Gaussian 16 GINC-HAMILTON05 ALCAMI Optimization Azinphos-ethyl CONF358 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 90 90 582 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C12H16N3O3PS2)] C1[X(C12H16N3O3PS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 329.2504609999998 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4435,.6918,-2.0909;3.7363,-.9714,-.4581;2.0902,-.0021,-.2443;.876,-.809,.4245;2.0952,1.3231,.6412;-1.6568,-.1404,-2.4955;-.9526,1.2346,-.8394;-.9667,1.7091,.4212;-1.7274,1.2227,1.277;.063,1.824,-1.6713;-2.5915,-.3835,-.3234;-1.7318,.2021,-1.3299;-2.5501,.1584,.961;-3.4114,-1.4772,-.6001;-3.344,-.3799,1.9753;.5602,-2.1656,.0485;2.3483,1.267,2.0674;-4.184,-2.0111,.4091;-4.152,-1.4599,1.6947;-.2149,-2.8075,1.168;2.3893,2.6781,2.5866;-.3501,2.1258,-2.6325;.4431,2.7056,-1.1651;-3.4358,-1.9021,-1.5942;-3.3074,.0511,2.9667;-.0202,-2.1463,-.8766;1.4834,-2.7157,-.1457;1.5546,.6957,2.5509;3.2973,.7551,2.2413;-4.8214,-2.8608,.2073;-4.7668,-1.8873,2.4751;.3759,-2.8585,2.0826;-1.1435,-2.2777,1.3815;-.4732,-3.8262,.879;2.5718,2.6531,3.6608;3.1899,3.2549,2.1244;1.4426,3.192,2.4198; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489051/Gau-3071249.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489051/" 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 Azinphos-ethyl CONF358 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 32 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 3 10 3 4 5 16 17 12 8 10 12 9 13 22 23 12 13 14 15 18 24 19 25 20 26 27 21 28 29 19 30 31 32 33 34 35 36 37 2.076 1.8341 1.9222 1.604 1.5938 1.4427 1.4495 1.2171 1.3469 1.4391 1.3834 1.244 1.3818 1.0889 1.0854 1.4474 1.3947 1.3946 1.3961 1.3785 1.0814 1.3776 1.0817 1.5053 1.0922 1.0921 1.5042 1.0909 1.0922 1.3991 1.0812 1.0815 1.09 1.0902 1.0901 1.0899 1.0897 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 1 1 1 2 2 4 3 3 8 8 10 7 8 1 1 1 7 7 22 12 12 13 6 6 7 9 9 11 11 11 18 13 13 19 4 4 4 20 20 26 5 5 5 21 21 28 14 14 19 15 15 18 16 16 16 32 32 33 17 17 17 35 35 36 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 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 20 20 20 21 21 21 21 21 21 10 2 4 5 4 5 5 16 17 10 12 12 9 13 7 22 23 22 23 23 13 14 14 7 11 11 11 15 15 18 24 24 19 25 25 20 26 27 26 27 27 21 28 29 28 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 103.73 109.6572 107.6511 102.5466 116.1686 118.5797 100.892 122.0082 120.9975 113.8387 126.0756 119.8784 120.8325 120.5176 114.242 104.7563 110.1496 110.8675 108.0763 108.6248 117.746 121.9049 120.3238 120.9879 126.0639 112.9475 121.8434 117.9976 120.1566 119.2075 120.2473 120.5448 119.199 119.5383 121.2603 108.6506 108.6946 109.5695 111.3372 110.6503 107.906 107.9444 109.2318 109.0572 110.9797 111.1614 108.4319 120.4824 119.8767 119.6408 120.6245 119.7478 119.6277 111.4047 112.1461 108.8648 108.6705 107.8899 107.7094 108.8635 111.7293 111.4594 107.8833 107.8848 108.8823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 10 12 8 8 8 12 12 12 8 8 10 10 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 11 11 11 11 24 24 13 13 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 14 14 30 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 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 3 3 3 10 10 10 4 4 4 5 5 5 16 16 16 17 17 17 8 8 10 10 10 10 10 10 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 2 4 5 7 22 23 16 16 16 17 17 17 20 26 27 21 28 29 9 9 1 22 23 1 22 23 6 11 6 11 13 11 15 6 7 6 7 9 15 9 15 18 24 18 24 19 25 19 25 19 30 19 30 18 31 18 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 31 15 31 -170.2094 62.5541 -43.346 -53.3456 -174.8516 68.5047 79.5575 -43.7879 -173.3822 173.072 -66.0191 62.0233 157.9839 -80.7093 36.9858 175.7217 -63.5101 54.8358 -174.8197 -0.0973 109.1463 -132.7798 -13.8356 -65.9352 52.1387 171.083 178.9356 -1.3518 -6.6326 173.08 1.7634 -1.8965 177.5364 -179.1837 1.121 2.6432 -177.052 0.3432 -179.0777 178.5464 -0.8745 178.4376 -1.3157 0.3107 -179.4426 -178.6071 0.8413 0.8357 -179.7158 0.2802 -179.8233 -179.9673 -0.0708 -0.2476 179.678 -179.6862 0.2394 -62.3004 59.7569 178.8432 178.028 -59.9147 59.1716 58.0303 -179.9124 -60.8261 179.5939 -61.361 60.7115 59.9243 178.9694 -58.9581 -60.8427 58.2024 -179.7251 -0.3136 179.7608 179.7897 -0.136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 603 A 582 A 926 603 2346.7622844549 37 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= 582 RedAO= T EigKep= 1.02D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.26D-07 NBFU= 581 Berny optimization. local minimum Step number 23 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00555 0.00696 0.00725 0.00915 0.01054 0.01560 0.01821 0.01892 0.02021 0.02170 0.02191 0.02222 0.02247 0.02278 0.02284 0.02303 0.02430 0.02591 0.03263 0.04532 0.05010 0.05345 0.05581 0.05744 0.05790 0.05925 0.05980 0.05999 0.06173 0.07305 0.08118 0.11132 0.11298 0.11951 0.13137 0.13497 0.13597 0.13690 0.15000 0.15719 0.15917 0.15939 0.15998 0.16000 0.16001 0.16008 0.16010 0.16028 0.16070 0.16403 0.19957 0.21257 0.22000 0.22168 0.22497 0.22644 0.23130 0.24429 0.24600 0.24896 0.25030 0.25063 0.25204 0.25808 0.26641 0.27886 0.29755 0.31971 0.32013 0.34041 0.34560 0.34620 0.34717 0.34809 0.34813 0.34833 0.34846 0.34887 0.34918 0.35069 0.35237 0.35582 0.35801 0.35823 0.35834 0.35895 0.37688 0.38992 0.40613 0.41174 0.43105 0.43689 0.45059 0.46386 0.46757 0.48367 0.48970 0.49684 0.51374 0.52423 0.54362 0.83114 0.97611 1.45617 -2.10433893e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.99463 3.51847 3.69314 3.04883 3.02748 2.77097 2.78260 2.32265 2.59561 2.73928 2.63915 2.37965 2.63071 2.05736 2.05069 2.74469 2.65747 2.64632 2.65127 2.61749 2.04553 2.61494 2.04656 2.85315 2.06362 2.06327 2.85125 2.06130 2.06380 2.65658 2.04708 2.04731 2.06457 2.06143 2.06618 2.06619 2.06446 2.06421 1.79850 1.94063 1.88145 1.77714 2.01840 2.06569 1.75486 2.14716 2.13217 1.98304 2.19677 2.10194 2.09930 2.10653 2.00837 1.81163 1.90997 1.92391 1.87979 1.92995 2.06050 2.12610 2.09635 2.10755 2.20163 1.97397 2.12780 2.05860 2.09667 2.08360 2.08454 2.11502 2.08175 2.08018 2.12119 1.88012 1.87990 1.89667 1.95386 1.94544 1.90574 1.86701 1.88450 1.88782 1.95571 1.95471 1.91106 2.10307 2.09191 2.08821 2.10486 2.09044 2.08788 1.93252 1.94203 1.90043 1.90292 1.89411 1.89077 1.90323 1.93516 1.93269 1.89366 1.89422 1.90402 -2.97996 1.07384 -0.76370 -0.97239 -3.07609 1.14651 1.31483 -0.86889 -3.11517 2.93572 -1.21498 1.00024 2.82208 -1.35051 0.71201 3.12363 -1.05156 1.01500 -3.06822 0.01567 1.89715 -2.34504 -0.23806 -1.19022 0.85077 2.95776 3.09931 -0.05177 -0.10360 3.02850 0.02959 -0.03390 3.09120 -3.10788 0.04380 0.05741 -3.07409 -0.00588 -3.13062 3.11244 -0.01231 3.12052 -0.01482 0.00311 -3.13223 -3.11283 0.01641 0.01257 -3.14137 0.00570 -3.13538 3.14092 -0.00016 -0.00381 3.13390 -3.13275 0.00496 -1.07726 1.04202 3.12481 -3.14086 -1.02159 1.06120 1.00196 3.12123 -1.07916 3.14018 -1.05907 1.05706 1.07811 -3.12113 -1.00500 -1.07746 1.00648 3.12261 -0.00540 3.14007 3.13569 -0.00203 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 -0.00009 0.00002 0.00002 0.00000 0.00005 0.00006 0.00004 0.00001 0.00001 0.00002 -0.00013 -0.00014 -0.00013 -0.00002 -0.00002 -0.00002 -0.00006 -0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00000 0.00004 0.00002 0.00007 0.00005 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00000 0.00000 -0.00000 0.00000 3.99462 3.51846 3.69314 3.04882 3.02749 2.77097 2.78260 2.32265 2.59561 2.73928 2.63915 2.37965 2.63071 2.05736 2.05069 2.74468 2.65747 2.64632 2.65126 2.61748 2.04553 2.61494 2.04655 2.85315 2.06362 2.06327 2.85125 2.06130 2.06380 2.65657 2.04708 2.04731 2.06457 2.06143 2.06618 2.06619 2.06446 2.06420 1.79848 1.94063 1.88145 1.77713 2.01841 2.06571 1.75485 2.14716 2.13217 1.98303 2.19678 2.10195 2.09930 2.10653 2.00835 1.81164 1.90998 1.92391 1.87978 1.92995 2.06050 2.12610 2.09634 2.10754 2.20163 1.97397 2.12780 2.05859 2.09667 2.08360 2.08454 2.11502 2.08175 2.08018 2.12119 1.88012 1.87989 1.89666 1.95386 1.94544 1.90575 1.86701 1.88449 1.88782 1.95572 1.95472 1.91107 2.10306 2.09191 2.08821 2.10486 2.09044 2.08788 1.93251 1.94203 1.90043 1.90292 1.89411 1.89077 1.90324 1.93515 1.93268 1.89366 1.89422 1.90402 -2.98006 1.07375 -0.76379 -0.97237 -3.07607 1.14651 1.31489 -0.86883 -3.11512 2.93572 -1.21497 1.00026 2.82195 -1.35065 0.71188 3.12361 -1.05158 1.01498 -3.06828 0.01564 1.89717 -2.34502 -0.23803 -1.19023 0.85077 2.95776 3.09934 -0.05175 -0.10353 3.02856 0.02960 -0.03389 3.09122 -3.10790 0.04381 0.05738 -3.07410 -0.00590 -3.13066 3.11243 -0.01233 3.12054 -0.01481 0.00311 -3.13223 -3.11283 0.01641 0.01259 -3.14136 0.00570 -3.13538 3.14094 -0.00015 -0.00381 3.13389 -3.13275 0.00496 -1.07727 1.04200 3.12480 -3.14086 -1.02159 1.06121 1.00195 3.12121 -1.07918 3.14015 -1.05910 1.05703 1.07809 -3.12115 -1.00503 -1.07750 1.00644 3.12257 -0.00540 3.14007 3.13568 -0.00203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000416 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.646526e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 3 10 3 4 5 16 17 12 8 10 12 9 13 22 23 12 13 14 15 18 24 19 25 20 26 27 21 28 29 19 30 31 32 33 34 35 36 37 2.1139 1.8619 1.9543 1.6134 1.6021 1.4663 1.4725 1.2291 1.3735 1.4496 1.3966 1.2593 1.3921 1.0887 1.0852 1.4524 1.4063 1.4004 1.403 1.3851 1.0824 1.3838 1.083 1.5098 1.092 1.0918 1.5088 1.0908 1.0921 1.4058 1.0833 1.0834 1.0925 1.0909 1.0934 1.0934 1.0925 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 1 1 1 2 2 4 3 3 8 8 10 7 8 1 1 1 7 7 22 12 12 13 6 6 7 9 9 11 11 11 18 13 13 19 4 4 4 20 20 26 5 5 5 21 21 28 14 14 19 15 15 18 16 16 16 32 32 33 17 17 17 35 35 36 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 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 20 20 20 21 21 21 21 21 21 10 2 4 5 4 5 5 16 17 10 12 12 9 13 7 22 23 22 23 23 13 14 14 7 11 11 11 15 15 18 24 24 19 25 25 20 26 27 26 27 27 21 28 29 28 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 103.0464 111.1902 107.7994 101.8227 115.646 118.3555 100.5458 123.0232 122.1644 113.6198 125.8659 120.4321 120.2811 120.6954 115.071 103.799 109.4334 110.2318 107.7042 110.5778 118.0577 121.8166 120.1118 120.7535 126.1439 113.1001 121.9138 117.9491 120.1304 119.3816 119.4356 121.1818 119.2753 119.1855 121.5354 107.7231 107.7104 108.6709 111.9477 111.4656 109.191 106.9715 107.9737 108.1644 112.0542 111.9969 109.4959 120.4968 119.8578 119.6454 120.5995 119.7735 119.6265 110.7251 111.2703 108.8864 109.0294 108.5243 108.3329 109.0471 110.8766 110.7349 108.4986 108.5306 109.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 10 12 8 8 8 12 12 12 8 8 10 10 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 11 11 11 11 24 24 13 13 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 14 14 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 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 3 3 3 10 10 10 4 4 4 5 5 5 16 16 16 17 17 17 8 8 10 10 10 10 10 10 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 2 4 5 7 22 23 16 16 16 17 17 17 20 26 27 21 28 29 9 9 1 22 23 1 22 23 6 11 6 11 13 11 15 6 7 6 7 9 15 9 15 18 24 18 24 19 25 19 25 19 30 19 30 18 31 18 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 31 15 -170.7392 61.5267 -43.7567 -55.7139 -176.2469 65.6901 75.3344 -49.7837 -178.486 168.2041 -69.6133 57.3098 161.6931 -77.3788 40.7952 178.9709 -60.25 58.1551 -175.7962 0.8978 108.6987 -134.3612 -13.6396 -68.1943 48.7458 169.4674 177.5771 -2.9664 -5.9361 173.5204 1.6955 -1.9425 177.1125 -178.0687 2.5097 3.2893 -176.1323 -0.3367 -179.3715 178.3294 -0.7054 178.7926 -0.8491 0.1779 -179.4637 -178.3521 0.9403 0.7205 -179.9872 0.3265 -179.6441 179.9617 -0.0089 -0.2182 179.5595 -179.4934 0.2843 -61.7224 59.7032 179.0382 -179.958 -58.5325 60.8025 57.408 178.8335 -61.8315 179.9189 -60.6803 60.565 61.7714 -178.8277 -57.5825 -61.734 57.6669 178.9122 -0.3092 179.9128 179.6615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0486139491 PCM SMD-Coulomb. 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0.4008875 0.1845092 0.1790068 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= 597 597 597 597 597 MxSgAt= 37 MxSgA2= 37. 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= 582 RedAO= T EigKep= 1.04D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.73D-07 NBFU= 581 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= 597 597 597 597 597 MxSgAt= 37 MxSgA2= 37. 