Gaussian 16 GINC-BELVIS22 APULGAR Optimization thiencarbazone_methyl CONF6 water EM64L-G16RevC.01 10-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 101 101 650 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C12H14N4O7S2)] C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 376.28099999999984 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4443,.0344,1.8617;3.5851,-1.6146,-1.3918;1.8542,1.3742,2.2308;1.6154,-1.0449,2.8082;-5.0396,-1.1535,-1.0981;2.547,2.6954,-1.5558;-.459,-1.9486,.7765;-2.2927,1.823,.9939;.7148,2.1661,-.3929;-.1877,.1817,1.5239;-2.1385,-.4534,.4711;-3.9308,.5936,-.1042;-2.9312,-1.3894,-.1536;2.206,-.4005,.3438;2.797,-1.6195,.1309;2.4056,.5356,-.7273;3.1478,-.0048,-1.7292;-.8808,-.8292,.9209;2.8875,-2.854,.9603;-2.7343,.7948,.5151;-3.9787,-.7199,-.4755;1.7925,1.8757,-.8496;-4.9495,1.5972,-.328;-5.0418,-2.5341,-1.4823;2.0145,3.9948,-1.8355;-.5579,1.1331,1.488;3.4293,.4535,-2.6646;1.907,-3.18,1.2935;3.3303,-3.6656,.3873;3.5118,-2.6933,1.8374;-5.8816,1.3061,.149;-5.1115,1.7462,-1.3924;-4.6133,2.5326,.1079;-5.9871,-2.6987,-1.9886;-4.9769,-3.1806,-.6082;-4.2193,-2.7485,-2.1633;1.1059,3.929,-2.4324;2.7815,4.5141,-2.4016;1.8107,4.5442,-.9174; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3859321/Gau-26359.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3859321/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinones/ #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 thiencarbazone_methyl CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4489 1.4457 1.6731 1.7531 1.7146 1.7019 1.3043 1.433 1.3191 1.4319 1.2049 1.2171 1.206 1.366 1.0215 1.3765 1.3876 1.3838 1.3622 1.3659 1.4474 1.2841 1.3713 1.4365 1.49 1.359 1.4787 1.079 1.0857 1.0877 1.0885 1.0868 1.087 1.0854 1.0849 1.0891 1.0892 1.0891 1.0855 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 119.3397 104.238 109.0924 108.264 109.2856 105.7158 93.4781 116.7132 117.121 121.2545 116.2733 119.3333 119.0112 112.3188 128.6285 107.2438 125.8817 126.8733 103.2444 122.8324 122.9768 113.8071 109.4773 117.957 132.5505 111.4968 126.4847 121.729 111.7356 120.4412 127.7817 124.2535 122.0098 113.7361 111.3958 110.4693 111.1684 107.7735 108.358 107.525 128.1874 128.4844 103.3281 118.5559 127.5797 113.8644 124.3446 111.734 123.8835 110.4919 110.5726 108.5068 109.8003 108.6724 108.7446 105.8215 110.8956 110.8626 109.6601 109.6469 109.8731 111.2484 105.8549 111.2638 109.4267 109.6535 109.3034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 9 168.7703 8.9384 -63.1997 136.9684 53.8117 -106.0202 135.0756 -37.3714 2.9737 -169.4733 -113.3462 74.2068 0.6347 -178.1248 -0.6447 -178.4786 179.3402 -0.5839 -179.3666 61.7853 -60.5517 -2.5862 175.2464 -62.2292 178.9934 60.3556 12.0103 -167.699 171.2398 -8.4695 -177.9342 -0.0739 0.3154 -179.968 -177.1506 2.566 -179.8688 0.18 -2.2643 177.7846 179.841 -0.208 0.2066 -179.8425 -179.7488 0.1854 -0.119 179.8152 -120.7591 117.4697 -1.7126 59.6772 -62.0939 178.7237 179.8587 -0.0684 -173.5586 4.9539 -0.4808 178.0317 173.0808 -13.0586 0.0144 173.875 -128.9933 -9.2445 110.0448 52.5944 172.3431 -68.3675 0.4695 178.1065 -173.7282 3.9088 152.6798 -29.4758 -34.0388 143.8057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 675 A 650 A 1040 675 2771.6670884932 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 2.48D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.19D-07 NBFU= 648 Berny optimization. local minimum Step number 40 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00178 0.00389 0.00520 0.00620 0.00920 0.01060 0.01260 0.01422 0.01593 0.01647 0.01669 0.01746 0.02089 0.02246 0.02356 0.02392 0.02613 0.02749 0.02873 0.02923 0.03607 0.04538 0.04953 0.05183 0.07321 0.07395 0.07438 0.07634 0.07902 0.10277 0.10303 0.10761 0.10790 0.10906 0.11216 0.13820 0.14600 0.14992 0.15347 0.15646 0.15939 0.16002 0.16004 0.16014 0.16034 0.16068 0.16095 0.16121 0.16265 0.16520 0.20055 0.23067 0.23352 0.23516 0.23830 0.24075 0.24779 0.24824 0.24970 0.24997 0.25017 0.25108 0.25327 0.25516 0.25911 0.26521 0.27847 0.29694 0.31788 0.33056 0.33415 0.33874 0.34572 0.34889 0.34901 0.34916 0.35035 0.35104 0.35139 0.35168 0.35255 0.35315 0.35358 0.35429 0.35537 0.36097 0.36184 0.37738 0.38454 0.38592 0.40879 0.41068 0.44179 0.44736 0.46301 0.47509 0.50313 0.51563 0.52262 0.52823 0.56966 0.60860 0.66838 0.67191 0.71068 0.90424 0.96181 0.97380 0.99514 1.03109 -1.73751717e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.76385 2.75682 3.21582 3.35734 3.28773 3.25034 2.48625 2.74962 2.53021 2.74128 2.29615 2.31451 2.29921 2.61380 1.93521 2.64837 2.64153 2.64813 2.59288 2.60012 2.75959 2.45339 2.60227 2.73648 2.82748 2.58214 2.79857 2.03986 2.06090 2.06148 2.06211 2.05894 2.05856 2.05585 2.05315 2.06043 2.06059 2.06062 2.05434 2.06031 2.07248 1.81470 1.92577 1.88095 1.90533 1.84971 1.62419 2.03674 2.02991 2.10235 1.98371 2.04655 2.08154 1.95323 2.24798 1.87801 2.19191 2.21323 1.79835 2.12402 2.16235 1.99533 1.90692 2.06982 2.30644 1.94190 2.21841 2.12024 1.95638 2.10566 2.22070 2.16874 2.13177 1.98262 1.92702 1.93087 1.93155 1.89733 1.88316 1.89270 2.23538 2.24254 1.80526 2.06484 2.22842 1.98993 2.15406 1.95158 2.17718 1.91759 1.91565 1.87962 1.92061 1.91547 1.91447 1.83097 1.91609 1.91613 1.93218 1.93244 1.93345 1.92028 1.83517 1.92032 1.93149 1.92426 1.93059 2.91042 0.34660 -1.15828 2.56109 0.87976 -1.68406 2.32756 -0.75236 0.02010 -3.05982 -2.00146 1.20181 0.00371 -3.13518 -0.00846 -3.12017 3.13678 -0.00447 -3.13505 1.07145 -1.05803 -0.04767 3.06583 -1.04017 -3.12055 1.08330 0.32255 -2.82961 2.86643 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0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00007 -0.00002 -0.00006 -0.00002 -0.00006 -0.00002 -0.00004 -0.00004 0.00004 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00012 0.00014 -0.00022 -0.00022 -0.00023 0.00011 0.00013 0.00012 0.00014 -0.00022 0.00002 0.00007 0.00006 -0.00021 -0.00023 -0.00006 -0.00003 0.00020 0.00024 0.00006 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00005 0.00005 -0.00017 -0.00017 -0.00017 -0.00025 -0.00025 -0.00025 -0.00000 -0.00000 0.00007 0.00007 0.00003 0.00004 -0.00004 -0.00004 -0.00000 -0.00000 -0.00014 -0.00013 -0.00014 -0.00015 -0.00014 -0.00014 -0.00003 0.00000 -0.00003 -0.00000 0.00015 0.00017 0.00016 0.00017 2.76385 2.75681 3.21582 3.35735 3.28774 3.25034 2.48625 2.74963 2.53022 2.74128 2.29616 2.31451 2.29921 2.61380 1.93521 2.64837 2.64153 2.64813 2.59288 2.60012 2.75959 2.45339 2.60228 2.73649 2.82748 2.58213 2.79857 2.03986 2.06090 2.06148 2.06211 2.05894 2.05856 2.05585 2.05315 2.06043 2.06059 2.06062 2.05434 2.06031 2.07246 1.81470 1.92578 1.88095 1.90534 1.84969 1.62418 2.03674 2.02990 2.10234 1.98372 2.04656 2.08155 1.95323 2.24799 1.87801 2.19192 2.21323 1.79835 2.12402 2.16236 1.99533 1.90692 2.06982 2.30645 1.94190 2.21840 2.12025 1.95639 2.10566 2.22069 2.16874 2.13177 1.98263 1.92702 1.93087 1.93154 1.89734 1.88316 1.89269 2.23538 2.24254 1.80526 2.06483 2.22843 1.98993 2.15405 1.95158 2.17719 1.91759 1.91566 1.87962 1.92061 1.91546 1.91447 1.83096 1.91608 1.91613 1.93218 1.93245 1.93346 1.92028 1.83517 1.92033 1.93149 1.92425 1.93060 2.91039 0.34656 -1.15832 2.56104 0.87972 -1.68411 2.32749 -0.75238 0.02004 -3.05984 -2.00152 1.20179 0.00367 -3.13523 -0.00843 -3.12016 3.13678 -0.00446 -3.13505 1.07144 -1.05804 -0.04755 3.06596 -1.04040 -3.12077 1.08307 0.32266 -2.82948 2.86655 -0.28559 -3.11200 0.00107 0.02969 -3.10161 -3.07795 0.07394 3.14102 -0.00191 -0.03249 3.10776 -3.14100 0.00194 -0.00708 3.13586 3.14043 -0.00146 0.00663 -3.13526 -2.04598 2.12303 0.03967 1.08648 -1.02770 -3.11105 3.14149 0.00024 -3.08369 0.05471 0.00169 3.14009 3.07597 -0.14335 -0.00800 3.05587 -2.17614 -0.07504 2.02321 0.96888 3.06998 -1.11495 0.01058 3.11990 -3.05834 0.05098 2.81969 -0.35043 -0.40685 2.70622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000688 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.144282e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4626 1.4588 1.7017 1.7766 1.7398 1.72 1.3157 1.455 1.3389 1.4506 1.2151 1.2248 1.2167 1.3832 1.0241 1.4015 1.3978 1.4013 1.3721 1.3759 1.4603 1.2983 1.3771 1.4481 1.4962 1.3664 1.4809 1.0794 1.0906 1.0909 1.0912 1.0895 1.0893 1.0879 1.0865 1.0903 1.0904 1.0904 1.0871 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.7441 103.9744 110.3383 107.7704 109.1676 105.9805 93.059 116.6968 116.3053 120.4557 113.6583 117.2587 119.2637 111.9118 128.7999 107.602 125.5875 126.8089 103.0378 121.6975 123.8938 114.3243 109.2584 118.5918 132.1496 111.2629 127.1053 121.4809 112.0923 120.6455 127.2366 124.2599 122.1413 113.5959 110.4099 110.6307 110.6694 108.7092 107.8971 108.4436 128.078 128.4881 103.4338 118.3063 127.6791 114.0145 123.4184 111.8172 124.743 109.8699 109.7589 107.6944 110.0427 109.7481 109.6909 104.9067 109.7838 109.7863 110.7058 110.7207 110.7787 110.0242 105.1473 110.0262 110.6664 110.2519 110.6149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 166.7547 19.859 -66.3646 146.7397 50.4064 -96.4893 133.3594 -43.1069 1.1516 -175.3146 -114.675 68.8587 0.2125 -179.6327 -0.4849 -178.7727 179.7243 -0.2559 -179.625 61.3895 -60.6207 -2.7312 175.659 -59.5975 -178.7944 62.0685 18.481 -162.1245 164.2344 -16.3712 -178.2918 0.0605 1.6967 -177.7123 -176.3417 4.2493 179.9709 -0.1079 -1.8735 178.0477 -179.9695 0.1097 -0.4053 179.674 179.9343 -0.0829 0.3769 -179.6402 -117.2163 121.6503 2.2831 62.2649 -58.8685 -178.2358 179.9946 0.0137 -176.6861 3.1306 0.0953 179.9119 176.2424 -8.2109 -0.4583 175.0884 -124.6759 -4.292 115.9292 55.5212 175.9051 -63.8736 0.6076 178.7572 -175.2283 2.9213 161.5477 -20.0875 -23.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0469361918 PCM SMD-Coulomb. 