2.503080 2.513956 4.812018 6.419504 5.254557 0.000000 4.232720 4.680087 5.050975 3.451030 2.712138 2.729631 3.881095 2.157256 3.839764 1.091440 4.020390 4.515592 4.564245 3.075813 2.510760 3.518851 4.921087 3.593247 1.775140 0.000000 4.828167 4.868292 5.624473 4.006798 3.922952 2.671228 5.290681 2.154554 5.490902 1.092680 4.064993 5.915747 5.799375 2.511645 3.076266 5.273660 6.580698 5.154022 1.772952 1.779048 0.000000 2.376221 2.373300 5.621371 3.985293 4.360635 4.007582 5.106860 5.222517 5.804698 5.174480 1.086902 5.954973 4.635675 5.757048 5.929114 6.450366 6.554978 5.262687 6.240501 4.939405 4.714311 0.000000 2.386155 2.431593 4.858133 2.969878 3.153928 2.583814 4.244672 3.569702 4.830977 3.390531 1.086926 5.090695 4.159365 4.195596 4.320250 5.233734 5.767849 4.341723 4.458365 3.189394 3.001477 1.787110 0.000000 C5H12ClO2PS2 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9839,.0649,.2862;-.5905,-1.7834,.8212;2.3325,-1.5153,-.8316;.9007,-.4988,.0187;.1512,.5903,-.8999;1.2586,.3947,1.2985;-.3564,.2804,-2.2398;1.9544,1.6928,1.1988;-1.0378,1.5246,-2.7556;.9631,2.8109,1.4226;-1.7706,-.5697,1.4934;.489,-.0122,-2.8654;-1.0523,-.5577,-2.1578;2.7162,1.6565,1.9765;2.4452,1.7651,.2267;-.3334,2.3581,-2.8094;-1.4225,1.3308,-3.7605;-1.8733,1.8045,-2.1107;1.4944,3.7672,1.4131;.2061,2.8247,.6364;.47,2.701,2.3914;-2.3393,-1.0827,2.2646;-1.2496,.2887,1.9098; 0.6605374 0.4796157 0.4651014 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= 346 RedAO= T EigKep= 3.19D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 356 355 355 356 356 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.44582258674 -1946.44582259 1 1.942217745715e+03 -6.928845911048e+03 1.882467422115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830890552 LenY= 2830762662 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. PT476.200S Wed Oct 2 18:09:27 2024 -101.55114 -88.87821 -88.81995 -77.20090 -19.16624 -19.16526 -10.26578 -10.23370 -10.23189 -10.16052 -10.15977 -9.46563 -7.96481 -7.90781 -7.23020 -7.22051 -7.22017 -6.68301 -5.92852 -5.92479 -5.91879 -5.87220 -5.86457 -5.86430 -4.84528 -4.84470 -4.84308 -1.08860 -1.04403 -0.87019 -0.80557 -0.76744 -0.76335 -0.73302 -0.65956 -0.64197 -0.63015 -0.56928 -0.53071 -0.50855 -0.48579 -0.47820 -0.46034 -0.44534 -0.43757 -0.42923 -0.41554 -0.39463 -0.38996 -0.38801 -0.38152 -0.36311 -0.35126 -0.34270 -0.32765 -0.32030 -0.31503 -0.30470 -0.28395 -0.25999 -0.25435 -0.02819 -0.02173 0.00004 0.00393 0.01603 0.01978 0.02348 0.02818 0.03550 0.03847 0.04494 0.04522 0.05483 0.05524 0.06201 0.07503 0.07533 0.07954 0.08048 0.08325 0.08634 0.08936 0.09645 0.09954 0.10776 0.11057 0.11207 0.11761 0.12018 0.12824 0.13184 0.13750 0.13876 0.14534 0.15121 0.15615 0.16022 0.16825 0.17441 0.17819 0.17930 0.18825 0.18958 0.19442 0.20248 0.20529 0.21450 0.22025 0.22853 0.23554 0.23923 0.24481 0.24865 0.26202 0.26584 0.27299 0.28172 0.28216 0.29205 0.29632 0.30423 0.31523 0.31862 0.32263 0.32826 0.33560 0.34560 0.35172 0.35682 0.36308 0.37349 0.38071 0.39439 0.39669 0.40804 0.42732 0.42921 0.44730 0.45183 0.46967 0.48106 0.48346 0.49234 0.51000 0.52566 0.53989 0.54234 0.55541 0.55981 0.56957 0.58156 0.61650 0.62063 0.62438 0.64701 0.64960 0.66079 0.66916 0.67747 0.69026 0.69644 0.69915 0.71321 0.72250 0.72563 0.72832 0.74664 0.75271 0.76737 0.78219 0.78844 0.82228 0.82754 0.83672 0.84301 0.84559 0.85467 0.86923 0.88005 0.88944 0.90197 0.90907 0.93667 0.94236 0.94671 0.96303 0.97778 0.98644 1.00003 1.02340 1.02618 1.03945 1.07127 1.07485 1.10637 1.14245 1.16057 1.17676 1.20865 1.23334 1.23537 1.25623 1.26006 1.26693 1.28974 1.29848 1.33978 1.35253 1.45879 