1 -2.95850662e+00 1.67433292e+00 7.25628368e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003780418 0.000928177 -0.012664634 0.015285329 -0.008926315 -0.000004185 -0.002882582 0.004084768 -0.000756225 -0.001526359 0.004256390 0.006061839 -0.001631383 0.003906604 -0.003018885 0.000716313 -0.004963062 -0.017925906 0.001535763 0.000576192 -0.008294916 0.013223486 0.016505861 0.001871613 -0.008119870 -0.002349148 0.017163794 0.000492892 0.009172841 -0.003710738 0.001065739 -0.001592272 -0.005323430 -0.007471227 -0.002274544 0.009791769 -0.002355051 -0.000611349 0.003584372 -0.000982966 -0.002712533 -0.003989123 -0.001125929 0.000514412 0.005155680 -0.002902446 -0.011236997 -0.003913191 0.002019608 -0.000528189 0.010776196 -0.002999603 -0.003576629 -0.000680319 -0.002797598 -0.001745840 0.003828139 -0.002930467 -0.001178486 0.002793689 -0.000011164 0.003207854 0.001511136 -0.000796725 -0.001845519 -0.000745967 0.000434414 -0.000733964 0.001733904 0.001063068 0.000665862 -0.001114632 0.000487354 0.000754191 0.000716794 -0.000874768 0.001716458 -0.000397616 0.000718531 0.000778868 0.000677284 -0.001600240 -0.000920684 -0.001660292 0.000786646 -0.000254495 -0.001106131 -0.000828954 -0.001239648 -0.000282276 -0.000761798 -0.000630394 0.001024353 0.001805366 0.000841349 0.001176593 -0.000475729 0.001623111 -0.000611735 -0.000392335 -0.002213568 -0.001046503 0.000423120 -0.000336294 0.002534503 0.001451825 0.000250425 -0.001925097 -0.001822677 0.000086564 -0.001229856 0.017925906 0.004842351 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1994.98642556718 -1994.98644888707 -0.000023319892 -1994.98644900032 -0.000000113248 -1994.98644914155 -0.000000141228 -1994.98644914756 -0.000000006009 -1994.98644915046 -0.000000002899 -1994.98644915080 -0.000000000343 -1994.98644915081 -0.000000000011 -1994.98644915060 0.000000000212 -1994.98644915 9 1.989830457097e+03 -9.343231967494e+03 3.039606977173e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838983 LenY= 1414474771 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) PT143975.500S 2024-09-17T17:12:19.000 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 S S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.262637 -0.326019 -0.367868 -0.062279 0.037709 -0.354967 0.187488 0.219912 -0.265157 -0.612902 1.478944 -0.240029 -0.623089 -0.543979 -0.197503 0.023930 -0.175219 -0.194662 -0.173881 -0.653204 -0.512863 0.266565 0.284795 0.176771 0.176876 0.206534 0.196669 0.196002 0.212627 0.178423 0.178954 0.171879 0.175436 0.175744 0.170359 0.165086 0.160280 -0.00000 -88.87227 -88.81805 -77.19914 -19.16486 -19.16442 -19.12408 -14.42209 -14.41962 -14.37799 -10.30999 -10.25749 -10.23709 -10.23186 -10.23081 -10.21350 -10.19844 -10.19706 -10.19632 -10.19593 -10.16066 -10.15930 -7.95890 -7.90590 -6.68115 -5.92275 -5.91889 -5.91272 -5.87027 -5.86274 -5.86232 -4.84336 -4.84286 -4.84128 -1.11494 -1.08649 -1.06377 -1.04285 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1.97845 1.99057 1.99183 1.99904 2.01579 2.03633 2.04866 2.06552 2.07025 2.07829 2.09079 2.10100 2.10397 2.11392 2.14826 2.18151 2.18724 2.20673 2.21320 2.24445 2.27725 2.28518 2.29543 2.30119 2.31369 2.33305 2.34678 2.35338 2.36776 2.39684 2.42922 2.43079 2.46632 2.47772 2.48069 2.50751 2.51047 2.51658 2.52400 2.53893 2.55003 2.55874 2.57264 2.58295 2.59474 2.61573 2.61700 2.62657 2.64425 2.65698 2.65815 2.67208 2.69488 2.70381 2.71757 2.72973 2.73853 2.74351 2.74852 2.75755 2.77470 2.77763 2.78078 2.79585 2.79892 2.80542 2.81947 2.83378 2.84771 2.85382 2.86990 2.87181 2.87366 2.88283 2.89952 2.91784 2.92862 2.93258 2.93476 2.94717 2.96288 2.97347 2.97835 2.98753 2.99986 3.03665 3.08202 3.09734 3.12182 3.17049 3.18443 3.20224 3.23008 3.23681 3.29535 3.32687 3.33540 3.34489 3.37187 3.40084 3.42155 3.45200 3.46735 3.53990 3.54795 3.62349 3.64230 3.69095 3.80236 3.81351 3.82244 3.82485 3.83069 3.83175 3.84496 3.85178 3.87078 3.93471 3.93887 3.98080 4.01859 4.02296 4.03784 4.06756 4.07825 4.16811 4.20485 4.23208 4.24892 4.32549 4.60541 4.82754 4.87698 4.93177 5.09247 5.10718 5.12535 5.15989 5.18934 5.24257 5.46302 5.51194 5.66281 5.82880 7.16795 7.93352 7.98091 13.95561 13.99122 14.04180 17.34973 17.35055 17.36276 17.45133 17.48739 17.51562 23.62957 23.84201 23.85947 23.87692 23.90518 23.92930 23.94996 23.97759 24.00178 24.03110 24.08863 24.17355 35.45820 35.49495 35.68851 49.90480 49.92663 50.05065 163.30136 189.12686 189.17801 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 S S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.259838 -0.300495 -0.366754 -0.078213 0.022360 -0.371098 0.215005 0.182188 -0.225808 -0.613768 1.402855 -0.260683 -0.548652 -0.502872 -0.212527 0.000597 -0.187369 -0.223516 -0.165878 -0.644832 -0.518298 0.263853 0.287572 0.179127 0.179100 0.209197 0.201542 0.199266 0.215494 0.181533 0.181818 0.173046 0.187735 0.178395 0.172428 0.166843 0.160969 -0.00000 -3.21923024e+00 1.80378521e+00 7.14590270e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1825 4.5848 1.8163 9.5536 -139.3527 -151.7271 -139.0375 8.6887 -17.9133 0.9864 4.0197 -8.3547 4.3350 8.6887 -17.9133 0.9864 -193.3334 57.7876 -23.2393 11.3826 58.4265 28.0596 -9.8691 -3.3535 28.0153 11.7342 -5455.0777 -1975.2091 -1636.6336 145.1315 -333.5095 74.7642 2.3229 -63.7538 22.1757 -1204.6277 -1271.9935 -634.7979 36.7806 -62.1895 6.1200 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1994.9864492 9.199E-9 2.879E-6 -3.8099851,7.5928996,-3.7829145,13.4675826,0.7715943,-4.8351585 C01 [X(C12H16N3O3P1S2)] -3.0714271 -0.585401 2.0859925 -0.000001901 -0.000000857 0.000003260 0.000002438 0.000001007 0.000001155 -0.000002832 -0.000002197 -0.000000878 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5206,.6408,-2.0973;3.8876,-1.0172,-.3876;2.2106,-.0287,-.2147;1.0018,-.8236,.4994;2.2118,1.3288,.6361;-1.6893,-.13,-2.5423;-.9223,1.1737,-.831;-.934,1.6321,.4637;-1.7298,1.1378,1.3051;.1123,1.7736,-1.6502;-2.6268,-.4149,-.3592;-1.75,.1778,-1.354;-2.5843,.0979,.9496;-3.4757,-1.4852,-.6672;-3.4031,-.451,1.9479;.5946,-2.1771,.1089;2.3789,1.3369,2.0991;-4.2727,-2.0283,.327;-4.2379,-1.5086,1.6327;-.2158,-2.7582,1.2425;2.3529,2.7804,2.5374;-.2966,2.0724,-2.614;.498,2.6357,-1.1158;-3.4933,-1.877,-1.6761;-3.3582,-.0441,2.9506;.0109,-2.0961,-.8105;1.491,-2.7692,-.086;1.5606,.7618,2.5345;3.3297,.8545,2.3359;-4.9281,-2.86,.0986;-4.8683,-1.9433,2.3991;.3863,-2.8296,2.1513;-1.0997,-2.1529,1.448;-.5444,-3.7631,.9637;2.4733,2.8258,3.6232;3.1673,3.3425,2.0745;1.4013,3.2475,2.2738; Gaussian 16 GINC-HAMILTON05 ALCAMI Optimization Azinphos-ethyl CONF358 water EM64L-G16RevC.01 105 C1[X(C12H16N3O3PS2)] 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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5206,.6408,-2.0973;3.8876,-1.0172,-.3876;2.2106,-.0287,-.2147;1.0018,-.8236,.4994;2.2118,1.3288,.6361;-1.6893,-.13,-2.5423;-.9223,1.1737,-.831;-.934,1.6321,.4637;-1.7298,1.1378,1.3051;.1123,1.7736,-1.6502;-2.6268,-.4149,-.3592;-1.75,.1778,-1.354;-2.5843,.0979,.9496;-3.4757,-1.4852,-.6672;-3.4031,-.451,1.9479;.5946,-2.1771,.1089;2.3789,1.3369,2.0991;-4.2727,-2.0283,.327;-4.2379,-1.5086,1.6327;-.2158,-2.7582,1.2425;2.3529,2.7804,2.5374;-.2966,2.0724,-2.614;.498,2.6357,-1.1158;-3.4933,-1.877,-1.6761;-3.3582,-.0441,2.9506;.0109,-2.0961,-.8105;1.491,-2.7692,-.086;1.5606,.7618,2.5345;3.3297,.8545,2.3359;-4.9281,-2.86,.0986;-4.8683,-1.9433,2.3991;.3863,-2.8296,2.1513;-1.0997,-2.1529,1.448;-.5444,-3.7631,.9637;2.4733,2.8258,3.6232;3.1673,3.3425,2.0745;1.4013,3.2475,2.2738; Optimization Azinphos-ethyl CONF358 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 32 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 3 10 3 4 5 16 17 12 8 10 12 9 13 22 23 12 13 14 15 18 24 19 25 20 26 27 21 28 29 19 30 31 32 33 34 35 36 37 2.1139 1.8619 1.9543 1.6134 1.6021 1.4663 1.4725 1.2291 1.3735 1.4496 1.3966 1.2593 1.3921 1.0887 1.0852 1.4524 1.4063 1.4004 1.403 1.3851 1.0824 1.3838 1.083 1.5098 1.092 1.0918 1.5088 1.0908 1.0921 1.4058 1.0833 1.0834 1.0925 1.0909 1.0934 1.0934 1.0925 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 1 1 1 2 2 4 3 3 8 8 10 7 8 1 1 1 7 7 22 12 12 13 6 6 7 9 9 11 11 11 18 13 13 19 4 4 4 20 20 26 5 5 5 21 21 28 14 14 19 15 15 18 16 16 16 32 32 33 17 17 17 35 35 36 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 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 20 20 20 21 21 21 21 21 21 10 2 4 5 4 5 5 16 17 10 12 12 9 13 7 22 23 22 23 23 13 14 14 7 11 11 11 15 15 18 24 24 19 25 25 20 26 27 26 27 27 21 28 29 28 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 103.0464 111.1902 107.7994 101.8227 115.646 118.3555 100.5458 123.0232 122.1644 113.6198 125.8659 120.4321 120.2811 120.6954 115.071 103.799 109.4334 110.2318 107.7042 110.5778 118.0577 121.8166 120.1118 120.7535 126.1439 113.1001 121.9138 117.9491 120.1304 119.3816 119.4356 121.1818 119.2753 119.1855 121.5354 107.7231 107.7104 108.6709 111.9477 111.4656 109.191 106.9715 107.9737 108.1644 112.0542 111.9969 109.4959 120.4968 119.8578 119.6454 120.5995 119.7735 119.6265 110.7251 111.2703 108.8864 109.0294 108.5243 108.3329 109.0471 110.8766 110.7349 108.4986 108.5306 109.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 10 12 8 8 8 12 12 12 8 8 10 10 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 11 11 11 11 24 24 13 13 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 14 14 30 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 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 3 3 3 10 10 10 4 4 4 5 5 5 16 16 16 17 17 17 8 8 10 10 10 10 10 10 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 2 4 5 7 22 23 16 16 16 17 17 17 20 26 27 21 28 29 9 9 1 22 23 1 22 23 6 11 6 11 13 11 15 6 7 6 7 9 15 9 15 18 24 18 24 19 25 19 25 19 30 19 30 18 31 18 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 31 15 31 -170.7392 61.5267 -43.7567 -55.7139 -176.2469 65.6901 75.3344 -49.7837 -178.486 168.2041 -69.6133 57.3098 161.6931 -77.3788 40.7952 178.9709 -60.25 58.1551 -175.7962 0.8978 108.6987 -134.3612 -13.6396 -68.1943 48.7458 169.4674 177.5771 -2.9664 -5.9361 173.5204 1.6955 -1.9425 177.1125 -178.0687 2.5097 3.2893 -176.1323 -0.3367 -179.3715 178.3294 -0.7054 178.7926 -0.8491 0.1779 -179.4637 -178.3521 0.9403 0.7205 -179.9872 0.3265 -179.6441 179.9617 -0.0089 -0.2182 179.5595 -179.4934 0.2843 -61.7224 59.7032 179.0382 -179.958 -58.5325 60.8025 57.408 178.8335 -61.8315 179.9189 -60.6803 60.565 61.7714 -178.8277 -57.5825 -61.734 57.6669 178.9122 -0.3092 179.9128 179.6615 -0.1165 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00232 0.00233 0.00298 0.00344 0.00609 0.00617 0.00885 0.01208 0.01255 0.01475 0.01748 0.01799 0.02066 0.02103 0.02513 0.02549 0.02717 0.02743 0.02909 0.03266 0.04263 0.04282 0.04369 0.04410 0.04444 0.04531 0.04660 0.04799 0.05235 0.06280 0.06439 0.07590 0.08899 0.09322 0.09510 0.10488 0.10776 0.10895 0.11113 0.11395 0.12044 0.12125 0.12236 0.12341 0.12370 0.12609 0.13093 0.13210 0.13691 0.14043 0.14767 0.15321 0.16065 0.16428 0.16448 0.17367 0.18785 0.19059 0.19255 0.19606 0.20558 0.21474 0.23043 0.23409 0.23684 0.24407 0.24738 0.26045 0.26209 0.27182 0.27805 0.28317 0.29288 0.31495 0.31702 0.33051 0.33330 0.33431 0.33576 0.33614 0.33650 0.33808 0.34328 0.34458 0.34693 0.34875 0.34917 0.35263 0.35686 0.35954 0.36030 0.36161 0.36319 0.36701 0.37927 0.38293 0.39420 0.40582 0.42416 0.44982 0.46832 0.50409 0.60728 0.73812 1.23506 Angle between quadratic step and forces= 80.84 degrees. 