Gaussian 16 GINC-DEPAZ01 ALCAMI Optimization Pyridaphenthion CONF3 water EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H17N2O4PS)] C1[X(C14H17N2O4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 323.1995609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1163,-1.5932,2.0234;2.0109,-.3196,.9052;1.5161,1.2391,1.0417;2.0222,-.5876,-.6609;3.5255,.0199,1.2386;-3.5117,2.5947,-.0467;-1.7497,1.1574,-.1816;-.4984,.799,.1124;-2.4909,.1429,-.8575;.2552,1.6209,.7365;-2.3307,2.3555,.1798;-.158,2.9244,1.1272;-1.4259,3.2723,.8431;-2.5136,-1.1356,-.3179;-3.129,.4199,-2.0579;1.1953,-1.5642,-1.3327;4.4466,-.9897,1.7054;-3.1833,-2.1475,-.9885;-3.8033,-.5978,-2.7163;-3.8344,-1.88,-2.1847;.7314,-.9963,-2.6479;4.8047,-1.9908,.6353;.5273,3.5922,1.6315;-1.8188,4.2416,1.1169;-2.0006,-1.3432,.6125;-3.0835,1.4086,-2.4935;1.8048,-2.4562,-1.481;.348,-1.8356,-.704;5.3234,-.4305,2.0255;4.0234,-1.4828,2.5824;-3.1978,-3.145,-.5703;-4.299,-.3863,-3.6542;-4.3608,-2.6696,-2.7041;.1096,-.1126,-2.5087;1.5688,-.7363,-3.2955;.1333,-1.7482,-3.1632;5.1799,-1.501,-.2628;5.5927,-2.6414,1.015;3.9609,-2.6259,.3629; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491567/Gau-3412086.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491567/" 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 Pyridaphenthion CONF3 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 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 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 7 7 7 8 9 9 10 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 2 3 4 5 10 16 17 11 8 9 11 10 14 15 12 13 13 23 24 18 25 19 26 21 27 28 22 29 30 20 31 20 32 33 34 35 36 37 38 39 1.9164 1.6411 1.589 1.5876 1.3524 1.4452 1.4442 1.2261 1.3345 1.4267 1.3797 1.2779 1.3879 1.3874 1.4221 1.4488 1.3451 1.0816 1.0811 1.3865 1.0825 1.387 1.0814 1.5058 1.0905 1.0895 1.5085 1.0881 1.0915 1.388 1.0817 1.3884 1.0817 1.0818 1.0895 1.0901 1.0902 1.0896 1.0901 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 8 8 9 7 7 7 14 3 3 8 6 6 7 10 10 13 11 11 12 9 9 18 9 9 19 4 4 4 21 21 27 5 5 5 22 22 29 14 14 20 15 15 20 18 18 19 16 16 16 34 34 35 17 17 17 37 37 38 2 2 2 2 2 2 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 5 4 5 5 10 16 17 9 11 11 10 14 15 15 8 12 12 7 13 13 13 23 23 12 24 24 18 25 25 19 26 26 21 27 28 27 28 28 22 29 30 29 30 30 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 116.2292 117.7996 117.7045 104.1412 93.8446 103.6643 122.038 124.6128 121.7964 113.6089 124.781 121.5221 119.1917 118.6397 120.4559 120.8524 118.5847 117.8807 123.5342 121.7762 124.2406 113.9823 116.9302 120.6606 122.4089 121.4434 117.1521 121.3948 119.4824 120.2051 120.3071 119.1938 120.7741 120.0131 109.1157 107.2319 110.1869 111.2179 110.9976 108.0174 112.7077 104.468 109.1621 110.9995 111.2365 107.956 120.1842 119.5057 120.3096 120.4514 119.3958 120.1507 119.8323 120.0917 120.0753 111.7251 111.8451 108.7719 108.7095 107.8636 107.771 111.6035 108.7007 112.3278 107.8448 108.7999 107.3797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 11 8 8 11 11 8 8 9 9 7 7 7 7 15 15 7 7 14 14 3 3 8 8 6 6 7 7 10 10 23 23 9 9 25 25 9 9 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 14 14 31 31 15 15 32 32 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 4 4 4 5 5 5 10 10 16 16 16 17 17 17 8 8 9 9 9 9 11 11 11 11 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 10 10 10 16 16 16 17 17 17 8 12 21 27 28 22 29 30 10 10 14 15 14 15 6 13 6 13 3 12 18 25 18 25 19 26 19 26 13 23 13 23 12 24 12 24 11 24 11 24 20 31 20 31 20 32 20 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 33 19 33 18 33 18 33 -62.5617 68.7607 173.8958 12.8391 -117.5576 144.8334 37.0694 159.4544 -94.9804 -12.184 168.0181 141.5586 -97.875 19.4523 70.0291 -169.3625 -54.1029 -178.9746 -2.3525 50.6629 -126.7373 -126.0826 56.5172 -175.3631 4.3175 1.0057 -179.3138 179.2461 -0.9682 -177.405 1.7597 -0.0154 179.1493 177.7665 -0.649 0.4243 -177.9912 -178.4206 1.4003 1.7924 -178.3868 176.4006 -2.4769 -3.271 177.8515 0.512 179.3419 -179.3055 -0.4756 -0.5036 179.7546 -179.6674 0.5908 -0.3183 -179.7862 178.1096 -1.3583 -62.7252 59.3981 178.3157 179.1831 -58.6936 60.224 58.891 -178.9858 -60.0681 54.0781 172.8945 -68.4246 -62.7124 56.1041 174.7849 177.0594 -64.1241 54.5567 0.6085 -179.6837 -179.6518 0.056 -0.194 -179.9019 179.2698 -0.438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 956 624 2243.1358191762 39 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= 602 RedAO= T EigKep= 1.03D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 Berny optimization. local minimum Step number 17 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00398 0.00608 0.00710 0.01023 0.01309 0.01516 0.01764 0.01962 0.02039 0.02074 0.02187 0.02245 0.02253 0.02254 0.02257 0.02261 0.02268 0.02295 0.02332 0.02360 0.02732 0.03079 0.03235 0.04351 0.05037 0.05141 0.05379 0.05668 0.05704 0.05741 0.05996 0.06012 0.06705 0.11208 0.11742 0.12609 0.13779 0.13932 0.15027 0.15755 0.15903 0.15995 0.15998 0.15998 0.16000 0.16000 0.16002 0.16005 0.16015 0.16033 0.16084 0.16113 0.16502 0.20777 0.21677 0.21996 0.22009 0.22419 0.22613 0.23016 0.23730 0.24392 0.24820 0.24854 0.24949 0.25310 0.25986 0.26590 0.28224 0.31164 0.32012 0.34493 0.34676 0.34756 0.34772 0.34799 0.34824 0.34866 0.34954 0.35013 0.35062 0.35411 0.35701 0.35783 0.35790 0.35806 0.35845 0.35851 0.35950 0.37481 0.39109 0.40184 0.41744 0.43205 0.43288 0.43436 0.45009 0.47569 0.47692 0.47788 0.47889 0.49391 0.51637 0.53660 0.53938 0.56311 0.63043 0.72776 0.75592 0.93836 -5.11105343e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.67346 3.12632 3.01643 3.01658 2.59499 2.78382 2.78190 2.34619 2.55715 2.72568 2.63240 2.43702 2.63100 2.63155 2.68894 2.73909 2.55724 2.04525 2.04483 2.63306 2.04610 2.63220 2.04541 2.85174 2.06160 2.05561 2.86020 2.05706 2.06302 2.63605 2.04782 2.63763 2.04783 2.04820 2.06181 2.06474 2.06696 2.06405 2.06669 2.06448 2.01580 2.04734 2.06245 1.83983 1.64060 1.80174 2.15283 2.17819 2.13897 1.98118 2.17629 2.12571 2.06346 2.07588 2.08869 2.11686 2.06772 2.04710 2.16822 2.12051 2.16726 1.99539 2.04409 2.09272 2.14636 2.11812 2.03489 2.13012 2.08026 2.09275 2.11009 2.07858 2.09457 2.10994 1.88633 1.85546 1.90179 1.96066 1.94711 1.90931 1.95860 1.80042 1.88755 1.95011 1.95778 1.90176 2.09734 2.08677 2.09907 2.09894 2.08616 2.09801 2.09436 2.09468 2.09414 1.93231 1.94005 1.89972 1.90609 1.89021 1.89439 1.93477 1.89382 1.95212 1.89340 1.90155 1.88669 -1.19039 1.09944 2.93046 0.33918 -1.93244 2.64035 0.73779 2.86357 -1.55443 -0.22581 2.93304 2.51998 -1.65480 0.40123 1.24730 -2.93426 -0.92140 3.10488 -0.03501 0.95348 -2.12538 -2.18975 1.01458 -3.08846 0.04552 0.05496 -3.09424 -3.12029 0.00275 -3.07309 0.05455 0.00472 3.13236 3.07850 -0.04873 0.00116 -3.12607 3.13737 -0.00867 0.01412 -3.13192 3.10754 -0.02324 -0.02620 3.12619 -0.00084 3.12935 -3.13784 -0.00765 -0.00573 3.13570 -3.13323 0.00820 -0.00605 -3.13474 3.12105 -0.00763 -1.06706 1.05475 3.14034 -3.10856 -0.98675 1.09884 1.02338 -3.13800 -1.05240 0.94730 3.02479 -1.17874 -1.06525 1.01225 3.09190 3.07647 -1.12922 0.95043 0.00092 3.14003 -3.14051 -0.00140 0.00505 -3.13406 3.13365 -0.00547 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 -0.00003 -0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00024 -0.00023 -0.00026 -0.00024 -0.00023 -0.00026 -0.00024 -0.00023 -0.00026 -0.00023 -0.00026 -0.00023 -0.00022 -0.00026 -0.00022 -0.00023 -0.00026 -0.00023 -0.00001 -0.00000 -0.00002 -0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00001 0.00005 0.00002 -0.00004 -0.00003 0.00007 0.00003 0.00000 -0.00003 0.00003 -0.00004 -0.00002 -0.00000 -0.00000 0.00004 0.00004 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00006 0.00003 0.00005 -0.00000 0.00002 -0.00005 0.00007 -0.00005 0.00009 0.00001 -0.00000 -0.00001 0.00004 0.00002 -0.00003 0.00001 0.00004 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00009 -0.00000 -0.00002 0.00004 0.00005 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00006 0.00000 -0.00002 -0.00002 0.00001 -0.00068 -0.00068 -0.00073 0.00004 0.00010 0.00009 -0.00090 -0.00094 -0.00094 0.00086 0.00081 0.00028 0.00028 0.00026 0.00037 0.00036 0.00038 -0.00019 -0.00007 0.00012 0.00019 0.00000 0.00007 0.00008 0.00003 0.00021 0.00017 -0.00000 0.00006 0.00012 0.00007 0.00005 -0.00000 -0.00011 -0.00011 -0.00004 -0.00004 0.00005 0.00008 -0.00002 0.00002 -0.00004 -0.00007 0.00001 -0.00002 -0.00002 0.00001 -0.00006 -0.00003 -0.00001 -0.00002 0.00004 0.00003 -0.00001 0.00003 -0.00001 0.00003 -0.00007 -0.00005 -0.00007 -0.00005 -0.00002 -0.00004 -0.00008 -0.00005 -0.00008 -0.00022 -0.00023 -0.00018 -0.00019 -0.00020 -0.00014 -0.00028 -0.00029 -0.00023 -0.00004 -0.00002 -0.00002 -0.00001 0.00005 0.00003 0.00001 -0.00001 3.67344 3.12637 3.01646 3.01654 2.59496 2.78389 2.78193 2.34619 2.55711 2.72571 2.63236 2.43700 2.63099 2.63155 2.68899 2.73913 2.55724 2.04525 2.04484 2.63307 2.04610 2.63221 2.04542 2.85172 2.06161 2.05560 2.86018 2.05706 2.06302 2.63606 2.04782 2.63764 2.04783 2.04820 2.06181 2.06475 2.06697 2.06405 2.06669 2.06449 2.01574 2.04737 2.06250 1.83983 1.64062 1.80168 2.15290 2.17814 2.13906 1.98119 2.17629 2.12570 2.06350 2.07590 2.08866 2.11686 2.06777 2.04709 2.16819 2.12053 2.16724 1.99538 2.04408 2.09274 2.14635 2.11813 2.03488 2.13013 2.08026 2.09275 2.11009 2.07858 2.09457 2.10994 1.88635 1.85542 1.90176 1.96067 1.94713 1.90932 1.95851 1.80042 1.88753 1.95014 1.95783 1.90178 2.09734 2.08677 2.09908 2.09893 2.08616 2.09801 2.09437 2.09468 2.09414 1.93235 1.94006 1.89970 1.90609 1.89020 1.89438 1.93474 1.89388 1.95212 1.89338 1.90153 1.88671 -1.19106 1.09876 2.92973 0.33922 -1.93234 2.64044 0.73688 2.86263 -1.55537 -0.22495 2.93384 2.52026 -1.65452 0.40149 1.24766 -2.93390 -0.92102 3.10469 -0.03508 0.95360 -2.12518 -2.18975 1.01465 -3.08838 0.04555 0.05517 -3.09408 -3.12030 0.00281 -3.07297 0.05463 0.00476 3.13236 3.07840 -0.04884 0.00113 -3.12611 3.13741 -0.00859 0.01410 -3.13190 3.10751 -0.02331 -0.02619 3.12617 -0.00086 3.12936 -3.13791 -0.00768 -0.00574 3.13567 -3.13319 0.00823 -0.00607 -3.13471 3.12104 -0.00760 -1.06714 1.05470 3.14027 -3.10861 -0.98677 1.09880 1.02330 -3.13806 -1.05248 0.94707 3.02455 -1.17892 -1.06543 1.01205 3.09176 3.07619 -1.12951 0.95020 0.00088 3.14001 -3.14053 -0.00140 0.00510 -3.13403 3.13365 -0.00548 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.001668 0.000483 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.555532e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 4 5 6 7 7 7 8 9 9 10 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 2 3 4 5 10 16 17 11 8 9 11 10 14 15 12 13 13 23 24 18 25 19 26 21 27 28 22 29 30 20 31 20 32 33 34 35 36 37 38 39 1.9439 1.6544 1.5962 1.5963 1.3732 1.4731 1.4721 1.2416 1.3532 1.4424 1.393 1.2896 1.3923 1.3926 1.4229 1.4495 1.3532 1.0823 1.0821 1.3934 1.0828 1.3929 1.0824 1.5091 1.091 1.0878 1.5136 1.0885 1.0917 1.3949 1.0837 1.3958 1.0837 1.0839 1.0911 1.0926 1.0938 1.0922 1.0936 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 8 8 9 7 7 7 14 3 3 8 6 6 7 10 10 13 11 11 12 9 9 18 9 9 19 4 4 4 21 21 27 5 5 5 22 22 29 14 14 20 15 15 20 18 18 19 16 16 16 34 34 35 17 17 17 37 37 38 2 2 2 2 2 2 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 5 4 5 5 10 16 17 9 11 11 10 14 15 15 8 12 12 7 13 13 13 23 23 12 24 24 18 25 25 19 26 26 21 27 28 27 28 28 22 29 30 29 30 30 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.4969 117.3038 118.1698 105.4145 93.9993 103.2319 123.3479 124.801 122.554 113.5134 124.6923 121.7943 118.2275 118.9394 119.6732 121.287 118.4719 117.29 124.23 121.4963 124.1746 114.3275 117.1178 119.9042 122.9775 121.3594 116.5908 122.0467 119.1903 119.9055 120.8993 119.0941 120.0099 120.8908 108.0787 106.3098 108.9644 112.3376 111.5613 109.3953 112.2197 103.1567 108.1487 111.7329 112.1723 108.9628 120.1687 119.5633 120.2681 120.2603 119.5282 120.2074 119.9982 120.0162 119.9854 110.7133 111.1568 108.8457 109.2108 108.3012 108.5404 110.8542 108.5077 111.8481 108.4841 108.9506 108.