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10.120589 9.337726 1.789073 1.790283 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6557,-.582,1.697;3.4638,-1.052,-2.1461;2.0998,.5624,2.4921;1.8935,-1.927,2.2096;-5.0258,-.6347,-1.2298;2.1961,3.0632,-1.0807;-.3761,-2.134,.1437;-2.0818,1.4612,1.6045;.7736,2.1792,.4234;-.0273,-.3651,1.5689;-2.0206,-.5607,.3843;-3.8012,.6816,.2223;-2.8844,-1.2395,-.4859;2.291,-.4678,.0418;2.8766,-1.5453,-.5844;2.311,.7555,-.7328;2.9291,.5694,-1.9372;-.7621,-1.1035,.659;3.0751,-2.9667,-.1611;-2.5763,.6425,.8395;-3.9185,-.4566,-.5418;1.6777,2.0469,-.38;-4.7935,1.7428,.3694;-5.1101,-1.8468,-2.0304;1.5792,4.3612,-.883;-.3327,.5957,1.7488;3.0697,1.3002,-2.719;2.1205,-3.42,.1084;3.5237,-3.5488,-.9672;3.7301,-3.0212,.71;-5.7011,1.3413,.8189;-5.0187,2.1741,-.6052;-4.3682,2.5055,1.0183;-6.0819,-1.7956,-2.5135;-5.0471,-2.7218,-1.3829;-4.3106,-1.8559,-2.7718;.5239,4.3182,-1.1542;2.118,5.0355,-1.5438;1.6894,4.6725,.1561; 0.2728022 0.1321491 0.1189116 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= 656 656 656 656 656 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 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= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 -2.21757704e+00 1.10934328e+00 -3.97172670e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 8 8 8 8 8 8 8 7 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 0.001389436 -0.002631083 -0.007162756 0.008076251 -0.009970158 -0.008898024 0.003701290 0.015446296 0.006115381 0.002483203 -0.011865185 0.011080944 -0.010121939 0.003626815 -0.003820851 0.011245062 0.003413667 -0.006802803 0.006896397 -0.017593775 -0.002416180 0.005619657 0.013615438 0.006231014 -0.016713245 0.006393088 0.006503444 -0.004048268 0.005810246 0.006460401 0.007230962 0.000351892 0.003643189 -0.004822331 0.003940411 -0.001208101 0.003661776 -0.017247380 -0.002652742 0.001076382 0.000262079 -0.000860447 -0.000924157 -0.005152208 0.006401558 -0.002530345 0.004301599 0.000570244 0.002096610 0.005859071 -0.007316157 -0.002859174 0.006887955 0.000604288 0.000372180 -0.003055289 0.001330687 -0.002262279 0.001058848 -0.000885491 -0.005353494 0.002311997 -0.001775290 0.005604136 -0.012203534 0.000575675 -0.005019598 0.006181583 -0.000667426 -0.001802572 -0.011526357 -0.004152164 -0.002440471 0.011690774 -0.003099120 0.000000279 0.001566152 -0.001969954 -0.000380878 0.001188469 -0.000037425 -0.002969414 0.000815219 0.001524292 0.001173136 -0.001710906 -0.001662160 0.000410697 0.001463472 0.002259870 -0.001457389 -0.001887498 0.000655936 -0.000022665 -0.000991183 -0.002236547 0.002116469 0.001044145 0.001263698 -0.001736257 0.001004493 -0.000513942 0.000427186 0.000484914 0.002251284 0.001779711 0.001278048 -0.000605045 -0.001538255 -0.002403194 -0.000108578 0.001894654 -0.000407575 -0.000891235 -0.000252745 -0.001351345 0.002270533 0.017593775 0.005556547 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2008.07677981200 -2008.07678039747 -0.000000585463 -2008.07678040171 -0.000000004242 -2008.07678040378 -0.000000002067 -2008.07678040411 -0.000000000334 -2008.07678040408 0.000000000028 -2008.07678040410 -0.000000000018 -2008.07678040397 0.000000000130 -2008.07678040 8 2.002424577369e+03 -1.025092870489e+04 3.480091296269e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 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) PT348985.100S 2022-06-10T07:22:16.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N 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 0.552543 -0.228699 -0.294545 -0.204147 -0.228909 -0.093401 -0.333353 -0.451807 -0.310859 -0.415365 -0.200695 -0.394542 -0.121809 -0.341705 0.427169 -0.368325 -0.015004 0.209875 -0.231658 0.307185 0.351030 0.082676 -0.210126 -0.221357 -0.223516 0.409717 0.232175 0.196459 0.173984 0.212070 0.202579 0.205044 0.200089 0.195075 0.189152 0.188535 0.187152 0.183221 0.184090 -0.00000 -89.10490 -88.90730 -19.19555 -19.18384 -19.14889 -19.14836 -19.13570 -19.13337 -19.13179 -14.42241 -14.39652 -14.38085 -14.35762 -10.35363 -10.34104 -10.32879 -10.32490 -10.25082 -10.23771 -10.22881 -10.22813 -10.22441 -10.22158 -10.21350 -10.18029 -8.16527 -7.99351 -6.12851 -6.12765 -6.12620 -5.95626 -5.95239 -5.94979 -1.15783 -1.14493 -1.12691 -1.11261 -1.08951 -1.05004 -1.04411 -1.03935 -0.97583 -0.95572 -0.92454 -0.86653 -0.80702 -0.79747 -0.76481 -0.75265 -0.74789 -0.71353 -0.69486 -0.66385 -0.64011 -0.63417 -0.62606 -0.59292 -0.58719 -0.57877 -0.54885 -0.54488 -0.54003 -0.52773 -0.51053 -0.50799 -0.49738 -0.49279 -0.48716 -0.48503 -0.48456 -0.47747 -0.46715 -0.46012 -0.44912 -0.44516 -0.43855 -0.42751 -0.42109 -0.41688 -0.41426 -0.40218 -0.39784 -0.38971 -0.38739 -0.38448 -0.38018 -0.37139 -0.36523 -0.36078 -0.35486 -0.34776 -0.34388 -0.33115 -0.32387 -0.31938 -0.31398 -0.30845 -0.30494 -0.28877 -0.26755 -0.25521 -0.06344 -0.05515 -0.04191 -0.01126 -0.00260 0.00816 0.01564 0.01807 0.02312 0.02399 0.02777 0.03076 0.03177 0.03545 0.03676 0.03811 0.04126 0.04675 0.04830 0.05154 0.05366 0.05569 0.06177 0.06276 0.06611 0.07067 0.07443 0.07891 0.08083 0.08217 0.08635 0.08897 0.09201 0.09328 0.09541 0.10015 0.10955 0.11208 0.11337 0.11642 0.11859 0.12257 0.12637 0.12853 0.13227 0.13465 0.14031 0.14073 0.14314 0.14601 0.14724 0.15353 0.15485 0.15771 0.16266 0.16433 0.16654 0.17011 0.17181 0.17650 0.17883 0.18322 0.18598 0.18812 0.19184 0.19403 0.19530 0.20036 0.20339 0.20844 0.20975 0.21322 0.21529 0.21888 0.22230 0.22475 0.22724 0.23261 0.23462 0.23711 0.23927 0.24148 0.24324 0.25151 0.25235 0.25589 0.25953 0.26180 0.26383 0.26783 0.26874 0.27277 0.27702 0.27808 0.28211 0.28520 0.29040 0.29362 0.29473 0.29955 0.30112 0.30555 0.31098 0.31270 0.31532 0.31579 0.32056 0.32466 0.32877 0.32948 0.33055 0.33434 0.34131 0.34460 0.35042 0.35229 0.35482 0.35848 0.36395 0.36634 0.36777 0.37341 0.37902 0.38012 0.38704 0.38930 0.39612 0.39714 0.40282 0.40604 0.40983 0.41623 0.42342 0.42645 0.43075 0.43395 0.44023 0.44593 0.44758 0.45243 0.45314 0.46754 0.46875 0.47253 0.48235 0.49156 0.49511 0.50232 0.50721 0.51246 0.51454 0.52670 0.53252 0.53428 0.53878 0.54945 0.55852 0.56391 0.56960 0.57885 0.58050 0.59279 0.59855 0.60222 0.60735 0.61263 0.61452 0.62028 0.63093 0.63183 0.64117 0.64372 0.65772 0.66442 0.67025 0.67314 0.68195 0.68530 0.69194 0.69701 0.70378 0.70672 0.71861 0.71975 0.72292 0.73116 0.73506 0.73726 0.74256 0.74554 0.75504 0.75775 0.76149 0.77902 0.78355 0.79078 0.79629 0.81345 0.82021 0.83199 0.84025 0.84635 0.85439 0.86760 0.87204 0.87627 0.88577 0.89005 0.90126 0.91306 0.91928 0.92451 0.93842 0.94490 0.95148 0.95369 0.96379 0.96899 0.97654 0.98805 0.99425 1.00574 1.01287 1.01699 1.01992 1.02710 1.03596 1.04033 1.04563 1.05092 1.05539 1.05907 1.07779 1.08597 1.09078 1.10924 1.12330 1.12625 1.12723 1.13783 1.14422 1.14841 1.15950 1.16114 1.17126 1.17551 1.18722 1.19250 1.20427 1.20501 1.21121 1.21365 1.22314 1.22784 1.22972 1.24024 1.24889 1.26126 1.27447 1.28411 1.28782 1.29676 1.31043 1.31708 1.31796 1.32882 1.33086 1.34523 1.34791 1.36630 1.37726 1.37942 1.40829 1.41748 1.42729 1.43110 1.43895 1.44279 1.44846 1.45409 1.45697 1.46694 1.47550 1.47813 1.48246 1.48424 1.52227 1.54161 1.54340 1.54597 1.55604 1.56658 1.57898 1.58363 1.59342 1.59963 1.60487 1.61224 1.61957 1.63483 1.64903 1.65687 1.66585 1.67138 1.68080 1.68508 1.69705 1.70267 1.70899 1.71651 1.72313 1.73317 1.73666 1.74027 1.75347 1.76640 1.76900 1.78095 1.78689 1.79617 1.80320 1.82335 1.83160 1.83847 1.85210 1.85705 1.85993 1.87226 1.88290 1.89376 1.92199 1.95065 1.95454 1.96402 1.97736 1.98272 1.98794 1.99525 2.00287 2.02407 2.03426 2.04900 2.05453 2.06185 2.06471 2.08637 2.10013 2.10545 2.10924 2.11357 2.12082 2.12990 2.13939 2.14789 2.16483 2.18125 2.18910 2.20296 2.20648 2.21953 2.23565 2.25991 2.28107 2.32378 2.37925 2.38112 2.42005 2.43206 2.43809 2.44048 2.45212 2.45935 2.47545 2.48170 2.50040 2.50471 2.51726 2.52913 2.53218 2.54083 2.54439 2.54605 2.54935 2.55438 2.56174 2.57013 2.58450 2.58747 2.60568 2.63036 2.63453 2.63855 2.65696 2.67050 2.67888 2.70087 2.71079 2.72730 2.73937 2.75676 2.77930 2.79551 2.79790 2.80413 2.81028 2.81700 2.82067 2.82393 2.83168 2.83774 2.84981 2.85856 2.87826 2.88188 2.89000 2.89401 2.89744 2.90062 2.92052 2.92757 2.93953 2.94937 2.95653 2.98397 2.99459 3.00509 3.01586 3.02889 3.03743 3.04536 3.04837 3.05939 3.08753 3.09915 3.11019 3.12658 3.16846 3.17296 3.19339 3.21548 3.22125 3.22255 3.23193 3.25190 3.32341 3.33684 3.34596 3.36184 3.36962 3.39644 3.42114 3.44053 3.46778 3.50548 3.54513 3.55414 3.57337 3.58621 3.59665 3.60089 3.65222 3.67758 3.71694 3.74608 3.75620 3.77999 3.78688 3.80245 3.81089 3.83046 3.83707 3.84195 3.84683 3.93845 3.94392 3.96827 3.97903 4.00136 4.04161 4.04243 4.05815 4.06065 4.11220 4.17570 4.27465 4.33149 4.41190 4.55079 4.67819 4.79333 4.95288 4.97815 5.00706 5.05312 5.05580 5.05953 5.07260 5.09384 5.10514 5.11120 5.12216 5.16625 5.21933 5.27184 5.30950 5.34672 5.34881 5.37882 5.48687 5.63622 5.74752 5.83878 5.85807 5.90011 7.98975 8.19460 17.27101 17.36749 17.43541 17.46163 17.50994 17.56553 23.55305 23.76309 23.82166 23.85169 23.85660 23.86830 23.91446 23.92374 23.94479 23.96270 24.03931 24.09805 35.45506 35.51128 35.56933 35.65080 49.87677 49.89145 49.92360 49.93567 50.01163 50.02057 50.04869 189.16228 189.30770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N 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 0.582730 -0.195277 -0.299753 -0.225772 -0.239378 -0.130939 -0.327521 -0.436581 -0.334215 -0.330196 -0.119176 -0.372788 -0.176337 -0.454466 0.476870 -0.383295 -0.093099 0.149347 -0.235725 0.230843 0.355389 0.246684 -0.208376 -0.218218 -0.223738 0.389269 0.236006 0.199403 0.177526 0.211528 0.205010 0.202744 0.200309 0.197847 0.192355 0.191587 0.188949 0.185502 0.184952 -0.00000 -2.53864960e+00 1.40006041e+00 -4.30232827e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.4526 3.5586 -10.9354 13.1865 -105.7535 -147.6184 -165.2476 -0.3022 -9.5130 -2.8190 33.7863 -8.0786 -25.7078 -0.3022 -9.5130 -2.8190 -243.5911 102.7484 -73.7123 6.4217 -26.3025 -89.0543 -42.6455 3.0524 -54.5012 -17.5236 -6570.1672 -2583.0647 -1916.6852 11.5702 156.7593 107.7895 -58.7762 -33.8878 1.1534 -1508.6821 -1479.2283 -822.0877 132.1261 -4.0674 112.0209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2008.0767804 1.613E-9 3.495E-6 25.8437726,-8.3985231,-17.4452495,-1.6571822,-3.8503981,-5.6294811 C01 [X(C12H14N4O7S2)] -2.238455 0.0328391 -4.6800834 -0.000000813 0.000002103 0.000000751 0.000004105 0.000004887 -0.000001679 0.000000121 0.000002434 0.000002017 0.000004265 0.000003214 -0.000000209 -0.000000776 -0.000005438 -0.000000353 -0.000006863 0.000006092 -0.000005180 0.000002141 -0.000004150 0.000002207 -0.000002495 -0.000002409 0.000002843 -0.000002509 0.000002756 -0.000000758 -0.000000636 -0.000002673 -0.000001477 0.000005918 -0.000004168 -0.000001634 0.000000091 -0.000006703 0.000001943 0.000002139 0.000000684 0.000000196 0.000000130 -0.000001741 -0.000003199 0.000003743 0.000005946 -0.000004355 0.000000473 0.000004566 -0.000000575 -0.000003768 0.000006429 0.000000023 0.000005124 0.000005020 0.000001926 -0.000002140 -0.000000820 -0.000001549 -0.000000431 -0.000000223 -0.000003126 -0.000001109 -0.000003228 0.000002041 -0.000000703 0.000000642 -0.000000258 -0.000004501 -0.000004693 0.000004135 0.000000849 -0.000004256 0.000001172 -0.000001012 0.000001422 0.000002751 -0.000001503 -0.000000768 0.000001302 -0.000000900 0.000005217 -0.000002496 0.000006219 0.000004379 -0.000002088 0.000005553 0.000005248 -0.000003214 0.000007383 0.000004789 -0.000002296 -0.000001541 -0.000006594 0.000002313 -0.000002338 -0.000005464 0.000002665 -0.000002631 -0.000005423 0.000002260 0.000002355 -0.000006669 0.000001701 0.000003689 -0.000005701 0.000000243 0.000002619 -0.000004064 0.000000744 -0.000006274 0.000001756 0.000000231 -0.000006711 0.000004714 0.000000244 -0.000007264 0.000002886 0.000000739 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5084,-.0516,1.9889;3.557,-1.6284,-1.4135;1.9124,1.2816,2.4345;1.6977,-1.1808,2.893;-4.969,-1.0331,-1.219;2.2678,2.606,-1.7065;-.435,-2.0138,.8389;-2.1927,1.8379,1.0487;.7411,2.1972,-.1036;-.1603,.1023,1.6925;-2.0745,-.455,.4924;-3.827,.6668,-.1479;-2.8873,-1.3698,-.1907;2.251,-.4297,.4199;2.8643,-1.6396,.1824;2.3347,.5076,-.6808;3.0276,-.0232,-1.7321;-.8424,-.8801,.9977;3.0194,-2.8685,1.0216;-2.6454,.8242,.5315;-3.907,-.6483,-.5445;1.6939,1.8397,-.7705;-4.8152,1.7148,-.3883;-5.0145,-2.4292,-1.6261;1.6536,3.8983,-1.9448;-.4662,1.0703,1.558;3.2267,.4429,-2.6851;2.0444,-3.2296,1.351;3.513,-3.6602,.4564;3.6158,-2.6554,1.9103;-5.7544,1.4573,.1001;-4.9719,1.8343,-1.4597;-4.4246,2.6398,.0304;-5.9522,-2.5329,-2.1649;-5.0032,-3.0712,-.7449;-4.1687,-2.6515,-2.2775;.6177,3.7671,-2.2592;2.2415,4.3501,-2.7398;1.6995,4.5059,-1.0407; Gaussian 16 GINC-BELVIS22 APULGAR Optimization thiencarbazone_methyl CONF6 water EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5084,-.0516,1.9889;3.557,-1.6284,-1.4135;1.9124,1.2816,2.4345;1.6977,-1.1808,2.893;-4.969,-1.0331,-1.219;2.2678,2.606,-1.7065;-.435,-2.0138,.8389;-2.1927,1.8379,1.0487;.7411,2.1972,-.1036;-.1603,.1023,1.6925;-2.0745,-.455,.4924;-3.827,.6668,-.1479;-2.8873,-1.3698,-.1907;2.251,-.4297,.4199;2.8643,-1.6396,.1824;2.3347,.5076,-.6808;3.0276,-.0232,-1.7321;-.8424,-.8801,.9977;3.0194,-2.8685,1.0216;-2.6454,.8242,.5315;-3.907,-.6483,-.5445;1.6939,1.8397,-.7705;-4.8152,1.7148,-.3883;-5.0145,-2.4292,-1.6261;1.6536,3.8983,-1.9448;-.4662,1.0703,1.558;3.2267,.4429,-2.6851;2.0444,-3.2296,1.351;3.513,-3.6602,.4564;3.6158,-2.6554,1.9103;-5.7544,1.4573,.1001;-4.9719,1.8343,-1.4597;-4.4246,2.6398,.0304;-5.9522,-2.5329,-2.1649;-5.0032,-3.0712,-.7449;-4.1687,-2.6515,-2.2775;.6177,3.7671,-2.2592;2.2415,4.3501,-2.7398;1.6995,4.5059,-1.0407; Optimization thiencarbazone_methyl CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinones/thiencarbazone_methyl/water/CONF6/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4626 1.4588 1.7017 1.7766 1.7398 1.72 1.3157 1.455 1.3389 1.4506 1.2151 1.2248 1.2167 1.3832 1.0241 1.4015 1.3978 1.4013 1.3721 1.3759 1.4603 1.2983 1.3771 1.4481 1.4962 1.3664 1.4809 1.0794 1.0906 1.0909 1.0912 1.0895 1.0893 1.0879 1.0865 1.0903 1.0904 1.0904 1.0871 1.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.7441 103.9744 110.3383 107.7704 109.1676 105.9805 93.059 116.6968 116.3053 120.4557 113.6583 117.2587 119.2637 111.9118 128.7999 107.602 125.5875 126.8089 103.0378 121.6975 123.8938 114.3243 109.2584 118.5918 132.1496 111.2629 127.1053 121.4809 112.0923 120.6455 127.2366 124.2599 122.1413 113.5959 110.4099 110.6307 110.6694 108.7092 107.8971 108.4436 128.078 128.4881 103.4338 118.3063 127.6791 114.0145 123.4184 111.8172 124.743 109.8699 109.7589 107.6944 110.0427 109.7481 109.6909 104.9067 109.7838 109.7863 110.7058 110.7207 110.7787 110.0242 105.1473 110.0262 110.6664 110.2519 110.6149 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 9 166.7547 19.859 -66.3646 146.7397 50.4064 -96.4893 133.3594 -43.1069 1.1516 -175.3146 -114.675 68.8587 0.2125 -179.6327 -0.4849 -178.7727 179.7243 -0.2559 -179.625 61.3895 -60.6207 -2.7312 175.659 -59.5975 -178.7944 62.0685 18.481 -162.1245 164.2344 -16.3712 -178.2918 0.0605 1.6967 -177.7123 -176.3417 4.2493 179.9709 -0.1079 -1.8735 178.0477 -179.9695 0.1097 -0.4053 179.674 179.9343 -0.0829 0.3769 -179.6402 -117.2163 121.6503 2.2831 62.2649 -58.8685 -178.2358 179.9946 0.0137 -176.6861 3.1306 0.0953 179.9119 176.2424 -8.2109 -0.4583 175.0884 -124.6759 -4.292 115.9292 55.5212 175.9051 -63.8736 0.6076 178.7572 -175.2283 2.9213 161.5477 -20.0875 -23.3197 155.0451 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00155 0.00264 0.00302 0.00372 0.00379 0.00409 0.00452 0.00754 0.00798 0.01019 0.01075 0.01232 0.01534 0.01836 0.02035 0.02129 0.02481 0.02832 0.03275 0.03804 0.04153 0.04764 0.05036 0.05491 0.05550 0.05624 0.05873 0.05932 0.07363 0.08131 0.08208 0.08228 0.08240 0.09923 0.10300 0.10906 0.11571 0.12182 0.12449 0.12527 0.13035 0.13832 0.14545 0.14679 0.15436 0.16036 0.16391 0.16988 0.18073 0.18129 0.18515 0.18600 0.18666 0.18775 0.18813 0.19087 0.19229 0.19860 0.20009 0.21065 0.21814 0.22042 0.22905 0.23605 0.23790 0.23922 0.24318 0.25024 0.25572 0.27370 0.28146 0.30359 0.30938 0.31325 0.33021 0.33327 0.33468 0.33891 0.34051 0.34079 0.34217 0.34397 0.34455 0.34661 0.34757 0.35150 0.35517 0.35693 0.35801 0.36342 0.36757 0.37042 0.37736 0.38692 0.40578 0.41325 0.42710 0.44698 0.45102 0.48440 0.49338 0.52467 0.55970 0.56828 0.58714 0.60413 0.71788 0.74849 0.80814 0.82022 Angle between quadratic step and forces= 68.73 degrees. 1 2 0.00031613 0.00000006 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.76385 2.75682 3.21582 3.35734 3.28773 3.25034 2.48625 2.74962 2.53021 2.74128 2.29615 2.31451 2.29921 2.61380 1.93521 2.64837 2.64153 2.64813 2.59288 2.60012 2.75959 2.45339 2.60227 2.73648 2.82748 2.58214 2.79857 2.03986 2.06090 2.06148 2.06211 2.05894 2.05856 2.05585 2.05315 2.06043 2.06059 2.06062 2.05434 2.06031 2.07248 1.81470 1.92577 1.88095 1.90533 1.84971 1.62419 2.03674 2.02991 2.10235 1.98371 2.04655 2.08154 1.95323 2.24798 1.87801 2.19191 2.21323 1.79835 2.12402 2.16235 1.99533 1.90692 2.06982 2.30644 1.94190 2.21841 2.12024 1.95638 2.10566 2.22070 2.16874 2.13177 1.98262 1.92702 1.93087 1.93155 1.89733 1.88316 1.89270 2.23538 2.24254 1.80526 2.06484 2.22842 1.98993 2.15406 1.95158 2.17718 1.91759 1.91565 1.87962 1.92061 1.91547 1.91447 1.83097 1.91609 1.91613 1.93218 1.93244 1.93345 1.92028 1.83517 1.92032 1.93149 1.92426 1.93059 2.91042 0.34660 -1.15828 2.56109 0.87976 -1.68406 2.32756 -0.75236 0.02010 -3.05982 -2.00146 1.20181 0.00371 -3.13518 -0.00846 -3.12017 3.13678 -0.00447 -3.13505 1.07145 -1.05803 -0.04767 3.06583 -1.04017 -3.12055 1.08330 0.32255 -2.82961 2.86643 -0.28573 -3.11178 0.00106 0.02961 -3.10166 -3.07774 0.07416 3.14109 -0.00188 -0.03270 3.10752 -3.14106 0.00192 -0.00707 3.13590 3.14045 -0.00145 0.00658 -3.13531 -2.04581 2.12320 0.03985 1.08673 -1.02745 -3.11080 3.14150 0.00024 -3.08375 0.05464 0.00166 3.14006 3.07601 -0.14331 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0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00013 -0.00009 -0.00014 -0.00011 -0.00014 -0.00011 -0.00008 -0.00002 -0.00006 -0.00000 -0.00007 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00004 -0.00006 -0.00006 -0.00005 0.00012 0.00013 -0.00030 -0.00030 -0.00032 0.00023 0.00025 0.00020 0.00021 -0.00043 0.00003 0.00007 0.00006 -0.00047 -0.00049 -0.00007 -0.00003 0.00044 0.00048 0.00006 0.00002 -0.00004 -0.00008 0.00001 -0.00000 0.00011 0.00010 -0.00004 -0.00003 -0.00003 -0.00015 -0.00015 -0.00015 -0.00004 -0.00002 0.00007 0.00007 0.00002 0.00002 -0.00006 -0.00007 -0.00001 -0.00002 -0.00039 -0.00037 -0.00041 -0.00039 -0.00037 -0.00041 -0.00001 0.00000 -0.00000 0.00001 0.00019 0.00020 0.00018 0.00019 0.00000 -0.00000 0.00001 0.00003 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00013 -0.00009 -0.00014 -0.00011 -0.00014 -0.00011 -0.00008 -0.00002 -0.00006 -0.00000 -0.00007 -0.00002 -0.00002 -0.00003 0.00002 0.00001 0.00002 0.00004 -0.00006 -0.00006 -0.00005 0.00012 0.00013 -0.00030 -0.00030 -0.00032 0.00023 0.00025 0.00020 0.00021 -0.00043 0.00003 0.00007 0.00006 -0.00047 -0.00049 -0.00007 -0.00003 0.00044 0.00048 0.00006 0.00002 -0.00004 -0.00008 0.00001 -0.00000 0.00011 0.00010 -0.00004 -0.00003 -0.00003 -0.00015 -0.00015 -0.00015 -0.00004 -0.00002 0.00007 0.00007 0.00002 0.00002 -0.00006 -0.00007 -0.00001 -0.00002 -0.00039 -0.00037 -0.00041 -0.00039 -0.00037 -0.00041 -0.00001 0.00000 -0.00000 0.00001 0.00019 0.00020 0.00018 0.00019 2.76385 2.75682 3.21583 3.35737 3.28773 3.25035 2.48626 2.74961 2.53022 2.74127 2.29616 2.31451 2.29921 2.61379 1.93521 2.64837 2.64154 2.64814 2.59288 2.60011 2.75960 2.45339 2.60227 2.73650 2.82749 2.58213 2.79857 2.03987 2.06088 2.06148 2.06212 2.05894 2.05856 2.05585 2.05315 2.06043 2.06059 2.06063 2.05434 2.06031 2.07245 1.81470 1.92579 1.88097 1.90533 1.84969 1.62418 2.03675 2.02990 2.10234 1.98370 2.04655 2.08156 1.95322 2.24799 1.87801 2.19192 2.21323 1.79836 2.12402 2.16236 1.99533 1.90692 2.06981 2.30644 1.94190 2.21841 2.12024 1.95638 2.10565 2.22070 2.16874 2.13177 1.98263 1.92703 1.93086 1.93153 1.89736 1.88318 1.89268 2.23538 2.24254 1.80526 2.06483 2.22843 1.98992 2.15404 1.95159 2.17718 1.91759 1.91565 1.87962 1.92061 1.91547 1.91447 1.83097 1.91610 1.91613 1.93218 1.93244 1.93345 1.92028 1.83518 1.92033 1.93149 1.92425 1.93060 2.91029 0.34651 -1.15842 2.56098 0.87962 -1.68417 2.32748 -0.75238 0.02004 -3.05982 -2.00153 1.20179 0.00368 -3.13521 -0.00844 -3.12016 3.13680 -0.00442 -3.13510 1.07139 -1.05808 -0.04755 3.06596 -1.04048 -3.12085 1.08298 0.32279 -2.82936 2.86663 -0.28552 -3.11220 0.00109 0.02968 -3.10161 -3.07822 0.07368 3.14102 -0.00191 -0.03226 3.10800 -3.14100 0.00194 -0.00712 3.13582 3.14046 -0.00145 0.00669 -3.13522 -2.04585 2.12316 0.03981 1.08657 -1.02760 -3.11095 3.14146 0.00022 -3.08368 0.05471 0.00168 3.14008 3.07595 -0.14338 -0.00801 3.05585 -2.17640 -0.07528 2.02294 0.96864 3.06976 -1.11521 0.01059 3.11990 -3.05831 0.05100 2.81973 -0.35039 -0.40682 2.70624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001246 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.247335e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 2 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 19 19 19 23 23 23 24 24 24 25 25 25 3 4 10 14 15 17 21 24 22 25 18 20 22 18 26 13 18 20 20 21 23 21 15 16 19 17 22 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4626 1.4588 1.7017 1.7766 1.7398 1.72 1.3157 1.455 1.3389 1.4506 1.2151 1.2248 1.2167 1.3832 1.0241 1.4015 1.3978 1.4013 1.3721 1.3759 1.4603 1.2983 1.3771 1.4481 1.4962 1.3664 1.4809 1.0794 1.0906 1.0909 1.0912 1.0895 1.0893 1.0879 1.0865 1.0903 1.0904 1.0904 1.0871 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 3 3 3 4 4 10 15 21 22 1 1 18 13 13 18 20 20 21 11 1 1 15 2 2 14 14 14 17 2 2 16 7 7 10 15 15 15 28 28 29 8 8 11 5 5 12 6 6 9 12 12 12 31 31 32 5 5 5 34 34 35 6 6 