Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Diazinon CONF2 water EM64L-G16RevC.01 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 81 81 560 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C12H21N2O3PS)] C1[X(C12H21N2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 283.17876099999984 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4921,-2.0071,.2379;-1.5857,-.0966,.3511;-.3524,.6635,1.1189;-1.6732,.7558,-.9846;-2.7925,.4998,1.1982;1.1842,.042,-.4561;3.4718,.4949,-.1569;2.7289,-.6586,-2.1677;2.4576,.0012,-.8451;2.055,.1133,-3.3003;2.2739,-2.1166,-2.1494;.9309,.6053,.6966;3.2025,1.0765,1.0205;1.9109,1.1549,1.5077;4.3547,1.6295,1.7864;-2.1953,.2092,-2.2132;-3.3735,-.1861,2.327;-3.6936,.0425,-2.1693;-2.4761,-.1785,3.5394;3.8089,-.6314,-2.3236;.9682,.0967,-3.2027;2.3079,-.3339,-4.2623;2.3754,1.1558,-3.3247;2.7497,-2.6771,-1.3435;2.5342,-2.6038,-3.0899;1.1931,-2.1956,-2.022;1.6796,1.6175,2.4567;4.031,2.1416,2.6898;5.0383,.8286,2.0723;4.9211,2.331,1.1732;-1.9021,.9243,-2.9791;-1.6967,-.7378,-2.4275;-4.3001,.3488,2.5255;-3.6297,-1.2058,2.0336;-4.0417,-.281,-3.1503;-4.0002,-.7143,-1.4466;-4.1944,.9798,-1.928;-3.0178,-.6199,4.3765;-1.5729,-.7704,3.3871;-2.1895,.834,3.8229; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489497/Gau-548862.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489497/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Diazinon CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 12 16 17 9 12 9 13 9 10 11 20 21 22 23 24 25 26 14 14 15 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.9161 1.6396 1.5869 1.5905 1.3522 1.4425 1.443 1.3321 1.3078 1.3214 1.3405 1.5026 1.5273 1.5274 1.0915 1.0912 1.0906 1.0909 1.091 1.0908 1.0911 1.3858 1.3826 1.4899 1.0808 1.0878 1.0911 1.0904 1.5082 1.0881 1.0915 1.5084 1.0881 1.0915 1.09 1.0904 1.0897 1.0904 1.0906 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 1 1 1 3 3 4 2 2 2 9 9 9 9 9 10 10 11 6 6 7 8 8 8 21 21 22 8 8 8 24 24 25 3 3 6 7 7 14 12 12 13 13 13 13 28 28 29 4 4 4 18 18 31 5 5 5 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 12 16 17 12 13 10 11 20 11 20 20 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 6 14 14 14 15 15 13 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.945 119.2423 116.2589 100.756 98.4843 101.8292 123.2082 122.231 122.945 117.1156 117.7355 110.5571 110.7813 107.062 111.0885 108.5444 108.6768 124.7598 116.298 118.9421 111.4331 110.1571 111.7115 107.6757 107.9995 107.6972 111.6764 110.1815 111.4438 107.6599 107.97 107.7437 118.5305 118.1219 123.3464 121.4487 117.2024 121.3482 115.5912 122.1584 122.25 111.811 110.2945 110.5721 108.3214 108.5878 107.1049 112.1304 104.6548 109.3077 111.149 111.3207 107.9936 112.7602 104.5871 109.1666 110.9447 111.1227 107.9611 108.8984 112.0414 111.5806 107.5017 107.9332 108.7214 108.6381 112.1955 111.7311 107.3944 107.8741 108.8246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 12 12 9 9 13 13 9 9 10 10 11 11 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 3 3 6 6 7 7 15 15 7 7 7 14 14 14 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 3 3 4 4 4 5 5 5 12 12 16 16 16 17 17 17 9 9 12 12 9 9 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 16 16 16 17 17 17 6 14 18 31 32 19 33 34 7 8 3 14 6 8 14 15 6 7 6 7 6 7 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 12 27 12 27 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 61.4994 -69.3714 -173.2171 24.6272 154.0439 -104.8153 30.4657 -95.2992 161.755 7.783 -172.5894 72.9342 -166.4731 -51.0092 72.566 -166.7871 -51.4593 -0.504 179.5886 179.9354 0.3286 0.1844 -179.9105 0.319 -179.9842 63.3702 -116.5428 -60.226 119.861 -178.5692 1.5178 -64.1412 176.415 56.7644 59.2775 -60.1663 -179.8169 178.7086 59.2648 -60.3858 -56.7057 -176.3029 64.1451 -179.9959 60.4069 -59.1451 60.6522 -58.945 -178.497 -179.4815 0.2881 0.1268 179.8964 -0.46 179.7706 179.8557 0.0863 175.9411 -63.4625 54.8151 -4.3617 116.2347 -125.4878 174.627 -66.5872 55.5886 57.8729 176.6587 -61.1655 -62.5608 56.225 178.4008 174.2207 -67.2015 55.331 57.2827 175.8606 -61.6069 -62.839 55.7389 178.2714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 579 A 560 A 880 579 1906.7090260565 40 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= 560 RedAO= T EigKep= 3.66D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 8.50D-07 NBFU= 559 Berny optimization. local minimum Step number 42 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00082 0.00132 0.00372 0.00398 0.00409 0.00579 0.00660 0.00744 0.00968 0.01849 0.01978 0.02313 0.02328 0.02489 0.02660 0.02864 0.03161 0.04166 0.04365 0.04794 0.05027 0.05259 0.05499 0.05527 0.05561 0.05578 0.05669 0.05680 0.05693 0.05788 0.05841 0.05998 0.06013 0.07167 0.07567 0.11339 0.11729 0.12845 0.13619 0.13988 0.14114 0.14443 0.14889 0.15564 0.15886 0.15972 0.15992 0.16000 0.16003 0.16005 0.16016 0.16018 0.16026 0.16044 0.16105 0.16146 0.16199 0.16346 0.16420 0.18075 0.20100 0.21088 0.21402 0.22595 0.23265 0.24001 0.24400 0.24838 0.25391 0.26154 0.27523 0.28319 0.29557 0.29913 0.30641 0.31842 0.32030 0.33594 0.33970 0.34468 0.34643 0.34665 0.34684 0.34693 0.34705 0.34717 0.34723 0.34735 0.34749 0.34751 0.34794 0.34812 0.34829 0.34866 0.35020 0.35054 0.35074 0.35117 0.35880 0.36452 0.38714 0.41577 0.43458 0.44575 0.45278 0.47669 0.49365 0.54036 0.55248 0.57143 0.58761 0.62490 0.69741 -1.91660832e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.67286 3.11911 3.01053 3.02222 2.59476 2.77738 2.77881 2.54247 2.48932 2.52046 2.55688 2.85553 2.90224 2.90775 2.06427 2.06536 2.06625 2.06700 2.06677 2.06634 2.06630 2.62686 2.62365 2.82926 2.04272 2.06056 2.06699 2.06723 2.85738 2.05741 2.06136 2.85993 2.05747 2.06297 2.06692 2.06469 2.06433 2.06682 2.06350 2.06429 2.02378 2.08349 2.03872 1.77789 1.72036 1.76273 2.18287 2.17436 2.16548 2.03421 2.05468 1.94783 1.92098 1.86035 1.93941 1.89941 1.89325 2.17862 2.03654 2.06791 1.93732 1.91654 1.94261 1.88874 1.88897 1.88810 1.94313 1.91887 1.93251 1.88906 1.89029 1.88850 2.07791 2.04385 2.16135 2.11568 2.04419 2.12332 2.02182 2.12015 2.14121 1.94782 1.91963 1.91839 1.90228 1.90120 1.87283 1.93855 1.80787 1.89238 1.95639 1.96005 1.90156 1.95745 1.80288 1.88860 1.94976 1.95658 1.90128 1.90188 1.94183 1.93375 1.88979 1.89414 1.90135 1.89484 1.94793 1.93510 1.88968 1.89359 1.90139 1.10030 -1.19095 -2.99258 0.25793 2.51216 -2.00301 0.69723 -1.48257 2.98631 0.19109 -2.96318 1.43509 -2.74474 -0.72651 1.32171 -2.85936 -0.84543 0.00078 3.12587 3.12282 -0.00519 0.00306 -3.12176 -0.00266 3.14026 0.93760 -2.21940 -1.22422 1.90196 3.00923 -0.14777 -1.12017 3.07532 0.98506 1.03121 -1.05648 3.13645 3.11482 1.02712 -1.06313 -0.98826 -3.08159 1.11574 3.12823 1.03490 -1.05097 1.04095 -1.05238 -3.13825 -3.12283 0.01689 0.00541 -3.13804 -0.00125 -3.14095 3.13895 -0.00075 -3.13366 -1.02013 1.03819 0.00927 2.12280 -2.10206 3.06965 -1.13115 0.98683 1.05655 3.13894 -1.02626 -1.09104 0.99135 3.10933 3.03344 -1.16828 0.95489 1.01878 3.10025 -1.05977 -1.12093 0.96053 3.08370 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 3.67285 3.11911 3.01054 3.02223 2.59476 2.77739 2.77881 2.54246 2.48932 2.52047 2.55687 2.85553 2.90224 2.90775 2.06428 2.06536 2.06626 2.06700 2.06678 2.06634 2.06630 2.62685 2.62367 2.82926 2.04272 2.06057 2.06699 2.06723 2.85738 2.05741 2.06136 2.85993 2.05747 2.06297 2.06692 2.06469 2.06433 2.06683 2.06350 2.06429 2.02375 2.08351 2.03873 1.77792 1.72036 1.76270 2.18287 2.17437 2.16548 2.03422 2.05468 1.94783 1.92098 1.86034 1.93941 1.89941 1.89325 2.17862 2.03655 2.06790 1.93732 1.91654 1.94261 1.88874 1.88897 1.88810 1.94313 1.91887 1.93251 1.88906 1.89029 1.88850 2.07791 2.04385 2.16135 2.11568 2.04420 2.12330 2.02181 2.12017 2.14120 1.94782 1.91963 1.91841 1.90227 1.90121 1.87283 1.93854 1.80785 1.89239 1.95641 1.96005 1.90156 1.95745 1.80287 1.88860 1.94976 1.95658 1.90128 1.90188 1.94181 1.93376 1.88979 1.89414 1.90135 1.89484 1.94794 1.93510 1.88968 1.89359 1.90139 1.10030 -1.19099 -2.99259 0.25786 2.51210 -2.00308 0.69717 -1.48260 2.98625 0.19107 -2.96317 1.43510 -2.74471 -0.72649 1.32176 -2.85931 -0.84539 0.00078 3.12588 3.12286 -0.00518 0.00305 -3.12177 -0.00267 3.14023 0.93757 -2.21943 -1.22425 1.90193 3.00920 -0.14780 -1.12016 3.07533 0.98507 1.03122 -1.05647 3.13646 3.11483 1.02714 -1.06312 -0.98825 -3.08158 1.11575 3.12824 1.03491 -1.05095 1.04095 -1.05237 -3.13824 -3.12289 0.01685 0.00539 -3.13805 -0.00123 -3.14094 3.13899 -0.00072 -3.13379 -1.02027 1.03805 0.00912 2.12264 -2.10223 3.06974 -1.13107 0.98692 1.05666 3.13903 -1.02617 -1.09094 0.99144 3.10942 3.03341 -1.16831 0.95486 1.01876 3.10022 -1.05979 -1.12096 0.96051 3.08368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000336 0.000072 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.578777e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 12 16 17 9 12 9 13 9 10 11 20 21 22 23 24 25 26 14 14 15 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.9436 1.6506 1.5931 1.5993 1.3731 1.4697 1.4705 1.3454 1.3173 1.3338 1.353 1.5111 1.5358 1.5387 1.0924 1.0929 1.0934 1.0938 1.0937 1.0935 1.0934 1.3901 1.3884 1.4972 1.081 1.0904 1.0938 1.0939 1.5121 1.0887 1.0908 1.5134 1.0888 1.0917 1.0938 1.0926 1.0924 1.0937 1.092 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 1 1 1 3 3 4 2 2 2 9 9 9 9 9 10 10 11 6 6 7 8 8 8 21 21 22 8 8 8 24 24 25 3 3 6 7 7 14 12 12 13 13 13 13 28 28 29 4 4 4 18 18 31 5 5 5 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 12 16 17 12 13 10 11 20 11 20 20 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 6 14 14 14 15 15 13 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 115.9541 119.3751 116.81 101.8656 98.5696 100.9972 125.0694 124.5819 124.0729 116.5516 117.7245 111.6026 110.0642 106.59 111.1199 108.828 108.4753 124.8257 116.6854 118.4824 111.0004 109.8094 111.3034 108.2166 108.23 108.18 111.333 109.9432 110.7248 108.2352 108.3057 108.2031 119.0557 117.1038 123.8362 121.2194 117.1235 121.6571 115.8417 121.4757 122.6824 111.602 109.9869 109.9159 108.9926 108.9309 107.3054 111.0705 103.583 108.4254 112.093 112.3028 108.9512 112.1533 103.2973 108.2089 111.7129 112.1036 108.9355 108.9696 111.2584 110.7954 108.277 108.5262 108.9395 108.5662 111.6084 110.8733 108.2708 108.4947 108.9417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 12 12 9 9 13 13 9 9 10 10 11 11 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 3 3 6 6 7 7 15 15 7 7 7 14 14 14 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 3 3 4 4 4 5 5 5 12 12 16 16 16 17 17 17 9 9 12 12 9 9 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 12 12 16 16 16 17 17 17 6 14 18 31 32 19 33 34 7 8 3 14 6 8 14 15 6 7 6 7 6 7 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 12 27 12 27 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 63.0428 -68.2362 -171.462 14.7784 143.9361 -114.7642 39.9483 -84.945 171.1028 10.9488 -169.7777 82.2243 -157.2618 -41.6258 75.7285 -163.8291 -48.4397 0.0444 179.0989 178.9241 -0.2972 0.1752 -178.8636 -0.1525 179.9238 53.7206 -127.1625 -70.1425 108.9745 172.4163 -8.4668 -64.1811 176.2029 56.44 59.0841 -60.5319 179.7052 178.4659 58.8499 -60.913 -56.6229 -176.5618 63.9269 179.2341 59.2952 -60.216 59.6418 -60.2971 -179.8083 -178.9252 0.9679 0.3101 -179.7967 -0.0715 -179.9632 179.8487 -0.0431 -179.5457 -58.4492 59.4839 0.531 121.6276 -120.4393 175.8778 -64.8103 56.5412 60.536 179.848 -58.8005 -62.5119 56.8 178.1516 173.8034 -66.9375 54.7111 58.372 177.6311 -60.7202 -64.2245 55.0346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0423417259 PCM SMD-Coulomb. 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5.960505 6.100088 4.367144 2.134021 3.230818 1.093933 8.192165 8.572897 9.588357 7.830943 4.746187 6.514878 6.778803 5.593498 5.848376 6.914135 6.630961 3.534624 1.777538 1.762088 0.000000 4.397581 3.509375 4.337827 2.024113 4.386268 3.907062 5.951037 4.763384 4.763944 3.741683 5.227842 4.547741 6.396668 5.817654 7.831273 1.088734 5.804540 2.170255 6.700583 5.705114 2.754502 4.307403 3.839838 6.139761 5.647504 4.606454 6.495295 8.276196 8.473158 8.040236 0.000000 2.965275 2.855436 3.995814 2.088886 4.052823 3.502969 5.746714 4.419725 4.460222 3.813007 4.372275 4.234601 6.225471 5.613311 7.721599 1.090826 5.258075 2.174426 6.195961 5.485948 2.734920 4.347975 4.345303 5.181231 4.834537 3.488180 6.327026 8.180367 8.190696 8.134285 1.773875 0.000000 4.386285 3.524488 4.187540 4.419352 2.020943 6.318830 8.250737 8.644950 7.630762 8.640905 8.773535 5.556493 7.656387 6.292807 8.716454 5.389414 1.088766 5.128972 2.166798 9.609356 7.811354 9.563811 8.779346 9.019768 9.673920 7.948727 5.992300 8.411635 9.370258 9.408235 6.212041 5.846552 0.000000 2.992624 2.887686 3.748244 4.191884 2.087423 5.605944 7.576414 7.808307 6.887238 7.987298 7.668528 4.990846 7.110420 5.832314 8.246980 5.026657 1.091678 4.948846 2.173828 8.797417 7.163417 8.855647 8.327763 7.815965 8.553446 6.785878 5.695257 8.059700 8.731059 9.053875 5.999907 5.151202 1.774422 0.000000 4.688567 4.402154 5.810462 3.394325 4.844387 5.855124 8.107223 6.761080 6.851340 5.835278 6.768584 6.384020 8.497512 7.746624 9.972508 2.134916 5.976425 1.093765 7.262996 7.773961 4.763827 6.172003 6.164177 7.636334 7.053158 5.896013 8.306904 10.338868 10.547773 10.318204 2.499243 2.516024 6.142136 5.889972 0.000000 3.434865 3.207656 4.799139 2.768753 3.390266 5.411660 7.780969 6.843046 6.608264 6.258356 6.760967 5.647811 7.940390 6.988176 9.390622 2.162883 4.331175 1.092586 5.694086 7.918991 5.178379 6.811915 6.631416 7.442748 7.264471 5.787027 7.393132 9.614022 9.955564 9.888134 3.079051 2.514451 4.509878 4.158694 1.771897 0.000000 4.714580 