1 2 0.00014710 0.00000002 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 3.99463 3.51847 3.69314 3.04883 3.02748 2.77097 2.78260 2.32265 2.59561 2.73928 2.63915 2.37965 2.63071 2.05736 2.05069 2.74469 2.65747 2.64632 2.65127 2.61749 2.04553 2.61494 2.04656 2.85315 2.06362 2.06327 2.85125 2.06130 2.06380 2.65658 2.04708 2.04731 2.06457 2.06143 2.06618 2.06619 2.06446 2.06421 1.79850 1.94063 1.88145 1.77714 2.01840 2.06569 1.75486 2.14716 2.13217 1.98304 2.19677 2.10194 2.09930 2.10653 2.00837 1.81163 1.90997 1.92391 1.87979 1.92995 2.06050 2.12610 2.09635 2.10755 2.20163 1.97397 2.12780 2.05860 2.09667 2.08360 2.08454 2.11502 2.08175 2.08018 2.12119 1.88012 1.87990 1.89667 1.95386 1.94544 1.90574 1.86701 1.88450 1.88782 1.95571 1.95471 1.91106 2.10307 2.09191 2.08821 2.10486 2.09044 2.08788 1.93252 1.94203 1.90043 1.90292 1.89411 1.89077 1.90323 1.93516 1.93269 1.89366 1.89422 1.90402 -2.97996 1.07384 -0.76370 -0.97239 -3.07609 1.14651 1.31483 -0.86889 -3.11517 2.93572 -1.21498 1.00024 2.82208 -1.35051 0.71201 3.12363 -1.05156 1.01500 -3.06822 0.01567 1.89715 -2.34504 -0.23806 -1.19022 0.85077 2.95776 3.09931 -0.05177 -0.10360 3.02850 0.02959 -0.03390 3.09120 -3.10788 0.04380 0.05741 -3.07409 -0.00588 -3.13062 3.11244 -0.01231 3.12052 -0.01482 0.00311 -3.13223 -3.11283 0.01641 0.01257 -3.14137 0.00570 -3.13538 3.14092 -0.00016 -0.00381 3.13390 -3.13275 0.00496 -1.07726 1.04202 3.12481 -3.14086 -1.02159 1.06120 1.00196 3.12123 -1.07916 3.14018 -1.05907 1.05706 1.07811 -3.12113 -1.00500 -1.07746 1.00648 3.12261 -0.00540 3.14007 3.13569 -0.00203 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00003 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00000 0.00002 -0.00003 -0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00011 -0.00010 0.00007 0.00007 0.00005 0.00017 0.00018 0.00015 0.00003 0.00002 0.00004 -0.00021 -0.00022 -0.00022 0.00021 0.00022 0.00023 -0.00005 -0.00002 0.00006 0.00006 0.00007 0.00003 0.00004 0.00004 0.00002 -0.00000 0.00005 0.00003 0.00001 0.00002 0.00002 0.00001 0.00003 -0.00000 0.00002 -0.00003 -0.00004 -0.00003 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00005 -0.00001 -0.00000 -0.00001 -0.00000 3.99461 3.51846 3.69315 3.04882 3.02750 2.77097 2.78261 2.32265 2.59563 2.73928 2.63913 2.37964 2.63071 2.05736 2.05069 2.74468 2.65746 2.64632 2.65126 2.61749 2.04553 2.61494 2.04655 2.85316 2.06362 2.06326 2.85125 2.06130 2.06380 2.65657 2.04708 2.04731 2.06457 2.06143 2.06618 2.06619 2.06446 2.06420 1.79849 1.94063 1.88145 1.77713 2.01841 2.06571 1.75485 2.14718 2.13216 1.98302 2.19678 2.10196 2.09929 2.10653 2.00835 1.81164 1.90999 1.92391 1.87978 1.92995 2.06050 2.12610 2.09634 2.10754 2.20163 1.97397 2.12780 2.05859 2.09667 2.08360 2.08454 2.11502 2.08175 2.08018 2.12119 1.88012 1.87989 1.89666 1.95385 1.94545 1.90576 1.86701 1.88450 1.88780 1.95572 1.95471 1.91108 2.10306 2.09191 2.08821 2.10486 2.09044 2.08788 1.93251 1.94202 1.90043 1.90292 1.89411 1.89077 1.90323 1.93515 1.93269 1.89366 1.89422 1.90402 -2.98007 1.07373 -0.76380 -0.97232 -3.07602 1.14656 1.31500 -0.86871 -3.11501 2.93575 -1.21496 1.00029 2.82187 -1.35074 0.71179 3.12385 -1.05134 1.01522 -3.06827 0.01565 1.89721 -2.34498 -0.23799 -1.19018 0.85081 2.95780 3.09932 -0.05177 -0.10356 3.02853 0.02960 -0.03389 3.09121 -3.10788 0.04383 0.05741 -3.07407 -0.00591 -3.13066 3.11241 -0.01234 3.12054 -0.01480 0.00312 -3.13223 -3.11281 0.01642 0.01260 -3.14136 0.00570 -3.13538 3.14094 -0.00015 -0.00381 3.13389 -3.13274 0.00497 -1.07730 1.04197 3.12476 -3.14088 -1.02161 1.06118 1.00192 3.12119 -1.07921 3.14016 -1.05909 1.05704 1.07809 -3.12116 -1.00503 -1.07750 1.00643 3.12256 -0.00541 3.14007 3.13568 -0.00203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000535 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.281522e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 4 5 6 7 7 7 8 9 10 10 11 11 11 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 3 10 3 4 5 16 17 12 8 10 12 9 13 22 23 12 13 14 15 18 24 19 25 20 26 27 21 28 29 19 30 31 32 33 34 35 36 37 2.1139 1.8619 1.9543 1.6134 1.6021 1.4663 1.4725 1.2291 1.3735 1.4496 1.3966 1.2593 1.3921 1.0887 1.0852 1.4524 1.4063 1.4004 1.403 1.3851 1.0824 1.3838 1.083 1.5098 1.092 1.0918 1.5088 1.0908 1.0921 1.4058 1.0833 1.0834 1.0925 1.0909 1.0934 1.0934 1.0925 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 1 1 1 2 2 4 3 3 8 8 10 7 8 1 1 1 7 7 22 12 12 13 6 6 7 9 9 11 11 11 18 13 13 19 4 4 4 20 20 26 5 5 5 21 21 28 14 14 19 15 15 18 16 16 16 32 32 33 17 17 17 35 35 36 1 3 3 3 3 3 3 4 5 7 7 7 8 9 10 10 10 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 20 20 20 21 21 21 21 21 21 10 2 4 5 4 5 5 16 17 10 12 12 9 13 7 22 23 22 23 23 13 14 14 7 11 11 11 15 15 18 24 24 19 25 25 20 26 27 26 27 27 21 28 29 28 29 29 19 30 30 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 103.0464 111.1902 107.7994 101.8227 115.646 118.3555 100.5458 123.0232 122.1644 113.6198 125.8659 120.4321 120.2811 120.6954 115.071 103.799 109.4334 110.2318 107.7042 110.5778 118.0577 121.8166 120.1118 120.7535 126.1439 113.1001 121.9138 117.9491 120.1304 119.3816 119.4356 121.1818 119.2753 119.1855 121.5354 107.7231 107.7104 108.6709 111.9477 111.4656 109.191 106.9715 107.9737 108.1644 112.0542 111.9969 109.4959 120.4968 119.8578 119.6454 120.5995 119.7735 119.6265 110.7251 111.2703 108.8864 109.0294 108.5243 108.3329 109.0471 110.8766 110.7349 108.4986 108.5306 109.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 10 12 8 8 8 12 12 12 8 8 10 10 7 8 8 13 13 14 14 12 12 14 14 12 12 13 13 9 9 11 11 11 11 24 24 13 13 25 25 4 4 4 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 14 14 30 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 9 9 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 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 3 3 3 10 10 10 4 4 4 5 5 5 16 16 16 17 17 17 8 8 10 10 10 10 10 10 12 12 12 12 9 13 13 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 2 4 5 7 22 23 16 16 16 17 17 17 20 26 27 21 28 29 9 9 1 22 23 1 22 23 6 11 6 11 13 11 15 6 7 6 7 9 15 9 15 18 24 18 24 19 25 19 25 19 30 19 30 18 31 18 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 15 31 15 -170.7392 61.5267 -43.7567 -55.7139 -176.2469 65.6901 75.3344 -49.7837 -178.486 168.2041 -69.6133 57.3098 161.6931 -77.3788 40.7952 178.9709 -60.25 58.1551 -175.7962 0.8978 108.6987 -134.3612 -13.6396 -68.1943 48.7458 169.4674 177.5771 -2.9664 -5.9361 173.5204 1.6955 -1.9425 177.1125 -178.0687 2.5097 3.2893 -176.1323 -0.3367 -179.3715 178.3294 -0.7054 178.7926 -0.8491 0.1779 -179.4637 -178.3521 0.9403 0.7205 -179.9872 0.3265 -179.6441 179.9617 -0.0089 -0.2182 179.5595 -179.4934 0.2843 -61.7224 59.7032 179.0382 -179.958 -58.5325 60.8025 57.408 178.8335 -61.8315 179.9189 -60.6803 60.565 61.7714 -178.8277 -57.5825 -61.734 57.6669 178.9122 -0.3092 179.9128 179.6615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 603 A 582 A 582 926 603 90 90 2318.8476134836 37 37 37 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 -0.0481164003 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.357734 0.000000 2.113869 1.954325 0.000000 3.025963 3.025177 1.613371 0.000000 2.902202 3.059423 1.602072 2.472999 0.000000 3.331091 6.044166 4.542889 4.120169 5.239283 0.000000 2.802712 5.303902 3.411816 3.075968 3.464006 2.283981 0.000000 3.683270 5.566963 3.620327 3.127187 3.165108 3.565362 1.373536 0.000000 4.731676 6.250125 4.381443 3.458034 4.002554 4.051169 2.283997 1.259257 0.000000 1.861897 4.861680 3.116414 3.486815 3.135854 2.768639 1.449564 2.362903 3.540012 0.000000 4.619124 6.542150 4.854891 3.751105 5.238625 2.392919 2.377318 2.780827 2.446513 3.736135 0.000000 3.385841 5.843269 4.126353 3.465577 4.580546 1.229092 1.396577 2.466738 2.827149 2.470319 1.452429 0.000000 5.140856 6.701961 4.935823 3.729885 4.961470 3.611953 2.662747 2.305095 1.392114 4.103460 1.406273 2.451242 0.000000 5.615036 7.383451 5.887327 4.674111 6.478091 2.922987 3.690068 4.178141 3.717289 4.945679 1.400373 2.493029 2.431997 0.000000 6.465168 7.676468 6.030600 4.651876 6.034511 4.816882 4.064060 3.555087 2.395239 5.500281 2.434491 3.745714 1.402992 2.813123 0.000000 3.696611 3.526352 2.707705 1.466336 3.896729 4.054122 3.796314 4.119746 4.221606 4.351427 3.701527 3.630734 3.998433 4.201051 4.726792 0.000000 4.339444 3.741862 2.691934 3.020413 1.472486 6.343906 4.417018 3.706333 4.189420 4.402940 5.845366 5.505874 5.243052 7.063487 6.053920 4.414988 0.000000 6.823777 8.253665 6.806261 5.413117 7.308553 4.302359 4.776933 4.956230 4.176964 6.131209 2.404763 3.749173 2.785474 1.385113 2.423122 4.874492 7.662130 0.000000 7.189834 8.387274 6.869226 5.404487 7.116397 5.082026 4.925271 4.706016 3.660758 6.361973 2.785623 4.237198 2.404560 2.423050 1.383764 5.110992 7.217748 1.405799 0.000000 5.071743 4.746149 3.932092 2.403666 4.792199 4.837729 4.500967 4.516367 4.180312 5.386374 3.724099 4.208938 3.721946 3.986803 3.997425 1.509824 4.923027 4.222487 4.229791 0.000000 5.172136 5.033159 3.935088 4.355175 2.396197 7.114354 4.965358 4.052474 4.570020 4.854951 6.587662 6.224956 5.838918 7.901740 6.627233 5.793565 1.508816 8.479851 7.915322 6.241118 0.000000 2.370424 5.657737 4.056762 4.445914 4.172363 2.606804 2.092373 3.173669 4.276343 1.088706 4.086629 2.699938 4.672376 5.152978 6.068663 5.125062 5.469239 6.424507 6.811170 6.181740 5.835944 0.000000 2.447193 5.036172 3.292961 3.850871 2.777450 3.803755 2.058053 2.356331 3.614890 1.085180 4.431999 3.339382 4.495148 5.742218 5.842244 4.967027 3.944607 6.825943 6.867154 5.930007 4.099670 1.787009 0.000000 5.626344 7.541616 6.171391 5.103756 6.940581 2.656394 4.078077 4.841724 4.591979 5.131009 2.150032 2.713806 3.408860 1.082449 3.895521 4.470682 7.685243 2.154714 3.411542 4.476185 8.580344 5.166801 6.050463 0.000000 7.053547 8.036821 6.405455 5.062130 6.185964 5.741468 4.660177 3.856295 2.599213 6.042798 3.409842 4.600478 2.150143 3.895988 1.082991 5.314961 5.962010 3.414154 2.157612 4.489793 6.384712 6.694563 6.211779 4.978322 0.000000 3.380137 4.046089 3.076952 2.077712 4.320475 3.123406 3.400403 4.051649 4.238381 3.961037 3.160272 2.926867 3.827074 3.542706 4.687275 1.092022 5.085068 4.432645 4.936334 2.169001 6.361842 4.552287 4.766521 3.616183 5.450411 0.000000 3.959043 2.983937 2.836355 2.089809 4.223130 4.807632 4.682449 5.055121 5.251013 4.998470 4.751088 4.560275 5.089243 5.162836 5.784673 1.091833 4.735271 5.825794 6.112567 2.162907 6.198631 5.746931 5.590966 5.307273 6.337263 1.780022 0.000000 4.633532 4.137444 2.933475 2.639576 2.085502 6.093577 4.202515 3.356875 3.532604 4.542395 5.224171 5.140142 4.486967 6.376866 5.143214 3.931113 1.090794 6.832654 6.292093 4.149201 2.168481 5.627944 4.238478 7.087579 5.001658 4.664542 4.397730 0.000000 4.792817 3.351404 2.921909 3.406976 2.088918 7.068004 5.311336 4.721076 5.171155 5.204372 6.659861 6.314719 6.121217 7.797829 6.869084 4.650842 1.092116 8.375103 7.959072 5.178618 2.168786 6.255741 4.806720 8.373131 6.775859 5.442379 4.730491 1.782611 0.000000 7.659211 9.019283 7.686042 6.282617 8.295386 4.991705 5.760351 6.022072 5.259948 7.066404 3.388827 4.630160 3.868669 2.141494 3.398383 5.564756 8.660669 1.083267 2.157833 4.850142 9.527556 7.289556 7.817903 2.484896 4.304366 5.079764 6.422342 7.820093 9.327015 0.000000 8.228839 9.235181 7.785147 6.270653 7.996432 6.149151 5.976685 5.657582 4.532096 7.417460 3.868954 5.320567 3.388850 3.398762 2.139489 5.928187 7.960581 2.157731 1.083388 4.862888 8.630042 7.884007 7.881518 4.301485 2.488242 5.842290 6.877408 6.976132 8.662465 2.477185 0.000000 5.601851 4.689309 4.095257 2.670501 4.787549 5.798811 5.160716 4.949541 4.575331 5.976300 4.605579 5.088669 4.340331 4.966545 4.478603 2.154218 4.618704 5.067195 4.837041 1.092524 5.957204 6.870506 6.368287 5.532384 4.734784 3.074285 2.495928 3.797899 4.719132 5.697062 5.334559 0.000000 5.219170 5.434333 4.270233 2.661439 4.873155 4.512465 4.036285 3.914403 3.353478 5.146374 2.935662 3.702103 2.741952 3.250430 2.907167 2.159748 4.970202 3.367505 3.208967 1.090861 6.119189 5.915879 5.661767 3.945254 3.435853 2.517453 3.073230 4.093075 5.426994 4.120314 3.892412 1.777854 0.000000 5.747049 5.385947 4.787999 3.353690 5.799320 5.177138 5.266514 5.432355 5.053761 6.157869 4.158900 4.728162 4.366762 4.054819 4.484475 2.131607 5.987045 4.161171 4.378627 1.093376 7.327242 6.849433 6.808476 4.384263 5.069080 2.497066 2.496541 5.231983 6.181752 4.558525 4.905945 1.774291 1.770808 0.000000 6.197249 5.731972 4.790226 5.024102 3.351397 8.004910 5.839514 4.797633 5.088137 5.872899 7.236896 7.044189 6.337940 8.507847 6.933670 6.395979 2.132783 8.940704 8.233439 6.639361 1.093382 6.866062 5.137682 9.262773 6.534142 7.067244 6.784347 2.505675 2.505307 9.976571 8.839787 6.205296 6.502739 7.719704 0.000000 5.235909 5.058471 4.185740 4.952439 2.652690 7.547226 5.465399 4.726594 5.425328 5.066409 7.322033 6.778616 6.698788 8.657554 7.587881 6.399049 2.155177 9.340915 8.863692 7.025443 1.092464 5.966070 4.219314 9.255974 7.403914 6.918375 6.695578 3.074563 2.506940 10.387987 9.623685 6.770119 6.985637 8.093249 1.773960 0.000000 5.090766 5.608259 4.192953 4.458947 2.649586 6.644954 4.397741 3.367474 3.897865 4.385478 6.047463 5.702193 5.249678 7.404984 6.071847 5.896074 2.153308 7.988675 7.404896 6.304608 1.092331 5.306102 3.560847 8.112917 5.826282 6.324570 6.463568 2.504391 3.073889 9.060625 8.140529 6.162505 6.008460 7.392666 1.774209 1.779698 0.000000 C12H16N3O3PS2 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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.742,-1.7225,-1.1903;3.5693,-1.0609,1.5478;2.1648,-.3696,.3779;.7705,-.0028,1.1022;2.4437,.9878,-.4259;-1.5342,-2.2615,-1.4596;-.5655,-.203,-1.6613;-.5313,1.1597,-1.4927;-1.4602,1.747,-.8778;.6189,-.7387,-2.3027;-2.6156,-.3704,-.4694;-1.5777,-1.0571,-1.2183;-2.5167,1.0253,-.3293;-3.6762,-1.0631,.1276;-3.4882,1.7309,.3966;.0764,-.9207,2.0109;2.5377,2.2932,.2489;-4.625,-.3601,.8517;-4.5318,1.0365,.9828;-.9011,-.1086,2.8262;2.8301,3.3201,-.8172;.3381,-1.4471,-3.0803;1.17,.0944,-2.7267;-3.7369,-2.1384,.0201;-3.3971,2.8055,.4946;-.4274,-1.6739,1.4014;.8171,-1.41,2.6465;1.5875,2.4823,.7501;3.3364,2.2358,.9916;-5.4455,-.8888,1.3216;-5.2825,1.5723,1.5511;-.3767,.6383,3.4269;-1.6271,.3953,2.1867;-1.4425,-.7784,3.4997;2.9058,4.3064,-.3514;3.7748,3.1009,-1.3202;2.0284,3.3468,-1.5586; 0.4008875 0.1845092 0.1790068 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= 582 RedAO= T EigKep= 1.04D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.73D-07 NBFU= 581 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= 597 596 597 597 597 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1994.98644915085 -1994.98644915 1 1.989830456773e+03 -9.343231965538e+03 3.039606975540e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838983 LenY= 1414474771 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11419 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= 820000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 3.17D+02 8.47D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 7.34D+01 1.47D+00. 