6 37 37 38 1 1 1 1 1 1 2 5 6 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 4 10 14 10 14 14 17 24 25 18 26 26 18 20 20 21 23 23 21 15 16 16 14 19 19 17 22 22 16 27 27 10 11 11 28 29 30 29 30 30 11 12 12 12 13 13 9 16 16 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 118.7441 103.9744 110.3383 107.7704 109.1676 105.9805 93.059 116.6968 116.3053 120.4557 113.6583 117.2587 119.2637 111.9118 128.7999 107.602 125.5875 126.8089 103.0378 121.6975 123.8938 114.3243 109.2584 118.5918 132.1496 111.2629 127.1053 121.4809 112.0923 120.6455 127.2366 124.2599 122.1413 113.5959 110.4099 110.6307 110.6694 108.7092 107.8971 108.4436 128.078 128.4881 103.4338 118.3063 127.6791 114.0145 123.4184 111.8172 124.743 109.8699 109.7589 107.6944 110.0427 109.7481 109.6909 104.9067 109.7838 109.7863 110.7058 110.7207 110.7787 110.0242 105.1473 110.0262 110.6664 110.2519 110.6149 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 14 14 3 3 4 4 10 10 17 17 15 15 24 24 21 21 21 25 25 22 22 22 1 1 26 26 18 20 13 13 20 20 13 13 18 18 21 21 23 23 20 20 23 23 20 20 20 21 21 21 11 11 1 1 16 16 1 1 15 15 2 2 2 14 14 14 14 14 22 22 14 14 17 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 10 10 10 10 10 10 14 14 14 14 14 14 15 15 17 17 21 21 24 24 24 22 22 25 25 25 18 18 18 18 13 13 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 21 21 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 22 22 22 18 26 18 26 18 26 15 16 15 16 15 16 14 19 16 27 12 13 34 35 36 9 16 37 38 39 7 11 7 11 21 21 7 10 7 10 8 12 8 12 8 11 8 11 5 13 5 13 31 32 33 31 32 33 5 12 2 19 2 19 17 22 17 22 28 29 30 28 29 30 2 27 2 27 6 9 6 166.7547 19.859 -66.3646 146.7397 50.4064 -96.4893 133.3594 -43.1069 1.1516 -175.3146 -114.675 68.8587 0.2125 -179.6327 -0.4849 -178.7727 179.7243 -0.2559 -179.625 61.3895 -60.6207 -2.7312 175.659 -59.5975 -178.7944 62.0685 18.481 -162.1245 164.2344 -16.3712 -178.2918 0.0605 1.6967 -177.7123 -176.3417 4.2493 179.9709 -0.1079 -1.8735 178.0477 -179.9695 0.1097 -0.4053 179.674 179.9343 -0.0829 0.3769 -179.6402 -117.2163 121.6503 2.2831 62.2649 -58.8685 -178.2358 179.9946 0.0137 -176.6861 3.1306 0.0953 179.9119 176.2424 -8.2109 -0.4583 175.0884 -124.6759 -4.292 115.9292 55.5212 175.9051 -63.8736 0.6076 178.7572 -175.2283 2.9213 161.5477 -20.0875 -23.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 675 A 650 A 650 1040 675 101 101 2760.3669879009 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472945076 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.273113 0.000000 1.462564 5.096995 0.000000 1.458844 4.712022 2.513854 0.000000 7.294559 8.549011 8.127665 7.834264 0.000000 4.614745 4.435906 4.362148 5.984990 8.114960 0.000000 2.991563 4.599806 4.349183 3.076023 5.074794 5.926756 0.000000 4.260543 7.150986 4.368226 5.258264 4.592731 5.298814 4.238969 0.000000 3.166128 4.927463 2.941434 4.615761 6.654627 2.251105 4.472519 3.172361 0.000000 1.701737 5.143990 2.497416 2.557247 5.734977 4.870089 2.298210 2.749133 2.902946 0.000000 3.903719 6.059948 4.762574 4.529795 3.411965 5.749817 2.288573 2.362388 3.913633 2.327004 0.000000 5.792107 7.835403 6.323545 6.571397 2.311047 6.583106 4.434471 2.339763 4.817863 4.141356 2.177099 0.000000 5.080319 6.564349 6.079258 5.528708 2.346193 6.684265 2.736413 3.508270 5.088777 3.626256 1.401456 2.243355 0.000000 1.776628 2.550215 2.664909 2.643217 7.428273 3.706365 3.146394 5.028345 3.074803 2.777956 4.326193 6.202218 5.259134 0.000000 2.761104 1.739792 3.809329 2.986417 7.980824 4.684921 3.384806 6.198147 4.394379 3.802989 5.088351 7.085399 5.769994 1.377064 0.000000 2.850039 2.567749 3.237604 4.003513 7.483809 2.336614 4.042012 5.025711 2.393167 3.467209 4.662990 6.186750 5.570750 1.448085 2.374026 0.000000 4.019271 1.720008 4.506216 4.949724 8.076477 2.736810 4.749963 6.200622 3.579087 4.680390 5.582653 7.069070 6.258985 2.323606 2.510912 1.366407 0.000000 2.682384 5.072380 3.784972 3.183540 4.686774 5.398088 1.215072 3.035362 3.631802 1.383163 1.397840 3.551472 2.415219 3.179049 3.870632 3.851887 4.812825 0.000000 3.339720 2.785169 4.521590 2.845540 8.497283 6.162630 3.563281 7.022610 5.667286 4.402934 5.661499 7.793549 6.213215 2.626861 1.496240 3.842581 3.959708 4.343734 0.000000 4.488292 6.947504 4.960202 5.334705 3.451518 5.685366 3.610265 1.224788 3.709002 2.836350 1.401332 1.372091 2.322409 5.055657 6.045588 5.135254 6.166413 2.524384 6.779812 0.000000 6.008325 7.578027 6.816392 6.596378 1.315667 7.075929 3.978984 3.414442 5.467680 4.427776 2.114362 1.375922 1.298277 6.236879 6.881972 6.349222 7.063242 3.438510 7.440169 2.217567 0.000000 3.350498 3.989016 3.260517 4.748103 7.269717 1.338928 4.687399 4.291262 1.216691 3.538793 4.589248 5.678390 5.623531 2.622524 3.792550 1.480939 2.484698 4.117878 5.209258 4.642835 6.132782 0.000000 6.982735 9.073074 7.308605 7.846599 2.874768 7.259522 5.881619 2.992937 5.584417 5.347725 3.604846 1.460314 3.642864 7.428534 8.399536 7.256915 8.144626 4.943378 9.185566 2.519368 2.536413 6.521463 0.000000 7.827445 8.611419 8.845306 8.187452 1.455034 8.853894 5.217265 5.772860 7.539765 6.401955 4.126671 3.630506 2.776327 7.808428 8.122183 7.970465 8.394951 5.166244 8.470296 4.566478 2.359705 7.997385 4.329515 0.000000 5.576490 5.869378 5.108078 7.014523 8.288807 1.450625 6.860307 5.291490 2.667689 5.561487 6.228124 6.611260 7.172799 4.967945 6.054695 3.682211 4.160677 6.141798 7.513706 5.836391 7.317938 2.370338 7.002485 9.197938 0.000000 2.311547 5.683165 2.543714 3.395890 5.693068 4.526615 3.166903 1.956894 2.342697 1.024068 2.459340 3.790505 3.856568 3.305830 4.508641 3.629512 4.922039 2.063820 5.286863 2.421372 4.383229 3.267981 4.808020 6.562904 4.976006 0.000000 5.004383 2.452837 5.351726 6.007460 8.455645 2.560405 5.644656 6.727331 3.989958 5.545385 6.245421 7.499508 6.847518 3.369628 3.562435 2.194837 1.079449 5.645483 4.974855 6.706217 7.527416 2.822465 8.459546 8.791310 3.868135 5.659919 0.000000 3.285419 3.534775 4.641342 2.587580 7.785777 6.591864 2.808629 6.612461 5.767556 4.009840 5.039963 7.204351 5.491558 2.957921 2.136868 4.263722 4.555608 3.738868 1.090581 6.252945 6.758335 5.506538 8.632868 7.702715 7.862757 4.983482 5.583550 0.000000 4.403350 2.761705 5.558447 3.921743 9.036281 6.744930 4.294712 7.945820 6.504348 5.401640 6.441688 8.541949 6.828509 3.468481 2.139856 4.478016 4.272399 5.195429 1.090889 7.618528 8.070305 5.921496 9.948029 8.863990 8.145878 6.278971 5.175641 1.772748 0.000000 3.350683 3.479356 4.321589 2.611344 9.280243 6.525371 4.238944 7.393957 5.988915 4.680887 6.263473 8.406437 6.953844 3.006267 2.140588 4.284801 4.532269 4.884685 1.091219 7.294563 8.163679 5.575518 9.770504 9.329410 7.852614 5.537801 5.555995 1.763961 1.770315 0.000000 7.654597 9.925464 8.016256 8.384175 2.925472 8.303024 6.394502 3.705530 6.540708 5.972150 4.165651 2.097901 4.037004 8.231066 9.158627 8.182001 9.092444 5.513313 9.825543 3.202048 2.874366 7.508784 1.089544 4.316489 8.063423 5.499163 9.457617 9.184439 10.592532 10.391898 0.000000 7.579185 9.205154 7.928677 8.515924 2.877431 7.284972 6.377633 3.743851 5.882982 6.007372 4.176928 2.096368 4.027704 7.799344 8.727628 7.466814 8.216870 5.519006 9.598672 3.224609 2.852197 6.701380 1.089345 4.266967 6.956504 5.476481 8.405641 9.097946 10.288631 10.259764 1.785307 0.000000 6.802969 9.165646 6.912476 7.763693 3.917578 6.914295 6.182747 2.581016 5.186405 5.233233 3.913380 2.069252 4.299934 7.357884 8.453741 7.123237 8.107640 5.114458 9.313321 2.591026 3.377914 6.222395 1.087911 5.365382 6.513826 4.523976 8.410898 8.834216 10.142936 9.809269 1.780917 1.780129 0.000000 8.892210 9.581640 9.877050 9.269962 2.027537 9.704988 6.303289 6.600421 8.451193 7.441134 5.139650 4.338523 3.826813 8.854246 9.167310 8.950948 9.333972 6.232476 9.526595 5.429167 3.218775 8.917792 4.742547 1.086479 9.962754 7.545798 9.663223 8.763192 9.886003 10.400401 4.592436 4.531031 5.823209 0.000000 7.680640 8.706666 8.768130 7.855588 2.092821 9.274857 4.949201 5.934280 7.820737 6.282187 4.117404 3.963882 2.771143 7.807569 8.050327 8.164331 8.646330 5.014935 8.217255 4.728912 2.666894 8.304760 4.802927 1.090333 9.712191 6.560445 9.156673 7.354387 8.620694 9.028249 4.667458 4.957379 5.792375 1.790798 0.000000 7.562398 7.840852 8.640023 7.956808 2.092916 8.330372 4.904898 5.926447 7.234690 6.277817 4.108825 3.957626 2.763958 7.309188 7.519172 7.404215 7.680607 4.992820 7.911936 4.721340 2.661659 7.537339 4.801149 1.090417 8.769774 6.501552 8.026990 7.218199 8.215824 8.839352 5.004903 4.629909 5.778386 1.791029 1.794824 0.000000 5.781209 6.202082 5.466678 7.224478 7.438790 2.092041 6.642647 4.749963 2.669555 5.445396 5.713602 5.815966 6.553730 5.240078 6.343586 4.007966 4.522348 5.859691 7.782280 5.205446 6.550486 2.662572 6.101491 8.397433 1.090434 4.797757 4.247156 8.001475 8.421580 8.223252 7.176753 5.968187 5.651404 9.102887 8.980557 8.006757 0.000000 6.501786 6.263477 6.024726 7.912935 9.125964 2.027379 7.776196 6.350260 3.719664 6.592267 7.222434 7.557253 8.094394 5.729739 6.693511 4.360375 4.556154 7.129830 8.176921 6.856771 8.222351 3.237283 7.891188 9.992417 1.087112 6.046462 4.029784 8.615427 8.717658 8.519912 8.964854 7.746090 7.418682 10.716454 10.561295 9.503991 1.790975 0.000000 5.475964 6.420181 4.745375 6.914656 8.670719 2.091941 7.113025 5.160685 2.669643 5.506476 6.419009 6.788114 7.502310 5.176662 6.373376 4.064423 4.770154 6.294886 7.770331 5.908038 7.631811 2.679858 7.117346 9.670373 1.090269 4.821501 4.641582 8.104194 8.498025 7.979050 8.133675 7.198696 6.491117 10.457384 10.120589 9.337726 1.789073 1.790283 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6557,-.582,1.697;3.4638,-1.052,-2.1461;2.0998,.5624,2.4921;1.8935,-1.927,2.2096;-5.0258,-.6347,-1.2298;2.1961,3.0632,-1.0807;-.3761,-2.134,.1437;-2.0818,1.4612,1.6045;.7736,2.1792,.4234;-.0273,-.3651,1.5689;-2.0206,-.5607,.3843;-3.8012,.6816,.2223;-2.8844,-1.2395,-.4859;2.291,-.4678,.0418;2.8766,-1.5453,-.5844;2.311,.7555,-.7328;2.9291,.5694,-1.9372;-.7621,-1.1035,.659;3.0751,-2.9667,-.1611;-2.5763,.6425,.8395;-3.9185,-.4566,-.5418;1.6777,2.0469,-.38;-4.7935,1.7428,.3694;-5.1101,-1.8468,-2.0304;1.5792,4.3612,-.883;-.3327,.5957,1.7488;3.0697,1.3002,-2.719;2.1205,-3.42,.1084;3.5237,-3.5488,-.9672;3.7301,-3.0212,.71;-5.7011,1.3413,.8189;-5.0187,2.1741,-.6052;-4.3682,2.5055,1.0183;-6.0819,-1.7956,-2.5135;-5.0471,-2.7218,-1.3829;-4.3106,-1.8559,-2.7718;.5239,4.3182,-1.1542;2.118,5.0355,-1.5438;1.6894,4.6725,.1561; 0.2728022 0.1321491 0.1189116 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= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 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= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.07678040404 -2008.07678040 1 2.002424577128e+03 -1.025092870321e+04 3.480091294831e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 740000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.52D-14 1.00D-09 XBig12= 2.28D+02 4.91D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.52D-14 1.00D-09 XBig12= 6.03D+01 1.39D+00. 