3.777619 5.060695 2.697410 3.751866 5.665300 7.916577 7.063474 6.803374 6.212737 7.340568 5.863510 8.053905 7.128733 9.458274 2.156971 4.951824 1.092397 6.208998 8.065936 5.187434 6.788718 6.306558 8.134084 7.830719 6.520448 7.509879 9.670158 10.168201 9.788820 2.515252 3.078255 4.945354 5.149537 1.774524 1.778159 0.000000 4.920437 4.376270 4.284359 5.713254 3.402227 6.477277 7.898820 8.847682 7.612395 9.250743 8.922108 5.431867 7.035880 5.702270 7.797540 6.909144 2.130888 7.054756 1.093716 9.682533 8.618352 10.243963 9.415738 8.874046 9.936644 8.240529 5.115994 7.290077 8.314431 8.641120 7.715325 7.134413 2.475056 2.519898 8.089644 6.440864 7.049391 0.000000 3.743164 3.174169 2.748744 4.621787 2.811283 4.806863 6.163558 7.143565 5.887257 7.657769 7.237459 3.755781 5.356865 4.049263 6.220195 5.875186 2.167933 6.360016 1.091955 7.949392 7.111135 8.658179 7.856266 7.159096 8.277412 6.628993 3.604036 5.845005 6.706846 7.092756 6.626494 5.968762 3.079049 2.507688 7.384566 5.876647 6.515098 1.771276 0.000000 4.891438 3.697418 3.240788 4.751990 2.707026 5.543241 6.899635 7.972412 6.663810 8.254434 8.333118 4.399884 5.989504 4.612675 6.764484 6.118482 2.159114 6.443956 1.092373 8.761633 7.682807 9.300024 8.245099 8.396842 9.364380 7.752794 3.987194 6.261951 7.461373 7.468086 6.741505 6.512985 2.523895 3.078624 7.531351 6.085363 6.296159 1.774115 1.777650 0.000000 C12H21N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7331,-.5423,1.8637;-1.6866,.0266,.0058;-.5555,1.1677,-.3721;-1.4529,-1.0575,-1.1378;-2.9821,.782,-.5499;1.2804,-.2139,-.059;3.4782,.6828,-.1264;3.1694,-1.7108,.2735;2.6193,-.3289,.0072;2.6274,-2.7384,-.731;2.8591,-2.1328,1.7203;.8031,.9951,-.2729;2.968,1.9174,-.341;1.5978,2.1257,-.423;3.9441,3.0433,-.4872;-1.571,-2.51,-.947;-3.7502,1.7735,.2177;-3.0139,-2.9539,-1.0318;-3.0439,3.11,.2913;4.2535,-1.6426,.1577;1.5456,-2.8548,-.627;3.0944,-3.7112,-.5545;2.8418,-2.4387,-1.7609;3.2554,-1.4102,2.4392;3.3103,-3.1065,1.9297;1.78,-2.2158,1.8761;1.1649,3.1012,-.5942;3.4375,3.9953,-.6485;4.5655,3.1182,.4098;4.6127,2.8496,-1.3311;-.9673,-2.9237,-1.7531;-1.1132,-2.7706,.0082;-4.688,1.8432,-.3311;-3.9491,1.3589,1.2077;-3.0553,-4.0445,-.9592;-3.6064,-2.5335,-.2158;-3.4572,-2.6524,-1.9836;-3.7103,3.8299,.775;-2.1246,3.0472,.8773;-2.8028,3.4784,-.7084; 0.4118104 0.2343746 0.1747318 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= 576 575 576 576 576 MxSgAt= 40 MxSgA2= 40. 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= 560 RedAO= T EigKep= 3.94D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 9.47D-07 NBFU= 559 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= 575 575 575 575 575 MxSgAt= 40 MxSgA2= 40. 1 -5.32296070e-01 6.24665285e-01 -6.43155342e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000513490 -0.014618700 -0.000465961 0.000771855 0.003767259 0.000544450 -0.009301733 0.003335173 0.007663825 0.002792041 0.006045299 0.002557179 -0.002150584 0.006449420 -0.003522568 -0.006991713 -0.003664453 -0.006649437 0.012038968 -0.000249638 -0.003387439 0.002780379 -0.000417612 -0.001393177 0.000802768 -0.003826809 -0.006602368 -0.001885066 0.002163471 -0.004486622 -0.000970284 -0.004902457 -0.000753401 0.008427938 0.002748752 0.003139216 0.001511720 0.003904937 0.006756108 -0.001438122 0.002393761 0.004618326 0.002814772 0.002009188 0.002990789 -0.002921666 -0.002969599 -0.012276690 -0.007458470 -0.004809727 0.009276847 -0.004170964 -0.000832183 -0.000745586 0.002190851 -0.000669870 0.003610093 0.000775301 0.000221077 0.000346035 -0.001639449 -0.000334292 0.001177045 0.000764802 -0.001242168 -0.001681847 0.000832981 0.002015190 0.000565891 0.001024415 -0.000535589 0.001900616 0.000715612 -0.000396138 -0.002010896 -0.001311246 0.000821202 0.000403908 -0.000986887 -0.000191785 -0.000016316 -0.001016946 0.000756700 0.001591563 0.001152098 -0.002058974 0.000043806 0.000734599 0.001064018 -0.001863070 0.000841910 0.001508476 0.000293078 0.001141133 -0.000276082 0.001054662 -0.000540208 0.001636203 -0.000873895 0.000177567 -0.000260501 -0.001292216 -0.000483839 -0.000802669 -0.002572845 0.000222264 -0.000767124 0.001562754 0.000192504 0.002118400 0.000935239 -0.001582690 -0.000996032 0.001644169 0.001310025 -0.000259358 -0.001306827 0.000319874 0.002123235 -0.000774439 0.014618700 0.003579193 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1545.07090938180 -1545.07091026646 -0.000000884661 -1545.07091027222 -0.000000005765 -1545.07091027501 -0.000000002789 -1545.07091027530 -0.000000000289 -1545.07091027539 -0.000000000088 -1545.07091027534 0.000000000055 -1545.07091028 7 1.540528356244e+03 -7.405457249846e+03 2.436298597973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 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) PT88811.500S 2024-09-21T04:12:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.179446 -0.044652 0.003653 -0.089460 0.005570 0.177349 -0.112156 0.242575 -0.755152 -0.538305 -0.552153 -0.211138 0.126738 0.011990 -0.274834 -0.149234 -0.244516 -0.576320 -0.490585 0.156197 0.165185 0.154091 0.155149 0.154671 0.152348 0.163970 0.177460 0.168999 0.181494 0.175470 0.194823 0.207432 0.192327 0.203171 0.169843 0.186713 0.170092 0.168276 0.185507 0.166861 -0.00000 -88.81762 -77.21720 -19.18548 -19.16553 -19.16481 -14.32218 -14.31667 -10.29493 -10.25253 -10.23591 -10.23295 -10.23231 -10.18609 -10.17723 -10.16543 -10.16024 -10.16006 -10.15501 -10.15337 -7.90568 -6.69680 -5.87018 -5.86230 -5.86209 -4.85934 -4.85849 -4.85729 -1.11959 -1.07068 -1.04684 -0.99482 -0.89905 -0.82831 -0.78984 -0.77659 -0.76095 -0.74407 -0.72812 -0.68151 -0.67890 -0.66430 -0.64430 -0.63316 -0.58601 -0.57470 -0.54672 -0.53420 -0.52142 -0.49383 -0.48622 -0.47722 -0.47235 -0.46056 -0.44994 -0.44174 -0.43832 -0.43595 -0.42551 -0.41635 -0.41369 -0.40481 -0.40045 -0.38920 -0.38598 -0.38573 -0.37878 -0.37242 -0.36840 -0.35941 -0.34576 -0.33992 -0.33705 -0.33629 -0.33449 -0.32172 -0.30832 -0.30425 -0.27667 -0.27277 -0.25859 -0.25433 -0.04208 -0.03328 -0.00209 0.01104 0.01548 0.01927 0.02397 0.02674 0.03007 0.03178 0.03286 0.04021 0.04430 0.04780 0.04991 0.05445 0.05919 0.06234 0.06494 0.06941 0.07179 0.07307 0.07675 0.07883 0.08219 0.08610 0.08783 0.08946 0.09375 0.09638 0.09750 0.10825 0.10952 0.11398 0.11438 0.11692 0.12115 0.12369 0.12736 0.13261 0.13530 0.13793 0.14031 0.14202 0.14712 0.14909 0.15716 0.15894 0.16359 0.16657 0.17303 0.17576 0.17653 0.18173 0.18295 0.18554 0.18830 0.19176 0.19356 0.19573 0.20054 0.20763 0.21102 0.21602 0.21678 0.21921 0.22596 0.22817 0.23069 0.23213 0.23675 0.23929 0.24220 0.24456 0.24694 0.24940 0.25459 0.25685 0.25868 0.26312 0.26518 0.26947 0.27351 0.27801 0.27962 0.28062 0.28338 0.29183 0.29414 0.29579 0.30270 0.30557 0.30923 0.31000 0.31466 0.31796 0.32205 0.32427 0.33554 0.33704 0.33972 0.34514 0.35045 0.35649 0.35948 0.36301 0.36962 0.37342 0.37914 0.38700 0.38840 0.38967 0.39682 0.40522 0.40989 0.41448 0.42262 0.42725 0.43273 0.43646 0.44199 0.44518 0.45212 0.45634 0.46216 0.48107 0.48280 0.49253 0.50475 0.51216 0.51930 0.52280 0.53089 0.54005 0.54562 0.55483 0.55879 0.56338 0.57507 0.58269 0.59307 0.59962 0.60094 0.60683 0.60778 0.61769 0.62358 0.62791 0.63400 0.63688 0.64272 0.64740 0.65314 0.66321 0.66912 0.68305 0.68803 0.68946 0.69253 0.69646 0.70336 0.70797 0.71229 0.71402 0.71937 0.72575 0.72797 0.73330 0.73851 0.73942 0.75128 0.75775 0.76145 0.77110 0.77420 0.77718 0.78959 0.79536 0.80358 0.81502 0.82386 0.83576 0.84735 0.86566 0.86948 0.87578 0.88148 0.90545 0.90931 0.92175 0.92583 0.93537 0.93849 0.95249 0.95760 0.96451 0.98194 0.98899 0.99153 0.99470 1.00740 1.00990 1.01680 1.02355 1.02688 1.03235 1.05978 1.06926 1.07600 1.09234 1.09478 1.10439 1.13737 1.15082 1.15718 1.16987 1.17225 1.19486 1.20086 1.21284 1.22237 1.23366 1.24021 1.25412 1.26386 1.26791 1.27920 1.29222 1.29738 1.31412 1.33418 1.35318 1.37223 1.38266 1.39496 1.40421 1.41180 1.44464 1.45320 1.46174 1.46528 1.47004 1.47323 1.48018 1.49272 1.49933 1.50834 1.53759 1.54295 1.54742 1.55293 1.55671 1.55977 1.56411 1.56692 1.57219 1.57559 1.58806 1.59293 1.59852 1.61085 1.61770 1.62485 1.63050 1.63535 1.63968 1.64225 1.65269 1.65852 1.66593 1.66864 1.67190 1.67987 1.68839 1.69614 1.70779 1.72126 1.74081 1.75483 1.76334 1.76970 1.77404 1.77838 1.78147 1.79143 1.80315 1.80721 1.82449 1.83571 1.84092 1.84901 1.85167 1.86222 1.86929 1.87432 1.89563 1.92887 1.93708 1.94499 1.95076 1.95807 1.97172 1.98540 1.99096 1.99769 2.02594 2.03260 2.04648 2.05842 2.07175 2.07874 2.08554 2.11717 2.12471 2.12911 2.14270 2.16376 2.16903 2.18675 2.19476 2.21904 2.24416 2.28044 2.28583 2.28714 2.30119 2.31339 2.32771 2.33077 2.33261 2.35213 2.36831 2.37760 2.44163 2.44848 2.46479 2.46655 2.47060 2.48774 2.49464 2.49966 2.50255 2.50720 2.52316 2.52484 2.52681 2.53521 2.53972 2.56825 2.57316 2.57937 2.58974 2.59191 2.60452 2.60986 2.61312 2.63486 2.64128 2.64893 2.65165 2.65618 2.65776 2.67898 2.70165 2.70686 2.71475 2.72149 2.72709 2.73709 2.75018 2.77864 2.79322 2.79678 2.80208 2.81156 2.81588 2.83917 2.84410 2.86069 2.86605 2.87887 2.88168 2.88387 2.90279 2.92641 2.93524 2.95242 2.96548 2.97294 2.98488 2.99596 3.00633 3.00883 3.02326 3.07427 3.08274 3.09715 3.11376 3.13947 3.14383 3.16074 3.22381 3.26214 3.26769 3.28921 3.31727 3.35089 3.40816 3.44769 3.48306 3.49757 3.55211 3.71114 3.79648 3.79852 3.80147 3.81042 3.81547 3.81606 3.81982 3.82610 3.83718 3.84242 3.84587 3.86488 3.90473 3.94448 3.96313 3.97576 3.98475 3.99462 4.05871 4.17482 4.22329 4.22672 4.24107 4.29941 4.33504 4.49291 4.55410 4.94302 5.03252 5.06735 5.08868 5.11140 5.13107 5.19004 5.32065 5.43134 5.49836 5.71274 7.25215 8.00394 13.97525 14.01379 14.05283 17.38110 17.40752 17.50436 23.73879 23.85339 23.85421 23.85705 23.91030 23.93747 23.97664 23.97820 23.98131 23.98983 24.00502 24.11271 35.62672 35.71921 49.89561 49.90689 49.94414 163.37587 189.20622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.137780 0.063504 -0.036837 -0.107373 -0.048878 0.150063 -0.104494 0.214682 -0.724787 -0.548501 -0.530887 -0.204655 0.080290 0.046635 -0.291060 -0.148474 -0.238575 -0.593100 -0.513898 0.158059 0.168800 0.153447 0.157831 0.156037 0.156090 0.164685 0.180660 0.170453 0.179065 0.180228 0.199466 0.211409 0.198490 0.201505 0.171724 0.180924 0.168149 0.172460 0.175715 0.168929 -0.00000 -3.48606747e-01 7.37325812e-01 -7.04263712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8861 1.8741 -1.7901 2.7389 -122.3531 -104.2423 -137.3925 -0.3051 0.5028 3.3946 -1.0238 17.0870 -16.0632 -0.3051 0.5028 3.3946 -92.4289 16.5893 -19.4742 -7.0474 37.6366 -4.1984 5.9898 0.7832 -17.7668 -18.6752 -5206.8719 -2691.7634 -837.8906 -103.6752 -0.0939 56.2593 18.5373 26.2612 14.9380 -1127.1271 -1028.8589 -621.5814 14.5367 8.6674 4.0707 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1545.0709103 6.293E-9 3.223E-6 -0.3008671,-11.6807723,11.9816394,1.1764334,2.4529799,3.3777205 C01 [X(C12H21N2O3P1S1)] -0.2838886 0.8332618 0.6214865 0.000001617 0.000002856 -0.000000120 0.000007405 -0.000002463 -0.000001533 -0.000002073 -0.000007727 -0.000000036 -0.000003378 0.000004413 0.000002510 -0.000003446 0.000001349 0.000000774 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-0.000002752 -0.000000134 -0.000002811 0.000000050 -0.000000560 -0.000002975 -0.000002567 -0.000000642 0.000003492 -0.000000384 0.000000421 0.000002055 0.000000972 -0.000000431 0.000003206 0.000000079 -0.000000006 -0.000004398 0.000000507 -0.000000219 -0.000004307 0.000000546 0.000000375 -0.000003585 0.000001166 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6187,-2.1389,.2592;-1.6945,-.2005,.3799;-.4196,.5266,1.1351;-1.82,.6613,-.9541;-2.8778,.4218,1.2576;1.1378,.0283,-.5092;3.4419,.4765,-.1503;2.7269,-.5125,-2.2705;2.4266,.0377,-.8955;1.875,.1696,-3.351;2.5233,-2.0377,-2.2848;.8813,.4916,.6969;3.1583,.9443,1.0872;1.8552,.9703,1.5655;4.3083,1.4318,1.9128;-2.1929,.1164,-2.2672;-3.3373,-.1389,2.537;-3.6936,-.018,-2.3936;-2.3815,.1665,3.67;3.7806,-.3021,-2.4673;.8128,-.0409,-3.2032;2.1627,-.2011,-4.3386;2.0135,1.2546,-3.3401;3.1386,-2.5284,-1.5254;2.7996,-2.4417,-3.2625;1.4765,-2.2901,-2.0943;1.6019,1.3392,2.5495;3.98,1.7798,2.8926;5.0393,.6292,2.0466;4.8162,2.2518,1.3968;-1.786,.8417,-2.9698;-1.679,-.836,-2.4038;-4.3046,.3379,2.6864;-3.4879,-1.212,2.4046;-3.9364,-.3551,-3.4054;-4.0869,-.7505,-1.6848;-4.185,.9422,-2.2205;-2.8301,-.1776,4.6062;-1.4262,-.346,3.5394;-2.1999,1.2409,3.7471; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Diazinon CONF2 water EM64L-G16RevC.01 114 C1[X(C12H21N2O3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6187,-2.1389,.2592;-1.6945,-.2005,.3799;-.4196,.5266,1.1351;-1.82,.6613,-.9541;-2.8778,.4218,1.2576;1.1378,.0283,-.5092;3.4419,.4765,-.1503;2.7269,-.5125,-2.2705;2.4266,.0377,-.8955;1.875,.1696,-3.351;2.5233,-2.0377,-2.2848;.8813,.4916,.6969;3.1583,.9443,1.0872;1.8552,.9703,1.5655;4.3083,1.4318,1.9128;-2.1929,.1164,-2.2672;-3.3373,-.1389,2.537;-3.6936,-.018,-2.3936;-2.3815,.1665,3.67;3.7806,-.3021,-2.4673;.8128,-.0409,-3.2032;2.1627,-.2011,-4.3386;2.0135,1.2546,-3.3401;3.1386,-2.5284,-1.5254;2.7996,-2.4417,-3.2625;1.4765,-2.2901,-2.0943;1.6019,1.3392,2.5495;3.98,1.7798,2.8926;5.0393,.6292,2.0466;4.8162,2.2518,1.3968;-1.786,.8417,-2.9698;-1.679,-.836,-2.4038;-4.3046,.3379,2.6864;-3.4879,-1.212,2.4046;-3.9364,-.3551,-3.4054;-4.0869,-.7505,-1.6848;-4.185,.9422,-2.2205;-2.8301,-.1776,4.6063;-1.4262,-.346,3.5394;-2.1999,1.2409,3.7471; Optimization Diazinon CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 12 16 17 9 12 9 13 9 10 11 20 21 22 23 24 25 26 14 14 15 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.9436 1.6506 1.5931 1.5993 