111 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 5.87D-01 7.97D-02. 111 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 3.52D-03 7.46D-03. 111 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 1.38D-05 3.95D-04. 102 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 3.77D-08 1.43D-05. 47 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 6.64D-11 7.31D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.05D-13 3.81D-08. 2 vectors produced by pass 8 Test12= 4.42D-14 1.00D-09 XBig12= 1.57D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 709 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 353.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 393.194 -15.828 357.452 -40.968 17.590 311.135 409.187 -17.971 398.794 -41.681 19.380 338.657 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63881.700S 2024-09-17T20:29:09.000 -88.87227 -88.81805 -77.19914 -19.16486 -19.16442 -19.12408 -14.42209 -14.41962 -14.37799 -10.30999 -10.25749 -10.23709 -10.23186 -10.23081 -10.21350 -10.19844 -10.19706 -10.19632 -10.19593 -10.16066 -10.15930 -7.95890 -7.90590 -6.68115 -5.92275 -5.91889 -5.91272 -5.87027 -5.86274 -5.86232 -4.84336 -4.84286 -4.84128 -1.11494 -1.08649 -1.06377 -1.04285 -0.96205 -0.89087 -0.81737 -0.80818 -0.79213 -0.77283 -0.76267 -0.73743 -0.71329 -0.70296 -0.66137 -0.64281 -0.63128 -0.62970 -0.59256 -0.57350 -0.55201 -0.53118 -0.52792 -0.51195 -0.49614 -0.48719 -0.48532 -0.47844 -0.46414 -0.46098 -0.45148 -0.45006 -0.43818 -0.42930 -0.41683 -0.40990 -0.40411 -0.40128 -0.39505 -0.38795 -0.38383 -0.37731 -0.37243 -0.36808 -0.36450 -0.35207 -0.34646 -0.32260 -0.31330 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2.67208 2.69488 2.70381 2.71757 2.72973 2.73853 2.74351 2.74852 2.75755 2.77470 2.77763 2.78078 2.79585 2.79892 2.80542 2.81947 2.83378 2.84771 2.85382 2.86990 2.87181 2.87366 2.88283 2.89952 2.91784 2.92862 2.93258 2.93476 2.94717 2.96288 2.97347 2.97835 2.98753 2.99986 3.03665 3.08202 3.09734 3.12182 3.17049 3.18443 3.20224 3.23008 3.23681 3.29535 3.32687 3.33540 3.34489 3.37187 3.40084 3.42155 3.45200 3.46735 3.53990 3.54795 3.62349 3.64230 3.69095 3.80236 3.81351 3.82244 3.82485 3.83069 3.83175 3.84496 3.85178 3.87078 3.93471 3.93887 3.98080 4.01859 4.02296 4.03784 4.06756 4.07825 4.16811 4.20485 4.23208 4.24892 4.32549 4.60541 4.82754 4.87698 4.93177 5.09247 5.10718 5.12535 5.15989 5.18934 5.24257 5.46302 5.51194 5.66281 5.82880 7.16795 7.93352 7.98091 13.95561 13.99122 14.04180 17.34973 17.35055 17.36276 17.45133 17.48739 17.51562 23.62957 23.84201 23.85947 23.87692 23.90518 23.92930 23.94996 23.97759 24.00178 24.03110 24.08863 24.17355 35.45820 35.49495 35.68851 49.90480 49.92663 50.05065 163.30136 189.12686 189.17801 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 S S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.259839 -0.300495 -0.366754 -0.078213 0.022360 -0.371099 0.215004 0.182188 -0.225807 -0.613768 1.402855 -0.260683 -0.548652 -0.502872 -0.212527 0.000597 -0.187369 -0.223516 -0.165878 -0.644832 -0.518298 0.263853 0.287572 0.179127 0.179100 0.209197 0.201542 0.199266 0.215494 0.181533 0.181818 0.173046 0.187735 0.178395 0.172428 0.166843 0.160969 -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 S S P O O O N N N C C C C C C C C C C C C 0.259839 -0.300495 -0.366754 -0.078213 0.022360 -0.371099 0.215004 0.182188 -0.225807 -0.062342 1.402855 -0.260683 -0.548652 -0.323745 -0.033427 0.411336 0.227391 -0.041983 0.015940 -0.105655 -0.018057 0.00000 -3.21923031e+00 1.80378723e+00 7.14590022e-01 3.93193503e+02 -1.58281793e+01 3.57452186e+02 -4.09683985e+01 1.75898333e+01 3.11134569e+02 -8.8603 -0.0021 0.0010 0.0023 3.4164 14.3576 24.2257 36.1087 44.9564 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8846 35.9630 44.9227 53.4440 68.1385 71.0256 87.1751 100.0801 114.3964 127.2215 144.7275 149.5605 159.8208 214.3826 233.8744 238.3721 253.6371 268.8777 282.6396 299.3648 321.2371 326.1466 344.8567 366.7835 387.5744 430.7343 441.1762 463.8867 492.7399 502.0532 526.0871 552.3957 590.5110 621.9874 630.3471 666.8486 705.4116 713.2276 766.0248 772.9674 787.2658 788.2351 802.6426 827.1321 828.2543 873.2898 896.7849 904.6294 937.8870 953.4722 993.5599 995.2815 1004.1242 1019.5569 1023.3433 1049.0191 1058.4747 1117.7237 1118.2047 1132.8805 1165.3509 1170.6877 1178.5217 1211.2802 1243.2094 1292.6858 1303.8353 1313.2709 1314.2024 1319.6723 1338.8762 1372.3044 1392.0071 1396.7495 1415.8001 1420.1963 1441.0950 1463.1322 1464.3881 1478.9071 1480.5973 1487.3036 1490.9371 1504.8978 1514.6742 1545.9002 1609.1027 1641.6905 1662.6094 3036.0215 3040.8268 3055.6526 3060.8500 3099.7688 3102.1674 3106.8282 3109.2194 3109.2759 3126.1420 3129.9680 3186.8575 3188.3423 3196.7520 3205.3723 3210.9087 5.8496 4.2487 3.7772 4.2321 2.6018 3.5952 7.2501 3.8583 2.9014 7.2636 6.0163 2.5023 5.4138 5.7387 2.1189 6.0447 1.6246 2.1569 3.6646 2.9652 3.9018 5.5753 3.8873 7.0966 7.1827 3.4015 6.0600 5.0780 7.2634 8.1268 9.9826 6.3317 9.0296 13.2806 5.0441 5.3548 3.7598 5.9979 4.7327 4.4588 2.1609 6.0223 2.7308 1.0984 1.0919 2.1150 1.4845 6.6107 7.2168 4.5107 1.3994 6.3849 2.4024 3.1895 1.3318 2.0454 2.9284 2.0656 2.0797 1.8615 1.4929 1.5279 1.1691 2.2862 3.4076 2.6029 1.1011 1.5876 1.1266 1.5101 1.6529 7.2128 1.2083 1.2084 1.3001 1.2964 1.1179 1.0370 1.0380 1.0598 1.0585 2.5623 2.8161 1.0877 1.0833 7.0337 7.2210 6.1418 12.0311 1.0347 1.0363 1.0569 1.0585 1.1060 1.1052 1.1012 1.0963 1.0678 1.1092 1.1034 1.0884 1.1088 1.0905 1.0952 1.0974 0.0020 0.0032 0.0045 0.0071 0.0071 0.0107 0.0325 0.0228 0.0224 0.0693 0.0742 0.0330 0.0815 0.1554 0.0683 0.2024 0.0616 0.0919 0.1725 0.1566 0.2372 0.3494 0.2724 0.5625 0.6357 0.3718 0.6949 0.6438 1.0390 1.2069 1.6278 1.1383 1.8551 3.0271 1.1808 1.4030 1.1023 1.7977 1.6362 1.5696 0.7891 2.2046 1.0365 0.4428 0.4413 0.9503 0.7034 3.1874 3.7402 2.4161 0.8139 3.7264 1.4272 1.9534 0.8217 1.3262 1.9331 1.5204 1.5321 1.4076 1.1945 1.2337 0.9567 1.9763 3.1031 2.5627 1.1029 1.6133 1.1464 1.5495 1.7457 8.0031 1.3794 1.3890 1.5355 1.5406 1.3679 1.3080 1.3114 1.3657 1.3672 3.3395 3.6882 1.4514 1.4644 9.9037 11.0158 9.7528 19.5946 5.6193 5.6458 5.8145 5.8429 6.2614 6.2667 6.2626 6.2445 6.0821 6.3868 6.3692 6.5125 6.6409 6.5658 6.6295 6.6661 0.5288 2.3966 0.7440 0.7433 5.0915 0.7775 3.7247 4.3925 0.2897 4.3992 1.1987 8.5370 3.4932 6.9351 1.8692 11.7393 4.6895 9.8622 6.0342 6.3808 14.3391 10.9487 29.9995 4.6868 46.8737 0.3409 3.8880 7.1419 35.7119 11.6582 84.7664 24.8482 21.6375 361.7342 1.7562 3.1815 88.7120 3.7590 226.7624 162.2925 92.0980 86.5971 23.1565 1.9051 2.0241 50.5295 1.6876 83.4760 715.1206 329.2012 3.7955 30.1271 207.5234 180.1592 0.0187 7.4215 253.3918 16.3765 17.4301 3.6532 10.0632 14.0080 12.6449 21.5306 27.0219 143.3406 1.6823 98.2851 22.9378 92.2818 37.9334 70.5829 1.8119 1.1094 25.1374 21.8658 25.8973 13.7016 12.6189 3.8570 4.4090 31.0583 7.2390 9.7843 16.8613 12.8484 21.7082 73.3390 1171.7714 18.4239 20.6540 28.8710 28.3661 7.2812 3.4235 32.4214 29.5133 12.5677 55.3534 33.3742 1.9878 6.8938 3.7865 3.7876 8.6974 -0.04 0.01 0.03 0.07 -0.03 -0.03 0.07 0.01 0.00 0.10 0.07 0.04 0.09 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Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C12H16N3O3PS2)] 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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5206,.6408,-2.0973;3.8876,-1.0172,-.3876;2.2106,-.0287,-.2147;1.0018,-.8236,.4994;2.2118,1.3288,.6361;-1.6893,-.13,-2.5423;-.9223,1.1737,-.831;-.934,1.6321,.4637;-1.7298,1.1378,1.3051;.1123,1.7736,-1.6502;-2.6268,-.4149,-.3592;-1.75,.1778,-1.354;-2.5843,.0979,.9496;-3.4757,-1.4852,-.6672;-3.4031,-.451,1.9479;.5946,-2.1771,.1089;2.3789,1.3369,2.0991;-4.2727,-2.0283,.327;-4.2379,-1.5086,1.6327;-.2158,-2.7582,1.2425;2.3529,2.7804,2.5374;-.2966,2.0724,-2.614;.498,2.6357,-1.1158;-3.4933,-1.877,-1.6761;-3.3582,-.0441,2.9506;.0109,-2.0961,-.8105;1.491,-2.7692,-.086;1.5606,.7618,2.5345;3.3297,.8545,2.3359;-4.9281,-2.86,.0986;-4.8683,-1.9433,2.3991;.3863,-2.8296,2.1513;-1.0997,-2.1529,1.448;-.5444,-3.7631,.9637;2.4733,2.8258,3.6232;3.1673,3.3425,2.0745;1.4013,3.2475,2.2738; 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 Azinphos-ethyl CONF358 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 32 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 603 A 582 A 582 926 603 90 90 2318.8476134836 37 37 37 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 -0.0481164003 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.357734 0.000000 2.113869 1.954325 0.000000 3.025963 3.025177 1.613371 0.000000 2.902202 3.059423 1.602072 2.472999 0.000000 3.331091 6.044166 4.542889 4.120169 5.239283 0.000000 2.802712 5.303902 3.411816 3.075968 3.464006 2.283981 0.000000 3.683270 5.566963 3.620327 3.127187 3.165108 3.565362 1.373536 0.000000 4.731676 6.250125 4.381443 3.458034 4.002554 4.051169 2.283997 1.259257 0.000000 1.861897 4.861680 3.116414 3.486815 3.135854 2.768639 1.449564 2.362903 3.540012 0.000000 4.619124 6.542150 4.854891 3.751105 5.238625 2.392919 2.377318 2.780827 2.446513 3.736135 0.000000 3.385841 5.843269 4.126353 3.465577 4.580546 1.229092 1.396577 2.466738 2.827149 2.470319 1.452429 0.000000 5.140856 6.701961 4.935823 3.729885 4.961470 3.611953 2.662747 2.305095 1.392114 4.103460 1.406273 2.451242 0.000000 5.615036 7.383451 5.887327 4.674111 6.478091 2.922987 3.690068 4.178141 3.717289 4.945679 1.400373 2.493029 2.431997 0.000000 6.465168 7.676468 6.030600 4.651876 6.034511 4.816882 4.064060 3.555087 2.395239 5.500281 2.434491 3.745714 1.402992 2.813123 0.000000 3.696611 3.526352 2.707705 1.466336 3.896729 4.054122 3.796314 4.119746 4.221606 4.351427 3.701527 3.630734 3.998433 4.201051 4.726792 0.000000 4.339444 3.741862 2.691934 3.020413 1.472486 6.343906 4.417018 3.706333 4.189420 4.402940 5.845366 5.505874 5.243052 7.063487 6.053920 4.414988 0.000000 6.823777 8.253665 6.806261 5.413117 7.308553 4.302359 4.776933 4.956230 4.176964 6.131209 2.404763 3.749173 2.785474 1.385113 2.423122 4.874492 7.662130 0.000000 7.189834 8.387274 6.869226 5.404487 7.116397 5.082026 4.925271 4.706016 3.660758 6.361973 2.785623 4.237198 2.404560 2.423050 1.383764 5.110992 7.217748 1.405799 0.000000 5.071743 4.746149 3.932092 2.403666 4.792199 4.837729 4.500967 4.516367 4.180312 5.386374 3.724099 4.208938 3.721946 3.986803 3.997425 1.509824 4.923027 4.222487 4.229791 0.000000 5.172136 5.033159 3.935088 4.355175 2.396197 7.114354 4.965358 4.052474 4.570020 4.854951 6.587662 6.224956 5.838918 7.901740 6.627233 5.793565 1.508816 8.479851 7.915322 6.241118 0.000000 2.370424 5.657737 4.056762 4.445914 4.172363 2.606804 2.092373 3.173669 4.276343 1.088706 4.086629 2.699938 4.672376 5.152978 6.068663 5.125062 5.469239 6.424507 6.811170 6.181740 5.835944 0.000000 2.447193 5.036172 3.292961 3.850871 2.777450 3.803755 2.058053 2.356331 3.614890 1.085180 4.431999 3.339382 4.495148 5.742218 5.842244 4.967027 3.944607 6.825943 6.867154 5.930007 4.099670 1.787009 0.000000 5.626344 7.541616 6.171391 5.103756 6.940581 2.656394 4.078077 4.841724 4.591979 5.131009 2.150032 2.713806 3.408860 1.082449 3.895521 4.470682 7.685243 2.154714 3.411542 4.476185 8.580344 5.166801 6.050463 0.000000 7.053547 8.036821 6.405455 5.062130 6.185964 5.741468 4.660177 3.856295 2.599213 6.042798 3.409842 4.600478 2.150143 3.895988 1.082991 5.314961 5.962010 3.414154 2.157612 4.489793 6.384712 6.694563 6.211779 4.978322 0.000000 3.380137 4.046089 3.076952 2.077712 4.320475 3.123406 3.400403 