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 11 8 8 11 11 8 8 9 9 7 7 7 7 15 15 7 7 14 14 3 3 8 8 6 6 7 7 10 10 23 23 9 9 25 25 9 9 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 14 14 31 31 15 15 32 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 3 3 3 4 4 4 5 5 5 10 10 16 16 16 17 17 17 8 8 9 9 9 9 11 11 11 11 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 10 10 10 16 16 16 17 17 17 8 12 21 27 28 22 29 30 10 10 14 15 14 15 6 13 6 13 3 12 18 25 18 25 19 26 19 26 13 23 13 23 12 24 12 24 11 24 11 24 20 31 20 31 20 32 20 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 33 19 33 18 33 18 -68.2042 62.9935 167.9027 19.4334 -110.7205 151.2808 42.2721 164.0706 -89.0622 -12.9381 168.0505 144.3843 -94.8132 22.9887 71.4648 -168.1208 -52.7924 177.8967 -2.0061 54.6303 -121.775 -125.4637 58.131 -176.9558 2.6081 3.149 -177.2871 -178.7797 0.1576 -176.0748 3.1257 0.2703 179.4708 176.3853 -2.792 0.0665 -179.1107 179.7578 -0.4968 0.8089 -179.4457 178.0491 -1.3317 -1.5014 179.1178 -0.0483 179.2985 -179.7853 -0.4384 -0.3283 179.6622 -179.5206 0.4699 -0.3469 -179.6071 178.8229 -0.4373 -61.1381 60.4325 179.9284 -178.1074 -56.5368 62.9591 58.6352 -179.7942 -60.2983 54.2761 173.3076 -67.537 -61.034 57.9974 177.1528 176.2688 -64.6998 54.4556 0.0525 179.9105 -179.938 -0.0799 0.2895 -179.5686 179.5446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0453493848 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.1995609999998 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4.461037 5.251527 1.778071 1.769729 0.000000 C14H17N2O4PS 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2102,-.2381,2.0524;2.2647,.2061,.1607;1.5251,1.6251,-.2592;1.7056,-.8831,-.8635;3.6688,.6196,-.4761;-3.7892,2.3347,.0277;-1.9311,.9796,.0107;-.5922,.7875,-.0296;-2.684,-.243,.1477;.167,1.8172,-.1921;-2.5568,2.2215,-.0714;-.3108,3.1504,-.3297;-1.65,3.3351,-.2681;-2.3929,-1.0984,1.207;-3.63,-.5818,-.8164;.8017,-1.9894,-.504;4.9213,-.0855,-.1581;-3.0591,-2.3188,1.2978;-4.2958,-1.8009,-.713;-4.0102,-2.6712,.3402;-.1454,-2.214,-1.6572;4.9724,-1.4673,-.7738;.3899,3.9628,-.4722;-2.0988,4.3161,-.3518;-1.6469,-.8162,1.9393;-3.8298,.0924,-1.6392;1.4376,-2.8555,-.315;.2677,-1.7278,.4068;5.6862,.5689,-.5724;5.0292,-.1141,.9279;-2.8332,-2.9916,2.1167;-5.0288,-2.0745,-1.4628;-4.5259,-3.6218,.4125;-.7442,-1.3213,-1.8441;.3976,-2.4798,-2.5673;-.8223,-3.0348,-1.4037;4.797,-1.4198,-1.8508;5.9678,-1.8869,-.6028;4.2385,-2.1401,-.3241; 0.4049797 0.1715198 0.1392528 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= 618 617 617 618 618 MxSgAt= 39 MxSgA2= 39. 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= 602 RedAO= T EigKep= 1.06D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 1.72788195e+00 -1.15513885e+00 -1.06649588e+00 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 16 15 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006529519 -0.009871602 0.008925072 0.001978871 0.003461921 -0.001661898 0.010409560 0.002334591 0.003071487 0.004677900 0.004221278 -0.000524472 0.001364772 0.007267804 -0.001162753 -0.021135371 0.005005501 -0.003724568 -0.004184853 -0.000916924 -0.002674611 0.005985240 -0.013709924 -0.004444937 -0.003129678 -0.003722551 -0.002249322 -0.004530826 0.013564332 0.003838328 0.013897082 0.006178689 0.005690498 0.005737992 0.000544950 0.001995700 -0.004796849 0.004074894 0.000029092 0.002579896 -0.002214296 0.004793400 0.000562465 0.004264651 -0.003389993 -0.006636561 -0.008983889 -0.005876364 0.009344643 -0.006585133 0.005311219 -0.000350383 -0.004345768 0.002143965 -0.002502263 0.001203221 -0.004274802 -0.002368283 -0.003777198 -0.002443265 -0.001403536 0.001640974 -0.002976601 0.001148923 -0.003203227 -0.002468454 0.001275192 -0.000612862 0.000310569 -0.001559251 0.000271235 -0.000216986 0.000442220 0.000885751 0.000278852 0.000241437 0.001346766 0.001350435 0.001769680 -0.000391753 0.000420121 -0.000054194 0.001815384 0.000969639 0.000203845 0.001761468 -0.000326273 -0.001216281 0.000406641 0.000559047 -0.000050707 -0.001366547 0.000574804 -0.000604385 0.000303431 -0.001348608 -0.000681642 -0.001129034 -0.000822196 -0.000711970 0.001287111 0.001733793 0.002357189 0.000375496 -0.000100168 -0.001396534 -0.001936758 -0.000851081 0.000019371 0.001887529 -0.001325310 0.001755181 -0.001309400 0.001332315 -0.001908375 -0.000026752 -0.000465675 0.021135371 0.004483979 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1694.09339870263 -1694.09340158308 -0.000002880444 -1694.09340130923 0.000000273848 -1694.09340176331 -0.000000454080 -1694.09340177455 -0.000000011237 -1694.09340177526 -0.000000000718 -1694.09340177543 -0.000000000163 -1694.09340177536 0.000000000066 -1694.09340177550 -0.000000000138 -1694.09340177535 0.000000000145 -1694.09340178 10 1.689109042763e+03 -8.435533354369e+03 2.827973731295e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414787024 LenY= 1414397024 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) PT136565.800S 2024-09-21T01:03:01.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.244526 0.037295 0.004647 -0.075914 0.016245 -0.454935 0.314872 0.084487 -0.642973 0.302590 0.077946 -0.752898 0.075595 0.191782 0.127710 -0.117035 -0.261682 -0.413051 -0.292721 -0.107070 -0.456126 -0.498560 0.198774 0.195431 0.182514 0.175687 0.198570 0.197887 0.197624 0.200523 0.169477 0.169346 0.167107 0.171633 0.164316 0.171552 0.168766 0.170666 0.184446 -0.00000 -88.81919 -77.21920 -19.19114 -19.16729 -19.16510 -19.10835 -14.42174 -14.37435 -10.29948 -10.29947 -10.23435 -10.22916 -10.22879 -10.21677 -10.21007 -10.18614 -10.18600 -10.18251 -10.18237 -10.18129 -10.16129 -10.15794 -7.90723 -6.69883 -5.87173 -5.86398 -5.86353 -4.86143 -4.86056 -4.85917 -1.12615 -1.08665 -1.06789 -1.04739 -1.02921 -0.89704 -0.85385 -0.83377 -0.79044 -0.76347 -0.76081 -0.75930 -0.73989 -0.69986 -0.68393 -0.65959 -0.63221 -0.62357 -0.62043 -0.60423 -0.56758 -0.55437 -0.53327 -0.52243 -0.50327 -0.49706 -0.49189 -0.48599 -0.48098 -0.46866 -0.45359 -0.44851 -0.44678 -0.44438 -0.44109 -0.43315 -0.42708 -0.42476 -0.41066 -0.39558 -0.38691 -0.38452 -0.37983 -0.37758 -0.37190 -0.36784 -0.35608 -0.35143 -0.34493 -0.33893 -0.33310 -0.32391 -0.31422 -0.28669 -0.27404 -0.26669 -0.26139 -0.25962 -0.24384 -0.08189 -0.02994 -0.02339 -0.01244 -0.00245 0.00996 0.01589 0.01740 0.02104 0.02585 0.02799 0.03209 0.03621 0.03866 0.04259 0.04574 0.04911 0.05386 0.05535 0.06119 0.06364 0.06610 0.07027 0.07683 0.07954 0.08092 0.08250 0.08622 0.08937 0.09232 0.09649 0.09768 0.10221 0.10451 0.10790 0.11073 0.11331 0.11863 0.12076 0.12530 0.12795 0.13140 0.13296 0.13783 0.13951 0.14053 0.14379 0.14490 0.15179 0.15631 0.15773 0.15979 0.16589 0.16961 0.17310 0.17327 0.17526 0.17986 0.18264 0.18749 0.18788 0.19396 0.19668 0.19851 0.20197 0.20260 0.20790 0.21010 0.21098 0.21415 0.21565 0.21738 0.21850 0.22100 0.22657 0.22917 0.23292 0.23385 0.23647 0.23896 0.24113 0.24659 0.24822 0.25101 0.25440 0.25621 0.25860 0.26314 0.26666 0.26777 0.27332 0.27562 0.28154 0.28408 0.28685 0.28811 0.28986 0.29512 0.29792 0.30311 0.30652 0.30989 0.31204 0.31904 0.32163 0.32581 0.32899 0.33182 0.33321 0.33609 0.33884 0.34356 0.35035 0.35421 0.36042 0.36137 0.36378 0.36822 0.36926 0.37554 0.37889 0.38726 0.39336 0.40167 0.40678 0.40972 0.41604 0.42012 0.42360 0.43784 0.44037 0.44766 0.45210 0.45869 0.46308 0.48053 0.49081 0.49796 0.50471 0.51489 0.52278 0.52571 0.53559 0.54064 0.54768 0.55004 0.55684 0.56354 0.56860 0.57499 0.57860 0.58109 0.58681 0.58929 0.59455 0.60070 0.60849 0.61481 0.62198 0.62723 0.63169 0.64100 0.64142 0.64730 0.65326 0.65844 0.67388 0.67893 0.68232 0.68997 0.69274 0.69614 0.70025 0.70262 0.70852 0.71336 0.71521 0.71988 0.72812 0.73563 0.73698 0.73925 0.74755 0.75964 0.76208 0.76571 0.77153 0.77685 0.78068 0.78686 0.79330 0.80486 0.81242 0.81407 0.83074 0.84109 0.84282 0.84653 0.85313 0.85484 0.86671 0.87044 0.87836 0.88711 0.90009 0.91115 0.91461 0.91895 0.92707 0.93094 0.94379 0.94752 0.95213 0.96319 0.96879 0.97862 0.98700 0.99471 1.01197 1.01457 1.02056 1.03097 1.04945 1.05354 1.05690 1.06849 1.07069 1.07543 1.08060 1.09174 1.09655 1.11201 1.12138 1.12405 1.13495 1.14952 1.15031 1.15483 1.16754 1.17213 1.18741 1.19624 1.21409 1.22359 1.23395 1.24143 1.25314 1.26557 1.28079 1.28270 1.29196 1.30897 1.31886 1.32999 1.33598 1.33894 1.35905 1.36151 1.38635 1.42501 1.43242 1.46151 1.46430 1.48993 1.49939 1.50667 1.51258 1.51740 1.52560 1.52726 1.53544 1.54886 1.55201 1.56551 1.56787 1.57251 1.58140 1.58203 1.59051 1.59456 1.60452 1.61157 1.62164 1.62978 1.63585 1.64079 1.64690 1.64791 1.66567 1.67103 1.67890 1.68114 1.69010 1.70110 1.70502 1.71265 1.73887 1.74007 1.75386 1.76001 1.76281 1.76985 1.78529 1.79289 1.79306 1.79948 1.80579 1.81575 1.82351 1.83489 1.84521 1.85067 1.85722 1.87391 1.87942 1.89012 1.89318 1.90133 1.91183 1.91865 1.92971 1.94545 1.95577 1.96814 1.97370 1.98524 1.99297 1.99864 2.00419 2.01557 2.02542 2.03191 2.03511 2.05073 2.05868 2.06389 2.08397 2.09519 2.10399 2.11635 2.12029 2.13921 2.14946 2.16779 2.18613 2.20548 2.24134 2.27997 2.28491 2.30232 2.30365 2.32827 2.33154 2.34866 2.35774 2.40505 2.40850 2.42609 2.43468 2.45907 2.46782 2.49006 2.49571 2.50008 2.50589 2.52963 2.54969 2.56816 2.58093 2.58603 2.60526 2.60904 2.61502 2.63475 2.63696 2.64394 2.65129 2.66502 2.66960 2.68469 2.70223 2.70525 2.71896 2.73041 2.73391 2.73936 2.74747 2.75531 2.75886 2.76533 2.77425 2.78716 2.79358 2.80399 2.80869 2.81540 2.83185 2.83644 2.84126 2.84788 2.85604 2.86696 2.87109 2.87544 2.89482 2.90382 2.91065 2.91826 2.93615 2.93632 2.94712 2.95318 2.96179 2.96843 2.99340 3.00464 3.01595 3.03546 3.06128 3.08249 3.09620 3.11442 3.12826 3.12908 3.16207 3.17903 3.21900 3.27304 3.29480 3.32052 3.32980 3.33379 3.36195 3.37355 3.41527 3.43559 3.45912 3.49133 3.50819 3.52232 3.55813 3.58266 3.60194 3.66085 3.80683 3.81494 3.82259 3.83288 3.83431 3.84661 3.85288 3.87496 3.88505 3.92894 3.97342 3.99056 4.00201 4.04261 4.05325 4.09594 4.12910 4.15242 4.16229 4.22149 4.22927 4.25364 4.37435 4.63863 4.84562 5.00700 5.01778 5.04128 5.08549 5.09345 5.09809 5.14290 5.20253 5.22808 5.41482 5.47190 5.50089 5.67926 5.83888 7.24912 7.99510 13.96419 14.00537 14.03797 17.36955 17.41291 17.49968 23.63787 23.75583 23.85457 23.86737 23.88418 23.93783 23.95986 23.97244 23.97927 23.99568 24.07559 24.09570 24.18217 24.19392 35.53596 35.62484 49.89700 49.90791 49.93879 50.03770 163.37096 189.19605 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 S P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.242914 0.087064 0.004769 -0.094140 -0.001377 -0.460922 0.358723 0.034835 -0.528483 0.241139 0.068537 -0.698111 0.094482 -0.054920 0.183584 -0.152122 -0.237405 -0.318621 -0.286184 -0.130140 -0.449624 -0.540443 0.201599 0.198940 0.185367 0.177329 0.206770 0.194826 0.201681 0.198833 0.171501 0.171671 0.169179 0.178572 0.167012 0.173656 0.170463 0.173532 0.181343 -0.00000 1.60049596e+00 -1.33237954e+00 -1.15018632e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0681 -3.3866 -2.9235 6.0469 -148.9214 -124.1493 -148.2001 13.4082 0.5748 -2.8433 -8.4978 16.2743 -7.7765 13.4082 0.5748 -2.8433 258.6401 33.5309 -19.5167 7.6881 -123.2600 -48.1476 -17.9618 -4.7696 -9.5662 10.4625 -6732.1787 -2333.0718 -935.7042 346.7275 78.2628 91.2124 -60.4195 -36.3697 -9.9079 -1664.3433 -1348.7134 -604.9719 14.2330 -20.4189 7.7514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1694.0934018 3.207E-9 8.426E-6 -6.8689158,6.4198801,0.4490357,8.4047354,4.8202756,8.7018784 C01 [X(C14H17N2O4P1S1)] 1.9444411 -0.920021 -1.0161011 0.000004710 0.000013713 -0.000007150 0.000020336 -0.000022721 0.000002977 -0.000039963 0.000011009 0.000015412 -0.000000181 0.000001001 0.000001771 -0.000008991 -0.000005907 -0.000011342 0.000005020 0.000001518 0.000005179 0.000021295 0.000003075 0.000007885 -0.000014676 0.000013838 0.000007485 -0.000003798 -0.000004453 -0.000002717 0.000036660 -0.000020419 -0.000020678 -0.000003755 -0.000007046 -0.000016580 -0.000005481 0.000012081 0.000000415 0.000013907 0.000004967 0.000003402 -0.000001924 0.000003957 0.000002417 0.000003166 0.000002124 0.000001094 -0.000005391 0.000000606 -0.000011093 0.000006125 0.000000022 -0.000000102 -0.000001071 0.000001697 0.000000811 -0.000004132 0.000001193 0.000003101 -0.000000058 -0.000000487 0.000003477 -0.000003954 0.000001006 0.000010378 -0.000004664 -0.000007028 0.000005967 0.000003368 0.000002708 -0.000005029 0.000001734 0.000002686 -0.000004971 -0.000000514 0.000002065 0.000001843 -0.000001452 0.000000754 -0.000000187 -0.000002268 -0.000002999 0.000003431 0.000000938 