1.46502 1.48583 1.51663 1.53837 1.54285 1.55498 1.56157 1.56616 1.58906 1.59366 1.59815 1.61637 1.62584 1.63669 1.65176 1.65634 1.66773 1.67400 1.68095 1.69223 1.71774 1.72115 1.72715 1.73846 1.76048 1.77229 1.79761 1.81378 1.83006 1.83814 1.86009 1.86189 1.87750 1.89014 1.92411 1.94147 1.95024 1.99815 2.02418 2.03369 2.06563 2.07652 2.10660 2.11736 2.16393 2.17781 2.19790 2.25876 2.29237 2.30805 2.32211 2.34126 2.37907 2.42004 2.46292 2.47124 2.47423 2.48462 2.49033 2.50163 2.51580 2.52972 2.56878 2.58664 2.59894 2.60174 2.61242 2.63421 2.64494 2.66394 2.67360 2.69239 2.75331 2.77952 2.81157 2.82930 2.83797 2.84639 2.87512 2.89436 2.90690 2.93931 2.97525 3.02083 3.07053 3.09677 3.10224 3.22339 3.25444 3.27293 3.30163 3.44611 3.69820 3.80958 3.81242 3.82130 3.82546 3.82762 3.83511 3.95165 4.00859 4.22501 4.24024 5.07402 5.08155 5.09069 5.13814 5.42585 5.49445 7.13684 7.88356 7.95797 9.75990 13.93480 13.95747 13.99833 17.31622 17.34395 17.35642 17.42046 17.43461 17.49274 23.74395 23.84052 23.86233 23.97271 23.98648 25.90296 26.06763 26.41362 49.89013 49.89761 163.26126 189.06635 189.15127 215.75193 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 Cl S S P O O C C C C C H H H H H H H H H H H H 0.077459 0.314566 -0.238097 -0.232067 -0.137308 -0.083027 -0.116903 -0.276058 -0.562041 -0.457967 -0.716017 0.211958 0.205045 0.202552 0.208109 0.166096 0.172933 0.165515 0.169816 0.169106 0.162790 0.282081 0.311459 -0.00000 -1.9096 4.7135 1.0619 5.1953 -105.4870 -97.8315 -86.1412 11.7225 1.4692 -0.5898 -9.0004 -1.3449 10.3453 11.7225 1.4692 -0.5898 -4.3506 35.8247 -5.1827 -1.7171 23.0945 15.7851 -21.5693 12.2705 11.1066 10.5386 -1906.7166 -1214.2242 -1041.5727 69.5463 31.4020 61.4974 8.2997 4.1464 -11.9951 -494.8047 -455.8381 -380.9187 -7.5008 11.4745 27.1086 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 APULGAR 2024-10-02T00:00:00.000 0 Wavefunction ChlormephosCONF124 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.4458226 RMSD=2.367e-09 Dipole=0.8012943,-0.1892269,-1.8708208 Quadrupole=4.9267791,6.4685497,-11.3953288,-0.3013716,-2.7825,-4.8983293 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -1.9736271118 -0.3550727336 -2.14723623 0 -1.5795686089 1.0540392035 0.5527229236 0 0.6084255185 -0.0240606244 2.8761691146 0 0.3521044353 0.2684340792 0.9642976338 0 0.5632129639 -1.0097208897 0.0085762065 0 1.2844052798 1.3418028218 0.2272914088 0 -0.0627820019 -2.3084128593 0.2744672425 0 2.6912308667 1.0698465864 -0.1276868129 0 0.3209301243 -3.2271997577 -0.8600152327 0 2.7943701283 0.8259077524 -1.6151967772 0 -1.525242423 1.1780333148 -1.2636179963 0 0.3021478295 -2.6721704232 1.2367621572 0 -1.1441849793 -2.1632129295 0.3295654249 0 3.2302148873 1.964635699 0.1809147789 0 3.0526665211 0.221040669 0.4555070646 0 1.4059910916 -3.3427073812 -0.9148848198 0 -0.1239524338 -4.2111477676 -0.6890783685 0 -0.0453434348 -2.8400073362 -1.8130748119 0 3.8462472018 0.6899996338 -1.8833564933 0 2.2424561955 -0.070653657 -1.902964986 0 2.4045456143 1.6801377832 -2.1740148507 0 -2.2613698515 1.9259281338 -1.5466836235 0 -0.5345999051 1.468958888 -1.6033216509 Gaussian 16 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9736,-.3551,-2.1472;-1.5796,1.054,.5527;.6084,-.0241,2.8762;.3521,.2684,.9643;.5632,-1.0097,.0086;1.2844,1.3418,.2273;-.0628,-2.3084,.2745;2.6912,1.0698,-.1277;.3209,-3.2272,-.86;2.7944,.8259,-1.6152;-1.5252,1.178,-1.2636;.3021,-2.6722,1.2368;-1.1442,-2.1632,.3296;3.2302,1.9646,.1809;3.0527,.221,.4555;1.406,-3.3427,-.9149;-.124,-4.2111,-.6891;-.0453,-2.84,-1.8131;3.8462,.69,-1.8834;2.2425,-.0707,-1.903;2.4045,1.6801,-2.174;-2.2614,1.9259,-1.5467;-.5346,1.469,-1.6033; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insectic #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 Chlormephos CONF124 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 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 357 A 346 A 346 551 357 61 61 1157.7337474255 23 23 23 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 -0.0260075223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.070938 0.000000 5.657841 3.368682 0.000000 3.934391 2.125542 1.951027 0.000000 3.392882 3.024354 3.032599 1.609860 0.000000 4.374076 2.896733 3.055992 1.601400 2.469336 0.000000 3.651235 3.699210 3.526703 2.699655 1.466004 3.891171 0.000000 5.279193 4.324689 3.815477 2.702999 2.978528 1.476187 4.377094 0.000000 3.895002 4.892518 4.929688 3.943164 2.393818 4.794403 1.509455 4.961778 0.000000 4.940807 4.887050 5.066870 3.595724 3.314247 2.437397 4.643072 1.510904 4.807898 0.000000 1.825444 1.821379 4.809928 3.052116 3.281218 3.184926 4.081642 4.368145 4.793467 4.348178 0.000000 4.690367 4.230060 3.129528 2.953623 2.083347 4.253921 1.091561 4.644581 2.169075 5.155715 4.941187 0.000000 3.176774 3.254239 3.759363 2.924837 2.085374 4.265401 1.092498 5.037079 2.166502 5.313112 3.721205 1.781551 0.000000 6.154779 4.909322 4.253597 3.431371 3.998674 2.043587 5.395510 1.089214 6.041741 2.170870 5.031878 5.584654 6.016361 0.000000 5.689447 4.707541 3.448767 2.748481 2.812810 2.105929 4.017080 1.091431 4.591660 2.172647 4.982818 4.067725 4.828467 1.773992 0.000000 4.676160 5.513512 5.101139 4.205038 2.646863 4.823275 2.154441 4.662848 1.092570 4.449201 5.399152 2.509517 3.072989 5.718082 4.158102 0.000000 4.518499 5.602061 5.547888 4.798639 3.347843 5.801592 2.133673 6.010767 1.093295 5.894593 5.597944 2.501774 2.504505 7.081499 5.571829 1.773670 0.000000 3.163043 4.807748 5.508718 4.187382 2.653055 4.839304 2.154235 5.061258 1.091969 4.641343 4.317019 3.074154 2.501282 6.147347 4.910615 1.779276 1.774704 0.000000 5.918847 5.958732 5.800556 4.527238 4.152923 3.382708 5.378400 2.135585 5.368383 1.093995 5.429102 5.796548 6.159729 2.503080 2.513956 4.812018 6.419504 5.254557 0.000000 4.232720 4.680087 5.050975 3.451030 2.712138 2.729631 3.881095 2.157256 3.839764 1.091440 4.020390 4.515592 4.564245 3.075813 2.510760 3.518851 4.921087 3.593247 1.775140 0.000000 4.828167 4.868292 5.624473 4.006798 3.922952 2.671228 5.290681 2.154554 5.490902 1.092680 4.064993 5.915747 5.799375 2.511645 3.076266 5.273660 6.580698 5.154022 1.772952 1.779048 0.000000 2.376221 2.373300 5.621371 3.985293 4.360635 4.007582 5.106860 5.222517 5.804698 5.174480 1.086902 5.954973 4.635675 5.757048 5.929114 6.450366 6.554978 5.262687 6.240501 4.939405 4.714311 0.000000 2.386155 2.431593 4.858133 2.969878 3.153928 2.583814 4.244672 3.569702 4.830977 3.390531 1.086926 5.090695 4.159365 4.195596 4.320250 5.233734 5.767849 4.341723 4.458365 3.189394 3.001477 1.787110 0.000000 C5H12ClO2PS2 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9839,.0649,.2862;-.5905,-1.7834,.8212;2.3325,-1.5153,-.8316;.9007,-.4988,.0187;.1512,.5903,-.8999;1.2586,.3947,1.2985;-.3564,.2804,-2.2398;1.9544,1.6928,1.1988;-1.0378,1.5246,-2.7556;.9631,2.8109,1.4226;-1.7706,-.5697,1.4934;.489,-.0122,-2.8654;-1.0523,-.5577,-2.1578;2.7162,1.6565,1.9765;2.4452,1.7651,.2267;-.3334,2.3581,-2.8094;-1.4225,1.3308,-3.7605;-1.8733,1.8045,-2.1107;1.4944,3.7672,1.4131;.2061,2.8247,.6364;.47,2.701,2.3914;-2.3393,-1.0827,2.2646;-1.2496,.2887,1.9098; 0.6605374 0.4796157 0.4651014 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= 346 RedAO= T EigKep= 3.19D-05 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 