4.051649 4.238381 3.961037 3.160272 2.926867 3.827074 3.542706 4.687275 1.092022 5.085068 4.432645 4.936334 2.169001 6.361842 4.552287 4.766521 3.616183 5.450411 0.000000 3.959043 2.983937 2.836355 2.089809 4.223130 4.807632 4.682449 5.055121 5.251013 4.998470 4.751088 4.560275 5.089243 5.162836 5.784673 1.091833 4.735271 5.825794 6.112567 2.162907 6.198631 5.746931 5.590966 5.307273 6.337263 1.780022 0.000000 4.633532 4.137444 2.933475 2.639576 2.085502 6.093577 4.202515 3.356875 3.532604 4.542395 5.224171 5.140142 4.486967 6.376866 5.143214 3.931113 1.090794 6.832654 6.292093 4.149201 2.168481 5.627944 4.238478 7.087579 5.001658 4.664542 4.397730 0.000000 4.792817 3.351404 2.921909 3.406976 2.088918 7.068004 5.311336 4.721076 5.171155 5.204372 6.659861 6.314719 6.121217 7.797829 6.869084 4.650842 1.092116 8.375103 7.959072 5.178618 2.168786 6.255741 4.806720 8.373131 6.775859 5.442379 4.730491 1.782611 0.000000 7.659211 9.019283 7.686042 6.282617 8.295386 4.991705 5.760351 6.022072 5.259948 7.066404 3.388827 4.630160 3.868669 2.141494 3.398383 5.564756 8.660669 1.083267 2.157833 4.850142 9.527556 7.289556 7.817903 2.484896 4.304366 5.079764 6.422342 7.820093 9.327015 0.000000 8.228839 9.235181 7.785147 6.270653 7.996432 6.149151 5.976685 5.657582 4.532096 7.417460 3.868954 5.320567 3.388850 3.398762 2.139489 5.928187 7.960581 2.157731 1.083388 4.862888 8.630042 7.884007 7.881518 4.301485 2.488242 5.842290 6.877408 6.976132 8.662465 2.477185 0.000000 5.601851 4.689309 4.095257 2.670501 4.787549 5.798811 5.160716 4.949541 4.575331 5.976300 4.605579 5.088669 4.340331 4.966545 4.478603 2.154218 4.618704 5.067195 4.837041 1.092524 5.957204 6.870506 6.368287 5.532384 4.734784 3.074285 2.495928 3.797899 4.719132 5.697062 5.334559 0.000000 5.219170 5.434333 4.270233 2.661439 4.873155 4.512465 4.036285 3.914403 3.353478 5.146374 2.935662 3.702103 2.741952 3.250430 2.907167 2.159748 4.970202 3.367505 3.208967 1.090861 6.119189 5.915879 5.661767 3.945254 3.435853 2.517453 3.073230 4.093075 5.426994 4.120314 3.892412 1.777854 0.000000 5.747049 5.385947 4.787999 3.353690 5.799320 5.177138 5.266514 5.432355 5.053761 6.157869 4.158900 4.728162 4.366762 4.054819 4.484475 2.131607 5.987045 4.161171 4.378627 1.093376 7.327242 6.849433 6.808476 4.384263 5.069080 2.497066 2.496541 5.231983 6.181752 4.558525 4.905945 1.774291 1.770808 0.000000 6.197249 5.731972 4.790226 5.024102 3.351397 8.004910 5.839514 4.797633 5.088137 5.872899 7.236896 7.044189 6.337940 8.507847 6.933670 6.395979 2.132783 8.940704 8.233439 6.639361 1.093382 6.866062 5.137682 9.262773 6.534142 7.067244 6.784347 2.505675 2.505307 9.976571 8.839787 6.205296 6.502739 7.719704 0.000000 5.235909 5.058471 4.185740 4.952439 2.652690 7.547226 5.465399 4.726594 5.425328 5.066409 7.322033 6.778616 6.698788 8.657554 7.587881 6.399049 2.155177 9.340915 8.863692 7.025443 1.092464 5.966070 4.219314 9.255974 7.403914 6.918375 6.695578 3.074563 2.506940 10.387987 9.623685 6.770119 6.985637 8.093249 1.773960 0.000000 5.090766 5.608259 4.192953 4.458947 2.649586 6.644954 4.397741 3.367474 3.897865 4.385478 6.047463 5.702193 5.249678 7.404984 6.071847 5.896074 2.153308 7.988675 7.404896 6.304608 1.092331 5.306102 3.560847 8.112917 5.826282 6.324570 6.463568 2.504391 3.073889 9.060625 8.140529 6.162505 6.008460 7.392666 1.774209 1.779698 0.000000 C12H16N3O3PS2 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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.742,-1.7225,-1.1903;3.5693,-1.0609,1.5478;2.1648,-.3696,.3779;.7705,-.0028,1.1022;2.4437,.9878,-.4259;-1.5342,-2.2615,-1.4596;-.5655,-.203,-1.6613;-.5313,1.1597,-1.4927;-1.4602,1.747,-.8778;.6189,-.7387,-2.3027;-2.6156,-.3704,-.4694;-1.5777,-1.0571,-1.2183;-2.5167,1.0253,-.3293;-3.6762,-1.0631,.1276;-3.4882,1.7309,.3966;.0764,-.9207,2.0109;2.5377,2.2932,.2489;-4.625,-.3601,.8517;-4.5318,1.0365,.9828;-.9011,-.1086,2.8262;2.8301,3.3201,-.8172;.3381,-1.4471,-3.0803;1.17,.0944,-2.7267;-3.7369,-2.1384,.0201;-3.3971,2.8055,.4946;-.4274,-1.6739,1.4014;.8171,-1.41,2.6465;1.5875,2.4823,.7501;3.3364,2.2358,.9916;-5.4455,-.8888,1.3216;-5.2825,1.5723,1.5511;-.3767,.6383,3.4269;-1.6271,.3953,2.1867;-1.4425,-.7784,3.4997;2.9058,4.3064,-.3514;3.7748,3.1009,-1.3202;2.0284,3.3468,-1.5586; 0.4008875 0.1845092 0.1790068 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= 582 RedAO= T EigKep= 1.04D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.73D-07 NBFU= 581 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= 597 597 597 597 597 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1994.98644915070 -1994.98644915080 -0.000000000094 -1994.98644915 2 1.989830456871e+03 -9.343231964310e+03 3.039606974214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838983 LenY= 1414474771 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. PT1027.700S 2024-09-17T20:31:54.000 -88.87227 -88.81805 -77.19914 -19.16486 -19.16442 -19.12408 -14.42209 -14.41962 -14.37799 -10.30999 -10.25749 -10.23709 -10.23186 -10.23081 -10.21350 -10.19844 -10.19706 -10.19632 -10.19593 -10.16066 -10.15930 -7.95890 -7.90590 -6.68115 -5.92275 -5.91889 -5.91272 -5.87027 -5.86274 -5.86232 -4.84336 -4.84286 -4.84128 -1.11494 -1.08649 -1.06377 -1.04285 -0.96205 -0.89087 -0.81737 -0.80818 -0.79213 -0.77283 -0.76267 -0.73743 -0.71329 -0.70296 -0.66137 -0.64281 -0.63128 -0.62970 -0.59256 -0.57350 -0.55201 -0.53118 -0.52792 -0.51195 -0.49614 -0.48719 -0.48532 -0.47844 -0.46414 -0.46098 -0.45148 -0.45006 -0.43818 -0.42930 -0.41683 -0.40990 -0.40411 -0.40128 -0.39505 -0.38795 -0.38383 -0.37731 -0.37243 -0.36808 -0.36450 -0.35207 -0.34646 -0.32260 -0.31330 -0.31207 -0.31001 -0.28483 -0.28114 -0.27561 -0.26582 -0.25776 -0.25101 -0.08626 -0.07097 -0.02045 -0.01097 -0.00817 0.00350 0.01240 0.01404 0.01814 0.02142 0.02846 0.03084 0.03392 0.03889 0.04065 0.04122 0.04934 0.05245 0.05314 0.05475 0.06143 0.06562 0.06996 0.07277 0.07693 0.07982 0.08189 0.08410 0.08689 0.09025 0.09386 0.09546 0.10239 0.10537 0.11009 0.11265 0.11512 0.12004 0.12313 0.12447 0.12633 0.13042 0.13571 0.13735 0.14144 0.14623 0.15054 0.15206 0.15439 0.15778 0.16239 0.16558 0.16805 0.16920 0.17158 0.17589 0.17809 0.18084 0.18285 0.18703 0.18955 0.19604 0.19766 0.19816 0.20133 0.20353 0.20478 0.21064 0.21201 0.21487 0.21976 0.22230 0.22397 0.22595 0.22967 0.23342 0.23617 0.23655 0.23859 0.24393 0.24883 0.24950 0.25574 0.25888 0.26362 0.26424 0.26821 0.26971 0.27141 0.27242 0.27677 0.28227 0.28473 0.29055 0.29607 0.29773 0.30362 0.30549 0.31027 0.31177 0.31577 0.31793 0.32322 0.32635 0.32837 0.33522 0.34071 0.34389 0.34908 0.35118 0.35470 0.35785 0.36280 0.36503 0.37030 0.37260 0.37653 0.38053 0.38307 0.39827 0.40129 0.40184 0.40824 0.41772 0.42401 0.43690 0.43815 0.44709 0.45750 0.46095 0.46304 0.47518 0.48612 0.49016 0.49938 0.50763 0.52190 0.52650 0.53109 0.54369 0.55244 0.55539 0.55749 0.55931 0.56788 0.57370 0.58233 0.58831 0.59696 0.60874 0.61303 0.61544 0.62479 0.63237 0.63603 0.63767 0.64555 0.64849 0.65718 0.65969 0.67265 0.67658 0.68036 0.68358 0.69046 0.69673 0.69959 0.70571 0.71699 0.72000 0.72274 0.72716 0.72993 0.73694 0.74207 0.74772 0.75574 0.76198 0.76993 0.77457 0.78205 0.79277 0.79568 0.80600 0.82247 0.82552 0.83293 0.83858 0.84402 0.84717 0.85524 0.85719 0.86096 0.87016 0.87463 0.88045 0.88490 0.89343 0.90647 0.91484 0.91966 0.92166 0.92923 0.93710 0.94228 0.95495 0.96149 0.97496 0.98544 0.98766 0.99196 0.99998 1.00952 1.01977 1.02743 1.03560 1.03767 1.04385 1.06205 1.06411 1.07079 1.08545 1.09852 1.10001 1.11083 1.11275 1.12635 1.13770 1.14250 1.15495 1.18025 1.18159 1.18894 1.21349 1.22067 1.23512 1.24238 1.25578 1.26160 1.27437 1.27734 1.28871 1.30343 1.31426 1.31987 1.32677 1.34617 1.37454 1.39927 1.41841 1.44240 1.46619 1.47780 1.48006 1.48619 1.50321 1.51122 1.51958 1.53139 1.54358 1.55219 1.55765 1.55872 1.56364 1.56840 1.57182 1.58269 1.59083 1.59428 1.60959 1.61515 1.62474 1.62884 1.63295 1.63779 1.64728 1.65579 1.66011 1.66474 1.66827 1.68264 1.68921 1.69508 1.69956 1.71007 1.71568 1.71844 1.73280 1.74108 1.74823 1.75409 1.77224 1.77678 1.78579 1.78743 1.80402 1.80605 1.81862 1.83801 1.84760 1.85806 1.86822 1.87367 1.88090 1.88806 1.89633 1.91382 1.91742 1.92676 1.93292 1.93445 1.95271 1.95848 1.96698 1.97845 1.99057 1.99183 1.99904 2.01579 2.03633 2.04866 2.06552 2.07025 2.07829 2.09079 2.10100 2.10397 2.11392 2.14826 2.18151 2.18724 2.20673 2.21320 2.24445 2.27725 2.28518 2.29543 2.30119 2.31369 2.33305 2.34678 2.35338 2.36776 2.39684 2.42922 2.43079 2.46632 2.47772 2.48069 2.50751 2.51047 2.51658 2.52400 2.53893 2.55003 2.55874 2.57264 2.58295 2.59474 2.61573 2.61700 2.62657 2.64425 2.65698 2.65815 2.67208 2.69488 2.70381 2.71757 2.72973 2.73853 2.74351 2.74852 2.75755 2.77470 2.77763 2.78078 2.79585 2.79892 2.80542 2.81947 2.83378 2.84771 2.85382 2.86990 2.87181 2.87366 2.88283 2.89952 2.91784 2.92862 2.93258 2.93476 2.94717 2.96288 2.97347 2.97835 2.98753 2.99986 3.03665 3.08202 3.09734 3.12182 3.17049 3.18443 3.20224 3.23008 3.23681 3.29535 3.32687 3.33540 3.34489 3.37187 3.40084 3.42155 3.45200 3.46735 3.53990 3.54795 3.62349 3.64230 3.69095 3.80236 3.81351 3.82244 3.82485 3.83069 3.83175 3.84496 3.85178 3.87078 3.93471 3.93887 3.98080 4.01859 4.02296 4.03784 4.06756 4.07825 4.16811 4.20485 4.23208 4.24892 4.32549 4.60541 4.82754 4.87698 4.93177 5.09247 5.10718 5.12535 5.15989 5.18934 5.24257 5.46302 5.51194 5.66281 5.82880 7.16795 7.93352 7.98091 13.95561 13.99122 14.04180 17.34973 17.35055 17.36276 17.45133 17.48739 17.51562 23.62957 23.84201 23.85947 23.87692 23.90518 23.92930 23.94996 23.97759 24.00178 24.03110 24.08863 24.17355 35.45820 35.49495 35.68851 49.90480 49.92663 50.05065 163.30136 189.12686 189.17801 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 S S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.259838 -0.300495 -0.366754 -0.078213 0.022360 -0.371098 0.215005 0.182188 -0.225807 -0.613768 1.402855 -0.260683 -0.548652 -0.502872 -0.212527 0.000597 -0.187369 -0.223516 -0.165878 -0.644832 -0.518298 0.263853 0.287572 0.179127 0.179100 0.209197 0.201542 0.199266 0.215494 0.181533 0.181818 0.173046 0.187735 0.178395 0.172428 0.166843 0.160969 -0.00000 -8.1825 4.5848 1.8163 9.5536 -139.3527 -151.7271 -139.0375 8.6887 -17.9133 0.9864 4.0197 -8.3547 4.3350 8.6887 -17.9133 0.9864 -193.3333 57.7877 -23.2393 11.3826 58.4265 28.0596 -9.8691 -3.3535 28.0153 11.7342 -5455.0779 -1975.2092 -1636.6336 145.1315 -333.5094 74.7642 2.3229 -63.7538 22.1757 -1204.6277 -1271.9935 -634.7979 36.7806 -62.1895 6.1200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Azinphos-ethyl CONF358 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1994.9864492 RMSD=5.687e-09 Dipole=-3.0714272,-0.5854007,2.0859931 Quadrupole=-3.809985,7.5928992,-3.7829141,13.467581,0.7715916,-4.8351588 PG=C01 [X(C12H16N3O3P1S2)] 0 1.5206339127 0.6407803088 -2.0972828121 0 3.8875541167 -1.0172343109 -0.3875880164 0 2.2105890862 -0.0286633051 -0.2146655794 0 1.0018259771 -0.8236120417 0.4994162776 0 2.2118203267 1.3288153984 0.6361482737 0 -1.6893448714 -0.1300121998 -2.5423443204 0 -0.9222837716 1.1736964103 -0.8310495149 0 -0.9339978814 1.6321173295 0.4636761754 0 -1.7298040267 1.1377715748 1.3051298459 0 0.1122563423 1.7736021257 -1.6502409761 0 -2.6267510563 -0.4149465525 -0.3591949612 0 -1.7499919806 0.1777563455 -1.3539553269 0 -2.5842979351 0.0978751683 0.9495506122 0 -3.4757462713 -1.4851726869 -0.6672013319 0 -3.4030509676 -0.4510111202 1.9479255696 0 0.5946104112 -2.1770553982 0.1088943767 0 2.3788700532 1.3368595339 2.0991057053 0 -4.2727270265 -2.028268047 0.3269859951 0 -4.2379131464 -1.5085869368 1.6327392287 0 -0.2158280859 -2.7582470244 1.2424615176 0 2.3528909981 2.7803731065 2.5374215149 0 -0.2966154837 2.0723953216 -2.6139977399 0 0.4979905711 2.6356628353 -1.1157549835 0 -3.4932683068 -1.8769830393 -1.6760986237 0 -3.3581507561 -0.0441367005 2.95057523 0 0.0109471583 -2.0960734939 -0.8105033369 0 1.4909807271 -2.7691964703 -0.0860144412 0 1.560577834 0.761824348 2.5344957986 0 3.3296613081 0.8545146787 2.3358688157 0 -4.9280632036 -2.8600456872 0.0986289346 0 -4.8683076964 -1.9432686355 2.3991492842 0 0.3862656804 -2.8295811416 2.1513089099 0 -1.0997264174 -2.1528836701 1.4479793681 0 -0.5444312762 -3.7631290268 0.9637067971 0 2.4733148595 2.8258101784 3.6232017766 0 3.1672738755 3.3425019828 2.0745298556 0 1.4013227621 3.2475162292 2.2738258246 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C12H16N3O3PS2)] 