0.000002769 0.000003944 0.000001449 -0.000002504 -0.000002048 -0.000005831 0.000003724 0.000000348 -0.000002084 0.000002130 0.000004869 -0.000000563 -0.000000451 0.000001402 -0.000002501 0.000000620 0.000003818 -0.000003769 -0.000002910 -0.000002005 -0.000000207 -0.000002219 -0.000000300 0.000000578 -0.000006514 0.000000189 -0.000002644 -0.000002047 -0.000002836 0.000000951 0.000001745 -0.000003459 -0.000000365 -0.000003303 -0.000001120 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2568,-1.5891,2.3234;2.0387,-.3462,1.0495;1.4986,1.2141,1.1536;1.9423,-.7263,-.4978;3.573,.0546,1.2324;-3.5163,2.6502,-.1174;-1.7772,1.1457,-.15;-.526,.7577,.1893;-2.5034,.1526,-.9028;.2193,1.5933,.8291;-2.3414,2.3767,.1765;-.1888,2.9028,1.2075;-1.4485,3.2747,.8816;-2.6352,-1.1292,-.3755;-2.9919,.4677,-2.1682;.9882,-1.6929,-1.0682;4.6132,-.9288,1.5759;-3.2637,-2.1147,-1.1339;-3.6249,-.5225,-2.9158;-3.7591,-1.8136,-2.4026;.5708,-1.1916,-2.429;4.9236,-1.8597,.4235;.4984,3.5505,1.7364;-1.845,4.2477,1.1403;-2.2395,-1.3519,.6075;-2.8654,1.4672,-2.5639;1.5139,-2.6474,-1.1213;.1365,-1.7865,-.3981;5.4682,-.3059,1.8323;4.2886,-1.47,2.4667;-3.3646,-3.1159,-.7316;-4.002,-.2867,-3.904;-4.2463,-2.5825,-2.991;.0779,-.2215,-2.3484;1.4305,-1.1036,-3.0976;-.1377,-1.9016,-2.8651;5.1821,-1.2941,-.4745;5.7798,-2.4813,.7002;4.0836,-2.5205,.197; Gaussian 16 GINC-DEPAZ01 ALCAMI Optimization Pyridaphenthion CONF3 water EM64L-G16RevC.01 111 C1[X(C14H17N2O4PS)] 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2568,-1.5891,2.3234;2.0387,-.3462,1.0495;1.4986,1.2141,1.1536;1.9423,-.7263,-.4978;3.573,.0546,1.2324;-3.5163,2.6502,-.1174;-1.7772,1.1457,-.15;-.526,.7577,.1893;-2.5034,.1526,-.9028;.2193,1.5933,.8291;-2.3414,2.3767,.1765;-.1888,2.9028,1.2075;-1.4485,3.2747,.8816;-2.6352,-1.1292,-.3755;-2.9919,.4677,-2.1682;.9882,-1.6929,-1.0682;4.6132,-.9288,1.5759;-3.2637,-2.1147,-1.1339;-3.6249,-.5225,-2.9158;-3.7591,-1.8136,-2.4026;.5708,-1.1916,-2.429;4.9236,-1.8597,.4235;.4984,3.5505,1.7364;-1.845,4.2477,1.1403;-2.2395,-1.3519,.6075;-2.8654,1.4672,-2.5639;1.5139,-2.6474,-1.1213;.1365,-1.7865,-.3981;5.4682,-.3059,1.8323;4.2886,-1.47,2.4667;-3.3646,-3.1159,-.7316;-4.002,-.2867,-3.904;-4.2463,-2.5825,-2.991;.0779,-.2215,-2.3484;1.4305,-1.1036,-3.0976;-.1377,-1.9016,-2.8651;5.1821,-1.2941,-.4745;5.7798,-2.4813,.7002;4.0836,-2.5205,.197; Optimization Pyridaphenthion CONF3 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 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 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 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 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 (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 7 7 7 8 9 9 10 11 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 2 3 4 5 10 16 17 11 8 9 11 10 14 15 12 13 13 23 24 18 25 19 26 21 27 28 22 29 30 20 31 20 32 33 34 35 36 37 38 39 1.9439 1.6544 1.5962 1.5963 1.3732 1.4731 1.4721 1.2416 1.3532 1.4424 1.393 1.2896 1.3923 1.3926 1.4229 1.4495 1.3532 1.0823 1.0821 1.3934 1.0828 1.3929 1.0824 1.5091 1.091 1.0878 1.5136 1.0885 1.0917 1.3949 1.0837 1.3958 1.0837 1.0839 1.0911 1.0926 1.0938 1.0922 1.0936 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 8 8 9 7 7 7 14 3 3 8 6 6 7 10 10 13 11 11 12 9 9 18 9 9 19 4 4 4 21 21 27 5 5 5 22 22 29 14 14 20 15 15 20 18 18 19 16 16 16 34 34 35 17 17 17 37 37 38 2 2 2 2 2 2 3 4 5 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 5 4 5 5 10 16 17 9 11 11 10 14 15 15 8 12 12 7 13 13 13 23 23 12 24 24 18 25 25 19 26 26 21 27 28 27 28 28 22 29 30 29 30 30 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.4969 117.3038 118.1698 105.4145 93.9993 103.2319 123.3479 124.801 122.554 113.5134 124.6923 121.7943 118.2275 118.9394 119.6732 121.287 118.4719 117.29 124.23 121.4963 124.1746 114.3275 117.1178 119.9042 122.9775 121.3594 116.5908 122.0467 119.1903 119.9055 120.8993 119.0941 120.0099 120.8908 108.0787 106.3098 108.9644 112.3376 111.5613 109.3953 112.2197 103.1567 108.1487 111.7329 112.1723 108.9628 120.1687 119.5633 120.2681 120.2603 119.5282 120.2074 119.9982 120.0162 119.9854 110.7133 111.1568 108.8457 109.2108 108.3012 108.5404 110.8542 108.5077 111.8481 108.4841 108.9506 108.0996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 11 8 8 11 11 8 8 9 9 7 7 7 7 15 15 7 7 14 14 3 3 8 8 6 6 7 7 10 10 23 23 9 9 25 25 9 9 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 14 14 31 31 15 15 32 32 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 4 4 4 5 5 5 10 10 16 16 16 17 17 17 8 8 9 9 9 9 11 11 11 11 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 10 10 10 16 16 16 17 17 17 8 12 21 27 28 22 29 30 10 10 14 15 14 15 6 13 6 13 3 12 18 25 18 25 19 26 19 26 13 23 13 23 12 24 12 24 11 24 11 24 20 31 20 31 20 32 20 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 33 19 33 18 33 18 33 -68.2042 62.9935 167.9027 19.4334 -110.7205 151.2808 42.2721 164.0706 -89.0622 -12.9381 168.0505 144.3843 -94.8132 22.9887 71.4648 -168.1208 -52.7924 177.8967 -2.0061 54.6303 -121.775 -125.4637 58.131 -176.9558 2.6081 3.149 -177.2871 -178.7797 0.1576 -176.0748 3.1257 0.2703 179.4708 176.3853 -2.792 0.0665 -179.1107 179.7578 -0.4968 0.8089 -179.4457 178.0491 -1.3317 -1.5014 179.1178 -0.0483 179.2985 -179.7853 -0.4384 -0.3283 179.6622 -179.5206 0.4699 -0.3469 -179.6071 178.8229 -0.4373 -61.1381 60.4325 179.9284 -178.1074 -56.5368 62.9591 58.6352 -179.7942 -60.2983 54.2761 173.3076 -67.537 -61.034 57.9974 177.1528 176.2688 -64.6998 54.4556 0.0525 179.9105 -179.938 -0.0799 0.2895 -179.5686 179.5446 -0.3134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00147 0.00220 0.00303 0.00410 0.00438 0.00571 0.00948 0.01045 0.01247 0.01568 0.01687 0.01709 0.01778 0.01856 0.01963 0.02195 0.02244 0.02289 0.02481 0.02629 0.02857 0.02885 0.02913 0.03274 0.04249 0.04274 0.04374 0.04417 0.04437 0.04480 0.04808 0.05418 0.06065 0.06908 0.09289 0.09337 0.10423 0.10671 0.10676 0.11210 0.11396 0.11554 0.11845 0.12113 0.12235 0.12343 0.12378 0.12411 0.12580 0.12871 0.13162 0.13876 0.15542 0.16071 0.16356 0.16797 0.17362 0.17461 0.18346 0.18443 0.18605 0.19381 0.20781 0.21325 0.21567 0.22653 0.23039 0.23281 0.24407 0.24883 0.26293 0.26955 0.27766 0.28630 0.29156 0.30535 0.31508 0.31994 0.33095 0.33473 0.33527 0.33548 0.33619 0.33768 0.33824 0.34067 0.34370 0.34579 0.35178 0.35231 0.35683 0.35720 0.35921 0.36108 0.36215 0.36379 0.36490 0.37245 0.39167 0.40747 0.41117 0.41483 0.41898 0.43520 0.46498 0.46563 0.50780 0.54637 0.60347 0.68896 0.75913 Angle between quadratic step and forces= 71.81 degrees. 1 2 3 0.00175641 0.00000717 0.00000000 0.00000103 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.67346 3.12632 3.01643 3.01658 2.59499 2.78382 2.78190 2.34619 2.55715 2.72568 2.63240 2.43702 2.63100 2.63155 2.68894 2.73909 2.55724 2.04525 2.04483 2.63306 2.04610 2.63220 2.04541 2.85174 2.06160 2.05561 2.86020 2.05706 2.06302 2.63605 2.04782 2.63763 2.04783 2.04820 2.06181 2.06474 2.06696 2.06405 2.06669 2.06448 2.01580 2.04734 2.06245 1.83983 1.64060 1.80174 2.15283 2.17819 2.13897 1.98118 2.17629 2.12571 2.06346 2.07588 2.08869 2.11686 2.06772 2.04710 2.16822 2.12051 2.16726 1.99539 2.04409 2.09272 2.14636 2.11812 2.03489 2.13012 2.08026 2.09275 2.11009 2.07858 2.09457 2.10994 1.88633 1.85546 1.90179 1.96066 1.94711 1.90931 1.95860 1.80042 1.88755 1.95011 1.95778 1.90176 2.09734 2.08677 2.09907 2.09894 2.08616 2.09801 2.09436 2.09468 2.09414 1.93231 1.94005 1.89972 1.90609 1.89021 1.89439 1.93477 1.89382 1.95212 1.89340 1.90155 1.88669 -1.19039 1.09944 2.93046 0.33918 -1.93244 2.64035 0.73779 2.86357 -1.55443 -0.22581 2.93304 2.51998 -1.65480 0.40123 1.24730 -2.93426 -0.92140 3.10488 -0.03501 0.95348 -2.12538 -2.18975 1.01458 -3.08846 0.04552 0.05496 -3.09424 -3.12029 0.00275 -3.07309 0.05455 0.00472 3.13236 3.07850 -0.04873 0.00116 -3.12607 3.13737 -0.00867 0.01412 -3.13192 3.10754 -0.02324 -0.02620 3.12619 -0.00084 3.12935 -3.13784 -0.00765 -0.00573 3.13570 -3.13323 0.00820 -0.00605 -3.13474 3.12105 -0.00763 -1.06706 1.05475 3.14034 -3.10856 -0.98675 1.09884 1.02338 -3.13800 -1.05240 0.94730 3.02479 -1.17874 -1.06525 1.01225 3.09190 3.07647 -1.12922 0.95043 0.00092 3.14003 -3.14051 -0.00140 0.00505 -3.13406 3.13365 -0.00547 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00008 -0.00000 -0.00003 -0.00016 0.00004 -0.00002 -0.00000 -0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00007 0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00007 -0.00001 0.00003 0.00028 -0.00009 0.00006 -0.00001 -0.00003 0.00005 0.00006 0.00001 0.00000 -0.00002 0.00013 -0.00008 -0.00004 0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00004 0.00001 -0.00000 0.00002 -0.00007 0.00001 -0.00003 -0.00000 0.00006 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00008 -0.00001 -0.00004 -0.00001 -0.00000 -0.00002 -0.00006 0.00005 0.00005 -0.00004 -0.00003 0.00003 -0.00286 -0.00286 -0.00284 -0.00049 -0.00046 -0.00044 -0.00079 -0.00080 -0.00088 0.00434 0.00419 0.00129 0.00131 0.00133 -0.00000 -0.00004 -0.00002 -0.00049 -0.00038 -0.00098 -0.00084 -0.00109 -0.00094 0.00035 0.00033 0.00046 0.00044 0.00003 0.00019 0.00015 0.00013 0.00001 -0.00001 -0.00014 -0.00014 0.00000 0.00000 0.00018 0.00025 0.00002 0.00009 -0.00012 -0.00022 -0.00010 -0.00020 -0.00006 0.00004 -0.00013 -0.00003 0.00000 0.00000 0.00002 0.00003 -0.00003 0.00004 -0.00003 0.00004 -0.00031 -0.00027 -0.00033 -0.00035 -0.00031 -0.00036 -0.00037 -0.00034 -0.00039 -0.00048 -0.00054 -0.00044 -0.00046 -0.00051 -0.00041 -0.00053 -0.00058 -0.00048 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00003 -0.00004 -0.00008 0.00008 -0.00000 -0.00003 -0.00016 0.00004 -0.00002 -0.00000 -0.00000 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00007 0.00003 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00007 -0.00001 0.00003 0.00028 -0.00009 0.00006 -0.00001 -0.00003 0.00005 0.00006 0.00001 0.00000 -0.00002 0.00013 -0.00008 -0.00004 0.00006 -0.00006 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00004 0.00001 -0.00000 0.00002 -0.00007 0.00001 -0.00003 -0.00000 0.00006 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00008 -0.00001 -0.00004 -0.00001 -0.00000 -0.00002 -0.00006 0.00005 0.00005 -0.00004 -0.00003 0.00003 -0.00286 -0.00286 -0.00284 -0.00049 -0.00046 -0.00044 -0.00079 -0.00080 -0.00088 0.00434 0.00419 0.00129 0.00131 0.00133 -0.00000 -0.00004 -0.00002 -0.00049 -0.00038 -0.00098 -0.00084 -0.00109 -0.00094 0.00035 0.00033 0.00046 0.00044 0.00003 0.00019 0.00015 0.00013 0.00001 -0.00001 -0.00014 -0.00014 0.00000 0.00000 0.00018 0.00025 0.00002 0.00009 -0.00012 -0.00022 -0.00010 -0.00020 -0.00006 0.00004 -0.00013 -0.00003 0.00000 0.00000 0.00002 0.00003 -0.00003 0.00004 -0.00003 0.00004 -0.00031 -0.00027 -0.00033 -0.00035 -0.00031 -0.00036 -0.00037 -0.00034 -0.00039 -0.00048 -0.00054 -0.00044 -0.00046 -0.00051 -0.00041 -0.00053 -0.00058 -0.00048 -0.00003 -0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00003 -0.00004 3.67337 3.12641 3.01643 3.01654 2.59483 2.78386 2.78189 2.34619 2.55714 2.72569 2.63237 2.43699 2.63100 2.63156 2.68901 2.73913 2.55721 2.04525 2.04484 2.63306 2.04610 2.63220 2.04541 2.85170 2.06161 2.05561 2.86019 2.05706 2.06302 2.63605 2.04782 2.63763 2.04783 2.04820 2.06180 2.06475 2.06697 2.06405 2.06668 2.06449 2.01580 2.04738 2.06244 1.83976 1.64058 1.80177 2.15310 2.17810 2.13903 1.98117 2.17626 2.12576 2.06352 2.07589 2.08870 2.11684 2.06785 2.04701 2.16818 2.12057 2.16720 1.99539 2.04408 2.09273 2.14637 2.11814 2.03485 2.13014 2.08027 2.09275 2.11008 2.07859 2.09458 2.10992 1.88631 1.85549 1.90175 1.96067 1.94711 1.90933 1.95854 1.80044 1.88752 1.95010 1.95784 1.90178 2.09735 2.08676 2.09908 2.09895 2.08615 2.09801 2.09435 2.09469 2.09415 1.93239 1.94005 1.89967 1.90608 1.89021 1.89437 1.93471 1.89386 1.95216 1.89337 1.90152 1.88673 -1.19325 1.09658 2.92761 0.33869 -1.93290 2.63991 0.73699 2.86277 -1.55531 -0.22147 2.93723 2.52127 -1.65349 0.40256 1.24729 -2.93430 -0.92142 3.10440 -0.03539 0.95249 -2.12622 -2.19084 1.01364 -3.08811 0.04585 0.05542 -3.09380 -3.12026 0.00294 -3.07293 0.05468 0.00473 3.13234 3.07836 -0.04887 0.00117 -3.12607 3.13754 -0.00842 0.01414 -3.13183 3.10743 -0.02346 -0.02630 3.12600 -0.00091 3.12939 -3.13798 -0.00768 -0.00573 3.13570 -3.13320 0.00823 -0.00608 -3.13470 3.12102 -0.00759 -1.06737 1.05447 3.14001 -3.10891 -0.98706 1.09848 1.02300 -3.13834 -1.05280 0.94681 3.02425 -1.17918 -1.06570 1.01174 3.09149 3.07594 -1.12980 0.94995 0.00089 3.14002 -3.14054 -0.00141 0.00509 -3.13404 3.13362 -0.00551 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.007048 0.001755 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.996900e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 956 624 89 89 2224.3891389200 39 39 39 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 -0.0457469489 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.943909 0.000000 3.047041 1.654379 0.000000 3.028761 1.596227 2.586260 0.000000 3.042499 1.596303 2.377715 2.502516 0.000000 6.834563 6.418589 5.369101 6.429743 7.669227 0.000000 4.775121 4.269168 3.526313 4.178508 5.632587 2.299789 0.000000 3.638702 2.921721 2.288515 2.960876 4.287698 3.552103 1.353183 0.000000 5.251754 4.969044 4.622961 4.549836 6.441407 2.807277 1.442369 2.338572 0.000000 3.665596 2.668408 1.373210 3.179563 3.711773 3.995966 2.268253 1.289616 3.533890 0.000000 5.769241 5.230910 4.129472 5.332350 6.441097 1.241551 1.393005 2.432555 2.477519 2.756296 0.000000 4.848904 3.942461 2.387930 4.540949 4.718460 3.590497 2.730103 2.398396 4.168338 1.422928 2.444118 0.000000 5.749192 5.029857 3.606297 5.422901 5.975513 2.379941 2.388508 2.768691 3.747646 2.368837 1.449466 1.353235 0.000000 4.758460 4.948642 4.991718 4.596825 6.521383 3.889320 2.441774 2.885811 1.392263 4.124451 3.561285 4.974754 4.731079 0.000000 6.515850 6.026884 5.635242 5.344368 7.404911 3.040395 2.451192 3.423790 1.392555 4.534597 3.092773 5.018269 4.423008 2.427208 0.000000 3.403841 2.720689 3.694257 1.473134 3.876614 6.329093 4.067982 3.143200 3.952830 3.871719 5.403547 5.261713 5.866575 3.731861 4.660427 0.000000 3.501426 2.691525 3.804048 3.387393 1.472119 9.042390 6.936784 5.583741 7.613086 5.121003 7.826345 6.154363 7.409110 7.509093 8.590997 4.551400 0.000000 5.715231 6.000862 6.244424 5.425385 7.552869 4.878681 3.715936 4.182862 2.402516 5.452878 4.768765 6.333502 6.033524 1.393358 2.795138 4.273279 8.413903 0.000000 7.240032 6.916056 6.769508 6.073097 8.327729 4.231880 3.721120 4.569861 2.401191 5.768796 4.428935 6.367272 5.794519 2.793018 1.392902 5.105343 9.391819 2.416805 0.000000 6.895300 6.905465 7.032557 6.108770 8.394276 5.020564 4.214209 4.876694 2.773428 6.154547 5.120582 6.930003 6.481965 2.416785 2.418223 4.932800 9.311624 1.394939 1.395772 0.000000 4.818088 3.869062 4.413921 2.413953 4.896152 6.066854 4.021144 3.443520 3.686030 4.300463 5.291745 5.528614 5.914820 3.807777 3.938761 1.509075 5.696370 4.151241 4.276523 4.374458 0.000000 4.138626 3.317378 4.659538 3.319814 2.478537 9.584509 7.366229 6.050072 7.808222 5.849571 8.413602 7.030836 8.196003 7.635875 8.647999 4.211871 1.513551 8.337943 9.274447 9.131157 5.246858 0.000000 5.228221 4.245966 2.607449 5.036544 4.682695 4.512781 3.810486 3.353014 5.246154 2.175240 3.446119 1.082300 2.144066 6.014888 6.077145 5.966486 6.084481 7.381492 7.431972 8.001931 6.312090 7.111631 0.000000 6.714786 6.016245 4.514719 6.462770 6.851607 2.631998 3.360360 3.850254 4.623650 3.376998 2.162397 2.134501 1.082079 5.642112 5.152711 6.942328 8.288168 6.904028 6.509661 7.277054 6.939863 9.144789 2.516532 0.000000 3.901858 4.416953 4.566773 4.370366 6.012779 4.262891 2.650539 2.749724 2.148001 3.842987 3.754830 4.761068 4.701702 1.082750 3.403154 3.652696 6.933629 2.159463 3.875667 3.403396 4.140449 7.183355 5.727418 5.638692 0.000000 7.086539 6.355774 5.738321 5.674032 7.606617 2.794280 2.667263 3.681851 2.149069 4.587335 2.934505 4.842407 4.140790 3.403461 1.082386 5.203291 8.877380 3.877366 2.158658 3.404160 4.346846 8.981148 5.843594 4.742728 4.289108 0.000000 3.612825 3.206792 4.481766 2.064694 4.132902 7.373971 5.114935 4.180141 4.901714 4.843907 6.464543 6.255235 6.918002 4.480679 5.576939 1.090954 4.453472 4.807246 5.843214 5.490202 2.172304 3.825224 6.900082 7.996233 4.330727 6.179799 0.000000 2.949684 2.790777 3.642289 2.096407 4.225860 5.753749 3.510186 2.693814 3.314182 3.596603 4.878808 4.967244 5.455753 2.848636 4.242810 1.087782 4.967154 3.494328 4.699439 4.381179 2.160347 4.857606 5.759331 6.534854 2.616330 4.928359 1.778097 0.000000 4.429855 3.517912 4.304457 4.247104 2.020290 9.657156 7.650628 6.305648 8.440240 5.671318 8.421900 6.533564 7.846278 8.439014 9.390182 5.514278 1.088550 9.397655 10.260425 10.264076 6.551927 2.167003 6.291170 8.642680 7.874148 9.587465 5.462862 5.966065 0.000000 3.037544 2.886758 4.088115 3.853105 2.088093 9.196222 7.105152 5.773217 7.753592 5.350212 8.000020 6.383921 7.611750 7.492209 8.845507 4.841286 1.091703 8.391488 9.617345 9.412467 6.153667 2.174815 6.332771 8.489546 6.788704 9.225749 4.686049 5.054438 1.774567 0.000000 5.746431 6.327660 6.778873 5.824798 7.876545 5.800663 4.584674 4.889788 3.384333 6.120156 5.660429 7.076076 6.863933 2.146090 3.878788 4.591871 8.587917 1.083658 3.400614 2.155003 4.698051 8.462028 8.090363 7.748276 2.484092 4.960982 4.916481 3.759823 9.617073 8.456344 0.000000 8.254196 7.812256 7.621555 6.865167 9.158607 4.816559 4.592816 5.470650 3.383178 6.614824 5.147990 7.130328 6.488938 3.876665 2.145312 5.909442 10.230462 3.400073 1.083665 2.155117 4.889268 10.043259 8.172614 7.117506 4.959284 2.482739 6.613760 5.627425 11.072049 10.522383 4.298247 0.000000 7.714534 7.799248 8.037116 6.925359 9.270020 6.014225 5.297828 5.925471 3.857280 7.209135 6.185089 8.011222 7.558543 3.398330 3.399121 5.647001 10.103514 2.152501 2.152924 1.083858 5.045284 9.811601 9.081491 8.335802 4.300096 4.299905 6.056437 5.154197 11.082365 10.191620 2.483350 2.482694 0.000000 5.008519 3.925043 4.042620 2.674958 5.011375 5.112932 3.184869 2.786226 2.982095 3.661913 4.356506 4.741013 4.998612 3.475207 3.151368 2.152308 6.038892 4.028087 3.758139 4.154574 1.091062 5.817808 5.575823 5.986853 3.922340 3.400242 3.074499 2.501202 6.822036 6.517171 4.779360 4.366924 4.968488 0.000000 5.445483 4.259389 4.842366 2.676463 4.968008 6.887844 4.902696 4.253877 4.676588 4.915147 6.087647 6.099797 6.579627 4.892865 4.784316 2.159008 5.656977 5.187840 5.091908 5.283847 1.092614 5.017117 6.774660 7.571295 5.220871 5.034733 2.509183 3.070519 6.422128 6.266171 5.713169 5.552405 5.867210 1.780094 0.000000 5.381727 4.741372 5.341801 3.363365 5.863976 6.299476 4.398376 4.068388 3.696871 5.097922 5.693165 6.298564 6.523057 3.610004 3.774327 2.130739 6.575665 3.579680 3.750336 3.651882 1.093790 6.035980 7.162654 7.534749 4.096117 4.345151 2.514929 2.484864 7.485886 6.943120 4.054519 4.315088 4.166506 1.770953 1.774880 0.000000 4.829387 3.619655 4.744397 3.289238 2.705871 9.557546 7.381689 6.101860 7.832202 5.887720 8.396563 7.020666 8.165591 7.819636 8.531500 4.254422 2.158903 8.511124 9.171635 9.161495 5.009462 1.092246 7.091839 9.093874 7.500211 8.760886 3.962958 5.070131 2.525808 3.078905 8.742482 9.855157 9.843141 5.542061 4.581691 5.863842 0.000000 4.887557 4.321591 5.673572 4.386496 3.403532 10.649764 8.425296 7.107386 8.838455 6.894733 9.477810 8.054184 9.241832 8.590508 9.688471 5.167968 2.130207 9.234847 10.264540 10.053071 6.211992 1.093647 8.083816 10.178879 8.098908 10.049112 4.641440 5.791001 2.472084 2.523228 9.277533 11.031697 10.684465 6.849199 5.936175 6.932846 1.773836 0.000000 3.657850 3.104137 4.641517 2.878665 2.822058 9.197407 6.921672 5.656364 7.193261 5.679331 8.078597 6.977564 8.040882 6.885118 8.036492 3.444803 2.171416 7.477817 8.549966 8.292492 4.582709 1.092478 7.216578 9.046845 6.443189 8.474223 2.890844 4.058594 3.081560 2.509412 7.529410 9.337245 8.919294 5.273426 4.461037 5.251527 1.778071 1.769729 0.000000 C14H17N2O4PS 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2102,-.2381,2.0524;2.2647,.2061,.1607;1.5251,1.6251,-.2592;1.7056,-.8831,-.8635;3.6688,.6196,-.4761;-3.7892,2.3347,.0277;-1.9311,.9796,.0107;-.5922,.7875,-.0296;-2.684,-.243,.1477;.167,1.8172,-.1921;-2.5568,2.2215,-.0714;-.3108,3.1504,-.3297;-1.65,3.3351,-.2681;-2.3929,-1.0984,1.207;-3.63,-.5818,-.8164;.8017,-1.9894,-.504;4.9213,-.0855,-.1581;-3.0591,-2.3188,1.2978;-4.2958,-1.8009,-.713;-4.0102,-2.6712,.3402;-.1454,-2.214,-1.6572;4.9724,-1.4673,-.7738;.3899,3.9628,-.4722;-2.0988,4.3161,-.3518;-1.6469,-.8162,1.9393;-3.8298,.0924,-1.6392;1.4376,-2.8555,-.315;.2677,-1.7278,.4068;5.6862,.5689,-.5724;5.0292,-.1141,.9279;-2.8332,-2.9916,2.1167;-5.0288,-2.0745,-1.4628;-4.5259,-3.6218,.4125;-.7442,-1.3213,-1.8441;.3976,-2.4798,-2.5673;-.8223,-3.0348,-1.4037;4.797,-1.4198,-1.8508;5.9678,-1.8869,-.6028;4.2385,-2.1401,-.3241; 0.4049797 0.1715198 0.1392528 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= 602 RedAO= T EigKep= 1.06D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1694.09340177546 -1694.09340177540 0.000000000057 -1694.09340178 2 1.689109042662e+03 -8.435533354735e+03 2.827973731763e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414787024 LenY= 1414397024 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.60D+02 7.91D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 5.03D+01 1.29D+00. 117 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.41D-01 8.81D-02. 117 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.24D-03 4.33D-03. 117 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 1.65D-05 3.82D-04. 107 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 3.92D-08 1.27D-05. 46 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 5.71D-11 7.72D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 7.73D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 741 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 338.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.347 21.045 357.203 20.509 -21.984 287.009 379.371 22.287 368.349 20.082 -31.061 317.146 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83117.400S 2024-09-21T05:52:34.000 -88.81919 -77.21920 -19.19114 -19.16729 -19.16510 -19.10835 -14.42174 -14.37435 -10.29948 -10.29947 -10.23435 -10.22916 -10.22879 -10.21677 -10.21007 -10.18614 -10.18600 -10.18251 -10.18237 -10.18129 -10.16129 -10.15794 -7.90723 -6.69883 -5.87173 -5.86398 -5.86353 -4.86143 -4.86056 -4.85917 -1.12615 -1.08665 -1.06789 -1.04739 -1.02921 -0.89704 -0.85385 -0.83377 -0.79044 -0.76347 -0.76081 -0.75930 -0.73989 -0.69986 -0.68393 -0.65959 -0.63221 -0.62357 -0.62043 -0.60423 -0.56758 -0.55437 -0.53327 -0.52243 -0.50327 -0.49706 -0.49189 -0.48599 -0.48098 -0.46866 -0.45359 -0.44851 -0.44678 -0.44438 -0.44109 -0.43315 -0.42708 -0.42476 -0.41066 -0.39558 -0.38691 -0.38452 -0.37983 -0.37758 -0.37190 -0.36784 -0.35608 -0.35143 -0.34493 -0.33893 -0.33310 -0.32391 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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 S P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.242914 0.087064 0.004769 -0.094140 -0.001377 -0.460922 0.358723 0.034835 -0.528483 0.241139 0.068537 -0.698111 0.094482 -0.054920 0.183584 -0.152122 -0.237405 -0.318621 -0.286184 -0.130140 -0.449624 -0.540443 0.201599 0.198940 0.185367 0.177329 0.206770 0.194826 0.201681 0.198833 0.171501 0.171671 0.169179 0.178572 0.167012 0.173656 0.170463 0.173532 0.181343 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S P O O O O N N C C C C C C C C C C C C C C -0.242914 0.087064 0.004769 -0.094140 -0.001377 -0.460922 0.358723 0.034835 -0.528483 0.241139 0.068537 -0.496511 0.293422 0.130448 0.360914 0.249473 0.163109 -0.147120 -0.114513 0.039039 0.069616 -0.015105 0.00000 1.60049590e+00 -1.33237966e+00 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Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H17N2O4PS)] 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2568,-1.5891,2.3234;2.0387,-.3462,1.0495;1.4986,1.2141,1.1536;1.9423,-.7263,-.4978;3.573,.0546,1.2324;-3.5163,2.6502,-.1174;-1.7772,1.1457,-.15;-.526,.7577,.1893;-2.5034,.1526,-.9028;.2193,1.5933,.8291;-2.3414,2.3767,.1765;-.1888,2.9028,1.2075;-1.4485,3.2747,.8816;-2.6352,-1.1292,-.3755;-2.9919,.4677,-2.1682;.9882,-1.6929,-1.0682;4.6132,-.9288,1.5759;-3.2637,-2.1147,-1.1339;-3.6249,-.5225,-2.9158;-3.7591,-1.8136,-2.4026;.5708,-1.1916,-2.429;4.9236,-1.8597,.4235;.4984,3.5505,1.7364;-1.845,4.2477,1.1403;-2.2395,-1.3519,.6075;-2.8654,1.4672,-2.5639;1.5139,-2.6474,-1.1213;.1365,-1.7865,-.3981;5.4682,-.3059,1.8323;4.2886,-1.47,2.4667;-3.3646,-3.1159,-.7316;-4.002,-.2867,-3.904;-4.2463,-2.5825,-2.991;.0779,-.2215,-2.3484;1.4305,-1.1036,-3.0976;-.1377,-1.9016,-2.8651;5.1821,-1.2941,-.4745;5.7798,-2.4813,.7002;4.0836,-2.5205,.197; 