1.3731 1.4697 1.4705 1.3454 1.3173 1.3338 1.353 1.5111 1.5358 1.5387 1.0924 1.0929 1.0934 1.0938 1.0937 1.0935 1.0934 1.3901 1.3884 1.4972 1.081 1.0904 1.0938 1.0939 1.5121 1.0887 1.0908 1.5134 1.0888 1.0917 1.0938 1.0926 1.0924 1.0937 1.092 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 1 1 1 3 3 4 2 2 2 9 9 9 9 9 10 10 11 6 6 7 8 8 8 21 21 22 8 8 8 24 24 25 3 3 6 7 7 14 12 12 13 13 13 13 28 28 29 4 4 4 18 18 31 5 5 5 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 12 16 17 12 13 10 11 20 11 20 20 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 6 14 14 14 15 15 13 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 115.9541 119.3751 116.81 101.8656 98.5696 100.9972 125.0694 124.5819 124.0729 116.5516 117.7245 111.6026 110.0642 106.59 111.1199 108.828 108.4753 124.8257 116.6854 118.4824 111.0004 109.8094 111.3034 108.2166 108.23 108.18 111.333 109.9432 110.7248 108.2352 108.3057 108.2031 119.0557 117.1038 123.8362 121.2194 117.1235 121.6571 115.8417 121.4757 122.6824 111.602 109.9869 109.9159 108.9926 108.9309 107.3054 111.0705 103.583 108.4254 112.093 112.3028 108.9512 112.1533 103.2973 108.2089 111.7129 112.1036 108.9355 108.9696 111.2584 110.7954 108.277 108.5262 108.9395 108.5662 111.6084 110.8733 108.2708 108.4947 108.9417 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 12 12 9 9 13 13 9 9 10 10 11 11 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 3 3 6 6 7 7 15 15 7 7 7 14 14 14 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 3 3 4 4 4 5 5 5 12 12 16 16 16 17 17 17 9 9 12 12 9 9 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 12 12 12 16 16 16 17 17 17 6 14 18 31 32 19 33 34 7 8 3 14 6 8 14 15 6 7 6 7 6 7 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 12 27 12 27 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 63.0428 -68.2362 -171.462 14.7784 143.9361 -114.7642 39.9483 -84.945 171.1028 10.9488 -169.7777 82.2243 -157.2618 -41.6258 75.7285 -163.8291 -48.4397 0.0444 179.0989 178.9241 -0.2972 0.1752 -178.8636 -0.1525 179.9238 53.7206 -127.1625 -70.1425 108.9745 172.4163 -8.4668 -64.1811 176.2029 56.44 59.0841 -60.5319 179.7052 178.4659 58.8499 -60.913 -56.6229 -176.5618 63.9269 179.2341 59.2952 -60.216 59.6418 -60.2971 -179.8083 -178.9252 0.9679 0.3101 -179.7967 -0.0715 -179.9632 179.8487 -0.0431 -179.5457 -58.4492 59.4839 0.531 121.6276 -120.4393 175.8778 -64.8103 56.5412 60.536 179.848 -58.8005 -62.5119 56.8 178.1516 173.8034 -66.9375 54.7111 58.372 177.6311 -60.7202 -64.2245 55.0346 176.6833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00067 0.00079 0.00115 0.00222 0.00254 0.00283 0.00286 0.00322 0.00475 0.00882 0.00895 0.01447 0.01925 0.01998 0.02523 0.02715 0.03262 0.03800 0.04126 0.04260 0.04267 0.04395 0.04398 0.04411 0.04413 0.04461 0.04477 0.04512 0.04536 0.04605 0.04825 0.04891 0.05377 0.05615 0.06022 0.06090 0.09273 0.09348 0.10536 0.10680 0.11456 0.11825 0.12125 0.12220 0.12241 0.12248 0.12415 0.12502 0.12781 0.12897 0.13148 0.13187 0.13615 0.14094 0.14345 0.14838 0.14901 0.15014 0.15950 0.16384 0.16505 0.16723 0.16767 0.18277 0.18668 0.19531 0.20241 0.21244 0.21892 0.22356 0.23561 0.23886 0.24751 0.26255 0.27176 0.27337 0.27916 0.27986 0.28478 0.29509 0.31328 0.31616 0.31765 0.32110 0.32897 0.33107 0.33225 0.33260 0.33261 0.33323 0.33525 0.33552 0.33580 0.33673 0.33814 0.33922 0.33929 0.34069 0.34172 0.34243 0.34335 0.34381 0.34570 0.35082 0.35157 0.36580 0.39644 0.40433 0.42314 0.44578 0.47132 0.49705 0.52151 0.58593 Angle between quadratic step and forces= 78.33 degrees. 1 2 0.00034064 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.67286 3.11911 3.01053 3.02222 2.59476 2.77738 2.77881 2.54247 2.48932 2.52046 2.55688 2.85553 2.90224 2.90775 2.06427 2.06536 2.06625 2.06700 2.06677 2.06634 2.06630 2.62686 2.62365 2.82926 2.04272 2.06056 2.06699 2.06723 2.85738 2.05741 2.06136 2.85993 2.05747 2.06297 2.06692 2.06469 2.06433 2.06682 2.06350 2.06429 2.02378 2.08349 2.03872 1.77789 1.72036 1.76273 2.18287 2.17436 2.16548 2.03421 2.05468 1.94783 1.92098 1.86035 1.93941 1.89941 1.89325 2.17862 2.03654 2.06791 1.93732 1.91654 1.94261 1.88874 1.88897 1.88810 1.94313 1.91887 1.93251 1.88906 1.89029 1.88850 2.07791 2.04385 2.16135 2.11568 2.04419 2.12332 2.02182 2.12015 2.14121 1.94782 1.91963 1.91839 1.90228 1.90120 1.87283 1.93855 1.80787 1.89238 1.95639 1.96005 1.90156 1.95745 1.80288 1.88860 1.94976 1.95658 1.90128 1.90188 1.94183 1.93375 1.88979 1.89414 1.90135 1.89484 1.94793 1.93510 1.88968 1.89359 1.90139 1.10030 -1.19095 -2.99258 0.25793 2.51216 -2.00301 0.69723 -1.48257 2.98631 0.19109 -2.96318 1.43509 -2.74474 -0.72651 1.32171 -2.85936 -0.84543 0.00078 3.12587 3.12282 -0.00519 0.00306 -3.12176 -0.00266 3.14026 0.93760 -2.21940 -1.22422 1.90196 3.00923 -0.14777 -1.12017 3.07532 0.98506 1.03121 -1.05648 3.13645 3.11482 1.02712 -1.06313 -0.98826 -3.08159 1.11574 3.12823 1.03490 -1.05097 1.04095 -1.05238 -3.13825 -3.12283 0.01689 0.00541 -3.13804 -0.00125 -3.14095 3.13895 -0.00075 -3.13366 -1.02013 1.03819 0.00927 2.12280 -2.10206 3.06965 -1.13115 0.98683 1.05655 3.13894 -1.02626 -1.09104 0.99135 3.10933 3.03344 -1.16828 0.95489 1.01878 3.10025 -1.05977 -1.12093 0.96053 3.08370 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00002 -0.00004 -0.00004 -0.00003 -0.00002 0.00002 0.00002 0.00007 0.00007 -0.00031 -0.00035 -0.00035 -0.00036 -0.00040 -0.00040 0.00023 0.00020 0.00021 0.00025 0.00022 0.00023 0.00023 0.00021 0.00021 -0.00012 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 -0.00001 -0.00002 0.00001 0.00002 0.00000 0.00003 -0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00005 0.00002 0.00001 0.00005 0.00000 -0.00005 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00017 -0.00021 -0.00017 -0.00006 -0.00006 -0.00006 0.00000 0.00005 0.00001 0.00026 0.00027 -0.00013 -0.00012 -0.00013 0.00001 0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00004 -0.00003 -0.00002 0.00002 0.00002 0.00007 0.00007 -0.00031 -0.00035 -0.00035 -0.00036 -0.00040 -0.00040 0.00023 0.00020 0.00021 0.00025 0.00022 0.00023 0.00023 0.00021 0.00021 -0.00012 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00011 -0.00010 -0.00010 3.67285 3.11910 3.01054 3.02223 2.59476 2.77740 2.77880 2.54245 2.48933 2.52048 2.55686 2.85554 2.90224 2.90774 2.06428 2.06536 2.06626 2.06700 2.06678 2.06634 2.06630 2.62684 2.62368 2.82926 2.04272 2.06056 2.06699 2.06723 2.85738 2.05741 2.06136 2.85993 2.05747 2.06298 2.06692 2.06469 2.06433 2.06683 2.06350 2.06429 2.02373 2.08351 2.03873 1.77794 1.72037 1.76269 2.18287 2.17437 2.16547 2.03422 2.05467 1.94782 1.92099 1.86035 1.93941 1.89941 1.89325 2.17861 2.03655 2.06791 1.93732 1.91654 1.94261 1.88874 1.88898 1.88810 1.94313 1.91887 1.93252 1.88906 1.89029 1.88850 2.07789 2.04387 2.16134 2.11569 2.04420 2.12329 2.02181 2.12018 2.14119 1.94782 1.91961 1.91842 1.90226 1.90122 1.87283 1.93855 1.80784 1.89238 1.95641 1.96005 1.90156 1.95746 1.80288 1.88860 1.94976 1.95658 1.90128 1.90188 1.94181 1.93377 1.88978 1.89414 1.90136 1.89484 1.94794 1.93510 1.88968 1.89358 1.90139 1.10014 -1.19115 -2.99275 0.25787 2.51210 -2.00307 0.69723 -1.48252 2.98631 0.19135 -2.96291 1.43495 -2.74486 -0.72664 1.32172 -2.85934 -0.84543 0.00078 3.12588 3.12285 -0.00517 0.00305 -3.12177 -0.00267 3.14021 0.93760 -2.21940 -1.22421 1.90197 3.00923 -0.14777 -1.12014 3.07535 0.98510 1.03125 -1.05645 3.13648 3.11486 1.02716 -1.06309 -0.98824 -3.08157 1.11575 3.12825 1.03492 -1.05094 1.04096 -1.05236 -3.13823 -3.12288 0.01686 0.00538 -3.13807 -0.00122 -3.14093 3.13903 -0.00068 -3.13398 -1.02048 1.03784 0.00891 2.12241 -2.10246 3.06987 -1.13095 0.98704 1.05680 3.13916 -1.02604 -1.09081 0.99155 3.10954 3.03332 -1.16839 0.95478 1.01866 3.10014 -1.05988 -1.12104 0.96043 3.08360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001634 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.238323e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 10 10 10 11 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 5 12 16 17 9 12 9 13 9 10 11 20 21 22 23 24 25 26 14 14 15 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.9436 1.6506 1.5931 1.5993 1.3731 1.4697 1.4705 1.3454 1.3173 1.3338 1.353 1.5111 1.5358 1.5387 1.0924 1.0929 1.0934 1.0938 1.0937 1.0935 1.0934 1.3901 1.3884 1.4972 1.081 1.0904 1.0938 1.0939 1.5121 1.0887 1.0908 1.5134 1.0888 1.0917 1.0938 1.0926 1.0924 1.0937 1.092 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 1 1 1 3 3 4 2 2 2 9 9 9 9 9 10 10 11 6 6 7 8 8 8 21 21 22 8 8 8 24 24 25 3 3 6 7 7 14 12 12 13 13 13 13 28 28 29 4 4 4 18 18 31 5 5 5 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 12 16 17 12 13 10 11 20 11 20 20 7 8 8 21 22 23 22 23 23 24 25 26 25 26 26 6 14 14 14 15 15 13 27 27 28 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 115.9541 119.3751 116.81 101.8656 98.5696 100.9972 125.0694 124.5819 124.0729 116.5516 117.7245 111.6026 110.0642 106.59 111.1199 108.828 108.4753 124.8257 116.6854 118.4824 111.0004 109.8094 111.3034 108.2166 108.23 108.18 111.333 109.9432 110.7248 108.2352 108.3057 108.2031 119.0557 117.1038 123.8362 121.2194 117.1235 121.6571 115.8417 121.4757 122.6824 111.602 109.9869 109.9159 108.9926 108.9309 107.3054 111.0705 103.583 108.4254 112.093 112.3028 108.9512 112.1533 103.2973 108.2089 111.7129 112.1036 108.9355 108.9696 111.2584 110.7954 108.277 108.5262 108.9395 108.5662 111.6084 110.8733 108.2708 108.4947 108.9417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 12 12 9 9 13 13 9 9 10 10 11 11 20 20 9 9 9 11 11 11 20 20 20 9 9 9 10 10 10 20 20 20 3 3 6 6 7 7 15 15 7 7 7 14 14 14 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 3 3 4 4 4 5 5 5 12 12 16 16 16 17 17 17 9 9 12 12 9 9 13 13 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 12 12 12 16 16 16 17 17 17 6 14 18 31 32 19 33 34 7 8 3 14 6 8 14 15 6 7 6 7 6 7 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 13 27 13 27 12 27 12 27 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 63.0428 -68.2362 -171.462 14.7784 143.9361 -114.7642 39.9483 -84.945 171.1028 10.9488 -169.7777 82.2243 -157.2618 -41.6258 75.7285 -163.8291 -48.4397 0.0444 179.0989 178.9241 -0.2972 0.1752 -178.8636 -0.1525 179.9238 53.7206 -127.1625 -70.1425 108.9745 172.4163 -8.4668 -64.1811 176.2029 56.44 59.0841 -60.5319 179.7052 178.4659 58.8499 -60.913 -56.6229 -176.5618 63.9269 179.2341 59.2952 -60.216 59.6418 -60.2971 -179.8083 -178.9252 0.9679 0.3101 -179.7967 -0.0715 -179.9632 179.8487 -0.0431 -179.5457 -58.4492 59.4839 0.531 121.6276 -120.4393 175.8778 -64.8103 56.5412 60.536 179.848 -58.8005 -62.5119 56.8 178.1516 173.8034 -66.9375 54.7111 58.372 177.6311 -60.7202 -64.2245 55.0346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 560 A 560 880 579 81 81 1883.5904179795 40 40 40 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 -0.0415838711 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.943592 0.000000 3.051212 1.650564 0.000000 3.058300 1.593103 2.518668 0.000000 3.023114 1.599288 2.463489 2.463281 0.000000 3.589696 2.977436 2.318943 3.057274 4.404728 0.000000 5.711272 5.207944 4.070131 5.326133 6.474878 2.374591 0.000000 5.284760 5.164379 4.751594 4.876940 6.688243 2.433016 2.446341 0.000000 4.736601 4.320511 3.530273 4.292450 5.737556 1.345420 1.333769 1.511082 0.000000 5.528920 5.176706 5.051450 4.431658 6.625068 2.939205 3.576846 1.535797 2.520092 0.000000 4.861902 5.316506 5.189487 5.283779 6.911477 3.056164 3.423595 1.538715 2.499277 2.535607 0.000000 3.655295 2.685908 1.373088 3.170332 3.801265 1.317290 2.697236 3.635923 2.264920 4.180499 4.240721 0.000000 5.745607 5.035971 3.602532 5.388003 6.061088 2.733172 1.353045 3.685455 2.299737 4.684542 4.545935 2.354227 0.000000 4.841699 3.921366 2.357308 4.466653 4.774620 2.388889 2.388656 4.204004 2.693171 4.981353 4.931429 1.390076 1.388378 0.000000 7.114327 6.406835 4.876150 6.809397 7.286206 4.229389 2.432981 4.876543 3.656640 5.934741 5.730850 3.755899 1.497179 2.520125 0.000000 3.434893 2.712191 3.858489 1.469725 3.603642 3.767166 6.030073 4.959810 4.819403 4.210114 5.184809 4.286798 6.369681 5.639669 7.840091 0.000000 3.484455 2.712035 3.304709 3.889693 1.470483 5.416058 7.318317 7.747571 6.710802 7.869611 7.823034 4.645353 6.742985 5.397765 7.830137 4.945134 0.000000 3.980056 3.423821 4.844350 2.458524 3.767031 5.186132 7.496221 6.440718 6.301114 5.653430 6.537626 5.544424 7.745448 6.887790 9.202043 1.512061 4.944935 0.000000 4.186893 3.380989 3.225655 4.684236 2.476106 5.465438 6.971643 7.864232 6.631629 8.210499 8.023358 4.426159 6.161649 4.798435 7.031544 5.940353 1.513410 6.206700 0.000000 6.321392 6.172004 5.595084 5.880813 7.663719 3.305644 2.467659 1.092367 2.102196 2.152856 2.150863 4.364419 3.817761 4.646490 4.740238 5.991442 8.702456 7.479969 8.709619 0.000000 4.722461 4.376131 4.545421 3.533076 5.807970 2.714336 4.062038 2.180890 2.817019 1.092941 2.785015 3.936836 4.987968 4.984964 6.368692 3.151933 7.083871 4.578579 7.582000 3.068829 0.000000 6.260515 6.094482 6.095779 5.297196 7.557238 3.970748 4.431377 2.166196 3.461374 1.093415 2.778698 5.241945 5.634056 6.027063 6.808018 4.833509 8.804925 6.173586 9.215346 2.475767 1.771225 0.000000 6.137085 5.450274 5.145563 4.554203 6.764391 3.206895 3.580530 2.185337 2.761720 1.093807 3.494622 4.261599 4.583443 4.916402 5.734945 4.487812 8.069221 5.923423 8.345156 2.511491 1.771693 1.771516 0.000000 5.095996 5.692848 5.391813 5.923495 7.255757 3.401835 3.318469 2.188200 2.736507 3.494133 1.093690 4.376609 4.345719 4.841666 5.373245 5.997522 8.009340 7.330475 8.045282 2.501069 3.796340 3.779252 4.343928 0.000000 5.658249 6.203806 6.205838 6.024714 7.801511 