117 vectors produced by pass 2 Test12= 5.52D-14 1.00D-09 XBig12= 5.63D-01 6.38D-02. 117 vectors produced by pass 3 Test12= 5.52D-14 1.00D-09 XBig12= 5.15D-03 5.53D-03. 117 vectors produced by pass 4 Test12= 5.52D-14 1.00D-09 XBig12= 2.15D-05 2.75D-04. 108 vectors produced by pass 5 Test12= 5.52D-14 1.00D-09 XBig12= 4.05D-08 9.83D-06. 61 vectors produced by pass 6 Test12= 5.52D-14 1.00D-09 XBig12= 6.28D-11 9.63D-07. 4 vectors produced by pass 7 Test12= 5.52D-14 1.00D-09 XBig12= 9.50D-14 4.44D-08. 2 vectors produced by pass 8 Test12= 5.52D-14 1.00D-09 XBig12= 1.48D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 760 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.639 -36.606 350.550 -9.511 25.262 303.236 329.871 -39.675 376.446 -20.990 33.652 336.894 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT105702.900S 2022-06-10T09:12:29.000 -89.10490 -88.90730 -19.19555 -19.18384 -19.14889 -19.14836 -19.13570 -19.13337 -19.13179 -14.42241 -14.39652 -14.38085 -14.35762 -10.35363 -10.34104 -10.32879 -10.32490 -10.25082 -10.23771 -10.22881 -10.22813 -10.22441 -10.22158 -10.21350 -10.18029 -8.16527 -7.99351 -6.12851 -6.12765 -6.12620 -5.95626 -5.95239 -5.94979 -1.15783 -1.14493 -1.12691 -1.11261 -1.08951 -1.05004 -1.04411 -1.03935 -0.97583 -0.95572 -0.92454 -0.86653 -0.80702 -0.79747 -0.76481 -0.75265 -0.74789 -0.71353 -0.69486 -0.66385 -0.64011 -0.63417 -0.62606 -0.59292 -0.58719 -0.57877 -0.54885 -0.54488 -0.54003 -0.52773 -0.51053 -0.50799 -0.49738 -0.49279 -0.48716 -0.48503 -0.48456 -0.47747 -0.46715 -0.46012 -0.44912 -0.44516 -0.43855 -0.42751 -0.42109 -0.41688 -0.41426 -0.40218 -0.39784 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N 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 0.582730 -0.195277 -0.299753 -0.225772 -0.239378 -0.130939 -0.327521 -0.436581 -0.334215 -0.330196 -0.119176 -0.372788 -0.176337 -0.454466 0.476870 -0.383295 -0.093099 0.149347 -0.235725 0.230843 0.355389 0.246684 -0.208376 -0.218218 -0.223738 0.389269 0.236006 0.199403 0.177526 0.211528 0.205010 0.202744 0.200309 0.197847 0.192355 0.191587 0.188949 0.185502 0.184952 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S O O O O O O O N N N N C C C C C C C C C C C C 0.582730 -0.195277 -0.299753 -0.225772 -0.239378 -0.130939 -0.327521 -0.436581 -0.334215 0.059072 -0.119176 -0.372788 -0.176337 -0.454466 0.476870 -0.383295 0.142906 0.149347 0.352732 0.230843 0.355389 0.246684 0.399688 0.363572 0.335664 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Gaussian 16 10-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5084,-.0516,1.9889;3.557,-1.6284,-1.4135;1.9124,1.2816,2.4345;1.6977,-1.1808,2.893;-4.969,-1.0331,-1.219;2.2678,2.606,-1.7065;-.435,-2.0138,.8389;-2.1927,1.8379,1.0487;.7411,2.1972,-.1036;-.1603,.1023,1.6925;-2.0745,-.455,.4924;-3.827,.6668,-.1479;-2.8873,-1.3698,-.1907;2.251,-.4297,.4199;2.8643,-1.6396,.1824;2.3347,.5076,-.6808;3.0276,-.0232,-1.7321;-.8424,-.8801,.9977;3.0194,-2.8685,1.0216;-2.6454,.8242,.5315;-3.907,-.6483,-.5445;1.6939,1.8397,-.7705;-4.8152,1.7148,-.3883;-5.0145,-2.4292,-1.6261;1.6536,3.8983,-1.9448;-.4662,1.0703,1.558;3.2267,.4429,-2.6851;2.0444,-3.2296,1.351;3.513,-3.6602,.4564;3.6158,-2.6554,1.9103;-5.7544,1.4573,.1001;-4.9719,1.8343,-1.4597;-4.4246,2.6398,.0304;-5.9522,-2.5329,-2.1649;-5.0032,-3.0712,-.7449;-4.1687,-2.6515,-2.2775;.6177,3.7671,-2.2592;2.2415,4.3501,-2.7398;1.6995,4.5059,-1.0407; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #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 thiencarbazone_methyl CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 675 A 650 A 650 1040 675 101 101 2760.3669879009 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472945076 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.273113 0.000000 1.462564 5.096995 0.000000 1.458844 4.712022 2.513854 0.000000 7.294559 8.549011 8.127665 7.834264 0.000000 4.614745 4.435906 4.362148 5.984990 8.114960 0.000000 2.991563 4.599806 4.349183 3.076023 5.074794 5.926756 0.000000 4.260543 7.150986 4.368226 5.258264 4.592731 5.298814 4.238969 0.000000 3.166128 4.927463 2.941434 4.615761 6.654627 2.251105 4.472519 3.172361 0.000000 1.701737 5.143990 2.497416 2.557247 5.734977 4.870089 2.298210 2.749133 2.902946 0.000000 3.903719 6.059948 4.762574 4.529795 3.411965 5.749817 2.288573 2.362388 3.913633 2.327004 0.000000 5.792107 7.835403 6.323545 6.571397 2.311047 6.583106 4.434471 2.339763 4.817863 4.141356 2.177099 0.000000 5.080319 6.564349 6.079258 5.528708 2.346193 6.684265 2.736413 3.508270 5.088777 3.626256 1.401456 2.243355 0.000000 1.776628 2.550215 2.664909 2.643217 7.428273 3.706365 3.146394 5.028345 3.074803 2.777956 4.326193 6.202218 5.259134 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8.498025 7.979050 8.133675 7.198696 6.491117 10.457384 10.120589 9.337726 1.789073 1.790283 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6557,-.582,1.697;3.4638,-1.052,-2.1461;2.0998,.5624,2.4921;1.8935,-1.927,2.2096;-5.0258,-.6347,-1.2298;2.1961,3.0632,-1.0807;-.3761,-2.134,.1437;-2.0818,1.4612,1.6045;.7736,2.1792,.4234;-.0273,-.3651,1.5689;-2.0206,-.5607,.3843;-3.8012,.6816,.2223;-2.8844,-1.2395,-.4859;2.291,-.4678,.0418;2.8766,-1.5453,-.5844;2.311,.7555,-.7328;2.9291,.5694,-1.9372;-.7621,-1.1035,.659;3.0751,-2.9667,-.1611;-2.5763,.6425,.8395;-3.9185,-.4566,-.5418;1.6777,2.0469,-.38;-4.7935,1.7428,.3694;-5.1101,-1.8468,-2.0304;1.5792,4.3612,-.883;-.3327,.5957,1.7488;3.0697,1.3002,-2.719;2.1205,-3.42,.1084;3.5237,-3.5488,-.9672;3.7301,-3.0212,.71;-5.7011,1.3413,.8189;-5.0187,2.1741,-.6052;-4.3682,2.5055,1.0183;-6.0819,-1.7956,-2.5135;-5.0471,-2.7218,-1.3829;-4.3106,-1.8559,-2.7718;.5239,4.3182,-1.1542;2.118,5.0355,-1.5438;1.6894,4.6725,.1561; 0.2728022 0.1321491 0.1189116 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= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 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= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.07678040416 -2008.07678040 1 2.002424577679e+03 -1.025092870352e+04 3.480091294588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.52913 2.53218 2.54083 2.54439 2.54605 2.54935 2.55438 2.56174 2.57013 2.58450 2.58747 2.60568 2.63036 2.63453 2.63855 2.65696 2.67050 2.67888 2.70087 2.71079 2.72730 2.73937 2.75676 2.77930 2.79551 2.79790 2.80413 2.81028 2.81700 2.82067 2.82393 2.83168 2.83774 2.84981 2.85856 2.87826 2.88188 2.89000 2.89401 2.89744 2.90062 2.92052 2.92757 2.93953 2.94937 2.95653 2.98397 2.99459 3.00509 3.01586 3.02889 3.03743 3.04536 3.04837 3.05939 3.08753 3.09915 3.11019 3.12658 3.16846 3.17296 3.19339 3.21548 3.22125 3.22255 3.23193 3.25190 3.32341 3.33684 3.34596 3.36184 3.36962 3.39644 3.42114 3.44053 3.46778 3.50548 3.54513 3.55414 3.57337 3.58621 3.59665 3.60089 3.65222 3.67758 3.71694 3.74608 3.75620 3.77999 3.78688 3.80245 3.81089 3.83046 3.83707 3.84195 3.84683 3.93845 3.94392 3.96827 3.97903 4.00136 4.04161 4.04243 4.05815 4.06065 4.11220 4.17570 4.27465 4.33149 4.41190 4.55079 4.67819 4.79333 4.95288 4.97815 5.00706 5.05312 5.05580 5.05953 5.07260 5.09384 5.10514 5.11120 5.12216 5.16625 5.21933 5.27184 5.30950 5.34672 5.34881 5.37882 5.48687 5.63622 5.74752 5.83878 5.85807 5.90011 7.98975 8.19460 17.27101 17.36749 17.43541 17.46163 17.50994 17.56553 23.55305 23.76309 23.82166 23.85169 23.85660 23.86830 23.91446 23.92374 23.94479 23.96270 24.03931 24.09805 35.45506 35.51128 35.56933 35.65080 49.87677 49.89145 49.92360 49.93567 50.01163 50.02057 50.04869 189.16228 189.30770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N 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 0.582730 -0.195277 -0.299753 -0.225772 -0.239378 -0.130939 -0.327521 -0.436581 -0.334215 -0.330196 -0.119176 -0.372788 -0.176337 -0.454466 0.476870 -0.383295 -0.093099 0.149347 -0.235725 0.230843 0.355389 0.246684 -0.208376 -0.218218 -0.223738 0.389269 0.236006 0.199403 0.177526 0.211528 0.205010 0.202744 0.200309 0.197847 0.192355 0.191587 0.188949 0.185502 0.184952 -0.00000 -6.4526 3.5586 -10.9354 13.1865 -105.7535 -147.6184 -165.2476 -0.3022 -9.5130 -2.8190 33.7863 -8.0786 -25.7078 -0.3022 -9.5130 -2.8190 -243.5911 102.7484 -73.7123 6.4217 -26.3025 -89.0543 -42.6455 3.0524 -54.5012 -17.5236 -6570.1672 -2583.0647 -1916.6852 11.5702 156.7592 107.7895 -58.7762 -33.8878 1.1534 -1508.6821 -1479.2283 -822.0877 132.1261 -4.0674 112.0209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2022-06-10T00:00:00.000 0 Wavefunction thiencarbazone_methyl CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.0767804 RMSD=2.469e-09 Dipole=-2.238455,0.032839,-4.6800833 Quadrupole=25.8437715,-8.3985232,-17.4452483,-1.6571817,-3.8503985,-5.6294806 PG=C01 [X(C12H14N4O7S2)] 0 1.5083756592 -0.0516190466 1.9889045954 0 3.5569986853 -1.6283604389 -1.413524265 0 1.9123809994 1.2815553398 2.4344598487 0 1.6977267923 -1.1807905238 2.8929753709 0 -4.9690410697 -1.0330606675 -1.2189672133 0 2.2678356518 2.6059590583 -1.7065474896 0 -0.435046884 -2.0137527155 0.8388657682 0 -2.1926782303 1.8379426808 1.0487022838 0 0.741093823 2.1971696145 -0.1036045139 0 -0.1602705497 0.1022700352 1.6925124546 0 -2.0744779895 -0.4549699256 0.4924126169 0 -3.8270335694 0.6667920291 -0.1478668042 0 -2.8872566526 -1.3697815203 -0.1906616892 0 2.251033037 -0.4297077059 0.4198553057 0 2.8643399923 -1.6395732532 0.1824004216 0 2.334665099 0.5076005889 -0.6807847037 0 3.0276008145 -0.023153265 -1.7320738367 0 -0.8424436365 -0.8800872043 0.9977073147 0 3.0193546853 -2.8685458317 1.0216441354 0 -2.6453867489 0.8241956688 0.5315207096 0 -3.9069641851 -0.6483016189 -0.5444795857 0 1.6938984652 1.8397239771 -0.7704871415 0 -4.8151592852 1.7147883351 -0.3883426224 0 -5.0144625403 -2.4292274864 -1.6261265915 0 1.6535635876 3.8983264067 -1.9448081132 0 -0.4661876662 1.0702711902 1.5579615427 0 3.2266708148 0.4429383857 -2.6851429857 0 2.0444183797 -3.2296272488 1.3510153197 0 3.5130285026 -3.6602484192 0.4563719073 0 3.6157543995 -2.6554327164 1.9102665621 0 -5.7544363682 1.4572590524 0.1000661803 0 -4.9719431119 1.8342805938 -1.459702556 0 -4.4246477991 2.6398304461 0.0304037983 0 -5.9522109416 -2.532863518 -2.1649447248 0 -5.0032114506 -3.0711930412 -0.7448894495 0 -4.1686598409 -2.6514825397 -2.2774564164 0 0.6177077638 3.7671234573 -2.2591885727 0 2.2415176454 4.3500656388 -2.7398264272 0 1.6994888798 4.5059186159 -1.0407008649 Gaussian 16 10-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5084,-.0516,1.9889;3.557,-1.6284,-1.4135;1.9124,1.2816,2.4345;1.6977,-1.1808,2.893;-4.969,-1.0331,-1.219;2.2678,2.606,-1.7065;-.435,-2.0138,.8389;-2.1927,1.8379,1.0487;.7411,2.1972,-.1036;-.1603,.1023,1.6925;-2.0745,-.455,.4924;-3.827,.6668,-.1479;-2.8873,-1.3698,-.1907;2.251,-.4297,.4199;2.8643,-1.6396,.1824;2.3347,.5076,-.6808;3.0276,-.0232,-1.7321;-.8424,-.8801,.9977;3.0194,-2.8685,1.0216;-2.6454,.8242,.5315;-3.907,-.6483,-.5445;1.6939,1.8397,-.7705;-4.8152,1.7148,-.3883;-5.0145,-2.4292,-1.6261;1.6536,3.8983,-1.9448;-.4662,1.0703,1.558;3.2267,.4429,-2.6851;2.0444,-3.2296,1.351;3.513,-3.6602,.4564;3.6158,-2.6554,1.9103;-5.7544,1.4573,.1001;-4.9719,1.8343,-1.4597;-4.4246,2.6398,.0304;-5.9522,-2.5329,-2.1649;-5.0032,-3.0712,-.7449;-4.1687,-2.6515,-2.2775;.6177,3.7671,-2.2592;2.2415,4.3501,-2.7398;1.6995,4.5059,-1.0407; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #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 thiencarbazone_methyl CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 675 A 650 A 650 1040 675 101 101 2760.3669879009 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472945076 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.273113 0.000000 1.462564 5.096995 0.000000 1.458844 4.712022 2.513854 0.000000 7.294559 8.549011 8.127665 7.834264 0.000000 4.614745 4.435906 4.362148 5.984990 8.114960 0.000000 2.991563 4.599806 4.349183 3.076023 5.074794 5.926756 0.000000 4.260543 7.150986 4.368226 5.258264 4.592731 5.298814 4.238969 0.000000 3.166128 4.927463 2.941434 4.615761 6.654627 2.251105 4.472519 3.172361 0.000000 1.701737 5.143990 2.497416 2.557247 5.734977 4.870089 2.298210 2.749133 2.902946 0.000000 3.903719 6.059948 4.762574 4.529795 3.411965 5.749817 2.288573 2.362388 3.913633 2.327004 0.000000 5.792107 7.835403 6.323545 6.571397 2.311047 6.583106 4.434471 2.339763 4.817863 4.141356 2.177099 0.000000 5.080319 6.564349 6.079258 5.528708 2.346193 6.684265 2.736413 3.508270 5.088777 3.626256 1.401456 2.243355 0.000000 1.776628 2.550215 2.664909 2.643217 7.428273 3.706365 3.146394 5.028345 3.074803 2.777956 4.326193 6.202218 5.259134 0.000000 2.761104 1.739792 3.809329 2.986417 7.980824 4.684921 3.384806 6.198147 4.394379 3.802989 5.088351 7.085399 5.769994 1.377064 0.000000 2.850039 2.567749 3.237604 4.003513 7.483809 2.336614 4.042012 5.025711 2.393167 3.467209 4.662990 6.186750 5.570750 1.448085 2.374026 0.000000 4.019271 1.720008 4.506216 4.949724 8.076477 2.736810 4.749963 6.200622 3.579087 4.680390 5.582653 7.069070 6.258985 2.323606 2.510912 1.366407 0.000000 2.682384 5.072380 3.784972 3.183540 4.686774 5.398088 1.215072 3.035362 3.631802 1.383163 1.397840 3.551472 2.415219 3.179049 3.870632 3.851887 4.812825 0.000000 3.339720 2.785169 4.521590 2.845540 8.497283 6.162630 3.563281 7.022610 5.667286 4.402934 5.661499 7.793549 6.213215 2.626861 1.496240 3.842581 3.959708 4.343734 0.000000 4.488292 6.947504 4.960202 5.334705 3.451518 5.685366 3.610265 1.224788 3.709002 2.836350 1.401332 1.372091 2.322409 5.055657 6.045588 5.135254 6.166413 2.524384 6.779812 0.000000 6.008325 7.578027 6.816392 6.596378 1.315667 7.075929 3.978984 3.414442 5.467680 4.427776 2.114362 1.375922 1.298277 6.236879 6.881972 6.349222 7.063242 3.438510 7.440169 2.217567 0.000000 3.350498 3.989016 3.260517 4.748103 7.269717 1.338928 4.687399 4.291262 1.216691 3.538793 4.589248 5.678390 5.623531 2.622524 3.792550 1.480939 2.484698 4.117878 5.209258 4.642835 6.132782 0.000000 6.982735 9.073074 7.308605 7.846599 2.874768 7.259522 5.881619 2.992937 5.584417 5.347725 3.604846 1.460314 3.642864 7.428534 8.399536 7.256915 8.144626 4.943378 9.185566 2.519368 2.536413 6.521463 0.000000 7.827445 8.611419 8.845306 8.187452 1.455034 8.853894 5.217265 5.772860 7.539765 6.401955 4.126671 3.630506 2.776327 7.808428 8.122183 7.970465 8.394951 5.166244 8.470296 4.566478 2.359705 7.997385 4.329515 0.000000 5.576490 5.869378 5.108078 7.014523 8.288807 1.450625 6.860307 5.291490 2.667689 5.561487 6.228124 6.611260 7.172799 4.967945 6.054695 3.682211 4.160677 6.141798 7.513706 5.836391 7.317938 2.370338 7.002485 9.197938 0.000000 2.311547 5.683165 2.543714 3.395890 5.693068 4.526615 3.166903 1.956894 2.342697 1.024068 2.459340 3.790505 3.856568 3.305830 4.508641 3.629512 4.922039 2.063820 5.286863 2.421372 4.383229 3.267981 4.808020 6.562904 4.976006 0.000000 5.004383 2.452837 5.351726 6.007460 8.455645 2.560405 5.644656 6.727331 3.989958 5.545385 6.245421 7.499508 6.847518 3.369628 3.562435 2.194837 1.079449 5.645483 4.974855 6.706217 7.527416 2.822465 8.459546 8.791310 3.868135 5.659919 0.000000 3.285419 3.534775 4.641342 2.587580 7.785777 6.591864 2.808629 6.612461 5.767556 4.009840 5.039963 7.204351 5.491558 2.957921 2.136868 4.263722 4.555608 3.738868 1.090581 6.252945 6.758335 5.506538 8.632868 7.702715 7.862757 4.983482 5.583550 0.000000 4.403350 2.761705 5.558447 3.921743 9.036281 6.744930 4.294712 7.945820 6.504348 5.401640 6.441688 8.541949 6.828509 3.468481 2.139856 4.478016 4.272399 5.195429 1.090889 7.618528 8.070305 5.921496 9.948029 8.863990 8.145878 6.278971 5.175641 1.772748 0.000000 3.350683 3.479356 4.321589 2.611344 9.280243 6.525371 4.238944 7.393957 5.988915 4.680887 6.263473 8.406437 6.953844 3.006267 2.140588 4.284801 4.532269 4.884685 1.091219 7.294563 8.163679 5.575518 9.770504 9.329410 7.852614 5.537801 5.555995 1.763961 1.770315 0.000000 7.654597 9.925464 8.016256 8.384175 2.925472 8.303024 6.394502 3.705530 6.540708 5.972150 4.165651 2.097901 4.037004 8.231066 9.158627 8.182001 9.092444 5.513313 9.825543 3.202048 2.874366 7.508784 1.089544 4.316489 8.063423 5.499163 9.457617 9.184439 10.592532 10.391898 0.000000 7.579185 9.205154 7.928677 8.515924 2.877431 7.284972 6.377633 3.743851 5.882982 6.007372 4.176928 2.096368 4.027704 7.799344 8.727628 7.466814 8.216870 5.519006 9.598672 3.224609 2.852197 6.701380 1.089345 4.266967 6.956504 5.476481 8.405641 9.097946 10.288631 10.259764 1.785307 0.000000 6.802969 9.165646 6.912476 7.763693 3.917578 6.914295 6.182747 2.581016 5.186405 5.233233 3.913380 2.069252 4.299934 7.357884 8.453741 7.123237 8.107640 5.114458 9.313321 2.591026 3.377914 6.222395 1.087911 5.365382 6.513826 4.523976 8.410898 8.834216 10.142936 9.809269 1.780917 1.780129 0.000000 8.892210 9.581640 9.877050 9.269962 2.027537 9.704988 6.303289 6.600421 8.451193 7.441134 5.139650 4.338523 3.826813 8.854246 9.167310 8.950948 9.333972 6.232476 9.526595 5.429167 3.218775 8.917792 4.742547 1.086479 9.962754 7.545798 9.663223 8.763192 9.886003 10.400401 4.592436 4.531031 5.823209 0.000000 7.680640 8.706666 8.768130 7.855588 2.092821 9.274857 4.949201 5.934280 7.820737 6.282187 4.117404 3.963882 2.771143 7.807569 8.050327 8.164331 8.646330 5.014935 8.217255 4.728912 2.666894 8.304760 4.802927 1.090333 9.712191 6.560445 9.156673 7.354387 8.620694 9.028249 4.667458 4.957379 5.792375 1.790798 0.000000 7.562398 7.840852 8.640023 7.956808 2.092916 8.330372 4.904898 5.926447 7.234690 6.277817 4.108825 3.957626 2.763958 7.309188 7.519172 7.404215 7.680607 4.992820 7.911936 4.721340 2.661659 7.537339 4.801149 1.090417 8.769774 6.501552 8.026990 7.218199 8.215824 8.839352 5.004903 4.629909 5.778386 1.791029 1.794824 0.000000 5.781209 6.202082 5.466678 7.224478 7.438790 2.092041 6.642647 4.749963 2.669555 5.445396 5.713602 5.815966 6.553730 5.240078 6.343586 4.007966 4.522348 5.859691 7.782280 5.205446 6.550486 2.662572 6.101491 8.397433 1.090434 4.797757 4.247156 8.001475 8.421580 8.223252 7.176753 5.968187 5.651404 9.102887 8.980557 8.006757 0.000000 6.501786 6.263477 6.024726 7.912935 9.125964 2.027379 7.776196 6.350260 3.719664 6.592267 7.222434 7.557253 8.094394 5.729739 6.693511 4.360375 4.556154 7.129830 8.176921 6.856771 8.222351 3.237283 7.891188 9.992417 1.087112 6.046462 4.029784 8.615427 8.717658 8.519912 8.964854 7.746090 7.418682 10.716454 10.561295 9.503991 1.790975 0.000000 5.475964 6.420181 4.745375 6.914656 8.670719 2.091941 7.113025 5.160685 2.669643 5.506476 6.419009 6.788114 7.502310 5.176662 6.373376 4.064423 4.770154 6.294886 7.770331 5.908038 7.631811 2.679858 7.117346 9.670373 1.090269 4.821501 4.641582 8.104194 8.498025 7.979050 8.133675 7.198696 6.491117 10.457384 10.120589 9.337726 1.789073 1.790283 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6557,-.582,1.697;3.4638,-1.052,-2.1461;2.0998,.5624,2.4921;1.8935,-1.927,2.2096;-5.0258,-.6347,-1.2298;2.1961,3.0632,-1.0807;-.3761,-2.134,.1437;-2.0818,1.4612,1.6045;.7736,2.1792,.4234;-.0273,-.3651,1.5689;-2.0206,-.5607,.3843;-3.8012,.6816,.2223;-2.8844,-1.2395,-.4859;2.291,-.4678,.0418;2.8766,-1.5453,-.5844;2.311,.7555,-.7328;2.9291,.5694,-1.9372;-.7621,-1.1035,.659;3.0751,-2.9667,-.1611;-2.5763,.6425,.8395;-3.9185,-.4566,-.5418;1.6777,2.0469,-.38;-4.7935,1.7428,.3694;-5.1101,-1.8468,-2.0304;1.5792,4.3612,-.883;-.3327,.5957,1.7488;3.0697,1.3002,-2.719;2.1205,-3.42,.1084;3.5237,-3.5488,-.9672;3.7301,-3.0212,.71;-5.7011,1.3413,.8189;-5.0187,2.1741,-.6052;-4.3682,2.5055,1.0183;-6.0819,-1.7956,-2.5135;-5.0471,-2.7218,-1.3829;-4.3106,-1.8559,-2.7718;.5239,4.3182,-1.1542;2.118,5.0355,-1.5438;1.6894,4.6725,.1561; 0.2728022 0.1321491 0.1189116 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= 650 RedAO= T EigKep= 2.33D-06 NBF= 650 NBsUse= 648 1.00D-06 EigRej= 8.21D-07 NBFU= 648 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= 655 655 655 655 655 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.07678040416 -2008.07678040 1 2.002424577679e+03 -1.025092870352e+04 3.480091294588e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773944358 LenY= 3773488058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6876 264.49 0.0247 0.000 101 102 0.69035 101 103 -0.12465 -2007.90451426 2 Singlet-A 4.8546 255.40 0.1163 0.000 101 102 0.11599 101 103 0.66930 101 104 0.14213 3 Singlet-A 4.9814 248.89 0.0786 0.000 98 102 -0.10758 99 102 -0.12062 99 103 -0.15321 100 102 0.61251 100 103 -0.20930 4 Singlet-A 5.1378 241.32 0.0022 0.000 98 102 -0.33766 99 102 0.30041 100 102 0.12792 100 103 0.48550 101 104 0.10758 5 Singlet-A 5.2020 238.34 0.0526 0.000 98 102 0.20517 99 102 -0.10730 101 103 -0.13061 101 104 0.63806 6 Singlet-A 5.2192 237.56 0.0067 0.000 97 102 -0.10164 98 102 0.46340 100 102 0.20345 100 103 0.37105 100 104 0.10351 101 104 -0.21800 