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 Pyridaphenthion CONF3 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 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 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 956 624 89 89 2224.3891389200 39 39 39 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 -0.0457469489 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.943909 0.000000 3.047041 1.654379 0.000000 3.028761 1.596227 2.586260 0.000000 3.042499 1.596303 2.377715 2.502516 0.000000 6.834563 6.418589 5.369101 6.429743 7.669227 0.000000 4.775121 4.269168 3.526313 4.178508 5.632587 2.299789 0.000000 3.638702 2.921721 2.288515 2.960876 4.287698 3.552103 1.353183 0.000000 5.251754 4.969044 4.622961 4.549836 6.441407 2.807277 1.442369 2.338572 0.000000 3.665596 2.668408 1.373210 3.179563 3.711773 3.995966 2.268253 1.289616 3.533890 0.000000 5.769241 5.230910 4.129472 5.332350 6.441097 1.241551 1.393005 2.432555 2.477519 2.756296 0.000000 4.848904 3.942461 2.387930 4.540949 4.718460 3.590497 2.730103 2.398396 4.168338 1.422928 2.444118 0.000000 5.749192 5.029857 3.606297 5.422901 5.975513 2.379941 2.388508 2.768691 3.747646 2.368837 1.449466 1.353235 0.000000 4.758460 4.948642 4.991718 4.596825 6.521383 3.889320 2.441774 2.885811 1.392263 4.124451 3.561285 4.974754 4.731079 0.000000 6.515850 6.026884 5.635242 5.344368 7.404911 3.040395 2.451192 3.423790 1.392555 4.534597 3.092773 5.018269 4.423008 2.427208 0.000000 3.403841 2.720689 3.694257 1.473134 3.876614 6.329093 4.067982 3.143200 3.952830 3.871719 5.403547 5.261713 5.866575 3.731861 4.660427 0.000000 3.501426 2.691525 3.804048 3.387393 1.472119 9.042390 6.936784 5.583741 7.613086 5.121003 7.826345 6.154363 7.409110 7.509093 8.590997 4.551400 0.000000 5.715231 6.000862 6.244424 5.425385 7.552869 4.878681 3.715936 4.182862 2.402516 5.452878 4.768765 6.333502 6.033524 1.393358 2.795138 4.273279 8.413903 0.000000 7.240032 6.916056 6.769508 6.073097 8.327729 4.231880 3.721120 4.569861 2.401191 5.768796 4.428935 6.367272 5.794519 2.793018 1.392902 5.105343 9.391819 2.416805 0.000000 6.895300 6.905465 7.032557 6.108770 8.394276 5.020564 4.214209 4.876694 2.773428 6.154547 5.120582 6.930003 6.481965 2.416785 2.418223 4.932800 9.311624 1.394939 1.395772 0.000000 4.818088 3.869062 4.413921 2.413953 4.896152 6.066854 4.021144 3.443520 3.686030 4.300463 5.291745 5.528614 5.914820 3.807777 3.938761 1.509075 5.696370 4.151241 4.276523 4.374458 0.000000 4.138626 3.317378 4.659538 3.319814 2.478537 9.584509 7.366229 6.050072 7.808222 5.849571 8.413602 7.030836 8.196003 7.635875 8.647999 4.211871 1.513551 8.337943 9.274447 9.131157 5.246858 0.000000 5.228221 4.245966 2.607449 5.036544 4.682695 4.512781 3.810486 3.353014 5.246154 2.175240 3.446119 1.082300 2.144066 6.014888 6.077145 5.966486 6.084481 7.381492 7.431972 8.001931 6.312090 7.111631 0.000000 6.714786 6.016245 4.514719 6.462770 6.851607 2.631998 3.360360 3.850254 4.623650 3.376998 2.162397 2.134501 1.082079 5.642112 5.152711 6.942328 8.288168 6.904028 6.509661 7.277054 6.939863 9.144789 2.516532 0.000000 3.901858 4.416953 4.566773 4.370366 6.012779 4.262891 2.650539 2.749724 2.148001 3.842987 3.754830 4.761068 4.701702 1.082750 3.403154 3.652696 6.933629 2.159463 3.875667 3.403396 4.140449 7.183355 5.727418 5.638692 0.000000 7.086539 6.355774 5.738321 5.674032 7.606617 2.794280 2.667263 3.681851 2.149069 4.587335 2.934505 4.842407 4.140790 3.403461 1.082386 5.203291 8.877380 3.877366 2.158658 3.404160 4.346846 8.981148 5.843594 4.742728 4.289108 0.000000 3.612825 3.206792 4.481766 2.064694 4.132902 7.373971 5.114935 4.180141 4.901714 4.843907 6.464543 6.255235 6.918002 4.480679 5.576939 1.090954 4.453472 4.807246 5.843214 5.490202 2.172304 3.825224 6.900082 7.996233 4.330727 6.179799 0.000000 2.949684 2.790777 3.642289 2.096407 4.225860 5.753749 3.510186 2.693814 3.314182 3.596603 4.878808 4.967244 5.455753 2.848636 4.242810 1.087782 4.967154 3.494328 4.699439 4.381179 2.160347 4.857606 5.759331 6.534854 2.616330 4.928359 1.778097 0.000000 4.429855 3.517912 4.304457 4.247104 2.020290 9.657156 7.650628 6.305648 8.440240 5.671318 8.421900 6.533564 7.846278 8.439014 9.390182 5.514278 1.088550 9.397655 10.260425 10.264076 6.551927 2.167003 6.291170 8.642680 7.874148 9.587465 5.462862 5.966065 0.000000 3.037544 2.886758 4.088115 3.853105 2.088093 9.196222 7.105152 5.773217 7.753592 5.350212 8.000020 6.383921 7.611750 7.492209 8.845507 4.841286 1.091703 8.391488 9.617345 9.412467 6.153667 2.174815 6.332771 8.489546 6.788704 9.225749 4.686049 5.054438 1.774567 0.000000 5.746431 6.327660 6.778873 5.824798 7.876545 5.800663 4.584674 4.889788 3.384333 6.120156 5.660429 7.076076 6.863933 2.146090 3.878788 4.591871 8.587917 1.083658 3.400614 2.155003 4.698051 8.462028 8.090363 7.748276 2.484092 4.960982 4.916481 3.759823 9.617073 8.456344 0.000000 8.254196 7.812256 7.621555 6.865167 9.158607 4.816559 4.592816 5.470650 3.383178 6.614824 5.147990 7.130328 6.488938 3.876665 2.145312 5.909442 10.230462 3.400073 1.083665 2.155117 4.889268 10.043259 8.172614 7.117506 4.959284 2.482739 6.613760 5.627425 11.072049 10.522383 4.298247 0.000000 7.714534 7.799248 8.037116 6.925359 9.270020 6.014225 5.297828 5.925471 3.857280 7.209135 6.185089 8.011222 7.558543 3.398330 3.399121 5.647001 10.103514 2.152501 2.152924 1.083858 5.045284 9.811601 9.081491 8.335802 4.300096 4.299905 6.056437 5.154197 11.082365 10.191620 2.483350 2.482694 0.000000 5.008519 3.925043 4.042620 2.674958 5.011375 5.112932 3.184869 2.786226 2.982095 3.661913 4.356506 4.741013 4.998612 3.475207 3.151368 2.152308 6.038892 4.028087 3.758139 4.154574 1.091062 5.817808 5.575823 5.986853 3.922340 3.400242 3.074499 2.501202 6.822036 6.517171 4.779360 4.366924 4.968488 0.000000 5.445483 4.259389 4.842366 2.676463 4.968008 6.887844 4.902696 4.253877 4.676588 4.915147 6.087647 6.099797 6.579627 4.892865 4.784316 2.159008 5.656977 5.187840 5.091908 5.283847 1.092614 5.017117 6.774660 7.571295 5.220871 5.034733 2.509183 3.070519 6.422128 6.266171 5.713169 5.552405 5.867210 1.780094 0.000000 5.381727 4.741372 5.341801 3.363365 5.863976 6.299476 4.398376 4.068388 3.696871 5.097922 5.693165 6.298564 6.523057 3.610004 3.774327 2.130739 6.575665 3.579680 3.750336 3.651882 1.093790 6.035980 7.162654 7.534749 4.096117 4.345151 2.514929 2.484864 7.485886 6.943120 4.054519 4.315088 4.166506 1.770953 1.774880 0.000000 4.829387 3.619655 4.744397 3.289238 2.705871 9.557546 7.381689 6.101860 7.832202 5.887720 8.396563 7.020666 8.165591 7.819636 8.531500 4.254422 2.158903 8.511124 9.171635 9.161495 5.009462 1.092246 7.091839 9.093874 7.500211 8.760886 3.962958 5.070131 2.525808 3.078905 8.742482 9.855157 9.843141 5.542061 4.581691 5.863842 0.000000 4.887557 4.321591 5.673572 4.386496 3.403532 10.649764 8.425296 7.107386 8.838455 6.894733 9.477810 8.054184 9.241832 8.590508 9.688471 5.167968 2.130207 9.234847 10.264540 10.053071 6.211992 1.093647 8.083816 10.178879 8.098908 10.049112 4.641440 5.791001 2.472084 2.523228 9.277533 11.031697 10.684465 6.849199 5.936175 6.932846 1.773836 0.000000 3.657850 3.104137 4.641517 2.878665 2.822058 9.197407 6.921672 5.656364 7.193261 5.679331 8.078597 6.977564 8.040882 6.885118 8.036492 3.444803 2.171416 7.477817 8.549966 8.292492 4.582709 1.092478 7.216578 9.046845 6.443189 8.474223 2.890844 4.058594 3.081560 2.509412 7.529410 9.337245 8.919294 5.273426 4.461037 5.251527 1.778071 1.769729 0.000000 C14H17N2O4PS 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2102,-.2381,2.0524;2.2647,.2061,.1607;1.5251,1.6251,-.2592;1.7056,-.8831,-.8635;3.6688,.6196,-.4761;-3.7892,2.3347,.0277;-1.9311,.9796,.0107;-.5922,.7875,-.0296;-2.684,-.243,.1477;.167,1.8172,-.1921;-2.5568,2.2215,-.0714;-.3108,3.1504,-.3297;-1.65,3.3351,-.2681;-2.3929,-1.0984,1.207;-3.63,-.5818,-.8164;.8017,-1.9894,-.504;4.9213,-.0855,-.1581;-3.0591,-2.3188,1.2978;-4.2958,-1.8009,-.713;-4.0102,-2.6712,.3402;-.1454,-2.214,-1.6572;4.9724,-1.4673,-.7738;.3899,3.9628,-.4722;-2.0988,4.3161,-.3518;-1.6469,-.8162,1.9393;-3.8298,.0924,-1.6392;1.4376,-2.8555,-.315;.2677,-1.7278,.4068;5.6862,.5689,-.5724;5.0292,-.1141,.9279;-2.8332,-2.9916,2.1167;-5.0288,-2.0745,-1.4628;-4.5259,-3.6218,.4125;-.7442,-1.3213,-1.8441;.3976,-2.4798,-2.5673;-.8223,-3.0348,-1.4037;4.797,-1.4198,-1.8508;5.9678,-1.8869,-.6028;4.2385,-2.1401,-.3241; 0.4049797 0.1715198 0.1392528 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= 602 RedAO= T EigKep= 1.06D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1694.09340177543 -1694.09340177536 0.000000000070 -1694.09340178 2 1.689109042642e+03 -8.435533354775e+03 2.827973731822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414787024 LenY= 1414397024 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. PT1298S 2024-09-21T05:56:29.000 -88.81919 -77.21920 -19.19114 -19.16729 -19.16510 -19.10835 -14.42174 -14.37435 -10.29948 -10.29947 -10.23435 -10.22916 -10.22879 -10.21677 -10.21007 -10.18614 -10.18600 -10.18251 -10.18237 -10.18129 -10.16129 -10.15794 -7.90723 -6.69883 -5.87173 -5.86398 -5.86353 -4.86143 -4.86056 -4.85917 -1.12615 -1.08665 -1.06789 -1.04739 -1.02921 -0.89704 -0.85385 -0.83377 -0.79044 -0.76347 -0.76081 -0.75930 -0.73989 -0.69986 -0.68393 -0.65959 -0.63221 -0.62357 -0.62043 -0.60423 -0.56758 -0.55437 -0.53327 -0.52243 -0.50327 -0.49706 -0.49189 -0.48599 -0.48098 -0.46866 -0.45359 -0.44851 -0.44678 -0.44438 -0.44109 -0.43315 -0.42708 -0.42476 -0.41066 -0.39558 -0.38691 -0.38452 -0.37983 -0.37758 -0.37190 -0.36784 -0.35608 -0.35143 -0.34493 -0.33893 -0.33310 -0.32391 -0.31422 -0.28669 -0.27404 -0.26669 -0.26139 -0.25962 -0.24384 -0.08189 -0.02994 -0.02339 -0.01244 -0.00245 0.00996 0.01589 0.01740 0.02104 0.02585 0.02799 0.03209 0.03621 0.03866 0.04259 0.04574 0.04911 0.05386 0.05535 0.06119 0.06364 0.06610 0.07027 0.07683 0.07954 0.08092 0.08250 0.08622 0.08937 0.09232 0.09649 0.09768 0.10221 0.10451 0.10790 0.11073 0.11331 0.11863 0.12076 0.12530 0.12795 0.13140 0.13296 0.13783 0.13951 0.14053 0.14379 0.14490 0.15179 0.15631 0.15773 0.15979 0.16589 0.16961 0.17310 0.17327 0.17526 0.17986 0.18264 0.18749 0.18788 0.19396 0.19668 0.19851 0.20197 0.20260 0.20790 0.21010 0.21098 0.21415 0.21565 0.21738 0.21850 0.22100 0.22657 0.22917 0.23292 0.23385 0.23647 0.23896 0.24113 0.24659 0.24822 0.25101 0.25440 0.25621 0.25860 0.26314 0.26666 0.26777 0.27332 0.27562 0.28154 0.28408 0.28685 0.28811 0.28986 0.29512 0.29792 0.30311 0.30652 0.30989 0.31204 0.31904 0.32163 0.32581 0.32899 0.33182 0.33321 0.33609 0.33884 0.34356 0.35035 0.35421 0.36042 0.36137 0.36378 0.36822 0.36926 0.37554 0.37889 0.38726 0.39336 0.40167 0.40678 0.40971 0.41604 0.42012 0.42360 0.43784 0.44037 0.44766 0.45210 0.45869 0.46308 0.48053 0.49081 0.49796 0.50471 0.51489 0.52278 0.52571 0.53559 0.54064 0.54768 0.55004 0.55684 0.56354 0.56860 0.57499 0.57860 0.58109 0.58681 0.58929 0.59455 0.60070 0.60849 0.61481 0.62198 0.62723 0.63169 0.64100 0.64142 0.64730 0.65326 0.65844 0.67388 0.67893 0.68232 0.68997 0.69274 0.69614 0.70025 0.70262 0.70852 0.71336 0.71521 0.71988 0.72812 0.73563 0.73698 0.73925 0.74755 0.75964 0.76208 0.76571 0.77153 0.77685 0.78068 0.78686 0.79330 0.80486 0.81242 0.81407 0.83074 0.84109 0.84282 0.84653 0.85313 0.85484 0.86671 0.87044 0.87836 0.88711 0.90009 0.91115 0.91461 0.91895 0.92707 0.93094 0.94379 0.94752 0.95213 0.96319 0.96879 0.97862 0.98700 0.99471 1.01197 1.01457 1.02056 1.03097 1.04945 1.05354 1.05690 1.06849 1.07069 1.07543 1.08060 1.09174 1.09655 1.11201 1.12138 1.12405 1.13495 1.14952 1.15031 1.15483 1.16754 1.17213 1.18741 1.19624 1.21409 1.22359 1.23395 1.24143 1.25314 1.26557 1.28079 1.28270 1.29196 1.30897 1.31886 1.32999 1.33598 1.33894 1.35905 1.36151 1.38635 1.42501 1.43242 1.46151 1.46430 1.48993 1.49939 1.50667 1.51258 1.51740 1.52560 1.52726 1.53544 1.54886 1.55201 1.56551 1.56787 1.57251 1.58140 1.58203 1.59051 1.59456 1.60452 1.61157 1.62164 1.62978 1.63585 1.64079 1.64690 1.64791 1.66567 1.67103 1.67890 1.68114 1.69010 1.70110 1.70502 1.71265 1.73887 1.74007 1.75386 1.76001 1.76281 1.76985 1.78529 1.79289 