4.054991 4.314467 2.170501 3.448068 2.771582 1.093460 5.287853 5.523943 5.986983 6.638068 5.697288 8.752008 6.985040 9.039160 2.484448 3.116834 2.565863 3.779712 1.772076 0.000000 3.891323 4.532493 4.685872 4.569166 6.127764 2.828776 3.910992 2.180379 2.785320 2.790772 1.093440 3.985324 4.838524 4.916066 6.158518 4.391558 7.017723 5.655325 7.358400 3.065884 2.594050 3.141929 3.795404 1.772849 1.771515 0.000000 5.264516 4.236040 2.597560 4.944068 4.751634 3.360040 3.379227 5.284594 3.773928 6.021513 5.968455 2.161004 2.171834 1.080962 2.781844 6.252663 5.155587 7.370159 4.300973 5.710441 5.968316 7.080471 5.904573 5.824486 7.036318 5.895096 0.000000 7.323694 6.514214 4.900568 7.048936 7.179572 4.766359 3.353714 5.786397 4.449512 6.782792 6.595459 4.010318 2.152343 2.632671 1.090404 8.215487 7.572970 9.490037 6.608783 5.753494 7.106666 7.714696 6.556616 6.227889 7.556464 6.906507 2.442784 0.000000 7.428727 6.986399 5.535365 7.486912 7.958961 4.702608 2.720497 5.028662 3.978967 6.273562 5.674754 4.373739 2.134818 3.238186 1.093803 8.436529 8.425947 9.818234 7.610383 4.777719 6.772893 7.052239 6.209840 5.132383 6.529419 6.193674 3.545799 1.778116 0.000000 7.872800 7.031172 5.518903 7.217696 7.909845 4.701855 2.726497 5.045362 3.983409 5.960505 6.100088 4.367144 2.134021 3.230818 1.093933 8.192165 8.572897 9.588357 7.830943 4.746187 6.514878 6.778803 5.593498 5.848376 6.914135 6.630961 3.534624 1.777538 1.762088 0.000000 4.397581 3.509375 4.337827 2.024113 4.386268 3.907062 5.951037 4.763384 4.763944 3.741683 5.227842 4.547741 6.396668 5.817654 7.831273 1.088734 5.804540 2.170255 6.700583 5.705114 2.754502 4.307403 3.839838 6.139761 5.647504 4.606454 6.495295 8.276196 8.473158 8.040236 0.000000 2.965275 2.855436 3.995814 2.088886 4.052823 3.502969 5.746714 4.419725 4.460222 3.813007 4.372275 4.234601 6.225471 5.613311 7.721599 1.090826 5.258075 2.174426 6.195961 5.485948 2.734920 4.347975 4.345303 5.181231 4.834537 3.488180 6.327026 8.180367 8.190696 8.134285 1.773875 0.000000 4.386285 3.524488 4.187540 4.419352 2.020943 6.318830 8.250737 8.644950 7.630762 8.640905 8.773535 5.556493 7.656387 6.292807 8.716454 5.389414 1.088766 5.128972 2.166798 9.609356 7.811354 9.563811 8.779346 9.019768 9.673920 7.948727 5.992300 8.411635 9.370258 9.408235 6.212041 5.846552 0.000000 2.992624 2.887686 3.748244 4.191884 2.087423 5.605944 7.576414 7.808307 6.887238 7.987298 7.668528 4.990846 7.110420 5.832314 8.246980 5.026657 1.091678 4.948846 2.173828 8.797417 7.163417 8.855647 8.327763 7.815965 8.553446 6.785878 5.695257 8.059700 8.731059 9.053875 5.999907 5.151202 1.774422 0.000000 4.688567 4.402154 5.810462 3.394325 4.844387 5.855124 8.107223 6.761080 6.851340 5.835278 6.768584 6.384020 8.497512 7.746624 9.972508 2.134916 5.976425 1.093765 7.262996 7.773961 4.763827 6.172003 6.164177 7.636334 7.053158 5.896013 8.306904 10.338868 10.547773 10.318204 2.499243 2.516024 6.142136 5.889972 0.000000 3.434865 3.207656 4.799139 2.768753 3.390266 5.411660 7.780969 6.843046 6.608264 6.258356 6.760967 5.647811 7.940390 6.988176 9.390622 2.162883 4.331175 1.092586 5.694086 7.918991 5.178379 6.811915 6.631416 7.442748 7.264471 5.787027 7.393132 9.614022 9.955564 9.888134 3.079051 2.514451 4.509878 4.158694 1.771897 0.000000 4.714580 3.777619 5.060695 2.697410 3.751866 5.665300 7.916577 7.063474 6.803374 6.212737 7.340568 5.863510 8.053905 7.128733 9.458274 2.156971 4.951824 1.092397 6.208998 8.065936 5.187434 6.788718 6.306558 8.134084 7.830719 6.520448 7.509879 9.670158 10.168201 9.788820 2.515252 3.078255 4.945354 5.149537 1.774524 1.778159 0.000000 4.920437 4.376270 4.284359 5.713254 3.402227 6.477277 7.898820 8.847682 7.612395 9.250743 8.922108 5.431867 7.035880 5.702270 7.797540 6.909144 2.130888 7.054756 1.093716 9.682533 8.618352 10.243963 9.415738 8.874046 9.936644 8.240529 5.115994 7.290077 8.314431 8.641120 7.715325 7.134413 2.475056 2.519898 8.089644 6.440864 7.049391 0.000000 3.743164 3.174169 2.748744 4.621787 2.811283 4.806863 6.163558 7.143565 5.887257 7.657769 7.237459 3.755781 5.356865 4.049263 6.220195 5.875186 2.167933 6.360016 1.091955 7.949392 7.111135 8.658179 7.856266 7.159096 8.277412 6.628993 3.604036 5.845005 6.706846 7.092756 6.626494 5.968762 3.079049 2.507688 7.384566 5.876647 6.515098 1.771276 0.000000 4.891438 3.697418 3.240788 4.751990 2.707026 5.543241 6.899635 7.972412 6.663810 8.254434 8.333118 4.399884 5.989504 4.612675 6.764484 6.118482 2.159114 6.443956 1.092373 8.761633 7.682807 9.300024 8.245099 8.396842 9.364380 7.752794 3.987194 6.261951 7.461373 7.468086 6.741505 6.512985 2.523895 3.078624 7.531351 6.085363 6.296159 1.774115 1.777650 0.000000 C12H21N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7331,-.5423,1.8637;-1.6866,.0266,.0058;-.5555,1.1677,-.3721;-1.4529,-1.0575,-1.1378;-2.9821,.782,-.5499;1.2804,-.2139,-.059;3.4782,.6828,-.1264;3.1694,-1.7108,.2735;2.6193,-.3289,.0072;2.6274,-2.7384,-.731;2.8591,-2.1328,1.7203;.8031,.9951,-.2729;2.968,1.9174,-.341;1.5978,2.1257,-.423;3.9441,3.0433,-.4872;-1.571,-2.51,-.947;-3.7502,1.7735,.2177;-3.0139,-2.9539,-1.0318;-3.0439,3.11,.2913;4.2535,-1.6426,.1577;1.5456,-2.8548,-.627;3.0944,-3.7112,-.5545;2.8418,-2.4387,-1.7609;3.2554,-1.4102,2.4392;3.3103,-3.1065,1.9297;1.78,-2.2158,1.8761;1.1649,3.1012,-.5942;3.4375,3.9953,-.6485;4.5655,3.1182,.4098;4.6127,2.8496,-1.3311;-.9673,-2.9237,-1.7531;-1.1132,-2.7706,.0082;-4.688,1.8432,-.3311;-3.9491,1.3589,1.2077;-3.0553,-4.0445,-.9592;-3.6064,-2.5335,-.2158;-3.4572,-2.6524,-1.9836;-3.7103,3.8299,.775;-2.1246,3.0472,.8773;-2.8028,3.4784,-.7084; 0.4118104 0.2343746 0.1747318 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= 560 RedAO= T EigKep= 3.94D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 9.47D-07 NBFU= 559 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= 575 575 575 575 575 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1545.07091027534 -1545.07091028 1 1.540528355302e+03 -7.405457240123e+03 2.436298589192e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12369 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.87D-14 1.00D-09 XBig12= 1.92D+02 5.26D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.87D-14 1.00D-09 XBig12= 3.47D+01 1.68D+00. 120 vectors produced by pass 2 Test12= 3.87D-14 1.00D-09 XBig12= 2.12D-01 5.21D-02. 120 vectors produced by pass 3 Test12= 3.87D-14 1.00D-09 XBig12= 1.18D-03 3.67D-03. 120 vectors produced by pass 4 Test12= 3.87D-14 1.00D-09 XBig12= 6.74D-06 2.34D-04. 98 vectors produced by pass 5 Test12= 3.87D-14 1.00D-09 XBig12= 1.07D-08 1.00D-05. 30 vectors produced by pass 6 Test12= 3.87D-14 1.00D-09 XBig12= 1.57D-11 2.64D-07. 3 vectors produced by pass 7 Test12= 3.87D-14 1.00D-09 XBig12= 1.96D-14 9.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 731 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.008 4.133 315.037 -2.228 -13.536 255.186 316.868 1.102 313.118 -0.555 -19.285 274.853 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24746.200S 2024-09-21T05:06:10.000 -88.81762 -77.21720 -19.18548 -19.16553 -19.16481 -14.32218 -14.31667 -10.29493 -10.25253 -10.23591 -10.23295 -10.23231 -10.18609 -10.17723 -10.16543 -10.16024 -10.16006 -10.15501 -10.15337 -7.90568 -6.69680 -5.87018 -5.86230 -5.86209 -4.85934 -4.85849 -4.85729 -1.11959 -1.07068 -1.04684 -0.99482 -0.89905 -0.82831 -0.78984 -0.77659 -0.76095 -0.74407 -0.72812 -0.68151 -0.67890 -0.66430 -0.64430 -0.63316 -0.58601 -0.57470 -0.54672 -0.53420 -0.52142 -0.49383 -0.48622 -0.47722 -0.47235 -0.46056 -0.44994 -0.44174 -0.43832 -0.43595 -0.42551 -0.41635 -0.41369 -0.40481 -0.40045 -0.38920 -0.38598 -0.38573 -0.37878 -0.37242 -0.36840 -0.35941 -0.34576 -0.33992 -0.33705 -0.33629 -0.33449 -0.32172 -0.30832 -0.30425 -0.27667 -0.27277 -0.25859 -0.25433 -0.04208 -0.03328 -0.00209 0.01104 0.01548 0.01927 0.02397 0.02674 0.03007 0.03178 0.03286 0.04021 0.04430 0.04780 0.04991 0.05445 0.05919 0.06234 0.06494 0.06941 0.07179 0.07307 0.07675 0.07883 0.08219 0.08610 0.08783 0.08946 0.09375 0.09638 0.09750 0.10825 0.10952 0.11398 0.11438 0.11692 0.12115 0.12369 0.12736 0.13261 0.13530 0.13793 0.14031 0.14202 0.14712 0.14909 0.15716 0.15894 0.16359 0.16657 0.17303 0.17576 0.17653 0.18173 0.18295 0.18554 0.18830 0.19176 0.19356 0.19573 0.20054 0.20763 0.21102 0.21602 0.21678 0.21921 0.22596 0.22817 0.23069 0.23213 0.23675 0.23929 0.24220 0.24456 0.24694 0.24940 0.25459 0.25685 0.25868 0.26312 0.26518 0.26947 0.27351 0.27801 0.27962 0.28062 0.28338 0.29183 0.29414 0.29579 0.30270 0.30557 0.30923 0.31000 0.31466 0.31796 0.32205 0.32427 0.33554 0.33704 0.33972 0.34514 0.35045 0.35649 0.35948 0.36301 0.36962 0.37342 0.37914 0.38700 0.38840 0.38967 0.39682 0.40522 0.40989 0.41448 0.42262 0.42725 0.43273 0.43646 0.44199 0.44518 0.45212 0.45634 0.46216 0.48107 0.48280 0.49253 0.50475 0.51216 0.51930 0.52280 0.53089 0.54005 0.54562 0.55483 0.55879 0.56338 0.57507 0.58269 0.59307 0.59962 0.60094 0.60683 0.60778 0.61769 0.62358 0.62791 0.63400 0.63688 0.64272 0.64740 0.65314 0.66321 0.66912 0.68305 0.68803 0.68946 0.69253 0.69646 0.70336 0.70797 0.71229 0.71402 0.71937 0.72575 0.72797 0.73330 0.73851 0.73942 0.75128 0.75775 0.76145 0.77110 0.77420 0.77718 0.78959 0.79536 0.80358 0.81502 0.82386 0.83576 0.84735 0.86566 0.86948 0.87578 0.88148 0.90545 0.90931 0.92175 0.92583 0.93537 0.93849 0.95249 0.95760 0.96451 0.98194 0.98899 0.99153 0.99470 1.00740 1.00990 1.01680 1.02355 1.02688 1.03235 1.05978 1.06926 1.07600 1.09234 1.09478 1.10439 1.13737 1.15082 1.15718 1.16987 1.17225 1.19486 1.20086 1.21284 1.22237 1.23366 1.24021 1.25412 1.26386 1.26791 1.27920 1.29222 1.29738 1.31412 1.33418 1.35318 1.37223 1.38266 1.39496 1.40421 1.41180 1.44464 1.45320 1.46174 1.46528 1.47004 1.47323 1.48018 1.49272 1.49933 1.50834 1.53759 1.54295 1.54742 1.55293 1.55671 1.55977 1.56411 1.56692 1.57219 1.57559 1.58806 1.59293 1.59852 1.61085 1.61770 1.62485 1.63050 1.63535 1.63968 1.64225 1.65269 1.65852 1.66593 1.66864 1.67190 1.67987 1.68839 1.69614 1.70779 1.72126 1.74081 1.75483 1.76334 1.76970 1.77404 1.77838 1.78147 1.79143 1.80315 1.80721 1.82449 1.83571 1.84092 1.84901 1.85167 1.86222 1.86929 1.87432 1.89563 1.92887 1.93708 1.94499 1.95076 1.95807 1.97172 1.98540 1.99096 1.99769 2.02594 2.03260 2.04648 2.05842 2.07175 2.07874 2.08554 2.11717 2.12471 2.12911 2.14270 2.16376 2.16903 2.18675 2.19476 2.21904 2.24416 2.28044 2.28583 2.28714 2.30119 2.31339 2.32771 2.33077 2.33261 2.35213 2.36831 2.37760 2.44163 2.44848 2.46479 2.46655 2.47060 2.48774 2.49464 2.49966 2.50255 2.50720 2.52316 2.52484 2.52681 2.53521 2.53972 2.56825 2.57316 2.57937 2.58974 2.59191 2.60452 2.60986 2.61312 2.63486 2.64128 2.64893 2.65165 2.65618 2.65776 2.67898 2.70165 2.70686 2.71475 2.72149 2.72709 2.73709 2.75018 2.77864 2.79322 2.79678 2.80208 2.81156 2.81588 2.83917 2.84410 2.86069 2.86605 2.87887 2.88168 2.88387 2.90279 2.92641 2.93524 2.95242 2.96548 2.97294 2.98488 2.99596 3.00633 3.00883 3.02326 3.07427 3.08274 3.09715 3.11376 3.13947 3.14383 3.16074 3.22381 3.26214 3.26769 3.28921 3.31727 3.35089 3.40816 3.44769 3.48306 3.49757 3.55211 3.71114 3.79648 3.79852 3.80147 3.81042 3.81547 3.81606 3.81982 3.82610 3.83718 3.84242 3.84587 3.86488 3.90473 3.94448 3.96313 3.97576 3.98475 3.99462 4.05871 4.17482 4.22329 4.22672 4.24107 4.29941 4.33504 4.49291 4.55410 4.94302 5.03252 5.06735 5.08868 5.11140 5.13107 5.19004 5.32065 5.43134 5.49836 5.71274 7.25215 8.00394 13.97525 14.01379 14.05283 17.38110 17.40752 17.50436 23.73879 23.85339 23.85421 23.85705 23.91030 23.93747 23.97664 23.97820 23.98131 23.98983 24.00502 24.11271 35.62672 35.71921 49.89561 49.90689 49.94414 163.37587 189.20622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.137780 0.063504 -0.036837 -0.107373 -0.048878 0.150062 -0.104494 0.214682 -0.724787 -0.548501 -0.530887 -0.204655 0.080290 0.046635 -0.291060 -0.148474 -0.238575 -0.593100 -0.513898 0.158059 0.168800 0.153447 0.157831 0.156037 0.156090 0.164685 0.180660 0.170453 0.179065 0.180228 0.199466 0.211409 0.198490 0.201505 0.171724 0.180924 0.168149 0.172460 0.175715 0.168929 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O N N C C C C C C C C C C C C -0.137780 0.063504 -0.036837 -0.107373 -0.048878 0.150062 -0.104494 0.372741 -0.724787 -0.068422 -0.054075 -0.204655 0.080290 0.227296 0.238685 0.262400 0.161420 -0.072303 0.003206 -0.00000 -3.48606230e-01 7.37326656e-01 -7.04263800e-01 3.17008405e+02 4.13314433e+00 3.15037493e+02 -2.22776163e+00 -1.35357420e+01 2.55185519e+02 -6.3294 -0.0020 -0.0005 0.0006 3.8498 8.1295 16.0507 23.9263 28.6144 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7863 23.7866 28.4216 40.3621 51.1255 59.6738 72.4199 90.0802 94.9395 118.9947 151.2373 164.6223 182.3197 188.0064 216.9521 219.1844 233.3042 238.8554 261.6575 265.4343 275.6683 294.4831 300.7799 328.7704 344.6816 375.6181 391.1172 423.4095 462.3206 475.8093 503.2723 548.8053 579.9004 612.1262 629.8587 656.9271 704.7614 750.5401 768.9460 786.3687 816.3950 819.9167 820.4929 866.3407 871.3388 926.9772 940.6508 944.0004 966.4586 972.3393 997.5591 1001.9108 1007.6560 1037.3467 1048.0252 1056.4039 1107.6254 1108.6486 1113.9732 1116.4754 1171.6175 1174.8020 1177.8329 1187.5924 1253.8547 1313.5315 1314.7553 1320.3899 1334.7260 1361.9194 1389.7732 1392.0049 1393.0717 1394.8665 1398.1914 1412.8766 1413.4064 1423.6721 1446.8069 1459.6604 1466.4109 1467.1990 1469.9672 1473.7050 1475.3725 1475.7295 1476.3192 1482.6551 1495.8065 1496.8700 1498.8064 1588.8335 1613.0752 3022.2251 3025.7905 3034.1739 3034.6448 3036.0165 3061.4692 3071.7278 3078.7699 3089.7373 3090.9082 3091.1905 3094.1625 3101.9948 3103.0223 