7 Singlet-A 5.3977 229.70 0.0083 0.000 98 102 -0.17279 99 102 -0.37974 100 102 -0.10538 100 104 0.51635 8 Singlet-A 5.5662 222.74 0.2278 0.000 98 102 0.10382 99 102 0.37020 99 103 -0.36715 100 102 -0.11986 100 103 -0.19195 100 104 0.37494 9 Singlet-A 5.7703 214.87 0.2447 0.000 99 102 0.23352 99 103 0.50450 99 104 0.23653 99 105 0.10785 100 103 -0.12125 100 104 0.14142 100 105 0.21710 10 Singlet-A 5.8843 210.70 0.0127 0.000 94 103 0.18604 94 104 0.15490 95 103 0.34395 95 104 0.23413 96 103 -0.32081 96 104 -0.23762 97 103 -0.12346 99 103 -0.10454 100 105 0.12845 PT43076.200S 2022-06-10T09:58:29.000 -89.10490 -88.90730 -19.19555 -19.18384 -19.14889 -19.14836 -19.13570 -19.13337 -19.13179 -14.42241 -14.39652 -14.38085 -14.35762 -10.35363 -10.34104 -10.32879 -10.32490 -10.25082 -10.23771 -10.22881 -10.22813 -10.22441 -10.22158 -10.21350 -10.18029 -8.16527 -7.99351 -6.12851 -6.12765 -6.12620 -5.95626 -5.95239 -5.94979 -1.15783 -1.14493 -1.12691 -1.11261 -1.08951 -1.05004 -1.04411 -1.03935 -0.97583 -0.95572 -0.92454 -0.86653 -0.80702 -0.79747 -0.76481 -0.75265 -0.74789 -0.71353 -0.69486 -0.66385 -0.64011 -0.63417 -0.62606 -0.59292 -0.58719 -0.57877 -0.54885 -0.54488 -0.54003 -0.52773 -0.51053 -0.50799 -0.49738 -0.49279 -0.48716 -0.48503 -0.48456 -0.47747 -0.46715 -0.46012 -0.44912 -0.44516 -0.43855 -0.42751 -0.42109 -0.41688 -0.41426 -0.40218 -0.39784 -0.38971 -0.38739 -0.38448 -0.38018 -0.37139 -0.36523 -0.36078 -0.35486 -0.34776 -0.34388 -0.33115 -0.32387 -0.31938 -0.31398 -0.30845 -0.30494 -0.28877 -0.26755 -0.25521 -0.06344 -0.05515 -0.04191 -0.01126 -0.00260 0.00816 0.01564 0.01807 0.02312 0.02399 0.02777 0.03076 0.03177 0.03545 0.03676 0.03811 0.04126 0.04675 0.04830 0.05154 0.05366 0.05569 0.06177 0.06276 0.06611 0.07067 0.07443 0.07891 0.08083 0.08217 0.08635 0.08897 0.09201 0.09328 0.09541 0.10015 0.10955 0.11208 0.11337 0.11642 0.11859 0.12257 0.12637 0.12853 0.13227 0.13465 0.14031 0.14073 0.14314 0.14601 0.14724 0.15353 0.15485 0.15771 0.16266 0.16433 0.16654 0.17011 0.17181 0.17650 0.17883 0.18322 0.18598 0.18812 0.19184 0.19403 0.19530 0.20036 0.20339 0.20844 0.20975 0.21322 0.21529 0.21888 0.22230 0.22475 0.22724 0.23261 0.23462 0.23711 0.23927 0.24148 0.24324 0.25151 0.25235 0.25589 0.25953 0.26180 0.26383 0.26783 0.26874 0.27277 0.27702 0.27808 0.28211 0.28520 0.29040 0.29362 0.29473 0.29955 0.30112 0.30555 0.31098 0.31270 0.31532 0.31579 0.32056 0.32466 0.32877 0.32948 0.33055 0.33434 0.34131 0.34460 0.35042 0.35229 0.35482 0.35848 0.36395 0.36634 0.36777 0.37341 0.37902 0.38012 0.38704 0.38930 0.39612 0.39714 0.40282 0.40604 0.40983 0.41623 0.42342 0.42645 0.43075 0.43395 0.44023 0.44593 0.44758 0.45243 0.45314 0.46754 0.46875 0.47253 0.48235 0.49156 0.49511 0.50232 0.50721 0.51246 0.51454 0.52670 0.53252 0.53428 0.53878 0.54945 0.55852 0.56391 0.56960 0.57885 0.58050 0.59279 0.59855 0.60222 0.60735 0.61263 0.61452 0.62028 0.63093 0.63183 0.64117 0.64372 0.65772 0.66442 0.67025 0.67314 0.68195 0.68530 0.69194 0.69701 0.70378 0.70672 0.71861 0.71975 0.72292 0.73116 0.73506 0.73726 0.74256 0.74554 0.75504 0.75775 0.76149 0.77902 0.78355 0.79078 0.79629 0.81345 0.82021 0.83199 0.84025 0.84635 0.85439 0.86760 0.87204 0.87627 0.88577 0.89005 0.90126 0.91306 0.91928 0.92451 0.93842 0.94490 0.95148 0.95369 0.96379 0.96899 0.97654 0.98805 0.99425 1.00574 1.01287 1.01699 1.01992 1.02710 1.03596 1.04033 1.04563 1.05092 1.05539 1.05907 1.07779 1.08597 1.09078 1.10924 1.12330 1.12625 1.12723 1.13783 1.14422 1.14841 1.15950 1.16114 1.17126 1.17551 1.18722 1.19250 1.20427 1.20501 1.21121 1.21365 1.22314 1.22784 1.22972 1.24024 1.24889 1.26126 1.27447 1.28411 1.28782 1.29676 1.31043 1.31708 1.31796 1.32882 1.33086 1.34523 1.34791 1.36630 1.37726 1.37942 1.40829 1.41748 1.42729 1.43110 1.43895 1.44279 1.44846 1.45409 1.45697 1.46694 1.47550 1.47813 1.48246 1.48424 1.52227 1.54161 1.54340 1.54597 1.55604 1.56658 1.57898 1.58363 1.59342 1.59963 1.60487 1.61224 1.61957 1.63483 1.64903 1.65687 1.66585 1.67138 1.68080 1.68508 1.69705 1.70267 1.70899 1.71651 1.72313 1.73317 1.73666 1.74027 1.75347 1.76640 1.76900 1.78095 1.78689 1.79617 1.80320 1.82335 1.83160 1.83847 1.85210 1.85705 1.85993 1.87226 1.88290 1.89376 1.92199 1.95065 1.95454 1.96402 1.97736 1.98272 1.98794 1.99525 2.00287 2.02407 2.03426 2.04900 2.05453 2.06185 2.06471 2.08637 2.10013 2.10545 2.10924 2.11357 2.12082 2.12990 2.13939 2.14789 2.16483 2.18125 2.18910 2.20296 2.20648 2.21953 2.23565 2.25991 2.28107 2.32378 2.37925 2.38112 2.42005 2.43206 2.43809 2.44048 2.45212 2.45935 2.47545 2.48170 2.50040 2.50471 2.51726 2.52913 2.53218 2.54083 2.54439 2.54605 2.54935 2.55438 2.56174 2.57013 2.58450 2.58747 2.60568 2.63036 2.63453 2.63855 2.65696 2.67050 2.67888 2.70087 2.71079 2.72730 2.73937 2.75676 2.77930 2.79551 2.79790 2.80413 2.81028 2.81700 2.82067 2.82393 2.83168 2.83774 2.84981 2.85856 2.87826 2.88188 2.89000 2.89401 2.89744 2.90062 2.92052 2.92757 2.93953 2.94937 2.95653 2.98397 2.99459 3.00509 3.01586 3.02889 3.03743 3.04536 3.04837 3.05939 3.08753 3.09915 3.11019 3.12658 3.16846 3.17296 3.19339 3.21548 3.22125 3.22255 3.23193 3.25190 3.32341 3.33684 3.34596 3.36184 3.36962 3.39644 3.42114 3.44053 3.46778 3.50548 3.54513 3.55414 3.57337 3.58621 3.59665 3.60089 3.65222 3.67758 3.71694 3.74608 3.75620 3.77999 3.78688 3.80245 3.81089 3.83046 3.83707 3.84195 3.84683 3.93845 3.94392 3.96827 3.97903 4.00136 4.04161 4.04243 4.05815 4.06065 4.11220 4.17570 4.27465 4.33149 4.41190 4.55079 4.67819 4.79333 4.95288 4.97815 5.00706 5.05312 5.05580 5.05953 5.07260 5.09384 5.10514 5.11120 5.12216 5.16625 5.21933 5.27184 5.30950 5.34672 5.34881 5.37882 5.48687 5.63622 5.74752 5.83878 5.85807 5.90011 7.98975 8.19460 17.27101 17.36749 17.43541 17.46163 17.50994 17.56553 23.55305 23.76309 23.82166 23.85169 23.85660 23.86830 23.91446 23.92374 23.94479 23.96270 24.03931 24.09805 35.45506 35.51128 35.56933 35.65080 49.87677 49.89145 49.92360 49.93567 50.01163 50.02057 50.04869 189.16228 189.30770 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N 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 0.582730 -0.195277 -0.299753 -0.225772 -0.239378 -0.130939 -0.327521 -0.436581 -0.334215 -0.330196 -0.119176 -0.372788 -0.176337 -0.454466 0.476870 -0.383295 -0.093099 0.149347 -0.235725 0.230843 0.355389 0.246684 -0.208376 -0.218218 -0.223738 0.389269 0.236006 0.199403 0.177526 0.211528 0.205010 0.202744 0.200309 0.197847 0.192355 0.191587 0.188949 0.185502 0.184952 -0.00000 -6.4526 3.5586 -10.9354 13.1865 -105.7535 -147.6184 -165.2476 -0.3022 -9.5130 -2.8190 33.7863 -8.0786 -25.7078 -0.3022 -9.5130 -2.8190 -243.5911 102.7484 -73.7123 6.4217 -26.3025 -89.0543 -42.6455 3.0524 -54.5012 -17.5236 -6570.1672 -2583.0647 -1916.6852 11.5702 156.7592 107.7895 -58.7762 -33.8878 1.1534 -1508.6821 -1479.2283 -822.0877 132.1261 -4.0674 112.0209 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2022-06-10T00:00:00.000 0 Electronic spectrum thiencarbazone_methyl CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.0767804 RMSD=3.534e-09 PG=C01 [X(C12H14N4O7S2)] 0 1.5083756592 -0.0516190466 1.9889045954 0 3.5569986853 -1.6283604389 -1.413524265 0 1.9123809994 1.2815553398 2.4344598487 0 1.6977267923 -1.1807905238 2.8929753709 0 -4.9690410697 -1.0330606675 -1.2189672133 0 2.2678356518 2.6059590583 -1.7065474896 0 -0.435046884 -2.0137527155 0.8388657682 0 -2.1926782303 1.8379426808 1.0487022838 0 0.741093823 2.1971696145 -0.1036045139 0 -0.1602705497 0.1022700352 1.6925124546 0 -2.0744779895 -0.4549699256 0.4924126169 0 -3.8270335694 0.6667920291 -0.1478668042 0 -2.8872566526 -1.3697815203 -0.1906616892 0 2.251033037 -0.4297077059 0.4198553057 0 2.8643399923 -1.6395732532 0.1824004216 0 2.334665099 0.5076005889 -0.6807847037 0 3.0276008145 -0.023153265 -1.7320738367 0 -0.8424436365 -0.8800872043 0.9977073147 0 3.0193546853 -2.8685458317 1.0216441354 0 -2.6453867489 0.8241956688 0.5315207096 0 -3.9069641851 -0.6483016189 -0.5444795857 0 1.6938984652 1.8397239771 -0.7704871415 0 -4.8151592852 1.7147883351 -0.3883426224 0 -5.0144625403 -2.4292274864 -1.6261265915 0 1.6535635876 3.8983264067 -1.9448081132 0 -0.4661876662 1.0702711902 1.5579615427 0 3.2266708148 0.4429383857 -2.6851429857 0 2.0444183797 -3.2296272488 1.3510153197 0 3.5130285026 -3.6602484192 0.4563719073 0 3.6157543995 -2.6554327164 1.9102665621 0 -5.7544363682 1.4572590524 0.1000661803 0 -4.9719431119 1.8342805938 -1.459702556 0 -4.4246477991 2.6398304461 0.0304037983 0 -5.9522109416 -2.532863518 -2.1649447248 0 -5.0032114506 -3.0711930412 -0.7448894495 0 -4.1686598409 -2.6514825397 -2.2774564164 0 0.6177077638 3.7671234573 -2.2591885727 0 2.2415176454 4.3500656388 -2.7398264272 0 1.6994888798 4.5059186159 -1.0407008649 Gaussian 16 10-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C12H14N4O7S2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5084,-.0516,1.9889;3.557,-1.6284,-1.4135;1.9124,1.2816,2.4345;1.6977,-1.1808,2.893;-4.969,-1.0331,-1.219;2.2678,2.606,-1.7065;-.435,-2.0138,.8389;-2.1927,1.8379,1.0487;.7411,2.1972,-.1036;-.1603,.1023,1.6925;-2.0745,-.455,.4924;-3.827,.6668,-.1479;-2.8873,-1.3698,-.1907;2.251,-.4297,.4199;2.8643,-1.6396,.1824;2.3347,.5076,-.6808;3.0276,-.0232,-1.7321;-.8424,-.8801,.9977;3.0194,-2.8685,1.0216;-2.6454,.8242,.5315;-3.907,-.6483,-.5445;1.6939,1.8397,-.7705;-4.8152,1.7148,-.3883;-5.0145,-2.4292,-1.6261;1.6536,3.8983,-1.9448;-.4662,1.0703,1.558;3.2267,.4429,-2.6851;2.0444,-3.2296,1.351;3.513,-3.6602,.4564;3.6158,-2.6554,1.9103;-5.7544,1.4573,.1001;-4.9719,1.8343,-1.4597;-4.4246,2.6398,.0304;-5.9522,-2.5329,-2.1649;-5.0032,-3.0712,-.7449;-4.1687,-2.6515,-2.2775;.6177,3.7671,-2.2592;2.2415,4.3501,-2.7398;1.6995,4.5059,-1.0407; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolinon #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 thiencarbazone_methyl CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 32 32 16 16 16 16 16 16 16 14 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 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 2 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 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1267 A 1117 A 1117 1632 1267 101 101 2760.3669879009 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0472945076 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.273113 0.000000 1.462564 5.096995 0.000000 1.458844 4.712022 2.513854 0.000000 7.294559 8.549011 8.127665 7.834264 0.000000 4.614745 4.435906 4.362148 5.984990 8.114960 0.000000 2.991563 4.599806 4.349183 3.076023 5.074794 5.926756 0.000000 4.260543 7.150986 