1.79306 1.79948 1.80579 1.81575 1.82351 1.83489 1.84521 1.85067 1.85722 1.87391 1.87942 1.89012 1.89318 1.90133 1.91183 1.91865 1.92971 1.94545 1.95577 1.96814 1.97370 1.98524 1.99297 1.99864 2.00419 2.01557 2.02542 2.03191 2.03511 2.05073 2.05868 2.06389 2.08397 2.09519 2.10399 2.11635 2.12029 2.13921 2.14946 2.16779 2.18613 2.20548 2.24134 2.27997 2.28491 2.30232 2.30365 2.32827 2.33154 2.34866 2.35774 2.40505 2.40850 2.42609 2.43468 2.45907 2.46782 2.49006 2.49571 2.50008 2.50589 2.52963 2.54969 2.56816 2.58093 2.58603 2.60526 2.60904 2.61502 2.63475 2.63696 2.64394 2.65129 2.66502 2.66960 2.68469 2.70223 2.70525 2.71896 2.73041 2.73391 2.73936 2.74747 2.75531 2.75886 2.76533 2.77425 2.78716 2.79358 2.80399 2.80869 2.81540 2.83185 2.83644 2.84126 2.84788 2.85604 2.86696 2.87109 2.87544 2.89482 2.90382 2.91065 2.91826 2.93615 2.93632 2.94712 2.95318 2.96179 2.96843 2.99340 3.00464 3.01595 3.03546 3.06128 3.08249 3.09620 3.11442 3.12826 3.12908 3.16207 3.17903 3.21900 3.27304 3.29480 3.32052 3.32980 3.33379 3.36195 3.37355 3.41527 3.43559 3.45912 3.49133 3.50819 3.52232 3.55813 3.58266 3.60194 3.66085 3.80683 3.81494 3.82259 3.83288 3.83431 3.84661 3.85288 3.87496 3.88505 3.92894 3.97342 3.99056 4.00201 4.04261 4.05325 4.09594 4.12910 4.15242 4.16229 4.22149 4.22927 4.25364 4.37435 4.63863 4.84562 5.00700 5.01778 5.04128 5.08549 5.09345 5.09809 5.14290 5.20253 5.22808 5.41482 5.47190 5.50089 5.67926 5.83888 7.24912 7.99510 13.96419 14.00537 14.03797 17.36955 17.41291 17.49968 23.63787 23.75583 23.85457 23.86737 23.88418 23.93783 23.95986 23.97244 23.97927 23.99568 24.07559 24.09570 24.18217 24.19392 35.53596 35.62484 49.89700 49.90791 49.93879 50.03770 163.37096 189.19605 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 S P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.242914 0.087064 0.004769 -0.094140 -0.001377 -0.460922 0.358723 0.034835 -0.528483 0.241139 0.068537 -0.698111 0.094482 -0.054920 0.183584 -0.152122 -0.237405 -0.318621 -0.286184 -0.130140 -0.449624 -0.540443 0.201599 0.198940 0.185367 0.177329 0.206770 0.194826 0.201681 0.198833 0.171501 0.171671 0.169179 0.178572 0.167012 0.173656 0.170463 0.173532 0.181343 -0.00000 4.0681 -3.3866 -2.9235 6.0469 -148.9214 -124.1493 -148.2001 13.4082 0.5748 -2.8433 -8.4978 16.2743 -7.7765 13.4082 0.5748 -2.8433 258.6401 33.5309 -19.5167 7.6881 -123.2600 -48.1476 -17.9618 -4.7696 -9.5662 10.4625 -6732.1787 -2333.0718 -935.7042 346.7275 78.2628 91.2124 -60.4195 -36.3697 -9.9079 -1664.3433 -1348.7134 -604.9719 14.2330 -20.4189 7.7514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction PyridaphenthionCONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1694.0934018 RMSD=3.544e-10 Dipole=1.944441,-0.9200211,-1.0161012 Quadrupole=-6.8689153,6.4198801,0.4490352,8.4047351,4.820276,8.7018784 PG=C01 [X(C14H17N2O4P1S1)] 0 1.2567885679 -1.5890576232 2.323404944 0 2.0387036667 -0.3462147064 1.0495397096 0 1.4986118551 1.2140579494 1.1535656957 0 1.9423099113 -0.7262859398 -0.4977788632 0 3.5729950409 0.0546428213 1.2324245823 0 -3.5162979647 2.6501822907 -0.117444866 0 -1.7771870175 1.1457015231 -0.150027428 0 -0.5260156857 0.7576755805 0.1892528663 0 -2.5034274175 0.1525632802 -0.9028091343 0 0.2193114741 1.5932718276 0.8290770891 0 -2.3414402251 2.3767473321 0.1764805254 0 -0.188800971 2.9028248055 1.2075474651 0 -1.4484525569 3.2746969736 0.8816123169 0 -2.6351882985 -1.1292183801 -0.3754852288 0 -2.9918798376 0.467699344 -2.1682388868 0 0.9882215622 -1.692940488 -1.0682343087 0 4.613164514 -0.9288414621 1.5758511103 0 -3.2636814307 -2.1147483017 -1.1338866187 0 -3.6249212733 -0.5225296362 -2.9158215991 0 -3.7591351825 -1.8135703895 -2.4026151304 0 0.5707961483 -1.1915713742 -2.4290036586 0 4.9235591862 -1.8596993878 0.4234645339 0 0.4984287532 3.5504544181 1.7363810657 0 -1.8449630727 4.2477050779 1.1403211849 0 -2.2394598507 -1.3518730954 0.607455455 0 -2.8654365691 1.4672233615 -2.5638684157 0 1.51394908 -2.6473876242 -1.121346724 0 0.1364933334 -1.7864808625 -0.3981015294 0 5.4681836968 -0.3058582811 1.8323171191 0 4.2886141687 -1.4700157401 2.4667003835 0 -3.3646134734 -3.1158842155 -0.731576576 0 -4.002002343 -0.2866936102 -3.9040120824 0 -4.2463038409 -2.5824591558 -2.9910248482 0 0.07791462 -0.221529469 -2.348360253 0 1.430460425 -1.103559643 -3.097611555 0 -0.137727775 -1.9016342428 -2.8651024334 0 5.1820822777 -1.2941045063 -0.4744604585 0 5.7797758499 -2.4812804588 0.7002185556 0 4.0835598344 -2.5204648511 0.1969740906 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H17N2O4PS)] 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2568,-1.5891,2.3234;2.0387,-.3462,1.0495;1.4986,1.2141,1.1536;1.9423,-.7263,-.4978;3.573,.0546,1.2324;-3.5163,2.6502,-.1174;-1.7772,1.1457,-.15;-.526,.7577,.1893;-2.5034,.1526,-.9028;.2193,1.5933,.8291;-2.3414,2.3767,.1765;-.1888,2.9028,1.2075;-1.4485,3.2747,.8816;-2.6352,-1.1292,-.3755;-2.9919,.4677,-2.1682;.9882,-1.6929,-1.0682;4.6132,-.9288,1.5759;-3.2637,-2.1147,-1.1339;-3.6249,-.5225,-2.9158;-3.7591,-1.8136,-2.4026;.5708,-1.1916,-2.429;4.9236,-1.8597,.4235;.4984,3.5505,1.7364;-1.845,4.2477,1.1403;-2.2395,-1.3519,.6075;-2.8654,1.4672,-2.5639;1.5139,-2.6474,-1.1213;.1365,-1.7865,-.3981;5.4682,-.3059,1.8323;4.2886,-1.47,2.4667;-3.3646,-3.1159,-.7316;-4.002,-.2867,-3.904;-4.2463,-2.5825,-2.991;.0779,-.2215,-2.3484;1.4305,-1.1036,-3.0976;-.1377,-1.9016,-2.8651;5.1821,-1.2941,-.4745;5.7798,-2.4813,.7002;4.0836,-2.5205,.197; 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 Pyridaphenthion CONF3 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 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 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 956 624 89 89 2224.3891389200 39 39 39 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 -0.0457469489 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.943909 0.000000 3.047041 1.654379 0.000000 3.028761 1.596227 2.586260 0.000000 3.042499 1.596303 2.377715 2.502516 0.000000 6.834563 6.418589 5.369101 6.429743 7.669227 0.000000 4.775121 4.269168 3.526313 4.178508 5.632587 2.299789 0.000000 3.638702 2.921721 2.288515 2.960876 4.287698 3.552103 1.353183 0.000000 5.251754 4.969044 4.622961 4.549836 6.441407 2.807277 1.442369 2.338572 0.000000 3.665596 2.668408 1.373210 3.179563 3.711773 3.995966 2.268253 1.289616 3.533890 0.000000 5.769241 5.230910 4.129472 5.332350 6.441097 1.241551 1.393005 2.432555 2.477519 2.756296 0.000000 4.848904 3.942461 2.387930 4.540949 4.718460 3.590497 2.730103 2.398396 4.168338 1.422928 2.444118 0.000000 5.749192 5.029857 3.606297 5.422901 5.975513 2.379941 2.388508 2.768691 3.747646 2.368837 1.449466 1.353235 0.000000 4.758460 4.948642 4.991718 4.596825 6.521383 3.889320 2.441774 2.885811 1.392263 4.124451 3.561285 4.974754 4.731079 0.000000 6.515850 6.026884 5.635242 5.344368 7.404911 3.040395 2.451192 3.423790 1.392555 4.534597 3.092773 5.018269 4.423008 2.427208 0.000000 3.403841 2.720689 3.694257 1.473134 3.876614 6.329093 4.067982 3.143200 3.952830 3.871719 5.403547 5.261713 5.866575 3.731861 4.660427 0.000000 3.501426 2.691525 3.804048 3.387393 1.472119 9.042390 6.936784 5.583741 7.613086 5.121003 7.826345 6.154363 7.409110 7.509093 8.590997 4.551400 0.000000 5.715231 6.000862 6.244424 5.425385 7.552869 4.878681 3.715936 4.182862 2.402516 5.452878 4.768765 6.333502 6.033524 1.393358 2.795138 4.273279 8.413903 0.000000 7.240032 6.916056 6.769508 6.073097 8.327729 4.231880 3.721120 4.569861 2.401191 5.768796 4.428935 6.367272 5.794519 2.793018 1.392902 5.105343 9.391819 2.416805 0.000000 6.895300 6.905465 7.032557 6.108770 8.394276 5.020564 4.214209 4.876694 2.773428 6.154547 5.120582 6.930003 6.481965 2.416785 2.418223 4.932800 9.311624 1.394939 1.395772 0.000000 4.818088 3.869062 4.413921 2.413953 4.896152 6.066854 4.021144 3.443520 3.686030 4.300463 5.291745 5.528614 5.914820 3.807777 3.938761 1.509075 5.696370 4.151241 4.276523 4.374458 0.000000 4.138626 3.317378 4.659538 3.319814 2.478537 9.584509 7.366229 6.050072 7.808222 5.849571 8.413602 7.030836 8.196003 7.635875 8.647999 4.211871 1.513551 8.337943 9.274447 9.131157 5.246858 0.000000 5.228221 4.245966 2.607449 5.036544 4.682695 4.512781 3.810486 3.353014 5.246154 2.175240 3.446119 1.082300 2.144066 6.014888 6.077145 5.966486 6.084481 7.381492 7.431972 8.001931 6.312090 7.111631 0.000000 6.714786 6.016245 4.514719 6.462770 6.851607 2.631998 3.360360 3.850254 4.623650 3.376998 2.162397 2.134501 1.082079 5.642112 5.152711 6.942328 8.288168 6.904028 6.509661 7.277054 6.939863 9.144789 2.516532 0.000000 3.901858 4.416953 4.566773 4.370366 6.012779 4.262891 2.650539 2.749724 2.148001 3.842987 3.754830 4.761068 4.701702 1.082750 3.403154 3.652696 6.933629 2.159463 3.875667 3.403396 4.140449 7.183355 5.727418 5.638692 0.000000 7.086539 6.355774 5.738321 5.674032 7.606617 2.794280 2.667263 3.681851 2.149069 4.587335 2.934505 4.842407 4.140790 3.403461 1.082386 5.203291 8.877380 3.877366 2.158658 3.404160 4.346846 8.981148 5.843594 4.742728 4.289108 0.000000 3.612825 3.206792 4.481766 2.064694 4.132902 7.373971 5.114935 4.180141 4.901714 4.843907 6.464543 6.255235 6.918002 4.480679 5.576939 1.090954 4.453472 4.807246 5.843214 5.490202 2.172304 3.825224 6.900082 7.996233 4.330727 6.179799 0.000000 2.949684 2.790777 3.642289 2.096407 4.225860 5.753749 3.510186 2.693814 3.314182 3.596603 4.878808 4.967244 5.455753 2.848636 4.242810 1.087782 4.967154 3.494328 4.699439 4.381179 2.160347 4.857606 5.759331 6.534854 2.616330 4.928359 1.778097 0.000000 4.429855 3.517912 4.304457 4.247104 2.020290 9.657156 7.650628 6.305648 8.440240 5.671318 8.421900 6.533564 7.846278 8.439014 9.390182 5.514278 1.088550 9.397655 10.260425 10.264076 6.551927 2.167003 6.291170 8.642680 7.874148 9.587465 5.462862 5.966065 0.000000 3.037544 2.886758 4.088115 3.853105 2.088093 9.196222 7.105152 5.773217 7.753592 5.350212 8.000020 6.383921 7.611750 7.492209 8.845507 4.841286 1.091703 8.391488 9.617345 9.412467 6.153667 2.174815 6.332771 8.489546 6.788704 9.225749 4.686049 5.054438 1.774567 0.000000 5.746431 6.327660 6.778873 5.824798 7.876545 5.800663 4.584674 4.889788 3.384333 6.120156 5.660429 7.076076 6.863933 2.146090 3.878788 4.591871 8.587917 1.083658 3.400614 2.155003 4.698051 8.462028 8.090363 7.748276 2.484092 4.960982 4.916481 3.759823 9.617073 8.456344 0.000000 8.254196 7.812256 7.621555 6.865167 9.158607 4.816559 4.592816 5.470650 3.383178 6.614824 5.147990 7.130328 6.488938 3.876665 2.145312 5.909442 10.230462 3.400073 1.083665 2.155117 4.889268 10.043259 8.172614 7.117506 4.959284 2.482739 6.613760 5.627425 11.072049 10.522383 4.298247 0.000000 7.714534 7.799248 8.037116 6.925359 9.270020 6.014225 5.297828 5.925471 3.857280 7.209135 6.185089 8.011222 7.558543 3.398330 3.399121 5.647001 10.103514 2.152501 2.152924 1.083858 5.045284 9.811601 9.081491 8.335802 4.300096 4.299905 6.056437 5.154197 11.082365 10.191620 2.483350 2.482694 0.000000 5.008519 3.925043 4.042620 2.674958 5.011375 5.112932 3.184869 2.786226 2.982095 3.661913 4.356506 4.741013 4.998612 3.475207 3.151368 2.152308 6.038892 4.028087 3.758139 4.154574 1.091062 5.817808 5.575823 5.986853 3.922340 3.400242 3.074499 2.501202 6.822036 6.517171 4.779360 4.366924 4.968488 0.000000 5.445483 4.259389 4.842366 2.676463 4.968008 6.887844 4.902696 4.253877 4.676588 4.915147 6.087647 6.099797 6.579627 4.892865 4.784316 2.159008 5.656977 5.187840 5.091908 5.283847 1.092614 5.017117 6.774660 7.571295 5.220871 5.034733 2.509183 3.070519 6.422128 6.266171 5.713169 5.552405 5.867210 1.780094 0.000000 5.381727 4.741372 5.341801 3.363365 5.863976 6.299476 4.398376 4.068388 3.696871 5.097922 5.693165 6.298564 6.523057 3.610004 3.774327 2.130739 6.575665 3.579680 3.750336 3.651882 1.093790 6.035980 7.162654 7.534749 4.096117 4.345151 2.514929 2.484864 7.485886 6.943120 4.054519 4.315088 4.166506 1.770953 1.774880 0.000000 4.829387 3.619655 4.744397 3.289238 2.705871 9.557546 7.381689 6.101860 7.832202 5.887720 8.396563 7.020666 8.165591 7.819636 8.531500 4.254422 2.158903 8.511124 9.171635 9.161495 5.009462 1.092246 7.091839 9.093874 7.500211 8.760886 3.962958 5.070131 2.525808 3.078905 8.742482 9.855157 9.843141 5.542061 4.581691 5.863842 0.000000 4.887557 4.321591 5.673572 4.386496 3.403532 10.649764 8.425296 7.107386 