3104.6207 3106.2578 3108.3377 3126.2079 3138.0728 3141.2641 3220.7678 3.6767 3.4933 2.9925 4.1644 3.8905 3.1749 2.8390 3.6186 1.1060 3.5996 3.0095 3.7504 2.8349 2.4548 3.6550 4.5887 1.2267 1.5476 1.3814 1.3911 1.7898 3.2046 3.1661 4.0362 6.9391 3.7114 4.7469 3.3060 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0.000001611 0.000000378 0.000005672 -0.000000430 -0.000001135 -0.000005232 -0.000001641 0.000000559 0.000001911 -0.000000321 -0.000000925 0.000002926 0.000000459 -0.000000139 0.000004271 -0.000000690 0.000000730 0.000003581 0.000001402 -0.000000324 0.000000429 -0.000002566 -0.000000386 0.000002942 -0.000002983 -0.000000461 0.000001521 -0.000002769 0.000002465 -0.000002461 0.000001424 0.000000130 -0.000004654 0.000002062 0.000000519 -0.000004265 0.000000567 0.000001463 -0.000003163 0.000002321 0.000001534 0.000004748 0.000003521 -0.000000242 0.000003165 -0.000002751 -0.000000135 -0.000002811 0.000000052 -0.000000560 -0.000002972 -0.000002564 -0.000000642 0.000003492 -0.000000386 0.000000422 0.000002056 0.000000970 -0.000000431 0.000003205 0.000000078 -0.000000006 -0.000004399 0.000000509 -0.000000220 -0.000004306 0.000000546 0.000000375 -0.000003585 0.000001166 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6187,-2.1389,.2592;-1.6945,-.2005,.3799;-.4196,.5266,1.1351;-1.82,.6613,-.9541;-2.8778,.4218,1.2576;1.1378,.0283,-.5092;3.4419,.4765,-.1503;2.7269,-.5125,-2.2705;2.4266,.0377,-.8955;1.875,.1696,-3.351;2.5233,-2.0377,-2.2848;.8813,.4916,.6969;3.1583,.9443,1.0872;1.8552,.9703,1.5655;4.3083,1.4318,1.9128;-2.1929,.1164,-2.2672;-3.3373,-.1389,2.537;-3.6936,-.018,-2.3936;-2.3815,.1665,3.67;3.7806,-.3021,-2.4673;.8128,-.0409,-3.2032;2.1627,-.2011,-4.3386;2.0135,1.2546,-3.3401;3.1386,-2.5284,-1.5254;2.7996,-2.4417,-3.2625;1.4765,-2.2901,-2.0943;1.6019,1.3392,2.5495;3.98,1.7798,2.8926;5.0393,.6292,2.0466;4.8162,2.2518,1.3968;-1.786,.8417,-2.9698;-1.679,-.836,-2.4038;-4.3046,.3379,2.6864;-3.4879,-1.212,2.4046;-3.9364,-.3551,-3.4054;-4.0869,-.7505,-1.6848;-4.185,.9422,-2.2205;-2.8301,-.1776,4.6062;-1.4262,-.346,3.5394;-2.1999,1.2409,3.7471; Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C12H21N2O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6187,-2.1389,.2592;-1.6945,-.2005,.3799;-.4196,.5266,1.1351;-1.82,.6613,-.9541;-2.8778,.4218,1.2576;1.1378,.0283,-.5092;3.4419,.4765,-.1503;2.7269,-.5125,-2.2705;2.4266,.0377,-.8955;1.875,.1696,-3.351;2.5233,-2.0377,-2.2848;.8813,.4916,.6969;3.1583,.9443,1.0872;1.8552,.9703,1.5655;4.3083,1.4318,1.9128;-2.1929,.1164,-2.2672;-3.3373,-.1389,2.537;-3.6936,-.018,-2.3936;-2.3815,.1665,3.67;3.7806,-.3021,-2.4673;.8128,-.0409,-3.2032;2.1627,-.2011,-4.3386;2.0135,1.2546,-3.3401;3.1386,-2.5284,-1.5254;2.7996,-2.4417,-3.2625;1.4765,-2.2901,-2.0943;1.6019,1.3392,2.5495;3.98,1.7798,2.8926;5.0393,.6292,2.0466;4.8162,2.2518,1.3968;-1.786,.8417,-2.9698;-1.679,-.836,-2.4038;-4.3046,.3379,2.6864;-3.4879,-1.212,2.4046;-3.9364,-.3551,-3.4054;-4.0869,-.7505,-1.6848;-4.185,.9422,-2.2205;-2.8301,-.1776,4.6063;-1.4262,-.346,3.5394;-2.1999,1.2409,3.7471; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Diazinon CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 560 A 560 880 579 81 81 1883.5904179795 40 40 40 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 -0.0415838711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.943592 0.000000 3.051212 1.650564 0.000000 3.058300 1.593103 2.518668 0.000000 3.023114 1.599288 2.463489 2.463281 0.000000 3.589696 2.977436 2.318943 3.057274 4.404728 0.000000 5.711272 5.207944 4.070131 5.326133 6.474878 2.374591 0.000000 5.284760 5.164379 4.751594 4.876940 6.688243 2.433016 2.446341 0.000000 4.736601 4.320511 3.530273 4.292450 5.737556 1.345420 1.333769 1.511082 0.000000 5.528920 5.176706 5.051450 4.431658 6.625068 2.939205 3.576846 1.535797 2.520092 0.000000 4.861902 5.316506 5.189487 5.283779 6.911477 3.056164 3.423595 1.538715 2.499277 2.535607 0.000000 3.655295 2.685908 1.373088 3.170332 3.801265 1.317290 2.697236 3.635923 2.264920 4.180499 4.240721 0.000000 5.745607 5.035971 3.602532 5.388003 6.061088 2.733172 1.353045 3.685455 2.299737 4.684542 4.545935 2.354227 0.000000 4.841699 3.921366 2.357308 4.466653 4.774620 2.388889 2.388656 4.204004 2.693171 4.981353 4.931429 1.390076 1.388378 0.000000 7.114327 6.406835 4.876150 6.809397 7.286206 4.229389 2.432981 4.876543 3.656640 5.934741 5.730850 3.755899 1.497179 2.520125 0.000000 3.434893 2.712191 3.858489 1.469725 3.603642 3.767166 6.030073 4.959810 4.819403 4.210114 5.184809 4.286798 6.369681 5.639669 7.840091 0.000000 3.484455 2.712035 3.304709 3.889693 1.470483 5.416058 7.318317 7.747571 6.710802 7.869611 7.823034 4.645353 6.742985 5.397765 7.830137 4.945134 0.000000 3.980056 3.423821 4.844350 2.458524 3.767031 5.186132 7.496221 6.440718 6.301114 5.653430 6.537626 5.544424 7.745448 6.887790 9.202043 1.512061 4.944935 0.000000 4.186893 3.380989 3.225655 4.684236 2.476106 5.465438 6.971643 7.864232 6.631629 8.210499 8.023358 4.426159 6.161649 4.798435 7.031544 5.940353 1.513410 6.206700 0.000000 6.321392 6.172004 5.595084 5.880813 7.663719 3.305644 2.467659 1.092367 2.102196 2.152856 2.150863 4.364419 3.817761 4.646490 4.740238 5.991442 8.702456 7.479969 8.709619 0.000000 4.722461 4.376131 4.545421 3.533076 5.807970 2.714336 4.062038 2.180890 2.817019 1.092941 2.785015 3.936836 4.987968 4.984964 6.368692 3.151933 7.083871 4.578579 7.582000 3.068829 0.000000 6.260515 6.094482 6.095779 5.297196 7.557238 3.970748 4.431377 2.166196 3.461374 1.093415 2.778698 5.241945 5.634056 6.027063 6.808018 4.833509 8.804925 6.173586 9.215346 2.475767 1.771225 0.000000 6.137085 5.450274 5.145563 4.554203 6.764391 3.206895 3.580530 2.185337 2.761720 1.093807 3.494622 4.261599 4.583443 4.916402 5.734945 4.487812 8.069221 5.923423 8.345156 2.511491 1.771693 1.771516 0.000000 5.095996 5.692848 5.391813 5.923495 7.255757 3.401835 3.318469 2.188200 2.736507 3.494133 1.093690 4.376609 4.345719 4.841666 5.373245 5.997522 8.009340 7.330475 8.045282 2.501069 3.796340 3.779252 4.343928 0.000000 5.658249 6.203806 6.205838 6.024714 7.801511 4.054991 4.314467 2.170501 3.448068 2.771582 1.093460 5.287853 5.523943 5.986983 6.638068 5.697288 8.752008 6.985040 9.039160 2.484448 3.116834 2.565863 3.779712 1.772076 0.000000 3.891323 4.532493 4.685872 4.569166 6.127764 2.828776 3.910992 2.180379 2.785320 2.790772 1.093440 3.985324 4.838524 4.916066 6.158518 4.391558 7.017723 5.655325 7.358400 3.065884 2.594050 3.141929 3.795404 1.772849 1.771515 0.000000 5.264516 4.236040 2.597560 4.944068 4.751634 3.360040 3.379227 5.284594 3.773928 6.021513 5.968455 2.161004 2.171834 1.080962 2.781844 6.252663 5.155587 7.370159 4.300973 5.710441 5.968316 7.080471 5.904573 5.824486 7.036318 5.895096 0.000000 7.323694 6.514214 4.900568 7.048936 7.179572 4.766359 3.353714 5.786397 4.449512 6.782792 6.595459 4.010318 2.152343 2.632671 1.090404 8.215487 7.572970 9.490037 6.608783 5.753494 7.106666 7.714696 6.556616 6.227889 7.556464 6.906507 2.442784 0.000000 7.428727 6.986399 5.535365 7.486912 7.958961 4.702608 2.720497 5.028662 3.978967 6.273562 5.674754 4.373739 2.134818 3.238186 1.093803 8.436529 8.425947 9.818234 7.610383 4.777719 6.772893 7.052239 6.209840 5.132383 6.529419 6.193674 3.545799 1.778116 0.000000 7.872800 7.031172 5.518903 7.217696 7.909845 4.701855 2.726497 5.045362 3.983409 5.960505 6.100088 4.367144 2.134021 3.230818 1.093933 8.192165 8.572897 9.588357 7.830943 4.746187 6.514878 6.778803 5.593498 5.848376 6.914135 6.630961 3.534624 1.777538 1.762088 0.000000 4.397581 3.509375 4.337827 2.024113 4.386268 3.907062 5.951037 4.763384 4.763944 3.741683 5.227842 4.547741 6.396668 5.817654 7.831273 1.088734 5.804540 2.170255 6.700583 5.705114 2.754502 4.307403 3.839838 6.139761 5.647504 4.606454 6.495295 8.276196 8.473158 8.040236 0.000000 2.965275 2.855436 3.995814 2.088886 4.052823 3.502969 5.746714 4.419725 4.460222 3.813007 4.372275 4.234601 6.225471 5.613311 7.721599 1.090826 5.258075 2.174426 6.195961 5.485948 2.734920 4.347975 4.345303 5.181231 4.834537 3.488180 6.327026 8.180367 8.190696 8.134285 1.773875 0.000000 4.386285 3.524488 4.187540 4.419352 2.020943 6.318830 8.250737 8.644950 7.630762 8.640905 8.773535 5.556493 7.656387 6.292807 8.716454 5.389414 1.088766 5.128972 2.166798 9.609356 7.811354 9.563811 8.779346 9.019768 9.673920 7.948727 5.992300 8.411635 9.370258 9.408235 6.212041 5.846552 0.000000 2.992624 2.887686 3.748244 4.191884 2.087423 5.605944 7.576414 7.808307 6.887238 7.987298 7.668528 4.990846 7.110420 5.832314 8.246980 5.026657 1.091678 4.948846 2.173828 8.797417 7.163417 8.855647 8.327763 7.815965 8.553446 6.785878 5.695257 8.059700 8.731059 9.053875 5.999907 5.151202 1.774422 0.000000 4.688567 4.402154 5.810462 3.394325 4.844387 5.855124 8.107223 6.761080 6.851340 5.835278 6.768584 6.384020 8.497512 7.746624 9.972508 2.134916 5.976425 1.093765 7.262996 7.773961 4.763827 6.172003 6.164177 7.636334 7.053158 5.896013 8.306904 10.338868 10.547773 10.318204 2.499243 2.516024 6.142136 5.889972 0.000000 3.434865 3.207656 4.799139 2.768753 3.390266 5.411660 7.780969 6.843046 6.608264 6.258356 6.760967 5.647811 7.940390 6.988176 9.390622 2.162883 4.331175 1.092586 5.694086 7.918991 5.178379 6.811915 6.631416 7.442748 7.264471 5.787027 7.393132 9.614022 9.955564 9.888134 3.079051 2.514451 4.509878 4.158694 1.771897 0.000000 4.714580 3.777619 5.060695 2.697410 3.751866 5.665300 7.916577 7.063474 6.803374 6.212737 7.340568 5.863510 8.053905 7.128733 9.458274 2.156971 4.951824 1.092397 6.208998 8.065936 5.187434 6.788718 6.306558 8.134084 7.830719 6.520448 7.509879 9.670158 10.168201 9.788820 2.515252 3.078255 4.945354 5.149537 1.774524 1.778159 0.000000 4.920437 4.376270 4.284359 5.713254 3.402227 6.477277 7.898820 8.847682 7.612395 9.250743 8.922108 5.431867 7.035880 5.702270 7.797540 6.909144 2.130888 7.054756 1.093716 9.682533 8.618352 10.243963 9.415738 8.874046 9.936644 8.240529 5.115994 7.290077 8.314431 8.641120 7.715325 7.134413 2.475056 2.519898 8.089644 6.440864 7.049391 0.000000 3.743164 3.174169 2.748744 4.621787 2.811283 4.806863 6.163558 7.143565 5.887257 7.657769 7.237459 3.755781 5.356865 4.049263 6.220195 5.875186 2.167933 6.360016 1.091955 7.949392 7.111135 8.658179 7.856266 7.159096 8.277412 6.628993 3.604036 5.845005 6.706846 7.092756 6.626494 5.968762 3.079049 2.507688 7.384566 5.876647 6.515098 1.771276 0.000000 4.891438 3.697418 3.240788 4.751990 2.707026 5.543241 6.899635 7.972412 6.663810 8.254434 8.333118 4.399884 5.989504 4.612675 6.764484 6.118482 2.159114 6.443956 1.092373 8.761633 7.682807 9.300024 8.245099 8.396842 9.364380 7.752794 3.987194 6.261951 7.461373 7.468086 6.741505 6.512985 2.523895 3.078624 7.531351 6.085363 6.296159 1.774115 1.777650 0.000000 C12H21N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7331,-.5423,1.8637;-1.6866,.0266,.0058;-.5555,1.1677,-.3721;-1.4529,-1.0575,-1.1378;-2.9821,.782,-.5499;1.2804,-.2139,-.059;3.4782,.6828,-.1264;3.1694,-1.7108,.2735;2.6193,-.3289,.0072;2.6274,-2.7384,-.731;2.8591,-2.1328,1.7203;.8031,.9951,-.2729;2.968,1.9174,-.341;1.5978,2.1257,-.423;3.9441,3.0433,-.4872;-1.571,-2.51,-.947;-3.7502,1.7735,.2177;-3.0139,-2.9539,-1.0318;-3.0439,3.11,.2913;4.2535,-1.6426,.1577;1.5456,-2.8548,-.627;3.0944,-3.7112,-.5545;2.8418,-2.4387,-1.7609;3.2554,-1.4102,2.4392;3.3103,-3.1065,1.9297;1.78,-2.2158,1.8761;1.1649,3.1012,-.5942;3.4375,3.9953,-.6485;4.5655,3.1182,.4098;4.6127,2.8496,-1.3311;-.9673,-2.9237,-1.7531;-1.1132,-2.7706,.0082;-4.688,1.8432,-.3311;-3.9491,1.3589,1.2077;-3.0553,-4.0445,-.9592;-3.6064,-2.5335,-.2158;-3.4572,-2.6524,-1.9836;-3.7103,3.8299,.775;-2.1246,3.0472,.8773;-2.8028,3.4784,-.7084; 0.4118104 0.2343746 0.1747318 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= 560 RedAO= T EigKep= 3.94D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 9.47D-07 NBFU= 559 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= 575 575 575 575 575 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1545.07091027539 -1545.07091028 1 1.540528355968e+03 -7.405457239993e+03 2.436298588396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 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. PT256S 2024-09-21T05:06:43.000 -88.81762 -77.21720 -19.18548 -19.16553 -19.16481 -14.32218 -14.31667 -10.29493 -10.25253 -10.23591 -10.23295 -10.23231 -10.18609 -10.17723 -10.16543 -10.16024 -10.16006 -10.15501 -10.15337 -7.90568 -6.69680 -5.87018 -5.86230 -5.86209 -4.85934 -4.85849 -4.85729 -1.11959 -1.07068 -1.04684 -0.99482 -0.89905 -0.82831 -0.78984 -0.77659 -0.76095 -0.74407 -0.72812 -0.68151 -0.67890 -0.66430 -0.64430 -0.63316 -0.58601 -0.57470 -0.54672 -0.53420 -0.52142 -0.49383 -0.48622 -0.47722 -0.47235 -0.46056 -0.44994 -0.44174 -0.43832 -0.43595 -0.42551 -0.41635 -0.41369 -0.40481 -0.40045 -0.38920 -0.38598 -0.38573 -0.37878 -0.37242 -0.36840 -0.35941 -0.34576 -0.33992 -0.33705 -0.33629 -0.33449 -0.32172 -0.30832 -0.30425 -0.27667 -0.27277 -0.25859 -0.25433 -0.04208 -0.03328 -0.00209 0.01104 0.01548 0.01927 0.02397 0.02674 0.03007 0.03178 0.03286 0.04021 0.04430 0.04780 0.04991 0.05445 0.05919 0.06234 0.06494 0.06941 0.07179 0.07307 0.07675 0.07883 0.08219 0.08610 0.08783 0.08946 0.09375 0.09638 0.09750 0.10825 0.10952 0.11398 0.11438 0.11692 0.12115 0.12369 0.12736 0.13261 0.13530 0.13793 0.14031 0.14202 0.14712 0.14909 0.15716 0.15894 0.16359 0.16657 0.17303 0.17576 0.17653 0.18173 0.18295 0.18554 0.18830 0.19176 0.19356 0.19573 0.20054 0.20763 0.21102 0.21602 0.21678 0.21921 0.22596 0.22817 0.23069 0.23213 0.23675 0.23929 0.24220 0.24456 0.24694 0.24940 0.25459 0.25685 0.25868 0.26312 