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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5206,.6408,-2.0973;3.8876,-1.0172,-.3876;2.2106,-.0287,-.2147;1.0018,-.8236,.4994;2.2118,1.3288,.6361;-1.6893,-.13,-2.5423;-.9223,1.1737,-.831;-.934,1.6321,.4637;-1.7298,1.1378,1.3051;.1123,1.7736,-1.6502;-2.6268,-.4149,-.3592;-1.75,.1778,-1.354;-2.5843,.0979,.9496;-3.4757,-1.4852,-.6672;-3.4031,-.451,1.9479;.5946,-2.1771,.1089;2.3789,1.3369,2.0991;-4.2727,-2.0283,.327;-4.2379,-1.5086,1.6327;-.2158,-2.7582,1.2425;2.3529,2.7804,2.5374;-.2966,2.0724,-2.614;.498,2.6357,-1.1158;-3.4933,-1.877,-1.6761;-3.3582,-.0441,2.9506;.0109,-2.0961,-.8105;1.491,-2.7692,-.086;1.5606,.7618,2.5345;3.3297,.8545,2.3359;-4.9281,-2.86,.0986;-4.8683,-1.9433,2.3991;.3863,-2.8296,2.1513;-1.0997,-2.1529,1.448;-.5444,-3.7631,.9637;2.4733,2.8258,3.6232;3.1673,3.3425,2.0745;1.4013,3.2475,2.2738; 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 Azinphos-ethyl CONF358 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 32 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 603 A 582 A 582 926 603 90 90 2318.8476134836 37 37 37 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 -0.0481164003 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.357734 0.000000 2.113869 1.954325 0.000000 3.025963 3.025177 1.613371 0.000000 2.902202 3.059423 1.602072 2.472999 0.000000 3.331091 6.044166 4.542889 4.120169 5.239283 0.000000 2.802712 5.303902 3.411816 3.075968 3.464006 2.283981 0.000000 3.683270 5.566963 3.620327 3.127187 3.165108 3.565362 1.373536 0.000000 4.731676 6.250125 4.381443 3.458034 4.002554 4.051169 2.283997 1.259257 0.000000 1.861897 4.861680 3.116414 3.486815 3.135854 2.768639 1.449564 2.362903 3.540012 0.000000 4.619124 6.542150 4.854891 3.751105 5.238625 2.392919 2.377318 2.780827 2.446513 3.736135 0.000000 3.385841 5.843269 4.126353 3.465577 4.580546 1.229092 1.396577 2.466738 2.827149 2.470319 1.452429 0.000000 5.140856 6.701961 4.935823 3.729885 4.961470 3.611953 2.662747 2.305095 1.392114 4.103460 1.406273 2.451242 0.000000 5.615036 7.383451 5.887327 4.674111 6.478091 2.922987 3.690068 4.178141 3.717289 4.945679 1.400373 2.493029 2.431997 0.000000 6.465168 7.676468 6.030600 4.651876 6.034511 4.816882 4.064060 3.555087 2.395239 5.500281 2.434491 3.745714 1.402992 2.813123 0.000000 3.696611 3.526352 2.707705 1.466336 3.896729 4.054122 3.796314 4.119746 4.221606 4.351427 3.701527 3.630734 3.998433 4.201051 4.726792 0.000000 4.339444 3.741862 2.691934 3.020413 1.472486 6.343906 4.417018 3.706333 4.189420 4.402940 5.845366 5.505874 5.243052 7.063487 6.053920 4.414988 0.000000 6.823777 8.253665 6.806261 5.413117 7.308553 4.302359 4.776933 4.956230 4.176964 6.131209 2.404763 3.749173 2.785474 1.385113 2.423122 4.874492 7.662130 0.000000 7.189834 8.387274 6.869226 5.404487 7.116397 5.082026 4.925271 4.706016 3.660758 6.361973 2.785623 4.237198 2.404560 2.423050 1.383764 5.110992 7.217748 1.405799 0.000000 5.071743 4.746149 3.932092 2.403666 4.792199 4.837729 4.500967 4.516367 4.180312 5.386374 3.724099 4.208938 3.721946 3.986803 3.997425 1.509824 4.923027 4.222487 4.229791 0.000000 5.172136 5.033159 3.935088 4.355175 2.396197 7.114354 4.965358 4.052474 4.570020 4.854951 6.587662 6.224956 5.838918 7.901740 6.627233 5.793565 1.508816 8.479851 7.915322 6.241118 0.000000 2.370424 5.657737 4.056762 4.445914 4.172363 2.606804 2.092373 3.173669 4.276343 1.088706 4.086629 2.699938 4.672376 5.152978 6.068663 5.125062 5.469239 6.424507 6.811170 6.181740 5.835944 0.000000 2.447193 5.036172 3.292961 3.850871 2.777450 3.803755 2.058053 2.356331 3.614890 1.085180 4.431999 3.339382 4.495148 5.742218 5.842244 4.967027 3.944607 6.825943 6.867154 5.930007 4.099670 1.787009 0.000000 5.626344 7.541616 6.171391 5.103756 6.940581 2.656394 4.078077 4.841724 4.591979 5.131009 2.150032 2.713806 3.408860 1.082449 3.895521 4.470682 7.685243 2.154714 3.411542 4.476185 8.580344 5.166801 6.050463 0.000000 7.053547 8.036821 6.405455 5.062130 6.185964 5.741468 4.660177 3.856295 2.599213 6.042798 3.409842 4.600478 2.150143 3.895988 1.082991 5.314961 5.962010 3.414154 2.157612 4.489793 6.384712 6.694563 6.211779 4.978322 0.000000 3.380137 4.046089 3.076952 2.077712 4.320475 3.123406 3.400403 4.051649 4.238381 3.961037 3.160272 2.926867 3.827074 3.542706 4.687275 1.092022 5.085068 4.432645 4.936334 2.169001 6.361842 4.552287 4.766521 3.616183 5.450411 0.000000 3.959043 2.983937 2.836355 2.089809 4.223130 4.807632 4.682449 5.055121 5.251013 4.998470 4.751088 4.560275 5.089243 5.162836 5.784673 1.091833 4.735271 5.825794 6.112567 2.162907 6.198631 5.746931 5.590966 5.307273 6.337263 1.780022 0.000000 4.633532 4.137444 2.933475 2.639576 2.085502 6.093577 4.202515 3.356875 3.532604 4.542395 5.224171 5.140142 4.486967 6.376866 5.143214 3.931113 1.090794 6.832654 6.292093 4.149201 2.168481 5.627944 4.238478 7.087579 5.001658 4.664542 4.397730 0.000000 4.792817 3.351404 2.921909 3.406976 2.088918 7.068004 5.311336 4.721076 5.171155 5.204372 6.659861 6.314719 6.121217 7.797829 6.869084 4.650842 1.092116 8.375103 7.959072 5.178618 2.168786 6.255741 4.806720 8.373131 6.775859 5.442379 4.730491 1.782611 0.000000 7.659211 9.019283 7.686042 6.282617 8.295386 4.991705 5.760351 6.022072 5.259948 7.066404 3.388827 4.630160 3.868669 2.141494 3.398383 5.564756 8.660669 1.083267 2.157833 4.850142 9.527556 7.289556 7.817903 2.484896 4.304366 5.079764 6.422342 7.820093 9.327015 0.000000 8.228839 9.235181 7.785147 6.270653 7.996432 6.149151 5.976685 5.657582 4.532096 7.417460 3.868954 5.320567 3.388850 3.398762 2.139489 5.928187 7.960581 2.157731 1.083388 4.862888 8.630042 7.884007 7.881518 4.301485 2.488242 5.842290 6.877408 6.976132 8.662465 2.477185 0.000000 5.601851 4.689309 4.095257 2.670501 4.787549 5.798811 5.160716 4.949541 4.575331 5.976300 4.605579 5.088669 4.340331 4.966545 4.478603 2.154218 4.618704 5.067195 4.837041 1.092524 5.957204 6.870506 6.368287 5.532384 4.734784 3.074285 2.495928 3.797899 4.719132 5.697062 5.334559 0.000000 5.219170 5.434333 4.270233 2.661439 4.873155 4.512465 4.036285 3.914403 3.353478 5.146374 2.935662 3.702103 2.741952 3.250430 2.907167 2.159748 4.970202 3.367505 3.208967 1.090861 6.119189 5.915879 5.661767 3.945254 3.435853 2.517453 3.073230 4.093075 5.426994 4.120314 3.892412 1.777854 0.000000 5.747049 5.385947 4.787999 3.353690 5.799320 5.177138 5.266514 5.432355 5.053761 6.157869 4.158900 4.728162 4.366762 4.054819 4.484475 2.131607 5.987045 4.161171 4.378627 1.093376 7.327242 6.849433 6.808476 4.384263 5.069080 2.497066 2.496541 5.231983 6.181752 4.558525 4.905945 1.774291 1.770808 0.000000 6.197249 5.731972 4.790226 5.024102 3.351397 8.004910 5.839514 4.797633 5.088137 5.872899 7.236896 7.044189 6.337940 8.507847 6.933670 6.395979 2.132783 8.940704 8.233439 6.639361 1.093382 6.866062 5.137682 9.262773 6.534142 7.067244 6.784347 2.505675 2.505307 9.976571 8.839787 6.205296 6.502739 7.719704 0.000000 5.235909 5.058471 4.185740 4.952439 2.652690 7.547226 5.465399 4.726594 5.425328 5.066409 7.322033 6.778616 6.698788 8.657554 7.587881 6.399049 2.155177 9.340915 8.863692 7.025443 1.092464 5.966070 4.219314 9.255974 7.403914 6.918375 6.695578 3.074563 2.506940 10.387987 9.623685 6.770119 6.985637 8.093249 1.773960 0.000000 5.090766 5.608259 4.192953 4.458947 2.649586 6.644954 4.397741 3.367474 3.897865 4.385478 6.047463 5.702193 5.249678 7.404984 6.071847 5.896074 2.153308 7.988675 7.404896 6.304608 1.092331 5.306102 3.560847 8.112917 5.826282 6.324570 6.463568 2.504391 3.073889 9.060625 8.140529 6.162505 6.008460 7.392666 1.774209 1.779698 0.000000 C12H16N3O3PS2 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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.742,-1.7225,-1.1903;3.5693,-1.0609,1.5478;2.1648,-.3696,.3779;.7705,-.0028,1.1022;2.4437,.9878,-.4259;-1.5342,-2.2615,-1.4596;-.5655,-.203,-1.6613;-.5313,1.1597,-1.4927;-1.4602,1.747,-.8778;.6189,-.7387,-2.3027;-2.6156,-.3704,-.4694;-1.5777,-1.0571,-1.2183;-2.5167,1.0253,-.3293;-3.6762,-1.0631,.1276;-3.4882,1.7309,.3966;.0764,-.9207,2.0109;2.5377,2.2932,.2489;-4.625,-.3601,.8517;-4.5318,1.0365,.9828;-.9011,-.1086,2.8262;2.8301,3.3201,-.8172;.3381,-1.4471,-3.0803;1.17,.0944,-2.7267;-3.7369,-2.1384,.0201;-3.3971,2.8055,.4946;-.4274,-1.6739,1.4014;.8171,-1.41,2.6465;1.5875,2.4823,.7501;3.3364,2.2358,.9916;-5.4455,-.8888,1.3216;-5.2825,1.5723,1.5511;-.3767,.6383,3.4269;-1.6271,.3953,2.1867;-1.4425,-.7784,3.4997;2.9058,4.3064,-.3514;3.7748,3.1009,-1.3202;2.0284,3.3468,-1.5586; 0.4008875 0.1845092 0.1790068 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= 582 RedAO= T EigKep= 1.04D-06 NBF= 582 NBsUse= 581 1.00D-06 EigRej= 7.73D-07 NBFU= 581 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= 597 597 597 597 597 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1994.98644915071 -1994.98644915079 -0.000000000082 -1994.98644915 2 1.989830456871e+03 -9.343231964310e+03 3.039606974214e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414838983 LenY= 1414474771 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 3.9353 315.06 0.0106 0.000 86 91 0.14542 87 91 -0.11918 90 91 0.67331 -1994.84182994 2 Singlet-A 3.9592 313.15 0.0091 0.000 85 91 0.11032 86 91 -0.28384 87 91 0.59538 90 91 0.18666 3 Singlet-A 4.1523 298.59 0.0740 0.000 89 91 0.68695 4 Singlet-A 4.3411 285.61 0.0222 0.000 87 92 0.16286 88 91 0.41133 90 92 0.52657 5 Singlet-A 4.3672 283.90 0.1113 0.000 85 91 0.14719 85 92 0.10880 86 91 0.12132 87 92 -0.14343 88 91 0.49066 88 92 -0.12866 90 92 -0.37008 6 Singlet-A 4.4519 278.50 0.0187 0.000 85 91 -0.29571 86 91 -0.30130 87 92 -0.16937 88 91 0.16849 88 92 0.36045 89 92 0.32147 7 Singlet-A 4.5150 274.61 0.0067 0.000 86 92 -0.20285 87 92 0.59126 89 92 0.14693 90 92 -0.23143 8 Singlet-A 4.6002 269.52 0.0044 0.000 85 91 -0.31590 86 91 0.46575 87 91 0.31523 89 92 0.22772 9 Singlet-A 4.6474 266.78 0.0271 0.000 85 91 0.27303 88 92 -0.29706 89 92 0.55610 10 Singlet-A 4.9077 252.63 0.0834 0.000 82 91 -0.14463 84 91 0.11117 85 91 0.40549 86 91 0.20075 88 92 0.47033 PT24682.300S 2024-09-17T21:48:59.000 -88.87227 -88.81805 -77.19914 -19.16486 -19.16442 -19.12408 -14.42209 -14.41962 -14.37799 -10.30999 -10.25749 -10.23709 -10.23186 -10.23081 -10.21350 -10.19844 -10.19706 -10.19632 -10.19593 -10.16066 -10.15930 -7.95890 -7.90590 -6.68115 -5.92275 -5.91889 -5.91272 -5.87027 -5.86274 -5.86232 -4.84336 -4.84286 -4.84128 -1.11494 -1.08649 -1.06377 -1.04285 -0.96205 -0.89087 -0.81737 -0.80818 -0.79213 -0.77283 -0.76267 -0.73743 -0.71329 -0.70296 -0.66137 -0.64281 -0.63128 -0.62970 -0.59256 -0.57350 -0.55201 -0.53118 -0.52792 -0.51195 -0.49614 -0.48719 -0.48532 -0.47844 -0.46414 -0.46098 -0.45148 -0.45006 -0.43818 -0.42930 -0.41683 -0.40990 -0.40411 -0.40128 -0.39505 -0.38795 -0.38383 -0.37731 -0.37243 -0.36808 -0.36450 -0.35207 -0.34646 -0.32260 -0.31330 -0.31207 -0.31001 -0.28483 -0.28114 -0.27561 -0.26582 -0.25776 -0.25101 -0.08626 -0.07097 -0.02045 -0.01097 -0.00817 0.00350 0.01240 0.01404 0.01814 0.02142 0.02846 0.03084 0.03392 0.03889 0.04065 0.04122 0.04934 0.05245 0.05314 0.05475 0.06143 0.06562 0.06996 0.07277 0.07693 0.07982 0.08189 0.08410 0.08689 0.09025 0.09386 0.09546 0.10239 0.10537 0.11009 0.11265 0.11512 0.12004 0.12313 0.12447 0.12633 0.13042 0.13571 0.13735 0.14144 0.14623 0.15054 0.15206 0.15439 0.15778 0.16239 0.16558 0.16805 0.16920 0.17158 0.17589 0.17809 0.18084 0.18285 0.18703 0.18955 0.19604 0.19766 0.19816 0.20133 0.20353 0.20478 0.21064 0.21201 0.21487 0.21976 0.22230 0.22397 0.22595 0.22967 0.23342 0.23617 0.23655 0.23859 0.24393 0.24883 0.24950 0.25574 0.25888 0.26362 0.26424 0.26821 0.26971 0.27141 0.27242 0.27677 0.28227 0.28473 0.29055 0.29607 0.29773 0.30362 0.30549 0.31027 0.31177 0.31577 0.31793 0.32322 0.32635 0.32837 0.33522 0.34071 0.34389 0.34908 0.35118 0.35470 0.35785 0.36280 0.36503 0.37030 0.37260 0.37653 0.38053 0.38307 0.39827 0.40129 0.40184 0.40824 0.41772 0.42401 0.43690 0.43815 0.44709 0.45750 0.46095 0.46304 0.47518 0.48612 0.49016 0.49938 0.50763 0.52190 0.52650 0.53109 0.54369 0.55244 0.55539 0.55749 0.55931 0.56788 0.57370 0.58233 0.58831 0.59696 0.60874 0.61303 0.61544 0.62479 0.63237 0.63603 0.63767 0.64555 0.64849 0.65718 0.65969 0.67265 0.67658 0.68036 0.68358 0.69046 0.69673 0.69959 0.70571 0.71699 0.72000 0.72274 0.72716 0.72993 0.73694 0.74207 0.74772 0.75574 0.76198 0.76993 0.77457 0.78205 0.79277 0.79568 0.80600 0.82247 0.82552 0.83293 0.83858 0.84402 0.84717 0.85524 0.85719 0.86096 0.87016 0.87463 0.88045 0.88490 0.89343 0.90647 0.91484 0.91966 0.92166 0.92923 0.93710 0.94228 0.95495 0.96149 0.97496 0.98544 0.98766 0.99196 0.99998 1.00952 1.01977 1.02743 1.03560 1.03767 1.04385 1.06205 1.06411 1.07079 1.08545 1.09852 1.10001 1.11083 1.11275 1.12635 1.13770 1.14250 1.15495 1.18025 