8.838455 6.894733 9.477810 8.054184 9.241832 8.590508 9.688471 5.167968 2.130207 9.234847 10.264540 10.053071 6.211992 1.093647 8.083816 10.178879 8.098908 10.049112 4.641440 5.791001 2.472084 2.523228 9.277533 11.031697 10.684465 6.849199 5.936175 6.932846 1.773836 0.000000 3.657850 3.104137 4.641517 2.878665 2.822058 9.197407 6.921672 5.656364 7.193261 5.679331 8.078597 6.977564 8.040882 6.885118 8.036492 3.444803 2.171416 7.477817 8.549966 8.292492 4.582709 1.092478 7.216578 9.046845 6.443189 8.474223 2.890844 4.058594 3.081560 2.509412 7.529410 9.337245 8.919294 5.273426 4.461037 5.251527 1.778071 1.769729 0.000000 C14H17N2O4PS 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2102,-.2381,2.0524;2.2647,.2061,.1607;1.5251,1.6251,-.2592;1.7056,-.8831,-.8635;3.6688,.6196,-.4761;-3.7892,2.3347,.0277;-1.9311,.9796,.0107;-.5922,.7875,-.0296;-2.684,-.243,.1477;.167,1.8172,-.1921;-2.5568,2.2215,-.0714;-.3108,3.1504,-.3297;-1.65,3.3351,-.2681;-2.3929,-1.0984,1.207;-3.63,-.5818,-.8164;.8017,-1.9894,-.504;4.9213,-.0855,-.1581;-3.0591,-2.3188,1.2978;-4.2958,-1.8009,-.713;-4.0102,-2.6712,.3402;-.1454,-2.214,-1.6572;4.9724,-1.4673,-.7738;.3899,3.9628,-.4722;-2.0988,4.3161,-.3518;-1.6469,-.8162,1.9393;-3.8298,.0924,-1.6392;1.4376,-2.8555,-.315;.2677,-1.7278,.4068;5.6862,.5689,-.5724;5.0292,-.1141,.9279;-2.8332,-2.9916,2.1167;-5.0288,-2.0745,-1.4628;-4.5259,-3.6218,.4125;-.7442,-1.3213,-1.8441;.3976,-2.4798,-2.5673;-.8223,-3.0348,-1.4037;4.797,-1.4198,-1.8508;5.9678,-1.8869,-.6028;4.2385,-2.1401,-.3241; 0.4049797 0.1715198 0.1392528 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= 602 RedAO= T EigKep= 1.06D-06 NBF= 602 NBsUse= 602 1.00D-06 EigRej= -1.00D+00 NBFU= 602 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= 618 618 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1694.09340177543 -1694.09340178 1 1.689109042608e+03 -8.435533354853e+03 2.827973731934e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414787024 LenY= 1414397024 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 3.8271 323.96 0.1285 0.000 85 90 -0.10239 89 90 0.69278 -1693.95275697 2 Singlet-A 4.1825 296.44 0.0083 0.000 84 90 -0.28664 85 90 -0.21722 86 90 0.16175 87 90 0.53075 88 90 0.22691 3 Singlet-A 4.2183 293.92 0.0162 0.000 87 90 -0.23066 88 90 0.66286 4 Singlet-A 4.3358 285.95 0.0286 0.000 84 90 -0.23388 85 90 -0.18633 86 90 0.52588 87 90 -0.34310 5 Singlet-A 4.4287 279.96 0.0108 0.000 84 90 0.32793 85 90 0.39257 86 90 0.42740 87 90 0.20502 6 Singlet-A 4.7331 261.95 0.0219 0.000 84 90 0.48682 85 90 -0.48621 7 Singlet-A 5.1266 241.85 0.0322 0.000 86 91 0.18555 86 92 -0.10930 89 91 0.57762 89 92 0.28893 8 Singlet-A 5.1897 238.90 0.0093 0.000 86 91 0.23135 89 91 -0.35580 89 92 0.53183 9 Singlet-A 5.5505 223.37 0.0106 0.000 78 90 -0.11242 80 90 0.22333 83 90 0.30790 84 91 0.22439 84 93 -0.16882 85 91 0.25615 85 93 -0.10372 86 91 -0.16855 87 91 -0.24668 89 93 0.23480 10 Singlet-A 5.6142 220.84 0.0264 0.000 83 90 -0.39547 88 91 0.18919 89 93 0.50892 PT34158S 2024-09-21T07:45:02.000 -88.81919 -77.21920 -19.19114 -19.16729 -19.16510 -19.10835 -14.42174 -14.37435 -10.29948 -10.29947 -10.23435 -10.22916 -10.22879 -10.21677 -10.21007 -10.18614 -10.18600 -10.18251 -10.18237 -10.18129 -10.16129 -10.15794 -7.90723 -6.69883 -5.87173 -5.86398 -5.86353 -4.86143 -4.86056 -4.85917 -1.12615 -1.08665 -1.06789 -1.04739 -1.02921 -0.89704 -0.85385 -0.83377 -0.79044 -0.76347 -0.76081 -0.75930 -0.73989 -0.69986 -0.68393 -0.65959 -0.63221 -0.62357 -0.62043 -0.60423 -0.56758 -0.55437 -0.53327 -0.52243 -0.50327 -0.49706 -0.49189 -0.48599 -0.48098 -0.46866 -0.45359 -0.44851 -0.44678 -0.44438 -0.44109 -0.43315 -0.42708 -0.42476 -0.41066 -0.39558 -0.38691 -0.38452 -0.37983 -0.37758 -0.37190 -0.36784 -0.35608 -0.35143 -0.34493 -0.33893 -0.33310 -0.32391 -0.31422 -0.28669 -0.27404 -0.26669 -0.26139 -0.25962 -0.24384 -0.08189 -0.02994 -0.02339 -0.01244 -0.00245 0.00996 0.01589 0.01740 0.02104 0.02585 0.02799 0.03209 0.03621 0.03866 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0.51489 0.52278 0.52571 0.53559 0.54064 0.54768 0.55004 0.55684 0.56354 0.56860 0.57499 0.57860 0.58109 0.58681 0.58929 0.59455 0.60070 0.60849 0.61481 0.62198 0.62723 0.63169 0.64100 0.64142 0.64730 0.65326 0.65844 0.67388 0.67893 0.68232 0.68997 0.69274 0.69614 0.70025 0.70262 0.70852 0.71336 0.71521 0.71988 0.72812 0.73563 0.73698 0.73925 0.74755 0.75964 0.76208 0.76571 0.77153 0.77685 0.78068 0.78686 0.79330 0.80486 0.81242 0.81407 0.83074 0.84109 0.84282 0.84653 0.85313 0.85484 0.86671 0.87044 0.87836 0.88711 0.90009 0.91115 0.91461 0.91895 0.92707 0.93094 0.94379 0.94752 0.95213 0.96319 0.96879 0.97862 0.98700 0.99471 1.01197 1.01457 1.02056 1.03097 1.04945 1.05354 1.05690 1.06849 1.07069 1.07543 1.08060 1.09174 1.09655 1.11201 1.12138 1.12405 1.13495 1.14952 1.15031 1.15483 1.16754 1.17213 1.18741 1.19624 1.21409 1.22359 1.23395 1.24143 1.25314 1.26557 1.28079 1.28270 1.29196 1.30897 1.31886 1.32999 1.33598 1.33894 1.35905 1.36151 1.38635 1.42501 1.43242 1.46151 1.46430 1.48993 1.49939 1.50667 1.51258 1.51740 1.52560 1.52726 1.53544 1.54886 1.55201 1.56551 1.56787 1.57251 1.58140 1.58203 1.59051 1.59456 1.60452 1.61157 1.62164 1.62978 1.63585 1.64079 1.64690 1.64791 1.66567 1.67103 1.67890 1.68114 1.69010 1.70110 1.70502 1.71265 1.73887 1.74007 1.75386 1.76001 1.76281 1.76985 1.78529 1.79289 1.79306 1.79948 1.80579 1.81575 1.82351 1.83489 1.84521 1.85067 1.85722 1.87391 1.87942 1.89012 1.89318 1.90133 1.91183 1.91865 1.92971 1.94545 1.95577 1.96814 1.97370 1.98524 1.99297 1.99864 2.00419 2.01557 2.02542 2.03191 2.03511 2.05073 2.05868 2.06389 2.08397 2.09519 2.10399 2.11635 2.12029 2.13921 2.14946 2.16779 2.18613 2.20548 2.24134 2.27997 2.28491 2.30232 2.30365 2.32827 2.33154 2.34866 2.35774 2.40505 2.40850 2.42609 2.43468 2.45907 2.46782 2.49006 2.49571 2.50008 2.50589 2.52963 2.54969 2.56816 2.58093 2.58603 2.60526 2.60904 2.61502 2.63475 2.63696 2.64394 2.65129 2.66502 2.66960 2.68469 2.70223 2.70525 2.71896 2.73041 2.73391 2.73936 2.74747 2.75531 2.75886 2.76533 2.77425 2.78716 2.79358 2.80399 2.80869 2.81540 2.83185 2.83644 2.84126 2.84788 2.85604 2.86696 2.87109 2.87544 2.89482 2.90382 2.91065 2.91826 2.93615 2.93632 2.94712 2.95318 2.96179 2.96843 2.99340 3.00464 3.01595 3.03546 3.06128 3.08249 3.09620 3.11442 3.12826 3.12908 3.16207 3.17903 3.21900 3.27304 3.29480 3.32052 3.32980 3.33379 3.36195 3.37355 3.41527 3.43559 3.45912 3.49133 3.50819 3.52232 3.55813 3.58266 3.60194 3.66085 3.80683 3.81494 3.82259 3.83288 3.83431 3.84661 3.85288 3.87496 3.88505 3.92894 3.97342 3.99056 4.00201 4.04261 4.05325 4.09594 4.12910 4.15242 4.16229 4.22149 4.22927 4.25364 4.37435 4.63863 4.84562 5.00700 5.01778 5.04128 5.08549 5.09345 5.09809 5.14290 5.20253 5.22808 5.41482 5.47190 5.50089 5.67926 5.83888 7.24912 7.99510 13.96419 14.00537 14.03797 17.36955 17.41291 17.49968 23.63787 23.75583 23.85457 23.86737 23.88418 23.93783 23.95986 23.97244 23.97927 23.99568 24.07559 24.09570 24.18217 24.19392 35.53596 35.62484 49.89700 49.90791 49.93879 50.03770 163.37096 189.19605 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 S P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.242914 0.087064 0.004769 -0.094140 -0.001377 -0.460922 0.358723 0.034835 -0.528483 0.241139 0.068537 -0.698111 0.094482 -0.054920 0.183584 -0.152122 -0.237405 -0.318621 -0.286184 -0.130140 -0.449624 -0.540443 0.201599 0.198940 0.185367 0.177329 0.206770 0.194826 0.201681 0.198833 0.171501 0.171671 0.169179 0.178572 0.167012 0.173656 0.170463 0.173532 0.181343 -0.00000 4.0681 -3.3866 -2.9235 6.0469 -148.9214 -124.1493 -148.2001 13.4082 0.5748 -2.8433 -8.4978 16.2743 -7.7765 13.4082 0.5748 -2.8433 258.6401 33.5309 -19.5167 7.6881 -123.2600 -48.1476 -17.9618 -4.7696 -9.5662 10.4625 -6732.1787 -2333.0718 -935.7042 346.7275 78.2628 91.2124 -60.4195 -36.3697 -9.9079 -1664.3433 -1348.7134 -604.9719 14.2330 -20.4189 7.7514 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Pyridaphenthion CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1694.0934018 RMSD=5.452e-09 PG=C01 [X(C14H17N2O4P1S1)] 0 1.2567885679 -1.5890576232 2.323404944 0 2.0387036667 -0.3462147064 1.0495397096 0 1.4986118551 1.2140579494 1.1535656957 0 1.9423099113 -0.7262859398 -0.4977788632 0 3.5729950409 0.0546428213 1.2324245823 0 -3.5162979647 2.6501822907 -0.117444866 0 -1.7771870175 1.1457015231 -0.150027428 0 -0.5260156857 0.7576755805 0.1892528663 0 -2.5034274175 0.1525632802 -0.9028091343 0 0.2193114741 1.5932718276 0.8290770891 0 -2.3414402251 2.3767473321 0.1764805254 0 -0.188800971 2.9028248055 1.2075474651 0 -1.4484525569 3.2746969736 0.8816123169 0 -2.6351882985 -1.1292183801 -0.3754852288 0 -2.9918798376 0.467699344 -2.1682388868 0 0.9882215622 -1.692940488 -1.0682343087 0 4.613164514 -0.9288414621 1.5758511103 0 -3.2636814307 -2.1147483017 -1.1338866187 0 -3.6249212733 -0.5225296362 -2.9158215991 0 -3.7591351825 -1.8135703895 -2.4026151304 0 0.5707961483 -1.1915713742 -2.4290036586 0 4.9235591862 -1.8596993878 0.4234645339 0 0.4984287532 3.5504544181 1.7363810657 0 -1.8449630727 4.2477050779 1.1403211849 0 -2.2394598507 -1.3518730954 0.607455455 0 -2.8654365691 1.4672233615 -2.5638684157 0 1.51394908 -2.6473876242 -1.121346724 0 0.1364933334 -1.7864808625 -0.3981015294 0 5.4681836968 -0.3058582811 1.8323171191 0 4.2886141687 -1.4700157401 2.4667003835 0 -3.3646134734 -3.1158842155 -0.731576576 0 -4.002002343 -0.2866936102 -3.9040120824 0 -4.2463038409 -2.5824591558 -2.9910248482 0 0.07791462 -0.221529469 -2.348360253 0 1.430460425 -1.103559643 -3.097611555 0 -0.137727775 -1.9016342428 -2.8651024334 0 5.1820822777 -1.2941045063 -0.4744604585 0 5.7797758499 -2.4812804588 0.7002185556 0 4.0835598344 -2.5204648511 0.1969740906 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H17N2O4PS)] 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2568,-1.5891,2.3234;2.0387,-.3462,1.0495;1.4986,1.2141,1.1536;1.9423,-.7263,-.4978;3.573,.0546,1.2324;-3.5163,2.6502,-.1174;-1.7772,1.1457,-.15;-.526,.7577,.1893;-2.5034,.1526,-.9028;.2193,1.5933,.8291;-2.3414,2.3767,.1765;-.1888,2.9028,1.2075;-1.4485,3.2747,.8816;-2.6352,-1.1292,-.3755;-2.9919,.4677,-2.1682;.9882,-1.6929,-1.0682;4.6132,-.9288,1.5759;-3.2637,-2.1147,-1.1339;-3.6249,-.5225,-2.9158;-3.7591,-1.8136,-2.4026;.5708,-1.1916,-2.429;4.9236,-1.8597,.4235;.4984,3.5505,1.7364;-1.845,4.2477,1.1403;-2.2395,-1.3519,.6075;-2.8654,1.4672,-2.5639;1.5139,-2.6474,-1.1213;.1365,-1.7865,-.3981;5.4682,-.3059,1.8323;4.2886,-1.47,2.4667;-3.3646,-3.1159,-.7316;-4.002,-.2867,-3.904;-4.2463,-2.5825,-2.991;.0779,-.2215,-2.3484;1.4305,-1.1036,-3.0976;-.1377,-1.9016,-2.8651;5.1821,-1.2941,-.4745;5.7798,-2.4813,.7002;4.0836,-2.5205,.197; 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 Pyridaphenthion CONF3 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 32 31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 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 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 0 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1491 1159 89 89 2224.3891389200 39 39 39 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 -0.0457469489 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.943909 0.000000 3.047041 1.654379 0.000000 3.028761 1.596227 2.586260 0.000000 3.042499 1.596303 2.377715 2.502516 0.000000 6.834563 6.418589 5.369101 6.429743 7.669227 0.000000 4.775121 4.269168 3.526313 4.178508 5.632587 2.299789 0.000000 3.638702 2.921721 2.288515 2.960876 4.287698 3.552103 1.353183 0.000000 5.251754 4.969044 4.622961 4.549836 6.441407 2.807277 1.442369 2.338572 0.000000 3.665596 2.668408 1.373210 3.179563 3.711773 3.995966 2.268253 1.289616 3.533890 0.000000 5.769241 5.230910 4.129472 5.332350 6.441097 1.241551 1.393005 2.432555 2.477519 2.756296 0.000000 4.848904 3.942461 2.387930 4.540949 4.718460 3.590497 2.730103 2.398396 4.168338 1.422928 2.444118 0.000000 5.749192 5.029857 3.606297 5.422901 5.975513 2.379941 2.388508 2.768691 3.747646 2.368837 1.449466 1.353235 0.000000 4.758460 4.948642 4.991718 4.596825 6.521383 3.889320 2.441774 2.885811 1.392263 4.124451 3.561285 4.974754 4.731079 0.000000 6.515850 6.026884 5.635242 5.344368 7.404911 3.040395 2.451192 3.423790 1.392555 4.534597 3.092773 5.018269 4.423008 2.427208 0.000000 