356 355 355 356 356 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.44582258674 -1946.44582259 1 1.942217745715e+03 -6.928845911048e+03 1.882467422115e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830890552 LenY= 2830762662 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1343 241.48 0.0014 0.000 59 62 -0.10814 61 62 0.62495 61 63 0.29389 -1946.25714175 2 Singlet-A 5.3853 230.23 0.0156 0.000 60 62 0.63214 60 63 0.29352 3 Singlet-A 5.4743 226.48 0.0222 0.000 59 62 0.18665 60 63 0.10132 61 62 -0.25037 61 63 0.60281 61 64 0.10111 4 Singlet-A 5.6969 217.63 0.0448 0.000 60 62 -0.29140 60 63 0.60343 61 64 -0.11407 5 Singlet-A 5.8234 212.91 0.0037 0.000 59 62 0.63460 59 63 0.14347 61 62 0.17832 61 63 -0.13999 6 Singlet-A 6.0524 204.85 0.0607 0.000 59 62 -0.11510 59 63 0.12794 60 64 -0.20319 60 65 0.15931 60 66 -0.17667 61 64 0.56250 61 66 0.13856 61 67 0.10620 7 Singlet-A 6.1000 203.25 0.0310 0.000 60 64 0.29091 60 66 0.13306 61 64 0.25345 61 65 0.49744 61 66 -0.21112 61 69 -0.12069 8 Singlet-A 6.1660 201.08 0.0692 0.000 60 64 0.54255 60 65 0.17009 60 69 -0.11966 61 65 -0.30556 61 66 0.14349 9 Singlet-A 6.2244 199.19 0.0270 0.000 59 62 -0.10607 59 63 0.65229 60 65 -0.13588 10 Singlet-A 6.4026 193.65 0.0694 0.000 58 62 0.16633 59 63 0.12203 59 64 0.10592 60 65 0.43689 60 66 -0.28667 61 64 -0.21898 61 65 0.21693 61 66 0.11958 61 69 -0.12501 PT7127.900S Wed Oct 2 18:26:52 2024 -101.55114 -88.87821 -88.81995 -77.20090 -19.16624 -19.16526 -10.26578 -10.23370 -10.23189 -10.16052 -10.15977 -9.46563 -7.96481 -7.90781 -7.23020 -7.22051 -7.22017 -6.68301 -5.92852 -5.92479 -5.91879 -5.87220 -5.86457 -5.86430 -4.84528 -4.84470 -4.84308 -1.08860 -1.04403 -0.87019 -0.80557 -0.76744 -0.76335 -0.73302 -0.65956 -0.64197 -0.63015 -0.56928 -0.53071 -0.50855 -0.48579 -0.47820 -0.46034 -0.44534 -0.43757 -0.42923 -0.41554 -0.39463 -0.38996 -0.38801 -0.38152 -0.36311 -0.35126 -0.34270 -0.32765 -0.32030 -0.31503 -0.30470 -0.28395 -0.25999 -0.25435 -0.02819 -0.02173 0.00004 0.00393 0.01603 0.01978 0.02348 0.02818 0.03550 0.03847 0.04494 0.04522 0.05483 0.05524 0.06201 0.07503 0.07533 0.07954 0.08048 0.08325 0.08634 0.08936 0.09645 0.09954 0.10776 0.11057 0.11207 0.11761 0.12018 0.12824 0.13184 0.13750 0.13876 0.14534 0.15121 0.15615 0.16022 0.16825 0.17441 0.17819 0.17930 0.18825 0.18958 0.19442 0.20248 0.20529 0.21450 0.22025 0.22853 0.23554 0.23923 0.24481 0.24865 0.26202 0.26584 0.27299 0.28172 0.28216 0.29205 0.29632 0.30423 0.31523 0.31862 0.32263 0.32826 0.33560 0.34560 0.35172 0.35682 0.36308 0.37349 0.38071 0.39439 0.39669 0.40804 0.42732 0.42921 0.44730 0.45183 0.46967 0.48106 0.48346 0.49234 0.51000 0.52566 0.53989 0.54234 0.55541 0.55981 0.56957 0.58156 0.61650 0.62063 0.62438 0.64701 0.64960 0.66079 0.66916 0.67747 0.69026 0.69644 0.69915 0.71321 0.72250 0.72563 0.72832 0.74664 0.75271 0.76737 0.78219 0.78844 0.82228 0.82754 0.83672 0.84301 0.84559 0.85467 0.86923 0.88005 0.88944 0.90197 0.90907 0.93667 0.94236 0.94671 0.96303 0.97778 0.98644 1.00003 1.02340 1.02618 1.03945 1.07127 1.07485 1.10637 1.14245 1.16057 1.17676 1.20865 1.23334 1.23537 1.25623 1.26006 1.26693 1.28974 1.29848 1.33978 1.35253 1.45879 1.46502 1.48583 1.51663 1.53837 1.54285 1.55498 1.56157 1.56616 1.58906 1.59366 1.59815 1.61637 1.62584 1.63669 1.65176 1.65634 1.66773 1.67400 1.68095 1.69223 1.71774 1.72115 1.72715 1.73846 1.76048 1.77229 1.79761 1.81378 1.83006 1.83814 1.86009 1.86189 1.87750 1.89014 1.92411 1.94147 1.95024 1.99815 2.02418 2.03369 2.06563 2.07652 2.10660 2.11736 2.16393 2.17781 2.19790 2.25876 2.29237 2.30805 2.32211 2.34126 2.37907 2.42004 2.46292 