1.18159 1.18894 1.21349 1.22067 1.23512 1.24238 1.25578 1.26160 1.27437 1.27734 1.28871 1.30343 1.31426 1.31987 1.32677 1.34617 1.37454 1.39927 1.41841 1.44240 1.46619 1.47780 1.48006 1.48619 1.50321 1.51122 1.51958 1.53139 1.54358 1.55219 1.55765 1.55872 1.56364 1.56840 1.57182 1.58269 1.59083 1.59428 1.60959 1.61515 1.62474 1.62884 1.63295 1.63779 1.64728 1.65579 1.66011 1.66474 1.66827 1.68264 1.68921 1.69508 1.69956 1.71007 1.71568 1.71844 1.73280 1.74108 1.74823 1.75409 1.77224 1.77678 1.78579 1.78743 1.80402 1.80605 1.81862 1.83801 1.84760 1.85806 1.86822 1.87367 1.88090 1.88806 1.89633 1.91382 1.91742 1.92676 1.93292 1.93445 1.95271 1.95848 1.96698 1.97845 1.99057 1.99183 1.99904 2.01579 2.03633 2.04866 2.06552 2.07025 2.07829 2.09079 2.10100 2.10397 2.11392 2.14826 2.18151 2.18724 2.20673 2.21320 2.24445 2.27725 2.28518 2.29543 2.30119 2.31369 2.33305 2.34678 2.35338 2.36776 2.39684 2.42922 2.43079 2.46632 2.47772 2.48069 2.50751 2.51047 2.51658 2.52400 2.53893 2.55003 2.55874 2.57264 2.58295 2.59474 2.61573 2.61700 2.62657 2.64425 2.65698 2.65815 2.67208 2.69488 2.70381 2.71757 2.72973 2.73853 2.74351 2.74852 2.75755 2.77470 2.77763 2.78078 2.79585 2.79892 2.80542 2.81947 2.83378 2.84771 2.85382 2.86990 2.87181 2.87366 2.88283 2.89952 2.91784 2.92862 2.93258 2.93476 2.94717 2.96288 2.97347 2.97835 2.98753 2.99986 3.03665 3.08202 3.09734 3.12182 3.17049 3.18443 3.20224 3.23008 3.23681 3.29535 3.32687 3.33540 3.34489 3.37187 3.40084 3.42155 3.45200 3.46735 3.53990 3.54795 3.62349 3.64230 3.69095 3.80236 3.81351 3.82244 3.82485 3.83069 3.83175 3.84496 3.85178 3.87078 3.93471 3.93887 3.98080 4.01859 4.02296 4.03784 4.06756 4.07825 4.16811 4.20485 4.23208 4.24892 4.32549 4.60541 4.82754 4.87698 4.93177 5.09247 5.10718 5.12535 5.15989 5.18934 5.24257 5.46302 5.51194 5.66281 5.82880 7.16795 7.93352 7.98091 13.95561 13.99122 14.04180 17.34973 17.35055 17.36276 17.45133 17.48739 17.51562 23.62957 23.84201 23.85947 23.87692 23.90518 23.92930 23.94996 23.97759 24.00178 24.03110 24.08863 24.17355 35.45820 35.49495 35.68851 49.90480 49.92663 50.05065 163.30136 189.12686 189.17801 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 S S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.259838 -0.300495 -0.366754 -0.078213 0.022360 -0.371098 0.215005 0.182188 -0.225807 -0.613768 1.402855 -0.260683 -0.548652 -0.502872 -0.212527 0.000597 -0.187369 -0.223516 -0.165878 -0.644832 -0.518298 0.263853 0.287572 0.179127 0.179100 0.209197 0.201542 0.199266 0.215494 0.181533 0.181818 0.173046 0.187735 0.178395 0.172428 0.166843 0.160969 -0.00000 -8.1825 4.5848 1.8163 9.5536 -139.3527 -151.7271 -139.0375 8.6887 -17.9133 0.9864 4.0197 -8.3547 4.3350 8.6887 -17.9133 0.9864 -193.3333 57.7877 -23.2393 11.3826 58.4265 28.0596 -9.8691 -3.3535 28.0153 11.7342 -5455.0779 -1975.2092 -1636.6336 145.1315 -333.5094 74.7642 2.3229 -63.7538 22.1757 -1204.6277 -1271.9935 -634.7979 36.7806 -62.1895 6.1200 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Azinphos-ethyl CONF358 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1994.9864492 RMSD=5.692e-09 PG=C01 [X(C12H16N3O3P1S2)] 0 1.5206339127 0.6407803088 -2.0972828121 0 3.8875541167 -1.0172343109 -0.3875880164 0 2.2105890862 -0.0286633051 -0.2146655794 0 1.0018259771 -0.8236120417 0.4994162776 0 2.2118203267 1.3288153984 0.6361482737 0 -1.6893448714 -0.1300121998 -2.5423443204 0 -0.9222837716 1.1736964103 -0.8310495149 0 -0.9339978814 1.6321173295 0.4636761754 0 -1.7298040267 1.1377715748 1.3051298459 0 0.1122563423 1.7736021257 -1.6502409761 0 -2.6267510563 -0.4149465525 -0.3591949612 0 -1.7499919806 0.1777563455 -1.3539553269 0 -2.5842979351 0.0978751683 0.9495506122 0 -3.4757462713 -1.4851726869 -0.6672013319 0 -3.4030509676 -0.4510111202 1.9479255696 0 0.5946104112 -2.1770553982 0.1088943767 0 2.3788700532 1.3368595339 2.0991057053 0 -4.2727270265 -2.028268047 0.3269859951 0 -4.2379131464 -1.5085869368 1.6327392287 0 -0.2158280859 -2.7582470244 1.2424615176 0 2.3528909981 2.7803731065 2.5374215149 0 -0.2966154837 2.0723953216 -2.6139977399 0 0.4979905711 2.6356628353 -1.1157549835 0 -3.4932683068 -1.8769830393 -1.6760986237 0 -3.3581507561 -0.0441367005 2.95057523 0 0.0109471583 -2.0960734939 -0.8105033369 0 1.4909807271 -2.7691964703 -0.0860144412 0 1.560577834 0.761824348 2.5344957986 0 3.3296613081 0.8545146787 2.3358688157 0 -4.9280632036 -2.8600456872 0.0986289346 0 -4.8683076964 -1.9432686355 2.3991492842 0 0.3862656804 -2.8295811416 2.1513089099 0 -1.0997264174 -2.1528836701 1.4479793681 0 -0.5444312762 -3.7631290268 0.9637067971 0 2.4733148595 2.8258101784 3.6232017766 0 3.1672738755 3.3425019828 2.0745298556 0 1.4013227621 3.2475162292 2.2738258246 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C12H16N3O3PS2)] 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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5206,.6408,-2.0973;3.8876,-1.0172,-.3876;2.2106,-.0287,-.2147;1.0018,-.8236,.4994;2.2118,1.3288,.6361;-1.6893,-.13,-2.5423;-.9223,1.1737,-.831;-.934,1.6321,.4637;-1.7298,1.1378,1.3051;.1123,1.7736,-1.6502;-2.6268,-.4149,-.3592;-1.75,.1778,-1.354;-2.5843,.0979,.9496;-3.4757,-1.4852,-.6672;-3.4031,-.451,1.9479;.5946,-2.1771,.1089;2.3789,1.3369,2.0991;-4.2727,-2.0283,.327;-4.2379,-1.5086,1.6327;-.2158,-2.7582,1.2425;2.3529,2.7804,2.5374;-.2966,2.0724,-2.614;.498,2.6357,-1.1158;-3.4933,-1.877,-1.6761;-3.3582,-.0441,2.9506;.0109,-2.0961,-.8105;1.491,-2.7692,-.086;1.5606,.7618,2.5345;3.3297,.8545,2.3359;-4.9281,-2.86,.0986;-4.8683,-1.9433,2.3991;.3863,-2.8296,2.1513;-1.0997,-2.1529,1.448;-.5444,-3.7631,.9637;2.4733,2.8258,3.6232;3.1673,3.3425,2.0745;1.4013,3.2475,2.2738; 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 Azinphos-ethyl CONF358 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 32 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1113 A 987 A 987 1436 1113 90 90 2318.8476134836 37 37 37 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 -0.0481164003 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.357734 0.000000 2.113869 1.954325 0.000000 3.025963 3.025177 1.613371 0.000000 2.902202 3.059423 1.602072 2.472999 0.000000 3.331091 6.044166 4.542889 4.120169 5.239283 0.000000 2.802712 5.303902 3.411816 3.075968 3.464006 2.283981 0.000000 3.683270 5.566963 3.620327 3.127187 3.165108 3.565362 1.373536 0.000000 4.731676 6.250125 4.381443 3.458034 4.002554 4.051169 2.283997 1.259257 0.000000 1.861897 4.861680 3.116414 3.486815 3.135854 2.768639 1.449564 2.362903 3.540012 0.000000 4.619124 6.542150 4.854891 3.751105 5.238625 2.392919 2.377318 2.780827 2.446513 3.736135 0.000000 3.385841 5.843269 4.126353 3.465577 4.580546 1.229092 1.396577 2.466738 2.827149 2.470319 1.452429 0.000000 5.140856 6.701961 4.935823 3.729885 4.961470 3.611953 2.662747 2.305095 1.392114 4.103460 1.406273 2.451242 0.000000 5.615036 7.383451 5.887327 4.674111 6.478091 2.922987 3.690068 4.178141 3.717289 4.945679 1.400373 2.493029 2.431997 0.000000 6.465168 7.676468 6.030600 4.651876 6.034511 4.816882 4.064060 3.555087 2.395239 5.500281 2.434491 3.745714 1.402992 2.813123 0.000000 3.696611 3.526352 2.707705 1.466336 3.896729 4.054122 3.796314 4.119746 4.221606 4.351427 3.701527 3.630734 3.998433 4.201051 4.726792 0.000000 4.339444 3.741862 2.691934 3.020413 1.472486 6.343906 4.417018 3.706333 4.189420 4.402940 5.845366 5.505874 5.243052 7.063487 6.053920 4.414988 0.000000 6.823777 8.253665 6.806261 5.413117 7.308553 4.302359 4.776933 4.956230 4.176964 6.131209 2.404763 3.749173 2.785474 1.385113 2.423122 4.874492 7.662130 0.000000 7.189834 8.387274 6.869226 5.404487 7.116397 5.082026 4.925271 4.706016 3.660758 6.361973 2.785623 4.237198 2.404560 2.423050 1.383764 5.110992 7.217748 1.405799 0.000000 5.071743 4.746149 3.932092 2.403666 4.792199 4.837729 4.500967 4.516367 4.180312 5.386374 3.724099 4.208938 3.721946 3.986803 3.997425 1.509824 4.923027 4.222487 4.229791 0.000000 5.172136 5.033159 3.935088 4.355175 2.396197 7.114354 4.965358 4.052474 4.570020 4.854951 6.587662 6.224956 5.838918 7.901740 6.627233 5.793565 1.508816 8.479851 7.915322 6.241118 0.000000 2.370424 5.657737 4.056762 4.445914 4.172363 2.606804 2.092373 3.173669 4.276343 1.088706 4.086629 2.699938 4.672376 5.152978 6.068663 5.125062 5.469239 6.424507 6.811170 6.181740 5.835944 0.000000 2.447193 5.036172 3.292961 3.850871 2.777450 3.803755 2.058053 2.356331 3.614890 1.085180 4.431999 3.339382 4.495148 5.742218 5.842244 4.967027 3.944607 6.825943 6.867154 5.930007 4.099670 1.787009 0.000000 5.626344 7.541616 6.171391 5.103756 6.940581 2.656394 4.078077 4.841724 4.591979 5.131009 2.150032 2.713806 3.408860 1.082449 3.895521 4.470682 7.685243 2.154714 3.411542 4.476185 8.580344 5.166801 6.050463 0.000000 7.053547 8.036821 6.405455 5.062130 6.185964 5.741468 4.660177 3.856295 2.599213 6.042798 3.409842 4.600478 2.150143 3.895988 1.082991 5.314961 5.962010 3.414154 2.157612 4.489793 6.384712 6.694563 6.211779 4.978322 0.000000 3.380137 4.046089 3.076952 2.077712 4.320475 3.123406 3.400403 4.051649 4.238381 3.961037 3.160272 2.926867 3.827074 3.542706 4.687275 1.092022 5.085068 4.432645 4.936334 2.169001 6.361842 4.552287 4.766521 3.616183 5.450411 0.000000 3.959043 2.983937 2.836355 2.089809 4.223130 4.807632 4.682449 5.055121 5.251013 4.998470 4.751088 4.560275 5.089243 5.162836 5.784673 1.091833 4.735271 5.825794 6.112567 2.162907 6.198631 5.746931 5.590966 5.307273 6.337263 1.780022 0.000000 4.633532 4.137444 2.933475 2.639576 2.085502 6.093577 4.202515 3.356875 3.532604 4.542395 5.224171 5.140142 4.486967 6.376866 5.143214 3.931113 1.090794 6.832654 6.292093 4.149201 2.168481 5.627944 4.238478 7.087579 5.001658 4.664542 4.397730 0.000000 4.792817 3.351404 2.921909 3.406976 2.088918 7.068004 5.311336 4.721076 5.171155 5.204372 6.659861 6.314719 6.121217 7.797829 6.869084 4.650842 1.092116 8.375103 7.959072 5.178618 2.168786 6.255741 4.806720 8.373131 6.775859 5.442379 4.730491 1.782611 0.000000 7.659211 9.019283 7.686042 6.282617 8.295386 4.991705 5.760351 6.022072 5.259948 7.066404 3.388827 4.630160 3.868669 2.141494 3.398383 5.564756 8.660669 1.083267 2.157833 4.850142 9.527556 7.289556 7.817903 2.484896 4.304366 5.079764 6.422342 7.820093 9.327015 0.000000 8.228839 9.235181 7.785147 6.270653 7.996432 6.149151 5.976685 5.657582 4.532096 7.417460 3.868954 5.320567 3.388850 3.398762 2.139489 5.928187 7.960581 2.157731 1.083388 4.862888 8.630042 7.884007 7.881518 4.301485 2.488242 5.842290 6.877408 6.976132 8.662465 2.477185 0.000000 5.601851 4.689309 4.095257 2.670501 4.787549 5.798811 5.160716 4.949541 4.575331 5.976300 4.605579 5.088669 4.340331 4.966545 4.478603 2.154218 4.618704 5.067195 4.837041 1.092524 5.957204 6.870506 6.368287 5.532384 4.734784 3.074285 2.495928 3.797899 4.719132 5.697062 5.334559 0.000000 5.219170 5.434333 4.270233 2.661439 4.873155 4.512465 4.036285 3.914403 3.353478 5.146374 2.935662 3.702103 2.741952 3.250430 2.907167 2.159748 4.970202 3.367505 3.208967 1.090861 6.119189 5.915879 5.661767 3.945254 3.435853 2.517453 3.073230 4.093075 5.426994 4.120314 3.892412 1.777854 0.000000 5.747049 5.385947 4.787999 3.353690 5.799320 5.177138 5.266514 5.432355 5.053761 6.157869 4.158900 4.728162 4.366762 4.054819 4.484475 2.131607 5.987045 4.161171 4.378627 1.093376 7.327242 6.849433 6.808476 4.384263 5.069080 2.497066 2.496541 5.231983 6.181752 4.558525 4.905945 1.774291 1.770808 0.000000 6.197249 5.731972 4.790226 5.024102 3.351397 8.004910 5.839514 4.797633 5.088137 5.872899 7.236896 7.044189 6.337940 8.507847 6.933670 6.395979 2.132783 8.940704 8.233439 6.639361 1.093382 6.866062 5.137682 9.262773 6.534142 7.067244 6.784347 2.505675 2.505307 9.976571 8.839787 6.205296 6.502739 7.719704 0.000000 5.235909 5.058471 4.185740 4.952439 2.652690 7.547226 5.465399 4.726594 5.425328 5.066409 7.322033 6.778616 6.698788 8.657554 7.587881 6.399049 2.155177 9.340915 8.863692 7.025443 1.092464 5.966070 4.219314 9.255974 7.403914 6.918375 6.695578 3.074563 2.506940 10.387987 9.623685 6.770119 6.985637 8.093249 1.773960 0.000000 5.090766 5.608259 4.192953 4.458947 2.649586 6.644954 4.397741 3.367474 3.897865 4.385478 6.047463 5.702193 5.249678 7.404984 6.071847 5.896074 2.153308 7.988675 7.404896 6.304608 1.092331 5.306102 3.560847 8.112917 5.826282 6.324570 6.463568 2.504391 3.073889 9.060625 8.140529 6.162505 6.008460 7.392666 1.774209 1.779698 0.000000 C12H16N3O3PS2 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 0 