0.26518 0.26947 0.27351 0.27801 0.27962 0.28062 0.28338 0.29183 0.29414 0.29579 0.30270 0.30557 0.30923 0.31000 0.31466 0.31796 0.32205 0.32427 0.33554 0.33704 0.33972 0.34514 0.35045 0.35649 0.35948 0.36301 0.36962 0.37342 0.37914 0.38700 0.38840 0.38967 0.39682 0.40522 0.40989 0.41448 0.42262 0.42725 0.43273 0.43646 0.44199 0.44518 0.45212 0.45634 0.46216 0.48107 0.48280 0.49253 0.50475 0.51216 0.51930 0.52280 0.53089 0.54005 0.54562 0.55483 0.55879 0.56338 0.57507 0.58269 0.59307 0.59962 0.60094 0.60683 0.60778 0.61769 0.62358 0.62791 0.63400 0.63688 0.64272 0.64740 0.65314 0.66321 0.66912 0.68305 0.68803 0.68946 0.69253 0.69646 0.70336 0.70797 0.71229 0.71402 0.71937 0.72575 0.72797 0.73330 0.73851 0.73942 0.75128 0.75775 0.76145 0.77110 0.77420 0.77718 0.78959 0.79536 0.80358 0.81502 0.82386 0.83576 0.84735 0.86566 0.86948 0.87578 0.88148 0.90545 0.90931 0.92175 0.92583 0.93537 0.93849 0.95249 0.95760 0.96451 0.98194 0.98899 0.99153 0.99470 1.00740 1.00990 1.01680 1.02355 1.02688 1.03235 1.05978 1.06926 1.07600 1.09234 1.09478 1.10439 1.13737 1.15082 1.15718 1.16987 1.17225 1.19486 1.20086 1.21284 1.22237 1.23366 1.24021 1.25412 1.26386 1.26791 1.27920 1.29222 1.29738 1.31412 1.33418 1.35318 1.37223 1.38266 1.39496 1.40421 1.41180 1.44464 1.45320 1.46174 1.46528 1.47004 1.47323 1.48018 1.49272 1.49933 1.50834 1.53759 1.54295 1.54742 1.55293 1.55671 1.55977 1.56411 1.56692 1.57219 1.57559 1.58806 1.59293 1.59852 1.61085 1.61770 1.62485 1.63050 1.63535 1.63968 1.64225 1.65269 1.65852 1.66593 1.66864 1.67190 1.67987 1.68839 1.69614 1.70779 1.72126 1.74081 1.75483 1.76334 1.76970 1.77404 1.77838 1.78147 1.79143 1.80315 1.80721 1.82449 1.83571 1.84092 1.84901 1.85167 1.86222 1.86929 1.87432 1.89563 1.92887 1.93708 1.94499 1.95076 1.95807 1.97172 1.98540 1.99096 1.99769 2.02594 2.03260 2.04648 2.05842 2.07175 2.07874 2.08554 2.11717 2.12471 2.12911 2.14270 2.16376 2.16903 2.18675 2.19476 2.21904 2.24416 2.28044 2.28583 2.28714 2.30119 2.31339 2.32771 2.33077 2.33261 2.35213 2.36831 2.37760 2.44163 2.44848 2.46479 2.46655 2.47060 2.48774 2.49464 2.49966 2.50255 2.50720 2.52316 2.52484 2.52681 2.53521 2.53972 2.56825 2.57316 2.57937 2.58974 2.59191 2.60452 2.60986 2.61312 2.63486 2.64128 2.64893 2.65165 2.65618 2.65776 2.67898 2.70165 2.70686 2.71475 2.72149 2.72709 2.73709 2.75018 2.77864 2.79322 2.79678 2.80208 2.81156 2.81588 2.83917 2.84410 2.86069 2.86605 2.87887 2.88168 2.88387 2.90279 2.92641 2.93524 2.95242 2.96548 2.97294 2.98488 2.99596 3.00633 3.00883 3.02326 3.07427 3.08274 3.09715 3.11376 3.13947 3.14383 3.16074 3.22381 3.26214 3.26769 3.28921 3.31727 3.35089 3.40816 3.44769 3.48306 3.49757 3.55211 3.71114 3.79648 3.79852 3.80147 3.81042 3.81547 3.81606 3.81982 3.82610 3.83718 3.84242 3.84587 3.86488 3.90473 3.94448 3.96313 3.97576 3.98475 3.99462 4.05871 4.17482 4.22329 4.22672 4.24107 4.29941 4.33504 4.49291 4.55410 4.94302 5.03252 5.06735 5.08868 5.11140 5.13107 5.19004 5.32065 5.43134 5.49836 5.71274 7.25215 8.00394 13.97525 14.01379 14.05283 17.38110 17.40752 17.50436 23.73879 23.85339 23.85421 23.85705 23.91030 23.93747 23.97664 23.97820 23.98131 23.98983 24.00502 24.11271 35.62672 35.71921 49.89561 49.90689 49.94414 163.37587 189.20622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.137780 0.063504 -0.036837 -0.107373 -0.048878 0.150063 -0.104494 0.214682 -0.724787 -0.548501 -0.530887 -0.204655 0.080290 0.046635 -0.291060 -0.148474 -0.238575 -0.593100 -0.513898 0.158059 0.168800 0.153447 0.157831 0.156037 0.156090 0.164685 0.180660 0.170453 0.179065 0.180228 0.199466 0.211409 0.198490 0.201505 0.171724 0.180924 0.168149 0.172460 0.175715 0.168929 -0.00000 -0.8861 1.8741 -1.7901 2.7389 -122.3531 -104.2423 -137.3925 -0.3051 0.5028 3.3946 -1.0238 17.0870 -16.0632 -0.3051 0.5028 3.3946 -92.4290 16.5893 -19.4742 -7.0474 37.6366 -4.1984 5.9898 0.7832 -17.7668 -18.6752 -5206.8721 -2691.7634 -837.8906 -103.6752 -0.0939 56.2594 18.5372 26.2612 14.9380 -1127.1271 -1028.8589 -621.5814 14.5367 8.6674 4.0707 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Diazinon CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1545.0709103 RMSD=2.948e-09 Dipole=-0.2838895,0.8332615,0.621486 Quadrupole=-0.3008727,-11.6807692,11.9816419,1.1764316,2.4529787,3.3777198 PG=C01 [X(C12H21N2O3P1S1)] 0 -1.6187441352 -2.1388700977 0.2591991671 0 -1.6945094198 -0.2005130563 0.3799450715 0 -0.4195716424 0.5266035801 1.1350597487 0 -1.8199606119 0.6612516075 -0.9540717467 0 -2.8777800003 0.4218447489 1.2575917083 0 1.1378203284 0.0283294244 -0.509249096 0 3.4419371788 0.4765492013 -0.1503240362 0 2.726891102 -0.512541385 -2.2704640605 0 2.4265555942 0.0377096544 -0.8955488564 0 1.8749897618 0.1696476207 -3.3509982969 0 2.5232523631 -2.0376549068 -2.2847560676 0 0.8812560534 0.491645004 0.6968878529 0 3.1583476294 0.9442698822 1.0872322173 0 1.8552248415 0.9703175111 1.5655470294 0 4.3082851094 1.4318028565 1.9127631769 0 -2.1928746901 0.1164303388 -2.2671586011 0 -3.337260164 -0.1388847547 2.5369586905 0 -3.6936298106 -0.0179837938 -2.3936359083 0 -2.3815419402 0.1665024277 3.6699863927 0 3.7805773144 -0.302134782 -2.4672868653 0 0.8127579486 -0.0408956642 -3.203161573 0 2.1627191683 -0.2010890046 -4.3385822328 0 2.0135364514 1.2545893354 -3.3400762566 0 3.1386462488 -2.5283601008 -1.5253774921 0 2.7995575421 -2.4416772091 -3.2625470183 0 1.476541316 -2.2900759393 -2.0942538025 0 1.6018808979 1.339222465 2.5495208406 0 3.9799865073 1.7797806428 2.8926163857 0 5.0392637363 0.6292002744 2.0465715929 0 4.816203887 2.251841393 1.3967749966 0 -1.7860477118 0.8417428319 -2.9698365766 0 -1.6789639774 -0.8359964764 -2.4038352852 0 -4.3045880404 0.3379452001 2.6863636585 0 -3.4879424085 -1.2119825053 2.4046070947 0 -3.9363880922 -0.3551346734 -3.4054259591 0 -4.0868899886 -0.7505185293 -1.6847750878 0 -4.1849778596 0.9421856309 -2.2204797073 0 -2.8300968267 -0.1776263244 4.6062499188 0 -1.4262020988 -0.3459821285 3.5394064175 0 -2.1999414554 1.2409113438 3.7471005537 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C12H21N2O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6187,-2.1389,.2592;-1.6945,-.2005,.3799;-.4196,.5266,1.1351;-1.82,.6613,-.9541;-2.8778,.4218,1.2576;1.1378,.0283,-.5092;3.4419,.4765,-.1503;2.7269,-.5125,-2.2705;2.4266,.0377,-.8955;1.875,.1696,-3.351;2.5233,-2.0377,-2.2848;.8813,.4916,.6969;3.1583,.9443,1.0872;1.8552,.9703,1.5655;4.3083,1.4318,1.9128;-2.1929,.1164,-2.2672;-3.3373,-.1389,2.537;-3.6936,-.018,-2.3936;-2.3815,.1665,3.67;3.7806,-.3021,-2.4673;.8128,-.0409,-3.2032;2.1627,-.2011,-4.3386;2.0135,1.2546,-3.3401;3.1386,-2.5284,-1.5254;2.7996,-2.4417,-3.2625;1.4765,-2.2901,-2.0943;1.6019,1.3392,2.5495;3.98,1.7798,2.8926;5.0393,.6292,2.0466;4.8162,2.2518,1.3968;-1.786,.8417,-2.9698;-1.679,-.836,-2.4038;-4.3046,.3379,2.6864;-3.4879,-1.212,2.4046;-3.9364,-.3551,-3.4054;-4.0869,-.7505,-1.6848;-4.185,.9422,-2.2205;-2.8301,-.1776,4.6063;-1.4262,-.346,3.5394;-2.1999,1.2409,3.7471; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Diazinon CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 560 A 560 880 579 81 81 1883.5904179795 40 40 40 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 -0.0415838711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.943592 0.000000 3.051212 1.650564 0.000000 3.058300 1.593103 2.518668 0.000000 3.023114 1.599288 2.463489 2.463281 0.000000 3.589696 2.977436 2.318943 3.057274 4.404728 0.000000 5.711272 5.207944 4.070131 5.326133 6.474878 2.374591 0.000000 5.284760 5.164379 4.751594 4.876940 6.688243 2.433016 2.446341 0.000000 4.736601 4.320511 3.530273 4.292450 5.737556 1.345420 1.333769 1.511082 0.000000 5.528920 5.176706 5.051450 4.431658 6.625068 2.939205 3.576846 1.535797 2.520092 0.000000 4.861902 5.316506 5.189487 5.283779 6.911477 3.056164 3.423595 1.538715 2.499277 2.535607 0.000000 3.655295 2.685908 1.373088 3.170332 3.801265 1.317290 2.697236 3.635923 2.264920 4.180499 4.240721 0.000000 5.745607 5.035971 3.602532 5.388003 6.061088 2.733172 1.353045 3.685455 2.299737 4.684542 4.545935 2.354227 0.000000 4.841699 3.921366 2.357308 4.466653 4.774620 2.388889 2.388656 4.204004 2.693171 4.981353 4.931429 1.390076 1.388378 0.000000 7.114327 6.406835 4.876150 6.809397 7.286206 4.229389 2.432981 4.876543 3.656640 5.934741 5.730850 3.755899 1.497179 2.520125 0.000000 3.434893 2.712191 3.858489 1.469725 3.603642 3.767166 6.030073 4.959810 4.819403 4.210114 5.184809 4.286798 6.369681 5.639669 7.840091 0.000000 3.484455 2.712035 3.304709 3.889693 1.470483 5.416058 7.318317 7.747571 6.710802 7.869611 7.823034 4.645353 6.742985 5.397765 7.830137 4.945134 0.000000 3.980056 3.423821 4.844350 2.458524 3.767031 5.186132 7.496221 6.440718 6.301114 5.653430 6.537626 5.544424 7.745448 6.887790 9.202043 1.512061 4.944935 0.000000 4.186893 3.380989 3.225655 4.684236 2.476106 5.465438 6.971643 7.864232 6.631629 8.210499 8.023358 4.426159 6.161649 4.798435 7.031544 5.940353 1.513410 6.206700 0.000000 6.321392 6.172004 5.595084 5.880813 7.663719 3.305644 2.467659 1.092367 2.102196 2.152856 2.150863 4.364419 3.817761 4.646490 4.740238 5.991442 8.702456 7.479969 8.709619 0.000000 4.722461 4.376131 4.545421 3.533076 5.807970 2.714336 4.062038 2.180890 2.817019 1.092941 2.785015 3.936836 4.987968 4.984964 6.368692 3.151933 7.083871 4.578579 7.582000 3.068829 0.000000 6.260515 6.094482 6.095779 5.297196 7.557238 3.970748 4.431377 2.166196 3.461374 1.093415 2.778698 5.241945 5.634056 6.027063 6.808018 4.833509 8.804925 6.173586 9.215346 2.475767 1.771225 0.000000 6.137085 5.450274 5.145563 4.554203 6.764391 3.206895 3.580530 2.185337 2.761720 1.093807 3.494622 4.261599 4.583443 4.916402 5.734945 4.487812 8.069221 5.923423 8.345156 2.511491 1.771693 1.771516 0.000000 5.095996 5.692848 5.391813 5.923495 7.255757 3.401835 3.318469 2.188200 2.736507 3.494133 1.093690 4.376609 4.345719 4.841666 5.373245 5.997522 8.009340 7.330475 8.045282 2.501069 3.796340 3.779252 4.343928 0.000000 5.658249 6.203806 6.205838 6.024714 7.801511 4.054991 4.314467 2.170501 3.448068 2.771582 1.093460 5.287853 5.523943 5.986983 6.638068 5.697288 8.752008 6.985040 9.039160 2.484448 3.116834 2.565863 3.779712 1.772076 0.000000 3.891323 4.532493 4.685872 4.569166 6.127764 2.828776 3.910992 2.180379 2.785320 2.790772 1.093440 3.985324 4.838524 4.916066 6.158518 4.391558 7.017723 5.655325 7.358400 3.065884 2.594050 3.141929 3.795404 1.772849 1.771515 0.000000 5.264516 4.236040 2.597560 4.944068 4.751634 3.360040 3.379227 5.284594 3.773928 6.021513 5.968455 2.161004 2.171834 1.080962 2.781844 6.252663 5.155587 7.370159 4.300973 5.710441 5.968316 7.080471 5.904573 5.824486 7.036318 5.895096 0.000000 7.323694 6.514214 4.900568 7.048936 7.179572 4.766359 3.353714 5.786397 4.449512 6.782792 6.595459 4.010318 2.152343 2.632671 1.090404 8.215487 7.572970 9.490037 6.608783 5.753494 7.106666 7.714696 6.556616 6.227889 7.556464 6.906507 2.442784 0.000000 7.428727 6.986399 5.535365 7.486912 7.958961 4.702608 2.720497 5.028662 3.978967 6.273562 5.674754 4.373739 2.134818 3.238186 1.093803 8.436529 8.425947 9.818234 7.610383 4.777719 6.772893 7.052239 6.209840 5.132383 6.529419 6.193674 3.545799 1.778116 0.000000 7.872800 7.031172 5.518903 7.217696 7.909845 4.701855 2.726497 5.045362 3.983409 5.960505 6.100088 4.367144 2.134021 3.230818 1.093933 8.192165 8.572897 9.588357 7.830943 4.746187 6.514878 6.778803 5.593498 5.848376 6.914135 6.630961 3.534624 1.777538 1.762088 0.000000 4.397581 3.509375 4.337827 2.024113 4.386268 3.907062 5.951037 4.763384 4.763944 3.741683 5.227842 4.547741 6.396668 5.817654 7.831273 1.088734 5.804540 2.170255 6.700583 5.705114 2.754502 4.307403 3.839838 6.139761 5.647504 4.606454 6.495295 8.276196 8.473158 8.040236 0.000000 2.965275 2.855436 3.995814 2.088886 4.052823 3.502969 5.746714 4.419725 4.460222 3.813007 4.372275 4.234601 6.225471 5.613311 7.721599 1.090826 5.258075 2.174426 6.195961 5.485948 2.734920 4.347975 4.345303 5.181231 4.834537 3.488180 6.327026 8.180367 8.190696 8.134285 1.773875 0.000000 4.386285 3.524488 4.187540 4.419352 2.020943 6.318830 8.250737 8.644950 7.630762 8.640905 8.773535 5.556493 7.656387 6.292807 8.716454 5.389414 1.088766 5.128972 2.166798 9.609356 7.811354 9.563811 8.779346 9.019768 9.673920 7.948727 5.992300 8.411635 9.370258 9.408235 6.212041 5.846552 0.000000 2.992624 2.887686 3.748244 4.191884 2.087423 5.605944 7.576414 7.808307 6.887238 7.987298 7.668528 4.990846 7.110420 5.832314 8.246980 5.026657 1.091678 4.948846 2.173828 8.797417 7.163417 8.855647 8.327763 7.815965 8.553446 6.785878 5.695257 8.059700 8.731059 9.053875 5.999907 5.151202 1.774422 0.000000 4.688567 4.402154 5.810462 3.394325 4.844387 5.855124 8.107223 6.761080 6.851340 5.835278 6.768584 6.384020 8.497512 7.746624 9.972508 2.134916 5.976425 1.093765 7.262996 7.773961 4.763827 6.172003 6.164177 7.636334 7.053158 5.896013 8.306904 10.338868 10.547773 10.318204 2.499243 2.516024 6.142136 5.889972 0.000000 3.434865 3.207656 4.799139 2.768753 3.390266 5.411660 7.780969 6.843046 6.608264 6.258356 6.760967 5.647811 7.940390 6.988176 9.390622 2.162883 4.331175 1.092586 5.694086 7.918991 5.178379 6.811915 6.631416 7.442748 7.264471 5.787027 7.393132 9.614022 9.955564 9.888134 3.079051 2.514451 4.509878 4.158694 1.771897 0.000000 4.714580 3.777619 5.060695 2.697410 3.751866 5.665300 7.916577 7.063474 6.803374 6.212737 7.340568 5.863510 8.053905 7.128733 9.458274 2.156971 4.951824 1.092397 6.208998 8.065936 5.187434 6.788718 6.306558 8.134084 7.830719 6.520448 7.509879 9.670158 10.168201 9.788820 2.515252 3.078255 4.945354 5.149537 1.774524 1.778159 0.000000 4.920437 4.376270 