2.47124 2.47423 2.48462 2.49033 2.50163 2.51580 2.52972 2.56878 2.58664 2.59894 2.60174 2.61242 2.63421 2.64494 2.66394 2.67360 2.69239 2.75331 2.77952 2.81157 2.82930 2.83797 2.84639 2.87512 2.89436 2.90690 2.93931 2.97525 3.02083 3.07053 3.09677 3.10224 3.22339 3.25444 3.27293 3.30163 3.44611 3.69820 3.80958 3.81242 3.82130 3.82546 3.82762 3.83511 3.95165 4.00859 4.22501 4.24024 5.07402 5.08155 5.09069 5.13814 5.42585 5.49445 7.13684 7.88356 7.95797 9.75990 13.93480 13.95747 13.99833 17.31622 17.34395 17.35642 17.42046 17.43461 17.49274 23.74395 23.84052 23.86233 23.97271 23.98648 25.90296 26.06763 26.41362 49.89013 49.89761 163.26126 189.06635 189.15127 215.75193 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 Cl S S P O O C C C C C H H H H H H H H H H H H 0.077459 0.314566 -0.238097 -0.232067 -0.137308 -0.083027 -0.116903 -0.276058 -0.562041 -0.457967 -0.716017 0.211958 0.205045 0.202552 0.208109 0.166096 0.172933 0.165515 0.169816 0.169106 0.162790 0.282081 0.311459 -0.00000 -1.9096 4.7135 1.0619 5.1953 -105.4870 -97.8315 -86.1412 11.7225 1.4692 -0.5898 -9.0004 -1.3449 10.3453 11.7225 1.4692 -0.5898 -4.3506 35.8247 -5.1827 -1.7171 23.0945 15.7851 -21.5693 12.2705 11.1066 10.5386 -1906.7166 -1214.2242 -1041.5727 69.5463 31.4020 61.4974 8.2997 4.1464 -11.9951 -494.8047 -455.8381 -380.9187 -7.5008 11.4745 27.1086 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 APULGAR 2024-10-02T00:00:00.000 0 Electronic spectrum Chlormephos CONF124 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.4458226 RMSD=2.364e-09 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -1.9736271118 -0.3550727336 -2.14723623 0 -1.5795686089 1.0540392035 0.5527229236 0 0.6084255185 -0.0240606244 2.8761691146 0 0.3521044353 0.2684340792 0.9642976338 0 0.5632129639 -1.0097208897 0.0085762065 0 1.2844052798 1.3418028218 0.2272914088 0 -0.0627820019 -2.3084128593 0.2744672425 0 2.6912308667 1.0698465864 -0.1276868129 0 0.3209301243 -3.2271997577 -0.8600152327 0 2.7943701283 0.8259077524 -1.6151967772 0 -1.525242423 1.1780333148 -1.2636179963 0 0.3021478295 -2.6721704232 1.2367621572 0 -1.1441849793 -2.1632129295 0.3295654249 0 3.2302148873 1.964635699 0.1809147789 0 3.0526665211 0.221040669 0.4555070646 0 1.4059910916 -3.3427073812 -0.9148848198 0 -0.1239524338 -4.2111477676 -0.6890783685 0 -0.0453434348 -2.8400073362 -1.8130748119 0 3.8462472018 0.6899996338 -1.8833564933 0 2.2424561955 -0.070653657 -1.902964986 0 2.4045456143 1.6801377832 -2.1740148507 0 -2.2613698515 1.9259281338 -1.5466836235 0 -0.5345999051 1.468958888 -1.6033216509 Gaussian 16 2-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(C5H12ClO2PS2)] 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9736,-.3551,-2.1472;-1.5796,1.054,.5527;.6084,-.0241,2.8762;.3521,.2684,.9643;.5632,-1.0097,.0086;1.2844,1.3418,.2273;-.0628,-2.3084,.2745;2.6912,1.0698,-.1277;.3209,-3.2272,-.86;2.7944,.8259,-1.6152;-1.5252,1.178,-1.2636;.3021,-2.6722,1.2368;-1.1442,-2.1632,.3296;3.2302,1.9646,.1809;3.0527,.221,.4555;1.406,-3.3427,-.9149;-.124,-4.2111,-.6891;-.0453,-2.84,-1.8131;3.8462,.69,-1.8834;2.2425,-.0707,-1.903;2.4045,1.6801,-2.174;-2.2614,1.9259,-1.5467;-.5346,1.469,-1.6033; oldchk=/home/proyectos/herbicida/NuevosCalculos/Insecticides_unique/G1_insectic #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 Chlormephos CONF124 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 35 32 32 31 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 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 3 0 0 1 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 635 A 569 A 569 829 635 61 61 1157.7337474255 23 23 