329.2504609999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;7;8;9;4;5;6;3;1;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nS0S0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.742,-1.7225,-1.1903;3.5693,-1.0609,1.5478;2.1648,-.3696,.3779;.7705,-.0028,1.1022;2.4437,.9878,-.4259;-1.5342,-2.2615,-1.4596;-.5655,-.203,-1.6613;-.5313,1.1597,-1.4927;-1.4602,1.747,-.8778;.6189,-.7387,-2.3027;-2.6156,-.3704,-.4694;-1.5777,-1.0571,-1.2183;-2.5167,1.0253,-.3293;-3.6762,-1.0631,.1276;-3.4882,1.7309,.3966;.0764,-.9207,2.0109;2.5377,2.2932,.2489;-4.625,-.3601,.8517;-4.5318,1.0365,.9828;-.9011,-.1086,2.8262;2.8301,3.3201,-.8172;.3381,-1.4471,-3.0803;1.17,.0944,-2.7267;-3.7369,-2.1384,.0201;-3.3971,2.8055,.4946;-.4274,-1.6739,1.4014;.8171,-1.41,2.6465;1.5875,2.4823,.7501;3.3364,2.2358,.9916;-5.4455,-.8888,1.3216;-5.2825,1.5723,1.5511;-.3767,.6383,3.4269;-1.6271,.3953,2.1867;-1.4425,-.7784,3.4997;2.9058,4.3064,-.3514;3.7748,3.1009,-1.3202;2.0284,3.3468,-1.5586; 0.4008875 0.1845092 0.1790068 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= 987 RedAO= T EigKep= 1.67D-06 NBF= 987 NBsUse= 984 1.00D-06 EigRej= 9.44D-07 NBFU= 984 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= 1095 1095 1095 1095 1095 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1994.99084349821 -1995.08212470534 -0.091281207126 -1995.07880681043 0.003317894907 -1995.08446768115 -0.005660870723 -1995.08454149983 -0.000073818678 -1995.08456051499 -0.000019015157 -1995.08456270838 -0.000002193397 -1995.08456282551 -0.000000117127 -1995.08456284780 -0.000000022285 -1995.08456284914 -0.000000001344 -1995.08456284930 -0.000000000161 -1995.08456284931 -0.000000000008 -1995.08456285 12 1.989438045031e+03 -9.343610916651e+03 3.040280224697e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413081039 LenY= 1411841157 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. PT28453.900S 2024-09-17T23:00:40.000 -88.86950 -88.81493 -77.18536 -19.16244 -19.16171 -19.12203 -14.42003 -14.41728 -14.37544 -10.30601 -10.25395 -10.23448 -10.22942 -10.22802 -10.21087 -10.19635 -10.19516 -10.19422 -10.19401 -10.15902 -10.15755 -7.95516 -7.90224 -6.66368 -5.91856 -5.91509 -5.90994 -5.86563 -5.85970 -5.85930 -4.82618 -4.82590 -4.82402 -1.10995 -1.07852 -1.05910 -1.03661 -0.95792 -0.88785 -0.81183 -0.80517 -0.78818 -0.76963 -0.76051 -0.73127 -0.71012 -0.69820 -0.65767 -0.63923 -0.62882 -0.62726 -0.58989 -0.57014 -0.54945 -0.52682 -0.52540 -0.50944 -0.49350 -0.48449 -0.48348 -0.47621 -0.46154 -0.45873 -0.44947 -0.44766 -0.43593 -0.42722 -0.41500 -0.40820 -0.40157 -0.39980 -0.39379 -0.38686 -0.38222 -0.37645 -0.37074 -0.36640 -0.36249 -0.35006 -0.34441 -0.32120 -0.31159 -0.31034 -0.30819 -0.28381 -0.27983 -0.27420 -0.26458 -0.25648 -0.25008 -0.08512 -0.07025 -0.01717 -0.01251 -0.00770 0.00269 0.01124 0.01282 0.01692 0.02031 0.02771 0.02940 0.03261 0.03747 0.03936 0.04049 0.04854 0.05028 0.05162 0.05350 0.06059 0.06376 0.06892 0.07131 0.07400 0.07727 0.08023 0.08224 0.08470 0.08819 0.09039 0.09679 0.10109 0.10308 0.10804 0.10971 0.11299 0.11729 0.12043 0.12072 0.12474 0.12755 0.13249 0.13417 0.13894 0.14472 0.14534 0.14971 0.15098 0.15238 0.15673 0.16106 0.16426 0.16442 0.16551 0.17150 0.17241 0.17610 0.17956 0.18251 0.18494 0.18769 0.19002 0.19402 0.19590 0.19636 0.19846 0.20360 0.20519 0.20783 0.21155 0.21356 0.21871 0.21994 0.22170 0.22487 0.22696 0.22979 0.23184 0.23648 0.23714 0.24051 0.24345 0.24542 0.24798 0.25136 0.25544 0.25781 0.26056 0.26336 0.26567 0.27048 0.27532 0.27653 0.27685 0.28275 0.28658 0.28785 0.29140 0.29428 0.29631 0.29768 0.29992 0.30481 0.31138 0.31417 0.31522 0.32103 0.32210 0.32729 0.32933 0.33148 0.33447 0.33831 0.34249 0.34520 0.34923 0.35215 0.35679 0.35966 0.36098 0.36667 0.36922 0.37470 0.37566 0.37925 0.38420 0.38684 0.39207 0.39464 0.39810 0.40618 0.40833 0.41181 0.41807 0.42231 0.43071 0.43708 0.43933 0.44517 0.44604 0.45068 0.45802 0.46040 0.46628 0.46731 0.47257 0.47655 0.47724 0.48621 0.48873 0.49291 0.49724 0.49951 0.50263 0.50784 0.50939 0.51725 0.51784 0.52599 0.53203 0.53533 0.54172 0.54414 0.54663 0.54966 0.55604 0.55701 0.56290 0.56976 0.57159 0.57470 0.57862 0.58266 0.58300 0.59051 0.59066 0.59465 0.59978 0.60184 0.60667 0.61109 0.61730 0.62314 0.62453 0.62794 0.62953 0.64112 0.64132 0.64375 0.64640 0.64688 0.65542 0.66238 0.66302 0.66621 0.66844 0.67597 0.67979 0.68106 0.69119 0.69571 0.69667 0.70884 0.71230 0.71463 0.72305 0.72503 0.72742 0.73177 0.73569 0.74554 0.74669 0.74975 0.75396 0.75984 0.76864 0.77641 0.77904 0.78385 0.78523 0.79441 0.79846 0.80465 0.80741 0.81269 0.81855 0.82601 0.82900 0.84397 0.84951 0.85393 0.86063 0.86803 0.87497 0.88477 0.88827 0.89104 0.89648 0.90391 0.91063 0.91232 0.91624 0.91956 0.92047 0.93280 0.94003 0.94346 0.94621 0.95050 0.95611 0.95981 0.96725 0.97381 0.97990 0.98253 0.99353 1.00304 1.00556 1.00716 1.01685 1.02014 1.02714 1.02918 1.03184 1.04150 1.04439 1.04876 1.06074 1.06922 1.07381 1.07424 1.08133 1.08481 1.08621 1.09655 1.09860 1.10229 1.10974 1.11635 1.11904 1.12037 1.12517 1.13217 1.13336 1.13700 1.14565 1.14817 1.15489 1.15935 1.16409 1.16567 1.16698 1.17036 1.17670 1.18249 1.18394 1.18800 1.19385 1.19748 1.20328 1.20830 1.21360 1.21877 1.22248 1.23051 1.23330 1.23669 1.23966 1.24692 1.25281 1.25396 1.25654 1.26265 1.26623 1.26711 1.28040 1.28426 1.28649 1.29221 1.29686 1.29960 1.30299 1.30773 1.31553 1.31775 1.32450 1.32912 1.33229 1.33666 1.34378 1.34618 1.35610 1.36047 1.36408 1.36615 1.37153 1.37884 1.38421 1.38640 1.39032 1.39984 1.40371 1.41302 1.41659 1.42232 1.43255 1.43494 1.43900 1.44704 1.45207 1.45912 1.46519 1.47104 1.47623 1.48259 1.49275 1.49707 1.50162 1.50312 1.51001 1.51602 1.52170 1.52714 1.53842 1.54562 1.54961 1.55393 1.56280 1.56579 1.57326 1.58384 1.59240 1.59888 1.60942 1.62081 1.62885 1.63611 1.65413 1.65514 1.66431 1.67391 1.68163 1.68775 1.69344 1.70244 1.71185 1.71484 1.71985 1.72640 1.74430 1.74666 1.75389 1.76367 1.77139 1.77692 1.78538 1.79461 1.80467 1.80853 1.81351 1.83654 1.84097 1.84793 1.85460 1.85721 1.86610 1.87515 1.89356 1.89719 1.91148 1.91690 1.92123 1.92908 1.93565 1.94345 1.95258 1.96556 1.97154 1.98720 1.98896 1.99628 2.00115 2.00967 2.01348 2.03048 2.03158 2.03875 2.04558 2.04782 2.05513 2.06111 2.07098 2.08212 2.08395 2.08958 2.10714 2.11045 2.12185 2.13121 2.14125 2.14733 2.14977 2.15534 2.16770 2.17476 2.18470 2.19737 2.21245 2.21691 2.22517 2.23594 2.24167 2.24721 2.26538 2.27718 2.28026 2.29535 2.31071 2.31307 2.32006 2.33577 2.33959 2.35625 2.36007 2.37204 2.37601 2.38138 2.39078 2.39643 2.41024 2.42196 2.43866 2.46021 2.49554 2.50109 2.50859 2.51165 2.51736 2.52032 2.53554 2.55882 2.56606 2.60358 2.61126 2.63661 2.64526 2.65903 2.67141 2.68844 2.69648 2.70938 2.73418 2.74421 2.75122 2.75990 2.78244 2.79134 2.80227 2.80981 2.82058 2.82622 2.82966 2.83123 2.84162 2.86178 2.87742 2.88146 2.89430 2.89837 2.91219 2.91773 2.92716 2.93106 2.95090 2.95436 2.96240 2.96452 2.96826 2.97829 2.98215 2.99235 2.99888 3.01789 3.02694 3.04389 3.05063 3.06479 3.07511 3.08766 3.09177 3.09447 3.10684 3.11218 3.13488 3.13928 3.15248 3.16104 3.17981 3.18121 3.18757 3.19491 3.20079 3.20654 3.21345 3.22910 3.23353 3.24207 3.25163 3.26629 3.26986 3.27512 3.29402 3.29853 3.31719 3.32297 3.32366 3.33309 3.34660 3.35866 3.36024 3.36577 3.38067 3.38750 3.39396 3.39557 3.40705 3.41240 3.42067 3.42739 3.43329 3.45099 3.46979 3.48483 3.49497 3.51479 3.52091 3.53206 3.53863 3.55164 3.56025 3.58110 3.59179 3.59897 3.60565 3.61660 3.62478 3.63040 3.64650 3.66445 3.67391 3.67862 3.68142 3.69490 3.70022 3.71052 3.71412 3.73057 3.74064 3.76395 3.76613 3.78135 3.78886 3.80474 3.81194 3.82668 3.84087 3.84827 3.85305 3.86480 3.88088 3.89319 3.90224 3.92279 3.93825 3.94289 3.95311 3.96753 3.99067 4.01504 4.04096 4.06345 4.07685 4.09698 4.11361 4.11548 4.12248 4.12953 4.14736 4.15619 4.16961 4.18618 4.19575 4.22045 4.22443 4.23950 4.24935 4.26382 4.26755 4.27928 4.28254 4.28910 4.29505 4.30721 4.31089 4.31974 4.32269 4.32764 4.33650 4.34370 4.35062 4.35866 4.36287 4.37160 4.37524 4.37921 4.40130 4.40509 4.40872 4.41877 4.42267 4.43142 4.43901 4.44077 4.45018 4.46990 4.47981 4.50187 4.51192 4.52483 4.53666 4.54192 4.55655 4.56540 4.57817 4.58690 4.59232 4.61095 4.61692 4.63256 4.64693 4.65006 4.67100 4.67819 4.68921 4.69157 4.70065 4.70944 4.71096 4.72746 4.73580 4.76098 4.76823 4.78456 4.78919 4.80128 4.81026 4.82212 4.83330 4.84418 4.85100 4.86760 4.87350 4.92213 4.95591 4.95855 4.99051 5.00657 5.03208 5.09102 5.10872 5.13111 5.13786 5.15131 5.20240 5.20516 5.22670 5.25647 5.26558 5.29305 5.31831 5.32790 5.34386 5.36385 5.37366 5.38839 5.43586 5.46650 5.47974 5.48676 5.51771 5.55473 5.55914 5.56356 5.57481 5.58750 5.59711 5.61288 5.62985 5.65003 5.67347 5.70372 5.75451 5.76042 5.76539 5.77658 5.78154 5.80918 5.83053 5.83590 5.85846 5.86907 5.88712 5.89717 5.90701 5.92071 5.96391 6.01990 6.03747 6.07389 6.17257 6.22175 6.26707 6.30243 6.32304 6.33762 6.40741 6.56525 6.85749 6.89817 7.08726 7.11434 7.11871 7.12810 7.16209 7.20989 7.21834 7.22659 7.23069 7.24246 7.26936 7.28393 7.30228 7.34655 7.35623 7.36375 7.38071 7.40370 7.42753 7.43066 7.43822 7.44534 7.45298 7.46291 7.47184 7.52056 7.58410 7.59424 7.62530 7.64059 7.71241 7.72497 7.75737 7.77013 7.84461 7.88410 7.89560 7.91075 7.94170 7.95076 7.96114 7.96275 7.98123 8.01539 8.01916 8.04244 8.05686 8.06935 8.17577 8.20328 8.22213 8.24662 8.26466 8.27695 8.28590 8.29290 8.36145 8.38094 8.40264 8.43627 8.47647 8.49888 8.72273 9.37858 10.15629 10.17374 10.22457 10.39693 10.43499 10.52865 10.62976 10.65584 10.92680 10.95831 11.01544 11.14872 11.25227 11.49420 12.05052 14.26253 14.26931 14.34431 14.40634 14.41686 14.43313 14.44380 14.46964 14.47461 14.49121 14.55242 14.66730 14.75467 14.80781 14.84050 14.89011 14.93021 15.09347 17.46146 17.49894 17.55375 17.80073 17.83220 17.94488 24.10140 24.23670 24.26159 24.30247 24.52290 24.53439 24.91758 25.00281 25.18552 25.38315 25.42791 25.78566 35.94792 36.05224 36.51717 50.17588 50.18704 50.45645 164.11163 189.35218 189.38004 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 S S P O O O N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.544020 -0.746288 1.206638 -0.420935 -0.435820 -0.866523 0.055399 -0.129235 -0.998648 -0.062780 0.812457 0.896530 0.237036 -0.149347 -0.188165 0.102771 0.080155 -0.328467 -0.111296 -0.804655 -0.594786 0.202278 0.218618 0.178515 0.171155 0.194189 0.192218 0.205044 0.183865 0.163768 0.163932 0.160830 0.284120 0.169069 0.166187 0.161427 0.174764 -0.00000 -8.0488 4.6604 1.6126 9.4394 -138.8503 -151.0459 -138.4198 8.5288 -18.0697 1.0021 3.9217 -8.2739 4.3522 8.5288 -18.0697 1.0021 -188.6125 56.0618 -24.2080 11.7894 58.1977 25.9557 -8.9599 -2.9966 26.9294 11.7550 -5439.5594 -1973.3681 -1633.7937 142.5852 -330.3669 70.8677 2.6579 -62.9256 22.9740 -1204.4122 -1268.4962 -634.0409 36.6349 -61.8832 6.3583 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON05 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Azinphos-ethyl CONF358 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1995.0845628 RMSD=4.225e-09 Dipole=-3.0407449,-0.4904589,2.0749396 Quadrupole=-3.916101,7.6240842,-3.7079832,13.4914638,0.6228561,-4.8618282 PG=C01 [X(C12H16N3O3P1S2)] 0 1.5206339127 0.6407803088 -2.0972828121 0 3.8875541167 -1.0172343109 -0.3875880164 0 2.2105890862 -0.0286633051 -0.2146655794 0 1.0018259771 -0.8236120417 0.4994162776 0 2.2118203267 1.3288153984 0.6361482737 0 -1.6893448714 -0.1300121998 -2.5423443204 0 -0.9222837716 1.1736964103 -0.8310495149 0 -0.9339978814 1.6321173295 0.4636761754 0 -1.7298040267 1.1377715748 1.3051298459 0 0.1122563423 1.7736021257 -1.6502409761 0 -2.6267510563 -0.4149465525 -0.3591949612 0 -1.7499919806 0.1777563455 -1.3539553269 0 -2.5842979351 0.0978751683 0.9495506122 0 -3.4757462713 -1.4851726869 -0.6672013319 0 -3.4030509676 -0.4510111202 1.9479255696 0 0.5946104112 -2.1770553982 0.1088943767 0 2.3788700532 1.3368595339 2.0991057053 0 -4.2727270265 -2.028268047 0.3269859951 0 -4.2379131464 -1.5085869368 1.6327392287 0 -0.2158280859 -2.7582470244 1.2424615176 0 2.3528909981 2.7803731065 2.5374215149 0 -0.2966154837 2.0723953216 -2.6139977399 0 0.4979905711 2.6356628353 -1.1157549835 0 -3.4932683068 -1.8769830393 -1.6760986237 0 -3.3581507561 -0.0441367005 2.95057523 0 0.0109471583 -2.0960734939 -0.8105033369 0 1.4909807271 -2.7691964703 -0.0860144412 0 1.560577834 0.761824348 2.5344957986 0 3.3296613081 0.8545146787 2.3358688157 0 -4.9280632036 -2.8600456872 0.0986289346 0 -4.8683076964 -1.9432686355 2.3991492842 0 0.3862656804 -2.8295811416 2.1513089099 0 -1.0997264174 -2.1528836701 1.4479793681 0 -0.5444312762 -3.7631290268 0.9637067971 0 2.4733148595 2.8258101784 3.6232017766 0 3.1672738755 3.3425019828 2.0745298556 0 1.4013227621 3.2475162292 2.2738258246