4.284359 5.713254 3.402227 6.477277 7.898820 8.847682 7.612395 9.250743 8.922108 5.431867 7.035880 5.702270 7.797540 6.909144 2.130888 7.054756 1.093716 9.682533 8.618352 10.243963 9.415738 8.874046 9.936644 8.240529 5.115994 7.290077 8.314431 8.641120 7.715325 7.134413 2.475056 2.519898 8.089644 6.440864 7.049391 0.000000 3.743164 3.174169 2.748744 4.621787 2.811283 4.806863 6.163558 7.143565 5.887257 7.657769 7.237459 3.755781 5.356865 4.049263 6.220195 5.875186 2.167933 6.360016 1.091955 7.949392 7.111135 8.658179 7.856266 7.159096 8.277412 6.628993 3.604036 5.845005 6.706846 7.092756 6.626494 5.968762 3.079049 2.507688 7.384566 5.876647 6.515098 1.771276 0.000000 4.891438 3.697418 3.240788 4.751990 2.707026 5.543241 6.899635 7.972412 6.663810 8.254434 8.333118 4.399884 5.989504 4.612675 6.764484 6.118482 2.159114 6.443956 1.092373 8.761633 7.682807 9.300024 8.245099 8.396842 9.364380 7.752794 3.987194 6.261951 7.461373 7.468086 6.741505 6.512985 2.523895 3.078624 7.531351 6.085363 6.296159 1.774115 1.777650 0.000000 C12H21N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 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0.4118104 0.2343746 0.1747318 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= 560 RedAO= T EigKep= 3.94D-06 NBF= 560 NBsUse= 559 1.00D-06 EigRej= 9.47D-07 NBFU= 559 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= 575 575 575 575 575 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1545.07091027539 -1545.07091028 1 1.540528355968e+03 -7.405457239993e+03 2.436298588396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549065514 LenY= 7548729694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8113 257.69 0.0107 0.000 78 82 -0.16569 79 82 -0.44451 80 82 -0.15432 81 82 0.49671 -1544.89409682 2 Singlet-A 5.0134 247.31 0.0013 0.000 78 83 -0.16403 79 83 -0.45848 80 83 -0.14661 81 83 0.47266 3 Singlet-A 5.1780 239.44 0.1015 0.000 77 83 -0.10938 79 82 0.23645 79 83 0.10882 80 82 0.52483 81 82 0.37101 4 Singlet-A 5.2664 235.42 0.0018 0.000 78 82 0.16437 79 82 0.42914 80 82 -0.42485 81 82 0.30271 5 Singlet-A 5.4653 226.86 0.0134 0.000 78 82 0.15583 78 83 0.15068 79 83 0.17483 80 83 0.50977 81 83 0.38547 6 Singlet-A 5.5116 224.95 0.0048 0.000 77 83 -0.13842 78 82 -0.34686 78 83 0.10963 79 83 0.36761 80 83 -0.27962 81 83 0.32763 7 Singlet-A 5.6127 220.90 0.0765 0.000 77 83 0.23097 78 82 0.46540 78 83 0.10005 79 82 -0.17423 79 83 0.18116 80 83 -0.36088 81 83 0.10713 8 Singlet-A 5.9961 206.77 0.0833 0.000 81 84 0.64578 81 85 0.18573 81 87 0.14001 9 Singlet-A 6.0751 204.09 0.0723 0.000 76 82 -0.15444 76 83 0.14393 77 82 -0.17048 78 83 0.53268 79 83 -0.22074 80 84 0.25204 10 Singlet-A 6.0966 203.37 0.0642 0.000 76 82 0.32593 78 83 -0.13251 80 84 0.54246 80 85 0.16933 80 87 0.12320 PT10566.100S 2024-09-21T05:28:54.000 -88.81762 -77.21720 -19.18548 -19.16553 -19.16481 -14.32218 -14.31667 -10.29493 -10.25253 -10.23591 -10.23295 -10.23231 -10.18609 -10.17723 -10.16543 -10.16024 -10.16006 -10.15501 -10.15337 -7.90568 -6.69680 -5.87018 -5.86230 -5.86209 -4.85934 -4.85849 -4.85729 -1.11959 -1.07068 -1.04684 -0.99482 -0.89905 -0.82831 -0.78984 -0.77659 -0.76095 -0.74407 -0.72812 -0.68151 -0.67890 -0.66430 -0.64430 -0.63316 -0.58601 -0.57470 -0.54672 -0.53420 -0.52142 -0.49383 -0.48622 -0.47722 -0.47235 -0.46056 -0.44994 -0.44174 -0.43832 -0.43595 -0.42551 -0.41635 -0.41369 -0.40481 -0.40045 -0.38920 -0.38598 -0.38573 -0.37878 -0.37242 -0.36840 -0.35941 -0.34576 -0.33992 -0.33705 -0.33629 -0.33449 -0.32172 -0.30832 -0.30425 -0.27667 -0.27277 -0.25859 -0.25433 -0.04208 -0.03328 -0.00209 0.01104 0.01548 0.01927 0.02397 0.02674 0.03007 0.03178 0.03286 0.04021 0.04430 0.04780 0.04991 0.05445 0.05919 0.06234 0.06494 0.06941 0.07179 0.07307 0.07675 0.07883 0.08219 0.08610 0.08783 0.08946 0.09375 0.09638 0.09750 0.10825 0.10952 0.11398 0.11438 0.11692 0.12115 0.12369 0.12736 0.13261 0.13530 0.13793 0.14031 0.14202 0.14712 0.14909 0.15716 0.15894 0.16359 0.16657 0.17303 0.17576 0.17653 0.18173 0.18295 0.18554 0.18830 0.19176 0.19356 0.19573 0.20054 0.20763 0.21102 0.21602 0.21678 0.21921 0.22596 0.22817 0.23069 0.23213 0.23675 0.23929 0.24220 0.24456 0.24694 0.24940 0.25459 0.25685 0.25868 0.26312 0.26518 0.26947 0.27351 0.27801 0.27962 0.28062 0.28338 0.29183 0.29414 0.29579 0.30270 0.30557 0.30923 0.31000 0.31466 0.31796 0.32205 0.32427 0.33554 0.33704 0.33972 0.34514 0.35045 0.35649 0.35948 0.36301 0.36962 0.37342 0.37914 0.38700 0.38840 0.38967 0.39682 0.40522 0.40989 0.41448 0.42262 0.42725 0.43273 0.43646 0.44199 0.44518 0.45212 0.45634 0.46216 0.48107 0.48280 0.49253 0.50475 0.51216 0.51930 0.52280 0.53089 0.54005 0.54562 0.55483 0.55879 0.56338 0.57507 0.58269 0.59307 0.59962 0.60094 0.60683 0.60778 0.61769 0.62358 0.62791 0.63400 0.63688 0.64272 0.64740 0.65314 0.66321 0.66912 0.68305 0.68803 0.68946 0.69253 0.69646 0.70336 0.70797 0.71229 0.71402 0.71937 0.72575 0.72797 0.73330 0.73851 0.73942 0.75128 0.75775 0.76145 0.77110 0.77420 0.77718 0.78959 0.79536 0.80358 0.81502 0.82386 0.83576 0.84735 0.86566 0.86948 0.87578 0.88148 0.90545 0.90931 0.92175 0.92583 0.93537 0.93849 0.95249 0.95760 0.96451 0.98194 0.98899 0.99153 0.99470 1.00740 1.00990 1.01680 1.02355 1.02688 1.03235 1.05978 1.06926 1.07600 1.09234 1.09478 1.10439 1.13737 1.15082 1.15718 1.16987 1.17225 1.19486 1.20086 1.21284 1.22237 1.23366 1.24021 1.25412 1.26386 1.26791 1.27920 1.29222 1.29738 1.31412 1.33418 1.35318 1.37223 1.38266 1.39496 1.40421 1.41180 1.44464 1.45320 1.46174 1.46528 1.47004 1.47323 1.48018 1.49272 1.49933 1.50834 1.53759 1.54295 1.54742 1.55293 1.55671 1.55977 1.56411 1.56692 1.57219 1.57559 1.58806 1.59293 1.59852 1.61085 1.61770 1.62485 1.63050 1.63535 1.63968 1.64225 1.65269 1.65852 1.66593 1.66864 1.67190 1.67987 1.68839 1.69614 1.70779 1.72126 1.74081 1.75483 1.76334 1.76970 1.77404 1.77838 1.78147 1.79143 1.80315 1.80721 1.82449 1.83571 1.84092 1.84901 1.85167 1.86222 1.86929 1.87432 1.89563 1.92887 1.93708 1.94499 1.95076 1.95807 1.97172 1.98540 1.99096 1.99769 2.02594 2.03260 2.04648 2.05842 2.07175 2.07874 2.08554 2.11717 2.12471 2.12911 2.14270 2.16376 2.16903 2.18675 2.19476 2.21904 2.24416 2.28044 2.28583 2.28714 2.30119 2.31339 2.32771 2.33077 2.33261 2.35213 2.36831 2.37760 2.44163 2.44848 2.46479 2.46655 2.47060 2.48774 2.49464 2.49966 2.50255 2.50720 2.52316 2.52484 2.52681 2.53521 2.53972 2.56825 2.57316 2.57937 2.58974 2.59191 2.60452 2.60986 2.61312 2.63486 2.64128 2.64893 2.65165 2.65618 2.65776 2.67898 2.70165 2.70686 2.71475 2.72149 2.72709 2.73709 2.75018 2.77864 2.79322 2.79678 2.80208 2.81156 2.81588 2.83917 2.84410 2.86069 2.86605 2.87887 2.88168 2.88387 2.90279 2.92641 2.93524 2.95242 2.96548 2.97294 2.98488 2.99596 3.00633 3.00883 3.02326 3.07427 3.08274 3.09715 3.11376 3.13947 3.14383 3.16074 3.22381 3.26214 3.26769 3.28921 3.31727 3.35089 3.40816 3.44769 3.48306 3.49757 3.55211 3.71114 3.79648 3.79852 3.80147 3.81042 3.81547 3.81606 3.81982 3.82610 3.83718 3.84242 3.84587 3.86488 3.90473 3.94448 3.96313 3.97576 3.98475 3.99462 4.05871 4.17482 4.22329 4.22672 4.24107 4.29941 4.33504 4.49291 4.55410 4.94302 5.03252 5.06735 5.08868 5.11140 5.13107 5.19004 5.32065 5.43134 5.49836 5.71274 7.25215 8.00394 13.97525 14.01379 14.05283 17.38110 17.40752 17.50436 23.73879 23.85339 23.85421 23.85705 23.91030 23.93747 23.97664 23.97820 23.98131 23.98983 24.00502 24.11271 35.62672 35.71921 49.89561 49.90689 49.94414 163.37587 189.20622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.137780 0.063504 -0.036837 -0.107373 -0.048878 0.150063 -0.104494 0.214682 -0.724787 -0.548501 -0.530887 -0.204655 0.080290 0.046635 -0.291060 -0.148474 -0.238575 -0.593100 -0.513898 0.158059 0.168800 0.153447 0.157831 0.156037 0.156090 0.164685 0.180660 0.170453 0.179065 0.180228 0.199466 0.211409 0.198490 0.201505 0.171724 0.180924 0.168149 0.172460 0.175715 0.168929 -0.00000 -0.8861 1.8741 -1.7901 2.7389 -122.3531 -104.2423 -137.3925 -0.3051 0.5028 3.3946 -1.0238 17.0870 -16.0632 -0.3051 0.5028 3.3946 -92.4290 16.5893 -19.4742 -7.0474 37.6366 -4.1984 5.9898 0.7832 -17.7668 -18.6752 -5206.8721 -2691.7634 -837.8906 -103.6752 -0.0939 56.2594 18.5372 26.2612 14.9380 -1127.1271 -1028.8589 -621.5814 14.5367 8.6674 4.0707 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Diazinon CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1545.0709103 RMSD=2.902e-09 PG=C01 [X(C12H21N2O3P1S1)] 0 -1.6187441352 -2.1388700977 0.2591991671 0 -1.6945094198 -0.2005130563 0.3799450715 0 -0.4195716424 0.5266035801 1.1350597487 0 -1.8199606119 0.6612516075 -0.9540717467 0 -2.8777800003 0.4218447489 1.2575917083 0 1.1378203284 0.0283294244 -0.509249096 0 3.4419371788 0.4765492013 -0.1503240362 0 2.726891102 -0.512541385 -2.2704640605 0 2.4265555942 0.0377096544 -0.8955488564 0 1.8749897618 0.1696476207 -3.3509982969 0 2.5232523631 -2.0376549068 -2.2847560676 0 0.8812560534 0.491645004 0.6968878529 0 3.1583476294 0.9442698822 1.0872322173 0 1.8552248415 0.9703175111 1.5655470294 0 4.3082851094 1.4318028565 1.9127631769 0 -2.1928746901 0.1164303388 -2.2671586011 0 -3.337260164 -0.1388847547 2.5369586905 0 -3.6936298106 -0.0179837938 -2.3936359083 0 -2.3815419402 0.1665024277 3.6699863927 0 3.7805773144 -0.302134782 -2.4672868653 0 0.8127579486 -0.0408956642 -3.203161573 0 2.1627191683 -0.2010890046 -4.3385822328 0 2.0135364514 1.2545893354 -3.3400762566 0 3.1386462488 -2.5283601008 -1.5253774921 0 2.7995575421 -2.4416772091 -3.2625470183 0 1.476541316 -2.2900759393 -2.0942538025 0 1.6018808979 1.339222465 2.5495208406 0 3.9799865073 1.7797806428 2.8926163857 0 5.0392637363 0.6292002744 2.0465715929 0 4.816203887 2.251841393 1.3967749966 0 -1.7860477118 0.8417428319 -2.9698365766 0 -1.6789639774 -0.8359964764 -2.4038352852 0 -4.3045880404 0.3379452001 2.6863636585 0 -3.4879424085 -1.2119825053 2.4046070947 0 -3.9363880922 -0.3551346734 -3.4054259591 0 -4.0868899886 -0.7505185293 -1.6847750878 0 -4.1849778596 0.9421856309 -2.2204797073 0 -2.8300968267 -0.1776263244 4.6062499188 0 -1.4262020988 -0.3459821285 3.5394064175 0 -2.1999414554 1.2409113438 3.7471005537 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C12H21N2O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6187,-2.1389,.2592;-1.6945,-.2005,.3799;-.4196,.5266,1.1351;-1.82,.6613,-.9541;-2.8778,.4218,1.2576;1.1378,.0283,-.5092;3.4419,.4765,-.1503;2.7269,-.5125,-2.2705;2.4266,.0377,-.8955;1.875,.1696,-3.351;2.5233,-2.0377,-2.2848;.8813,.4916,.6969;3.1583,.9443,1.0872;1.8552,.9703,1.5655;4.3083,1.4318,1.9128;-2.1929,.1164,-2.2672;-3.3373,-.1389,2.537;-3.6936,-.018,-2.3936;-2.3815,.1665,3.67;3.7806,-.3021,-2.4673;.8128,-.0409,-3.2032;2.1627,-.2011,-4.3386;2.0135,1.2546,-3.3401;3.1386,-2.5284,-1.5254;2.7996,-2.4417,-3.2625;1.4765,-2.2901,-2.0943;1.6019,1.3392,2.5495;3.98,1.7798,2.8926;5.0393,.6292,2.0466;4.8162,2.2518,1.3968;-1.786,.8417,-2.9698;-1.679,-.836,-2.4038;-4.3046,.3379,2.6864;-3.4879,-1.212,2.4046;-3.9364,-.3551,-3.4054;-4.0869,-.7505,-1.6848;-4.185,.9422,-2.2205;-2.8301,-.1776,4.6063;-1.4262,-.346,3.5394;-2.1999,1.2409,3.7471; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Diazinon CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1060 A 946 A 946 1361 1060 81 81 1883.5904179795 40 40 40 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 -0.0415838711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.943592 0.000000 3.051212 1.650564 0.000000 3.058300 1.593103 2.518668 0.000000 3.023114 1.599288 2.463489 2.463281 0.000000 3.589696 2.977436 2.318943 3.057274 4.404728 0.000000 5.711272 5.207944 4.070131 5.326133 6.474878 2.374591 0.000000 5.284760 5.164379 4.751594 4.876940 6.688243 2.433016 2.446341 0.000000 4.736601 4.320511 3.530273 4.292450 5.737556 1.345420 1.333769 1.511082 0.000000 5.528920 5.176706 5.051450 4.431658 6.625068 2.939205 3.576846 1.535797 2.520092 0.000000 4.861902 5.316506 5.189487 5.283779 6.911477 3.056164 3.423595 1.538715 2.499277 2.535607 0.000000 3.655295 2.685908 1.373088 3.170332 3.801265 1.317290 2.697236 3.635923 2.264920 4.180499 4.240721 0.000000 5.745607 5.035971 3.602532 5.388003 6.061088 2.733172 1.353045 3.685455 2.299737 4.684542 4.545935 2.354227 0.000000 4.841699 3.921366 2.357308 4.466653 4.774620 2.388889 2.388656 4.204004 2.693171 4.981353 4.931429 1.390076 1.388378 0.000000 7.114327 6.406835 4.876150 6.809397 7.286206 4.229389 2.432981 4.876543 3.656640 5.934741 5.730850 3.755899 1.497179 2.520125 0.000000 3.434893 2.712191 3.858489 1.469725 3.603642 3.767166 6.030073 4.959810 4.819403 4.210114 5.184809 4.286798 6.369681 5.639669 7.840091 0.000000 3.484455 2.712035 3.304709 3.889693 1.470483 5.416058 7.318317 7.747571 6.710802 7.869611 7.823034 4.645353 6.742985 5.397765 7.830137 4.945134 0.000000 3.980056 3.423821 4.844350 2.458524 3.767031 5.186132 7.496221 6.440718 6.301114 5.653430 6.537626 5.544424 7.745448 6.887790 9.202043 1.512061 4.944935 0.000000 4.186893 3.380989 3.225655 4.684236 2.476106 5.465438 6.971643 7.864232 6.631629 8.210499 8.023358 4.426159 6.161649 4.798435 7.031544 5.940353 1.513410 6.206700 0.000000 6.321392 6.172004 5.595084 5.880813 7.663719 3.305644 2.467659 1.092367 2.102196 2.152856 2.150863 4.364419 3.817761 4.646490 4.740238 5.991442 8.702456 7.479969 8.709619 0.000000 4.722461 4.376131 4.545421 3.533076 5.807970 2.714336 4.062038 2.180890 2.817019 1.092941 2.785015 3.936836 4.987968 4.984964 6.368692 3.151933 7.083871 4.578579 7.582000 3.068829 0.000000 6.260515 6.094482 6.095779 5.297196 7.557238 3.970748 4.431377 2.166196 3.461374 1.093415 2.778698 5.241945 5.634056 6.027063 6.808018 4.833509 8.804925 6.173586 9.215346 2.475767 