23 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 -0.0260075223 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.070938 0.000000 5.657841 3.368682 0.000000 3.934391 2.125542 1.951027 0.000000 3.392882 3.024354 3.032599 1.609860 0.000000 4.374076 2.896733 3.055992 1.601400 2.469336 0.000000 3.651235 3.699210 3.526703 2.699655 1.466004 3.891171 0.000000 5.279193 4.324689 3.815477 2.702999 2.978528 1.476187 4.377094 0.000000 3.895002 4.892518 4.929688 3.943164 2.393818 4.794403 1.509455 4.961778 0.000000 4.940807 4.887050 5.066870 3.595724 3.314247 2.437397 4.643072 1.510904 4.807898 0.000000 1.825444 1.821379 4.809928 3.052116 3.281218 3.184926 4.081642 4.368145 4.793467 4.348178 0.000000 4.690367 4.230060 3.129528 2.953623 2.083347 4.253921 1.091561 4.644581 2.169075 5.155715 4.941187 0.000000 3.176774 3.254239 3.759363 2.924837 2.085374 4.265401 1.092498 5.037079 2.166502 5.313112 3.721205 1.781551 0.000000 6.154779 4.909322 4.253597 3.431371 3.998674 2.043587 5.395510 1.089214 6.041741 2.170870 5.031878 5.584654 6.016361 0.000000 5.689447 4.707541 3.448767 2.748481 2.812810 2.105929 4.017080 1.091431 4.591660 2.172647 4.982818 4.067725 4.828467 1.773992 0.000000 4.676160 5.513512 5.101139 4.205038 2.646863 4.823275 2.154441 4.662848 1.092570 4.449201 5.399152 2.509517 3.072989 5.718082 4.158102 0.000000 4.518499 5.602061 5.547888 4.798639 3.347843 5.801592 2.133673 6.010767 1.093295 5.894593 5.597944 2.501774 2.504505 7.081499 5.571829 1.773670 0.000000 3.163043 4.807748 5.508718 4.187382 2.653055 4.839304 2.154235 5.061258 1.091969 4.641343 4.317019 3.074154 2.501282 6.147347 4.910615 1.779276 1.774704 0.000000 5.918847 5.958732 5.800556 4.527238 4.152923 3.382708 5.378400 2.135585 5.368383 1.093995 5.429102 5.796548 6.159729 2.503080 2.513956 4.812018 6.419504 5.254557 0.000000 4.232720 4.680087 5.050975 3.451030 2.712138 2.729631 3.881095 2.157256 3.839764 1.091440 4.020390 4.515592 4.564245 3.075813 2.510760 3.518851 4.921087 3.593247 1.775140 0.000000 4.828167 4.868292 5.624473 4.006798 3.922952 2.671228 5.290681 2.154554 5.490902 1.092680 4.064993 5.915747 5.799375 2.511645 3.076266 5.273660 6.580698 5.154022 1.772952 1.779048 0.000000 2.376221 2.373300 5.621371 3.985293 4.360635 4.007582 5.106860 5.222517 5.804698 5.174480 1.086902 5.954973 4.635675 5.757048 5.929114 6.450366 6.554978 5.262687 6.240501 4.939405 4.714311 0.000000 2.386155 2.431593 4.858133 2.969878 3.153928 2.583814 4.244672 3.569702 4.830977 3.390531 1.086926 5.090695 4.159365 4.195596 4.320250 5.233734 5.767849 4.341723 4.458365 3.189394 3.001477 1.787110 0.000000 C5H12ClO2PS2 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 0 222.60906099999994 AuxInfo=1/0/N:7;8;9;10;11;1;5;6;4;2;3;12;13;14;15;16;17;18;19;20;21;22;23/rA:23nCl0S0S0P0O0O0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9839,.0649,.2862;-.5905,-1.7834,.8212;2.3325,-1.5153,-.8316;.9007,-.4988,.0187;.1512,.5903,-.8999;1.2586,.3947,1.2985;-.3564,.2804,-2.2398;1.9544,1.6928,1.1988;-1.0378,1.5246,-2.7556;.9631,2.8109,1.4226;-1.7706,-.5697,1.4934;.489,-.0122,-2.8654;-1.0523,-.5577,-2.1578;2.7162,1.6565,1.9765;2.4452,1.7651,.2267;-.3334,2.3581,-2.8094;-1.4225,1.3308,-3.7605;-1.8733,1.8045,-2.1107;1.4944,3.7672,1.4131;.2061,2.8247,.6364;.47,2.701,2.3914;-2.3393,-1.0827,2.2646;-1.2496,.2887,1.9098; 0.6605374 0.4796157 0.4651014 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= 569 RedAO= T EigKep= 1.98D-05 NBF= 569 NBsUse= 569 1.00D-06 EigRej= -1.00D+00 NBFU= 569 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= 628 626 627 628 628 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1946.44898232670 -1946.51138101313 -0.062398686436 -1946.50812789125 0.003253121886 -1946.51379315083 -0.005665259581 -1946.51388178939 -0.000088638561 -1946.51388594734 -0.000004157953 -1946.51388658084 -0.000000633497 -1946.51388662201 -0.000000041168 -1946.51388662601 -0.000000004001 -1946.51388662622 -0.000000000216 -1946.51388662634 -0.000000000112 -1946.51388663 11 1.941987229212e+03 -6.929239609136e+03 1.883023572666e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830332616 LenY= 2829928756 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. PT6375.900S Wed Oct 2 18:42:52 2024 -101.54973 -88.87472 -88.81653 -77.18676 -19.16343 -19.16271 -10.26191 -10.23115 -10.22891 -10.15874 -10.15820 -9.46412 -7.96033 -7.90388 -7.22797 -7.21937 -7.21906 -6.66513 -5.92362 -5.92024 -5.91528 -5.86726 -5.86127 -5.86099 -4.82771 -4.82734 -4.82538 -1.08012 -1.03736 -0.86620 -0.79888 -0.76392 -0.76082 -0.72575 -0.65507 -0.63843 -0.62752 -0.56566 -0.52617 -0.50440 -0.48343 -0.47586 -0.45652 -0.44255 -0.43497 -0.42700 -0.41311 -0.39285 -0.38796 -0.38679 -0.38050 -0.36074 -0.34900 -0.34107 -0.32616 -0.31858 -0.31376 -0.30321 -0.28205 -0.25850 -0.25319 -0.02855 -0.01993 -0.00158 0.00338 0.01509 0.01872 0.02207 0.02668 0.03409 0.03700 0.04253 0.04388 0.05264 0.05311 0.06114 0.07242 0.07289 0.07667 0.07837 0.08059 0.08449 0.08597 0.09374 0.09698 0.10500 0.10730 0.10778 0.11543 0.11692 0.12501 0.12762 0.13302 0.13383 0.13822 0.14674 0.15022 0.15668 0.16174 0.16842 0.17096 0.17223 0.18026 0.18408 0.18854 0.19519 0.19666 0.20721 0.20852 0.21943 0.22004 0.22718 0.22891 0.23285 0.23783 0.24012 0.25052 0.25092 0.25667 0.26697 0.26927 0.27036 0.27563 0.28031 0.28458 0.29300 0.29383 0.30187 0.30751 0.31243 0.31822 0.31942 0.32385 0.33307 0.34008 0.34217 0.34675 0.34849 0.35398 0.35558 0.36310 0.36703 0.37633 0.38329 0.39234 0.39770 0.40274 0.41605 0.41859 0.42131 0.43417 0.44121 0.45472 0.45632 0.45888 0.47224 0.47935 0.48919 0.49347 0.50028 0.50366 0.50488 0.51494 0.52304 0.52724 0.53528 0.54433 0.55345 0.55739 0.56902 0.57316 0.57994 0.58310 0.59134 0.59798 0.60207 0.60596 0.61482 0.62334 0.63847 0.64343 0.64677 0.65189 0.65319 0.66641 0.66795 0.68414 0.69248 0.69644 0.70417 0.71987 0.72984 0.73511 0.74379 0.75700 0.76283 0.76891 0.78485 0.79445 0.80187 0.82046 0.82495 0.83634 0.85178 0.85530 0.86836 0.88216 0.88301 0.89706 0.90753 0.91220 0.92328 0.92996 0.93403 0.94433 0.94861 0.96623 0.99044 0.99370 1.00233 1.01240 1.02531 1.03161 1.03783 1.04875 1.05358 1.06505 1.07163 1.07704 1.07938 1.09068 1.09508 1.09985 1.11070 1.12099 1.12426 1.12795 1.13971 1.14238 1.14588 1.15331 1.16045 1.16318 1.17135 1.17628 1.18580 1.19152 1.20163 1.20616 1.21203 1.21564 1.22464 1.23414 1.24292 1.25661 1.25969 1.26744 1.27453 1.27700 1.28880 1.29075 1.30282 1.31082 1.32485 1.32543 1.32775 1.33687 1.34924 1.36127 1.37097 1.38221 1.38663 1.39634 1.40688 1.41131 1.43317 1.44078 1.45126 1.45545 1.46876 1.47883 1.48934 1.50161 1.51174 1.53058 1.53455 1.55160 1.55749 1.57824 1.59478 1.61503 1.63296 1.64600 1.66735 1.68181 1.68728 1.70079 1.71389 1.71789 1.73699 1.74049 1.74579 1.77071 1.77190 1.78243 1.79336 1.81522 1.82831 1.86097 1.87081 1.88695 1.90225 1.91025 1.92575 1.93382 1.95002 1.97567 1.98778 2.00038 2.01191 2.01793 2.03078 2.03510 2.05605 2.06240 2.08734 2.09193 2.11009 2.12547 2.14458 2.15547 2.15795 2.16900 2.18025 2.19844 2.20806 2.22415 2.23695 2.24604 2.25797 2.26612 2.27708 2.28567 2.30779 2.31141 2.32407 2.33598 2.35727 2.36623 2.40147 2.40305 2.42331 2.44593 2.46002 2.47518 2.51339 2.52473 2.53235 2.65813 2.66513 2.70824 2.71740 2.72879 2.78380 2.79690 2.80520 2.83356 2.84992 2.90243 