3.403841 2.720689 3.694257 1.473134 3.876614 6.329093 4.067982 3.143200 3.952830 3.871719 5.403547 5.261713 5.866575 3.731861 4.660427 0.000000 3.501426 2.691525 3.804048 3.387393 1.472119 9.042390 6.936784 5.583741 7.613086 5.121003 7.826345 6.154363 7.409110 7.509093 8.590997 4.551400 0.000000 5.715231 6.000862 6.244424 5.425385 7.552869 4.878681 3.715936 4.182862 2.402516 5.452878 4.768765 6.333502 6.033524 1.393358 2.795138 4.273279 8.413903 0.000000 7.240032 6.916056 6.769508 6.073097 8.327729 4.231880 3.721120 4.569861 2.401191 5.768796 4.428935 6.367272 5.794519 2.793018 1.392902 5.105343 9.391819 2.416805 0.000000 6.895300 6.905465 7.032557 6.108770 8.394276 5.020564 4.214209 4.876694 2.773428 6.154547 5.120582 6.930003 6.481965 2.416785 2.418223 4.932800 9.311624 1.394939 1.395772 0.000000 4.818088 3.869062 4.413921 2.413953 4.896152 6.066854 4.021144 3.443520 3.686030 4.300463 5.291745 5.528614 5.914820 3.807777 3.938761 1.509075 5.696370 4.151241 4.276523 4.374458 0.000000 4.138626 3.317378 4.659538 3.319814 2.478537 9.584509 7.366229 6.050072 7.808222 5.849571 8.413602 7.030836 8.196003 7.635875 8.647999 4.211871 1.513551 8.337943 9.274447 9.131157 5.246858 0.000000 5.228221 4.245966 2.607449 5.036544 4.682695 4.512781 3.810486 3.353014 5.246154 2.175240 3.446119 1.082300 2.144066 6.014888 6.077145 5.966486 6.084481 7.381492 7.431972 8.001931 6.312090 7.111631 0.000000 6.714786 6.016245 4.514719 6.462770 6.851607 2.631998 3.360360 3.850254 4.623650 3.376998 2.162397 2.134501 1.082079 5.642112 5.152711 6.942328 8.288168 6.904028 6.509661 7.277054 6.939863 9.144789 2.516532 0.000000 3.901858 4.416953 4.566773 4.370366 6.012779 4.262891 2.650539 2.749724 2.148001 3.842987 3.754830 4.761068 4.701702 1.082750 3.403154 3.652696 6.933629 2.159463 3.875667 3.403396 4.140449 7.183355 5.727418 5.638692 0.000000 7.086539 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7.485886 6.943120 4.054519 4.315088 4.166506 1.770953 1.774880 0.000000 4.829387 3.619655 4.744397 3.289238 2.705871 9.557546 7.381689 6.101860 7.832202 5.887720 8.396563 7.020666 8.165591 7.819636 8.531500 4.254422 2.158903 8.511124 9.171635 9.161495 5.009462 1.092246 7.091839 9.093874 7.500211 8.760886 3.962958 5.070131 2.525808 3.078905 8.742482 9.855157 9.843141 5.542061 4.581691 5.863842 0.000000 4.887557 4.321591 5.673572 4.386496 3.403532 10.649764 8.425296 7.107386 8.838455 6.894733 9.477810 8.054184 9.241832 8.590508 9.688471 5.167968 2.130207 9.234847 10.264540 10.053071 6.211992 1.093647 8.083816 10.178879 8.098908 10.049112 4.641440 5.791001 2.472084 2.523228 9.277533 11.031697 10.684465 6.849199 5.936175 6.932846 1.773836 0.000000 3.657850 3.104137 4.641517 2.878665 2.822058 9.197407 6.921672 5.656364 7.193261 5.679331 8.078597 6.977564 8.040882 6.885118 8.036492 3.444803 2.171416 7.477817 8.549966 8.292492 4.582709 1.092478 7.216578 9.046845 6.443189 8.474223 2.890844 4.058594 3.081560 2.509412 7.529410 9.337245 8.919294 5.273426 4.461037 5.251527 1.778071 1.769729 0.000000 C14H17N2O4PS 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 0 323.1995609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;8;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0P0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2102,-.2381,2.0524;2.2647,.2061,.1607;1.5251,1.6251,-.2592;1.7056,-.8831,-.8635;3.6688,.6196,-.4761;-3.7892,2.3347,.0277;-1.9311,.9796,.0107;-.5922,.7875,-.0296;-2.684,-.243,.1477;.167,1.8172,-.1921;-2.5568,2.2215,-.0714;-.3108,3.1504,-.3297;-1.65,3.3351,-.2681;-2.3929,-1.0984,1.207;-3.63,-.5818,-.8164;.8017,-1.9894,-.504;4.9213,-.0855,-.1581;-3.0591,-2.3188,1.2978;-4.2958,-1.8009,-.713;-4.0102,-2.6712,.3402;-.1454,-2.214,-1.6572;4.9724,-1.4673,-.7738;.3899,3.9628,-.4722;-2.0988,4.3161,-.3518;-1.6469,-.8162,1.9393;-3.8298,.0924,-1.6392;1.4376,-2.8555,-.315;.2677,-1.7278,.4068;5.6862,.5689,-.5724;5.0292,-.1141,.9279;-2.8332,-2.9916,2.1167;-5.0288,-2.0745,-1.4628;-4.5259,-3.6218,.4125;-.7442,-1.3213,-1.8441;.3976,-2.4798,-2.5673;-.8223,-3.0348,-1.4037;4.797,-1.4198,-1.8508;5.9678,-1.8869,-.6028;4.2385,-2.1401,-.3241; 0.4049797 0.1715198 0.1392528 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= 1027 RedAO= T EigKep= 1.18D-06 NBF= 1027 NBsUse= 1025 1.00D-06 EigRej= 9.01D-07 NBFU= 1025 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= 1141 1141 1141 1141 1141 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1694.09819806782 -1694.19508694457 -0.096888876743 -1694.19298772332 0.002099221251 -1694.19724176266 -0.004254039348 -1694.19727724658 -0.000035483915 -1694.19728535096 -0.000008104378 -1694.19728744281 -0.000002091857 -1694.19728754574 -0.000000102926 -1694.19728756764 -0.000000021899 -1694.19728756828 -0.000000000638 -1694.19728756797 0.000000000310 -1694.19728756833 -0.000000000360 -1694.19728757 12 1.688706161318e+03 -8.435924926121e+03 2.828664298699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412871216 LenY= 1411526776 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. PT34496.100S 2024-09-21T09:42:24.000 -88.81530 -77.20295 -19.18814 -19.16469 -19.16253 -19.10648 -14.41935 -14.37146 -10.29566 -10.29533 -10.23150 -10.22665 -10.22661 -10.21428 -10.20767 -10.18441 -10.18422 -10.18094 -10.18084 -10.17972 -10.15950 -10.15631 -7.90282 -6.67877 -5.86633 -5.86018 -5.85979 -4.84187 -4.84089 -4.83935 -1.11838 -1.08111 -1.06168 -1.04092 -1.02466 -0.89349 -0.85090 -0.83049 -0.78508 -0.76118 -0.75902 -0.75688 -0.73311 -0.69532 -0.68040 -0.65581 -0.62947 -0.62134 -0.61808 -0.60008 -0.56521 -0.55058 -0.53022 -0.51894 -0.50125 -0.49478 -0.49017 -0.48351 -0.47868 -0.46644 -0.45129 -0.44648 -0.44525 -0.44229 -0.43869 -0.43150 -0.42532 -0.42247 -0.40836 -0.39444 -0.38608 -0.38300 -0.37836 -0.37671 -0.37049 -0.36636 -0.35455 -0.34918 -0.34344 -0.33677 -0.33146 -0.32260 -0.31290 -0.28524 -0.27292 -0.26624 -0.25969 -0.25816 -0.24244 -0.08086 -0.02941 -0.02338 -0.01137 -0.00200 0.00954 0.01473 0.01689 0.02140 0.02553 0.02687 0.03088 0.03566 0.03798 0.04120 0.04461 0.04767 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2.84766 2.85774 2.86343 2.86561 2.87545 2.88412 2.88849 2.89992 2.90728 2.91143 2.91575 2.92356 2.93380 2.94321 2.94591 2.95525 2.96140 2.96954 2.97484 2.97891 2.98490 2.99716 3.00042 3.00635 3.02001 3.03137 3.03936 3.05001 3.05466 3.06114 3.07932 3.09241 3.10231 3.11445 3.12063 3.12640 3.14142 3.14996 3.16126 3.17390 3.18012 3.18981 3.20803 3.21765 3.22054 3.23106 3.23511 3.24058 3.24335 3.24935 3.25899 3.26373 3.26703 3.27529 3.28183 3.29309 3.29569 3.30097 3.30858 3.31416 3.33336 3.33603 3.34000 3.35163 3.36084 3.36709 3.37469 3.38367 3.39774 3.40291 3.41125 3.41339 3.42087 3.42845 3.43789 3.44874 3.46718 3.47260 3.49255 3.51583 3.52464 3.53860 3.54510 3.55808 3.56344 3.57371 3.57831 3.58214 3.58989 3.59240 3.60825 3.60966 3.62595 3.63449 3.64845 3.65474 3.65700 3.66070 3.66763 3.68082 3.69097 3.69245 3.69984 3.72282 3.73106 3.74446 3.75773 3.77060 3.77690 3.78482 3.79899 3.80621 3.80857 3.82384 3.83066 3.84281 3.85121 3.87112 3.87827 3.88420 3.88836 3.90113 3.91753 3.94108 3.95066 3.95796 3.99386 3.99617 4.05313 4.05857 4.07150 4.08395 4.10125 4.11493 4.11909 4.12956 4.14090 4.15605 4.16808 4.17668 4.18612 4.19559 4.20911 4.21354 4.22675 4.22951 4.23783 4.24214 4.26920 4.28107 4.29213 4.29891 4.31163 4.31869 4.32304 4.32936 4.33165 4.33773 4.34377 4.34822 4.35449 4.35887 4.36606 4.37817 4.38014 4.39172 4.39521 4.40344 4.41829 4.42722 4.43196 4.44135 4.44973 4.45410 4.47363 4.47508 4.48331 4.48981 4.50518 4.51863 4.52563 4.53949 4.55601 4.56157 4.57241 4.57987 4.59148 4.59555 4.60863 4.61560 4.62786 4.63813 4.64200 4.66849 4.67210 4.68558 4.69087 4.69793 4.70773 4.72226 4.73716 4.74180 4.75780 4.77508 4.77665 4.79842 4.81368 4.82778 4.83518 4.85125 4.86423 4.87315 4.89681 4.92235 4.95277 4.98678 5.03312 5.05386 5.09810 5.10633 5.11388 5.13791 5.14149 5.15026 5.18800 5.20835 5.21184 5.22179 5.24966 5.27034 5.29786 5.30046 5.32713 5.34329 5.35937 5.37169 5.38599 5.39441 5.40040 5.43716 5.44726 5.47156 5.49180 5.51328 5.52321 5.54076 5.55465 5.56974 5.57593 5.59465 5.60205 5.63059 5.65649 5.66835 5.68482 5.70006 5.71955 5.75683 5.77018 5.80055 5.81024 5.82311 5.84315 5.84963 5.85437 5.87778 5.89058 5.92545 5.93431 5.95043 5.95827 5.96108 5.98766 6.01387 6.06459 6.10716 6.16998 6.25927 6.26138 6.31869 6.33011 6.35526 6.37706 6.52753 6.65326 6.71510 6.82743 6.89772 7.07412 7.08103 7.10060 7.11206 7.14239 7.16276 7.16411 7.18446 7.20133 7.21327 7.21785 7.23571 7.25242 7.29772 7.30897 7.33186 7.33966 7.35838 7.37210 7.38335 7.40035 7.40363 7.41012 7.44556 7.45162 7.46114 7.46561 7.47026 7.47519 7.48938 7.53525 7.56015 7.60643 7.61773 7.64791 7.65445 7.71485 7.71505 7.72360 7.77153 7.86266 7.88272 7.88781 7.90222 7.90849 7.93015 7.96075 7.96992 7.97457 7.98292 7.98744 7.99026 8.03844 8.10469 8.18902 8.19704 8.20428 8.23304 8.23779 8.27374 8.28224 8.28789 8.29625 8.31297 8.38244 8.40683 8.42799 8.45914 8.46970 8.50480 8.59044 8.73004 9.38477 10.22021 10.49261 10.53607 10.57134 10.83575 10.85517 10.97602 11.11269 11.50024 12.01091 14.22083 14.30786 14.32252 14.38385 14.39459 14.40441 14.41907 14.42519 14.43903 14.45430 14.47291 14.51061 14.51907 14.58896 14.65605 14.70941 14.79432 14.82282 14.82502 14.88802 14.91404 15.06057 15.09648 17.51246 17.57320 17.79323 23.99149 24.22690 24.25751 24.44863 24.50137 24.53286 24.96791 24.98194 25.13737 25.22117 25.39437 25.40897 25.69979 25.81090 36.10913 36.32562 50.17808 50.19755 50.23316 50.43245 164.37305 189.38957 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 S P O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.759850 1.340717 -0.597042 -0.521904 -0.606824 -0.907003 -0.605959 -0.389210 0.764894 1.056873 0.760704 -0.497893 0.088646 -0.225323 -0.134852 0.125768 0.089199 -0.337567 -0.256958 -0.276286 -0.573875 -0.467391 0.181613 0.170190 0.182737 0.157414 0.170513 0.212930 0.171357 0.190796 0.159408 0.159323 0.157374 0.188761 0.157779 0.161515 0.165113 0.165823 0.178490 -0.00000 4.1896 -3.1660 -3.1526 6.1250 -148.4904 -123.7631 -147.5257 13.9216 -0.1872 -2.8687 -8.5640 16.1633 -7.5993 13.9216 -0.1872 -2.8687 256.7800 35.1162 -20.4251 10.0912 -119.2264 -48.9672 -16.6666 -4.1731 -9.9239 9.9407 -6732.3715 -2336.6790 -937.1182 351.3668 68.9419 92.6462 -59.5389 -38.6824 -9.4648 -1661.5900 -1344.4867 -603.8389 12.7312 -21.0134 7.6115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Pyridaphenthion CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1694.1972876 RMSD=3.842e-09 Dipole=2.0222538,-0.8117206,-1.0288426 Quadrupole=-6.4949263,6.1869644,0.3079619,8.9500621,4.5987441,8.865815 PG=C01 [X(C14H17N2O4P1S1)] 0 1.2567885679 -1.5890576232 2.323404944 0 2.0387036667 -0.3462147064 1.0495397096 0 1.4986118551 1.2140579494 1.1535656957 0 1.9423099113 -0.7262859398 -0.4977788632 0 3.5729950409 0.0546428213 1.2324245823 0 -3.5162979647 2.6501822907 -0.117444866 0 -1.7771870175 1.1457015231 -0.150027428 0 -0.5260156857 0.7576755805 0.1892528663 0 -2.5034274175 0.1525632802 -0.9028091343 0 0.2193114741 1.5932718276 0.8290770891 0 -2.3414402251 2.3767473321 0.1764805254 0 -0.188800971 2.9028248055 1.2075474651 0 -1.4484525569 3.2746969736 0.8816123169 0 -2.6351882985 -1.1292183801 -0.3754852288 0 -2.9918798376 0.467699344 -2.1682388868 0 0.9882215622 -1.692940488 -1.0682343087 0 4.613164514 -0.9288414621 1.5758511103 0 -3.2636814307 -2.1147483017 -1.1338866187 0 -3.6249212733 -0.5225296362 -2.9158215991 0 -3.7591351825 -1.8135703895 -2.4026151304 0 0.5707961483 -1.1915713742 -2.4290036586 0 4.9235591862 -1.8596993878 0.4234645339 0 0.4984287532 3.5504544181 1.7363810657 0 -1.8449630727 4.2477050779 1.1403211849 0 -2.2394598507 -1.3518730954 0.607455455 0 -2.8654365691 1.4672233615 -2.5638684157 0 1.51394908 -2.6473876242 -1.121346724 0 0.1364933334 -1.7864808625 -0.3981015294 0 5.4681836968 -0.3058582811 1.8323171191 0 4.2886141687 -1.4700157401 2.4667003835 0 -3.3646134734 -3.1158842155 -0.731576576 0 -4.002002343 -0.2866936102 -3.9040120824 0 -4.2463038409 -2.5824591558 -2.9910248482 0 0.07791462 -0.221529469 -2.348360253 0 1.430460425 -1.103559643 -3.097611555 0 -0.137727775 -1.9016342428 -2.8651024334 0 5.1820822777 -1.2941045063 -0.4744604585 0 5.7797758499 -2.4812804588 0.7002185556 0 4.0835598344 -2.5204648511 0.1969740906