1.771225 0.000000 6.137085 5.450274 5.145563 4.554203 6.764391 3.206895 3.580530 2.185337 2.761720 1.093807 3.494622 4.261599 4.583443 4.916402 5.734945 4.487812 8.069221 5.923423 8.345156 2.511491 1.771693 1.771516 0.000000 5.095996 5.692848 5.391813 5.923495 7.255757 3.401835 3.318469 2.188200 2.736507 3.494133 1.093690 4.376609 4.345719 4.841666 5.373245 5.997522 8.009340 7.330475 8.045282 2.501069 3.796340 3.779252 4.343928 0.000000 5.658249 6.203806 6.205838 6.024714 7.801511 4.054991 4.314467 2.170501 3.448068 2.771582 1.093460 5.287853 5.523943 5.986983 6.638068 5.697288 8.752008 6.985040 9.039160 2.484448 3.116834 2.565863 3.779712 1.772076 0.000000 3.891323 4.532493 4.685872 4.569166 6.127764 2.828776 3.910992 2.180379 2.785320 2.790772 1.093440 3.985324 4.838524 4.916066 6.158518 4.391558 7.017723 5.655325 7.358400 3.065884 2.594050 3.141929 3.795404 1.772849 1.771515 0.000000 5.264516 4.236040 2.597560 4.944068 4.751634 3.360040 3.379227 5.284594 3.773928 6.021513 5.968455 2.161004 2.171834 1.080962 2.781844 6.252663 5.155587 7.370159 4.300973 5.710441 5.968316 7.080471 5.904573 5.824486 7.036318 5.895096 0.000000 7.323694 6.514214 4.900568 7.048936 7.179572 4.766359 3.353714 5.786397 4.449512 6.782792 6.595459 4.010318 2.152343 2.632671 1.090404 8.215487 7.572970 9.490037 6.608783 5.753494 7.106666 7.714696 6.556616 6.227889 7.556464 6.906507 2.442784 0.000000 7.428727 6.986399 5.535365 7.486912 7.958961 4.702608 2.720497 5.028662 3.978967 6.273562 5.674754 4.373739 2.134818 3.238186 1.093803 8.436529 8.425947 9.818234 7.610383 4.777719 6.772893 7.052239 6.209840 5.132383 6.529419 6.193674 3.545799 1.778116 0.000000 7.872800 7.031172 5.518903 7.217696 7.909845 4.701855 2.726497 5.045362 3.983409 5.960505 6.100088 4.367144 2.134021 3.230818 1.093933 8.192165 8.572897 9.588357 7.830943 4.746187 6.514878 6.778803 5.593498 5.848376 6.914135 6.630961 3.534624 1.777538 1.762088 0.000000 4.397581 3.509375 4.337827 2.024113 4.386268 3.907062 5.951037 4.763384 4.763944 3.741683 5.227842 4.547741 6.396668 5.817654 7.831273 1.088734 5.804540 2.170255 6.700583 5.705114 2.754502 4.307403 3.839838 6.139761 5.647504 4.606454 6.495295 8.276196 8.473158 8.040236 0.000000 2.965275 2.855436 3.995814 2.088886 4.052823 3.502969 5.746714 4.419725 4.460222 3.813007 4.372275 4.234601 6.225471 5.613311 7.721599 1.090826 5.258075 2.174426 6.195961 5.485948 2.734920 4.347975 4.345303 5.181231 4.834537 3.488180 6.327026 8.180367 8.190696 8.134285 1.773875 0.000000 4.386285 3.524488 4.187540 4.419352 2.020943 6.318830 8.250737 8.644950 7.630762 8.640905 8.773535 5.556493 7.656387 6.292807 8.716454 5.389414 1.088766 5.128972 2.166798 9.609356 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6.706846 7.092756 6.626494 5.968762 3.079049 2.507688 7.384566 5.876647 6.515098 1.771276 0.000000 4.891438 3.697418 3.240788 4.751990 2.707026 5.543241 6.899635 7.972412 6.663810 8.254434 8.333118 4.399884 5.989504 4.612675 6.764484 6.118482 2.159114 6.443956 1.092373 8.761633 7.682807 9.300024 8.245099 8.396842 9.364380 7.752794 3.987194 6.261951 7.461373 7.468086 6.741505 6.512985 2.523895 3.078624 7.531351 6.085363 6.296159 1.774115 1.777650 0.000000 C12H21N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7331,-.5423,1.8637;-1.6866,.0266,.0058;-.5555,1.1677,-.3721;-1.4529,-1.0575,-1.1378;-2.9821,.782,-.5499;1.2804,-.2139,-.059;3.4782,.6828,-.1264;3.1694,-1.7108,.2735;2.6193,-.3289,.0072;2.6274,-2.7384,-.731;2.8591,-2.1328,1.7203;.8031,.9951,-.2729;2.968,1.9174,-.341;1.5978,2.1257,-.423;3.9441,3.0433,-.4872;-1.571,-2.51,-.947;-3.7502,1.7735,.2177;-3.0139,-2.9539,-1.0318;-3.0439,3.11,.2913;4.2535,-1.6426,.1577;1.5456,-2.8548,-.627;3.0944,-3.7112,-.5545;2.8418,-2.4387,-1.7609;3.2554,-1.4102,2.4392;3.3103,-3.1065,1.9297;1.78,-2.2158,1.8761;1.1649,3.1012,-.5942;3.4375,3.9953,-.6485;4.5655,3.1182,.4098;4.6127,2.8496,-1.3311;-.9673,-2.9237,-1.7531;-1.1132,-2.7706,.0082;-4.688,1.8432,-.3311;-3.9491,1.3589,1.2077;-3.0553,-4.0445,-.9592;-3.6064,-2.5335,-.2158;-3.4572,-2.6524,-1.9836;-3.7103,3.8299,.775;-2.1246,3.0472,.8773;-2.8028,3.4784,-.7084; 0.4118104 0.2343746 0.1747318 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= 946 RedAO= T EigKep= 2.40D-06 NBF= 946 NBsUse= 945 1.00D-06 EigRej= 6.54D-07 NBFU= 945 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= 1048 1048 1048 1048 1048 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -1545.07650752401 -1545.16112290480 -0.084615380786 -1545.15906992090 0.002052983902 -1545.16319320365 -0.004123282755 -1545.16323307689 -0.000039873236 -1545.16323911632 -0.000006039432 -1545.16324021794 -0.000001101625 -1545.16324025917 -0.000000041230 -1545.16324026679 -0.000000007614 -1545.16324026717 -0.000000000387 -1545.16324026714 0.000000000039 -1545.16324027 11 1.540211898359e+03 -7.405824462204e+03 2.436889938223e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547481598 LenY= 7546356938 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.53425 0.53980 0.54236 0.54746 0.55123 0.55620 0.56091 0.56257 0.56475 0.57070 0.57831 0.58250 0.58502 0.58932 0.59145 0.59572 0.60211 0.60793 0.61117 0.61399 0.61637 0.62021 0.62130 0.62566 0.63104 0.63357 0.64173 0.64500 0.64852 0.65079 0.65475 0.66111 0.66492 0.66793 0.67308 0.67758 0.68112 0.68392 0.68695 0.69148 0.69488 0.69775 0.69894 0.70730 0.71016 0.71106 0.72003 0.72203 0.72515 0.73186 0.73611 0.74195 0.74465 0.75003 0.75588 0.75800 0.76805 0.77298 0.77841 0.78100 0.78267 0.78942 0.79340 0.80227 0.80448 0.80679 0.81624 0.81802 0.82452 0.83242 0.83814 0.84107 0.85123 0.85556 0.85888 0.86435 0.86910 0.87318 0.88049 0.89045 0.89481 0.89745 0.90515 0.91301 0.91704 0.92221 0.92676 0.93022 0.93453 0.94186 0.94639 0.95525 0.95812 0.96964 0.97571 0.97909 0.98535 0.99341 0.99782 1.00158 1.00409 1.01127 1.01346 1.01430 1.02216 1.03389 1.03867 1.04704 1.05233 1.05631 1.06763 1.07105 1.07356 1.08076 1.08454 1.09022 1.09559 1.10097 1.10575 1.11196 1.11791 1.12383 1.12688 1.12810 1.13391 1.13658 1.14251 1.14614 1.15422 1.16012 1.16454 1.16618 1.16762 1.17499 1.18030 1.18341 1.18864 1.19332 1.19731 1.20333 1.21012 1.21133 1.22358 1.22514 1.22942 1.23282 1.23944 1.24673 1.25837 1.25969 1.26046 1.26641 1.26903 1.27529 1.27865 1.28909 1.29095 1.29388 1.30322 1.31258 1.31604 1.31654 1.32305 1.32968 1.33291 1.34075 1.34485 1.34613 1.35241 1.36075 1.36489 1.36830 1.37633 1.38451 1.38937 1.39377 1.39704 1.40458 1.40963 1.41547 1.41769 1.42182 1.42437 1.42840 1.43130 1.44285 1.45046 1.45689 1.46075 1.46481 1.46900 1.47776 1.47977 1.49104 1.49508 1.50353 1.50933 1.51501 1.52212 1.52648 1.52985 1.53531 1.54212 1.54632 1.55252 1.56090 1.56633 1.57288 1.57566 1.59175 1.60280 1.61299 1.61661 1.62174 1.63126 1.65389 1.66366 1.66570 1.67309 1.68320 1.69373 1.70693 1.70833 1.71404 1.72437 1.73387 1.74146 1.74906 1.75283 1.75988 1.77248 1.77665 1.79812 1.80821 1.81099 1.82316 1.83169 1.83555 1.84124 1.85837 1.86478 1.87176 1.88376 1.89344 1.89670 1.90851 1.91390 1.92005 1.92684 1.92849 1.94308 1.94615 1.95645 1.96521 1.98446 1.99529 2.00142 2.01136 2.01151 2.02723 2.03743 2.04308 2.04982 2.05731 2.06282 2.07173 2.08631 2.09027 2.09808 2.10445 2.11199 2.12262 2.12409 2.13195 2.13345 2.15190 2.16783 2.17393 2.17984 2.18967 2.19789 2.20737 2.21568 2.23142 2.23738 2.24623 2.25657 2.25917 2.26997 2.28134 2.29643 2.30049 2.30753 2.31756 2.31966 2.33494 2.34136 2.34627 2.36106 2.37802 2.39002 2.41352 2.42693 2.46311 2.48378 2.48686 2.49810 2.50859 2.52241 2.52671 2.54260 2.56202 2.60504 2.62459 2.64237 2.67530 2.68728 2.70193 2.71812 2.73117 2.73735 2.75304 2.75536 2.77726 2.78824 2.80289 2.81560 2.82306 2.82698 2.84197 2.85131 2.86068 2.86493 2.87919 2.88476 2.89232 2.90042 2.90941 2.91772 2.92154 2.93086 2.93317 2.93822 2.94521 2.95041 2.96013 2.96175 2.96697 2.97884 2.97999 2.99573 3.00013 3.00758 3.02191 3.02983 3.05168 3.06311 3.06744 3.07619 3.08455 3.09576 3.10624 3.11474 3.12835 3.13536 3.15246 3.16211 3.17158 3.17445 3.18733 3.19013 3.20124 3.20816 3.22119 3.22591 3.23459 3.24355 3.24673 3.25666 3.26662 3.27309 3.27686 3.28319 3.29603 3.29669 3.30562 3.30849 3.32319 3.32528 3.33407 3.34387 3.34654 3.35726 3.36711 3.38250 3.39234 3.41041 3.41553 3.42686 3.44033 3.45610 3.46482 3.46678 3.48657 3.51697 3.53073 3.53686 3.54169 3.54792 3.56142 3.56772 3.57972 3.59448 3.61301 3.61419 3.62308 3.62639 3.63763 3.64968 3.66319 3.66554 3.68027 3.68547 3.69819 3.71050 3.71735 3.73188 3.75300 3.77202 3.78715 3.79592 3.80883 3.82217 3.83705 3.84519 3.85926 3.86650 3.87194 3.87949 3.89910 3.90479 3.92248 3.93318 3.93816 3.95007 3.96329 3.97371 3.99008 4.00563 4.07208 4.07937 4.09101 4.09271 4.10489 4.12507 4.13547 4.15354 4.16393 4.17017 4.17548 4.19893 4.21271 4.22271 4.23590 4.24156 4.24453 4.25252 4.27319 4.28256 4.28992 4.29467 4.30466 4.30594 4.31461 4.32091 4.32781 4.33490 4.34267 4.34865 4.35342 4.36017 4.36769 4.37250 4.37460 4.38855 4.38933 4.40348 4.40373 4.40953 4.41248 4.41629 4.42766 4.44526 4.47302 4.47449 4.50529 4.51195 4.51519 4.51977 4.52626 4.53008 4.54172 4.54456 4.55340 4.56531 4.57600 4.58496 4.59239 4.61091 4.62681 4.63275 4.63635 4.64297 4.66290 4.67587 4.67815 4.69114 4.70127 4.70297 4.70951 4.71515 4.72708 4.74011 4.75664 4.75786 4.76686 4.78035 4.80919 4.81709 4.83846 4.84386 4.88125 4.88987 4.91111 4.94878 4.95578 4.98521 5.07228 5.10414 5.10941 5.13294 5.14140 5.14169 5.16615 5.19342 5.22037 5.22932 5.25639 5.27068 5.28538 5.29597 5.36441 5.37449 5.38441 5.40713 5.42360 5.45715 5.45994 5.47404 5.49663 5.49885 5.53317 5.54058 5.55387 5.57612 5.60895 5.62828 5.65828 5.68685 5.69850 5.71783 5.72949 5.76001 5.76292 5.77035 5.77694 5.79824 5.81058 5.81223 5.82040 5.82260 5.82898 5.83288 5.86044 5.86240 5.88146 5.90307 5.94043 5.96022 5.98136 5.99702 6.09051 6.24548 6.27847 6.32674 6.36492 6.37406 6.53602 6.81105 7.05032 7.13719 7.16404 7.19576 7.20464 7.21287 7.21628 7.22115 7.23844 7.26308 7.28990 7.32602 7.33072 7.36512 7.37856 7.39923 7.40974 7.42217 7.42320 7.42977 7.45294 7.46728 7.47345 7.51829 7.55477 7.56046 7.60412 7.67657 7.68571 7.68655 7.71743 7.72916 7.80342 7.82649 7.86847 7.88361 7.88597 7.90223 7.97440 7.97817 7.98890 7.99410 8.00521 8.06529 8.06699 8.17902 8.19059 8.21559 8.22893 8.23311 8.24138 8.24894 8.28211 8.31320 8.33226 8.38206 8.38483 8.40594 8.51747 8.54176 8.58252 8.59896 8.77449 10.39322 10.45487 10.52064 10.59521 10.71187 10.74516 11.09961 11.18927 11.31403 11.73656 14.26385 14.29213 14.32096 14.38813 14.39372 14.40338 14.42690 14.44279 14.45720 14.52449 14.53653 14.57230 14.72205 14.80417 14.81717 14.89246 14.92439 15.06123 17.52872 17.55824 17.79585 24.23106 24.23222 24.30587 24.39759 24.40166 24.50289 24.50762 24.53740 24.60155 25.11863 25.23315 25.60246 36.30464 36.38672 50.17745 50.18438 50.25018 164.41238 189.39761 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S P O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.765035 1.353483 -0.646777 -0.548754 -0.587652 -0.863503 -1.116039 -0.188083 0.750144 -0.515667 -0.515161 0.853444 0.665698 -0.386101 -0.203425 0.244264 0.061428 -0.686236 -0.493544 0.112076 0.228367 0.153816 0.159965 0.161537 0.155821 0.193126 0.159504 0.149263 0.170597 0.171147 0.183803 0.198850 0.172353 0.190762 0.166718 0.177120 0.168062 0.166388 0.180952 0.167287 -0.00000 -0.9447 1.9148 -2.0743 2.9769 -121.9376 -104.3898 -136.6053 -0.4454 1.1137 3.2664 -0.9600 16.5877 -15.6277 -0.4454 1.1137 3.2664 -92.7619 17.4074 -20.9980 -6.8943 36.7158 -5.8143 4.9200 1.0107 -17.7929 -17.9733 -5195.1252 -2700.7113 -838.2698 -102.9311 5.4416 55.4787 17.0643 28.4603 15.3937 -1132.5635 -1025.6599 -621.4157 13.0472 9.2634 4.1814 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-09-21T00:00:00.000 0 Single Point Diazinon CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1545.1632403 RMSD=5.890e-09 Dipole=-0.3171588,0.9435778,0.617069 Quadrupole=-0.1988601,-11.4248734,11.6237335,0.6891689,2.3611152,3.4063168 PG=C01 [X(C12H21N2O3P1S1)] 0 -1.6187441352 -2.1388700977 0.2591991671 0 -1.6945094198 -0.2005130563 0.3799450715 0 -0.4195716424 0.5266035801 1.1350597487 0 -1.8199606119 0.6612516075 -0.9540717467 0 -2.8777800003 0.4218447489 1.2575917083 0 1.1378203284 0.0283294244 -0.509249096 0 3.4419371788 0.4765492013 -0.1503240362 0 2.726891102 -0.512541385 -2.2704640605 0 2.4265555942 0.0377096544 -0.8955488564 0 1.8749897618 0.1696476207 -3.3509982969 0 2.5232523631 -2.0376549068 -2.2847560676 0 0.8812560534 0.491645004 0.6968878529 0 3.1583476294 0.9442698822 1.0872322173 0 1.8552248415 0.9703175111 1.5655470294 0 4.3082851094 1.4318028565 1.9127631769 0 -2.1928746901 0.1164303388 -2.2671586011 0 -3.337260164 -0.1388847547 2.5369586905 0 -3.6936298106 -0.0179837938 -2.3936359083 0 -2.3815419402 0.1665024277 3.6699863927 0 3.7805773144 -0.302134782 -2.4672868653 0 0.8127579486 -0.0408956642 -3.203161573 0 2.1627191683 -0.2010890046 -4.3385822328 0 2.0135364514 1.2545893354 -3.3400762566 0 3.1386462488 -2.5283601008 -1.5253774921 0 2.7995575421 -2.4416772091 -3.2625470183 0 1.476541316 -2.2900759393 -2.0942538025 0 1.6018808979 1.339222465 2.5495208406 0 3.9799865073 1.7797806428 2.8926163857 0 5.0392637363 0.6292002744 2.0465715929 0 4.816203887 2.251841393 1.3967749966 0 -1.7860477118 0.8417428319 -2.9698365766 0 -1.6789639774 -0.8359964764 -2.4038352852 0 -4.3045880404 0.3379452001 2.6863636585 0 -3.4879424085 -1.2119825053 2.4046070947 0 -3.9363880922 -0.3551346734 -3.4054259591 0 -4.0868899886 -0.7505185293 -1.6847750878 0 -4.1849778596 0.9421856309 -2.2204797073 0 -2.8300968267 -0.1776263244 4.6062499188 0 -1.4262020988 -0.3459821285 3.5394064175 0 -2.1999414554 1.2409113438 3.7471005537