2.91712 2.92957 2.94340 2.95179 2.97116 3.00130 3.03241 3.04716 3.05926 3.08390 3.08930 3.10293 3.11501 3.13167 3.16906 3.17181 3.19557 3.20818 3.22156 3.22974 3.24787 3.25595 3.26283 3.27456 3.30864 3.33200 3.34048 3.34496 3.36395 3.37365 3.39373 3.40987 3.43083 3.52753 3.56055 3.58593 3.59337 3.60318 3.62429 3.64205 3.65478 3.66438 3.69064 3.71438 3.72414 3.82083 3.82473 3.84752 3.85094 3.86445 3.87603 3.89379 3.94456 3.96210 4.08760 4.09804 4.13723 4.15019 4.19767 4.23575 4.26513 4.27517 4.28448 4.30137 4.30650 4.31131 4.32748 4.33047 4.33937 4.35644 4.38546 4.39227 4.39633 4.43061 4.43325 4.44735 4.46021 4.50607 4.51602 4.52229 4.53619 4.54667 4.60137 4.60293 4.62607 4.64525 4.66814 4.67631 4.68570 4.68824 4.70770 4.72294 4.76610 4.77714 4.79851 4.83101 4.83629 4.84871 4.97650 5.11495 5.12925 5.15124 5.18109 5.19429 5.20197 5.21523 5.22204 5.23803 5.27148 5.28259 5.30726 5.31432 5.36043 5.37412 5.42909 5.46227 5.48739 5.52634 5.54238 5.56178 5.59951 5.61922 5.62808 5.64610 5.69092 5.71121 5.75252 5.75995 5.76526 5.79168 5.82731 5.85910 5.88070 5.91320 6.00430 6.24989 6.29836 6.38584 7.12575 7.14307 7.20583 7.21011 7.22009 7.22993 7.40668 7.42691 7.42993 7.43630 7.46476 7.65097 7.72687 7.74596 7.75370 7.88496 7.88820 7.95056 7.96667 8.03959 8.14688 8.21826 8.22509 8.23757 8.24349 8.26117 8.36687 8.41282 9.99990 14.21280 14.24117 14.28199 14.39632 14.40587 14.43099 14.43617 14.49718 14.53138 14.73749 14.77988 14.87521 14.92141 17.42035 17.47908 17.50428 17.74939 17.77816 17.85756 23.96647 24.22467 24.24068 24.51136 24.52085 26.06111 26.25525 27.64740 50.16112 50.16807 164.10101 189.25961 189.33434 216.04171 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 Cl S S P O O C C C C C H H H H H H H H H H H H -0.295324 -0.208668 -0.630936 0.896755 -0.463530 -0.498397 0.187804 0.194525 -0.658884 -0.573724 -0.210518 0.191325 0.185887 0.160727 0.181343 0.162911 0.164819 0.175639 0.165341 0.190740 0.168917 0.219440 0.293807 -0.00000 -1.9510 4.7073 1.1953 5.2339 -104.7887 -97.1025 -85.7186 11.5759 1.7043 -0.6984 -8.9188 -1.2325 10.1513 11.5759 1.7043 -0.6984 -4.5668 34.2434 -3.2220 -2.0226 22.4546 15.7271 -20.5718 12.0411 11.0481 10.1452 -1896.6091 -1211.1363 -1041.9570 68.5312 31.7628 61.2046 7.3384 4.9549 -11.9465 -494.4374 -455.3920 -380.5841 -7.7633 11.5480 27.0403 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON32 APULGAR 2024-10-02T00:00:00.000 0 Single Point Chlormephos CONF124 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1946.5138866 RMSD=4.488e-09 Dipole=0.7899967,-0.141805,-1.8963119 Quadrupole=4.8946485,6.4552398,-11.3498883,-0.2442782,-2.8066184,-4.6549886 PG=C01 [X(C5H12Cl1O2P1S2)] 0 -1.9736271118 -0.3550727336 -2.14723623 0 -1.5795686089 1.0540392035 0.5527229236 0 0.6084255185 -0.0240606244 2.8761691146 0 0.3521044353 0.2684340792 0.9642976338 0 0.5632129639 -1.0097208897 0.0085762065 0 1.2844052798 1.3418028218 0.2272914088 0 -0.0627820019 -2.3084128593 0.2744672425 0 2.6912308667 1.0698465864 -0.1276868129 0 0.3209301243 -3.2271997577 -0.8600152327 0 2.7943701283 0.8259077524 -1.6151967772 0 -1.525242423 1.1780333148 -1.2636179963 0 0.3021478295 -2.6721704232 1.2367621572 0 -1.1441849793 -2.1632129295 0.3295654249 0 3.2302148873 1.964635699 0.1809147789 0 3.0526665211 0.221040669 0.4555070646 0 1.4059910916 -3.3427073812 -0.9148848198 0 -0.1239524338 -4.2111477676 -0.6890783685 0 -0.0453434348 -2.8400073362 -1.8130748119 0 3.8462472018 0.6899996338 -1.8833564933 0 2.2424561955 -0.070653657 -1.902964986 0 2.4045456143 1.6801377832 -2.1740148507 0 -2.2613698515 1.9259281338 -1.5466836235 0 -0.5345999051 1.468958888 -1.6033216509