4.368226 5.258264 4.592731 5.298814 4.238969 0.000000 3.166128 4.927463 2.941434 4.615761 6.654627 2.251105 4.472519 3.172361 0.000000 1.701737 5.143990 2.497416 2.557247 5.734977 4.870089 2.298210 2.749133 2.902946 0.000000 3.903719 6.059948 4.762574 4.529795 3.411965 5.749817 2.288573 2.362388 3.913633 2.327004 0.000000 5.792107 7.835403 6.323545 6.571397 2.311047 6.583106 4.434471 2.339763 4.817863 4.141356 2.177099 0.000000 5.080319 6.564349 6.079258 5.528708 2.346193 6.684265 2.736413 3.508270 5.088777 3.626256 1.401456 2.243355 0.000000 1.776628 2.550215 2.664909 2.643217 7.428273 3.706365 3.146394 5.028345 3.074803 2.777956 4.326193 6.202218 5.259134 0.000000 2.761104 1.739792 3.809329 2.986417 7.980824 4.684921 3.384806 6.198147 4.394379 3.802989 5.088351 7.085399 5.769994 1.377064 0.000000 2.850039 2.567749 3.237604 4.003513 7.483809 2.336614 4.042012 5.025711 2.393167 3.467209 4.662990 6.186750 5.570750 1.448085 2.374026 0.000000 4.019271 1.720008 4.506216 4.949724 8.076477 2.736810 4.749963 6.200622 3.579087 4.680390 5.582653 7.069070 6.258985 2.323606 2.510912 1.366407 0.000000 2.682384 5.072380 3.784972 3.183540 4.686774 5.398088 1.215072 3.035362 3.631802 1.383163 1.397840 3.551472 2.415219 3.179049 3.870632 3.851887 4.812825 0.000000 3.339720 2.785169 4.521590 2.845540 8.497283 6.162630 3.563281 7.022610 5.667286 4.402934 5.661499 7.793549 6.213215 2.626861 1.496240 3.842581 3.959708 4.343734 0.000000 4.488292 6.947504 4.960202 5.334705 3.451518 5.685366 3.610265 1.224788 3.709002 2.836350 1.401332 1.372091 2.322409 5.055657 6.045588 5.135254 6.166413 2.524384 6.779812 0.000000 6.008325 7.578027 6.816392 6.596378 1.315667 7.075929 3.978984 3.414442 5.467680 4.427776 2.114362 1.375922 1.298277 6.236879 6.881972 6.349222 7.063242 3.438510 7.440169 2.217567 0.000000 3.350498 3.989016 3.260517 4.748103 7.269717 1.338928 4.687399 4.291262 1.216691 3.538793 4.589248 5.678390 5.623531 2.622524 3.792550 1.480939 2.484698 4.117878 5.209258 4.642835 6.132782 0.000000 6.982735 9.073074 7.308605 7.846599 2.874768 7.259522 5.881619 2.992937 5.584417 5.347725 3.604846 1.460314 3.642864 7.428534 8.399536 7.256915 8.144626 4.943378 9.185566 2.519368 2.536413 6.521463 0.000000 7.827445 8.611419 8.845306 8.187452 1.455034 8.853894 5.217265 5.772860 7.539765 6.401955 4.126671 3.630506 2.776327 7.808428 8.122183 7.970465 8.394951 5.166244 8.470296 4.566478 2.359705 7.997385 4.329515 0.000000 5.576490 5.869378 5.108078 7.014523 8.288807 1.450625 6.860307 5.291490 2.667689 5.561487 6.228124 6.611260 7.172799 4.967945 6.054695 3.682211 4.160677 6.141798 7.513706 5.836391 7.317938 2.370338 7.002485 9.197938 0.000000 2.311547 5.683165 2.543714 3.395890 5.693068 4.526615 3.166903 1.956894 2.342697 1.024068 2.459340 3.790505 3.856568 3.305830 4.508641 3.629512 4.922039 2.063820 5.286863 2.421372 4.383229 3.267981 4.808020 6.562904 4.976006 0.000000 5.004383 2.452837 5.351726 6.007460 8.455645 2.560405 5.644656 6.727331 3.989958 5.545385 6.245421 7.499508 6.847518 3.369628 3.562435 2.194837 1.079449 5.645483 4.974855 6.706217 7.527416 2.822465 8.459546 8.791310 3.868135 5.659919 0.000000 3.285419 3.534775 4.641342 2.587580 7.785777 6.591864 2.808629 6.612461 5.767556 4.009840 5.039963 7.204351 5.491558 2.957921 2.136868 4.263722 4.555608 3.738868 1.090581 6.252945 6.758335 5.506538 8.632868 7.702715 7.862757 4.983482 5.583550 0.000000 4.403350 2.761705 5.558447 3.921743 9.036281 6.744930 4.294712 7.945820 6.504348 5.401640 6.441688 8.541949 6.828509 3.468481 2.139856 4.478016 4.272399 5.195429 1.090889 7.618528 8.070305 5.921496 9.948029 8.863990 8.145878 6.278971 5.175641 1.772748 0.000000 3.350683 3.479356 4.321589 2.611344 9.280243 6.525371 4.238944 7.393957 5.988915 4.680887 6.263473 8.406437 6.953844 3.006267 2.140588 4.284801 4.532269 4.884685 1.091219 7.294563 8.163679 5.575518 9.770504 9.329410 7.852614 5.537801 5.555995 1.763961 1.770315 0.000000 7.654597 9.925464 8.016256 8.384175 2.925472 8.303024 6.394502 3.705530 6.540708 5.972150 4.165651 2.097901 4.037004 8.231066 9.158627 8.182001 9.092444 5.513313 9.825543 3.202048 2.874366 7.508784 1.089544 4.316489 8.063423 5.499163 9.457617 9.184439 10.592532 10.391898 0.000000 7.579185 9.205154 7.928677 8.515924 2.877431 7.284972 6.377633 3.743851 5.882982 6.007372 4.176928 2.096368 4.027704 7.799344 8.727628 7.466814 8.216870 5.519006 9.598672 3.224609 2.852197 6.701380 1.089345 4.266967 6.956504 5.476481 8.405641 9.097946 10.288631 10.259764 1.785307 0.000000 6.802969 9.165646 6.912476 7.763693 3.917578 6.914295 6.182747 2.581016 5.186405 5.233233 3.913380 2.069252 4.299934 7.357884 8.453741 7.123237 8.107640 5.114458 9.313321 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8.498025 7.979050 8.133675 7.198696 6.491117 10.457384 10.120589 9.337726 1.789073 1.790283 0.000000 C12H14N4O7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.28099999999984 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;10;11;12;13;3;4;5;6;7;8;9;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6557,-.582,1.697;3.4638,-1.052,-2.1461;2.0998,.5624,2.4921;1.8935,-1.927,2.2096;-5.0258,-.6347,-1.2298;2.1961,3.0632,-1.0807;-.3761,-2.134,.1437;-2.0818,1.4612,1.6045;.7736,2.1792,.4234;-.0273,-.3651,1.5689;-2.0206,-.5607,.3843;-3.8012,.6816,.2223;-2.8844,-1.2395,-.4859;2.291,-.4678,.0418;2.8766,-1.5453,-.5844;2.311,.7555,-.7328;2.9291,.5694,-1.9372;-.7621,-1.1035,.659;3.0751,-2.9667,-.1611;-2.5763,.6425,.8395;-3.9185,-.4566,-.5418;1.6777,2.0469,-.38;-4.7935,1.7428,.3694;-5.1101,-1.8468,-2.0304;1.5792,4.3612,-.883;-.3327,.5957,1.7488;3.0697,1.3002,-2.719;2.1205,-3.42,.1084;3.5237,-3.5488,-.9672;3.7301,-3.0212,.71;-5.7011,1.3413,.8189;-5.0187,2.1741,-.6052;-4.3682,2.5055,1.0183;-6.0819,-1.7956,-2.5135;-5.0471,-2.7218,-1.3829;-4.3106,-1.8559,-2.7718;.5239,4.3182,-1.1542;2.118,5.0355,-1.5438;1.6894,4.6725,.1561; 0.2728022 0.1321491 0.1189116 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= 1117 RedAO= T EigKep= 1.43D-06 NBF= 1117 NBsUse= 1115 1.00D-06 EigRej= 4.88D-07 NBFU= 1115 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= 1216 1216 1216 1216 1216 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2008.08094439729 -2008.22009237522 -0.139147977932 -2008.21682458487 0.003267790353 -2008.22295014324 -0.006125558369 -2008.22309341706 -0.000143273826 -2008.22310912583 -0.000015708762 -2008.22311170445 -0.000002578627 -2008.22311189587 -0.000000191417 -2008.22311192294 -0.000000027072 -2008.22311192492 -0.000000001977 -2008.22311192516 -0.000000000236 -2008.22311192523 -0.000000000078 -2008.22311193 12 2.001820704335e+03 -1.025151707714e+04 3.481137210037e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771631450 LenY= 3770024894 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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7.31671 7.32817 7.34770 7.35292 7.36366 7.37156 7.37496 7.37856 7.40543 7.40679 7.41415 7.43621 7.46148 7.49712 7.55840 7.56924 7.61536 7.65675 7.67486 7.70960 7.72069 7.73765 7.79484 7.86867 7.87268 7.90988 7.93131 7.93687 7.93989 7.95017 7.95568 7.99328 8.03469 8.03817 8.06580 8.07833 8.08882 8.09892 8.17312 8.17954 8.19968 8.25321 8.26974 8.30960 8.37251 8.38028 8.40817 8.56144 8.66127 8.70501 9.20340 10.14761 10.33236 10.45829 10.48327 10.49926 10.50849 10.57849 10.60668 10.64704 10.67836 10.73963 10.80740 10.89595 11.03345 11.11259 11.12006 11.33626 11.38532 11.53187 12.23309 14.34222 14.35435 14.38563 14.38811 14.39429 14.40692 14.40929 14.42685 14.43206 14.44136 14.45881 14.46644 14.47704 14.49141 14.49383 14.50360 14.50812 14.52329 14.52895 14.53288 14.66113 14.66815 14.68076 14.69310 14.77306 14.79249 14.85908 14.88081 14.93564 15.02190 15.06904 15.07579 15.08796 15.10335 15.22086 17.45405 17.85974 17.93272 17.96674 17.98740 18.27581 24.05423 24.28793 24.30231 24.38883 24.44605 24.65696 25.11507 25.14003 25.20721 25.25181 25.37001 25.51371 35.99019 36.09289 36.22794 36.27910 50.08401 50.18892 50.21890 50.27749 50.45507 50.47659 50.48213 189.61064 190.22680 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 S S O O O O O O O N 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 1.194605 -0.307527 -0.637057 -0.633020 -0.602152 -0.582822 -0.822441 -0.846914 -0.706348 -0.625154 -0.678238 -0.810390 -0.728060 0.195656 0.479623 0.157973 -0.420503 1.420216 -0.539923 1.157870 1.349065 0.645071 -0.147213 -0.116416 -0.054998 0.333950 0.197182 0.197665 0.156475 0.197596 0.174251 0.174669 0.184693 0.168874 0.179986 0.180032 0.178606 0.160513 0.174605 -0.00000 -6.4999 3.6062 -10.7140 13.0401 -104.2703 -147.1748 -163.9646 -0.1006 -9.0932 -3.0804 34.1996 -8.7049 -25.4947 -0.1006 -9.0932 -3.0804 -245.5910 99.9451 -69.6500 7.9652 -23.8471 -87.7226 -41.4513 3.2461 -52.3663 -17.3356 -6516.7761 -2593.0844 -1902.0659 15.1938 164.0788 106.3815 -62.5283 -28.8735 -1.0780 -1507.1118 -1472.0406 -816.5332 127.2757 -3.4439 110.5677 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2022-06-10T00:00:00.000 0 Single Point thiencarbazone_methyl CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2008.2231119 RMSD=5.107e-09 Dipole=-2.2624701,0.0764795,-4.6039146 Quadrupole=26.1133936,-8.9150249,-17.1983687,-1.4155792,-3.5935339,-5.5938464 PG=C01 [X(C12H14N4O7S2)] 0 1.5083756592 -0.0516190466 1.9889045954 0 3.5569986853 -1.6283604389 -1.413524265 0 1.9123809994 1.2815553398 2.4344598487 0 1.6977267923 -1.1807905238 2.8929753709 0 -4.9690410697 -1.0330606675 -1.2189672133 0 2.2678356518 2.6059590583 -1.7065474896 0 -0.435046884 -2.0137527155 0.8388657682 0 -2.1926782303 1.8379426808 1.0487022838 0 0.741093823 2.1971696145 -0.1036045139 0 -0.1602705497 0.1022700352 1.6925124546 0 -2.0744779895 -0.4549699256 0.4924126169 0 -3.8270335694 0.6667920291 -0.1478668042 0 -2.8872566526 -1.3697815203 -0.1906616892 0 2.251033037 -0.4297077059 0.4198553057 0 2.8643399923 -1.6395732532 0.1824004216 0 2.334665099 0.5076005889 -0.6807847037 0 3.0276008145 -0.023153265 -1.7320738367 0 -0.8424436365 -0.8800872043 0.9977073147 0 3.0193546853 -2.8685458317 1.0216441354 0 -2.6453867489 0.8241956688 0.5315207096 0 -3.9069641851 -0.6483016189 -0.5444795857 0 1.6938984652 1.8397239771 -0.7704871415 0 -4.8151592852 1.7147883351 -0.3883426224 0 -5.0144625403 -2.4292274864 -1.6261265915 0 1.6535635876 3.8983264067 -1.9448081132 0 -0.4661876662 1.0702711902 1.5579615427 0 3.2266708148 0.4429383857 -2.6851429857 0 2.0444183797 -3.2296272488 1.3510153197 0 3.5130285026 -3.6602484192 0.4563719073 0 3.6157543995 -2.6554327164 1.9102665621 0 -5.7544363682 1.4572590524 0.1000661803 0 -4.9719431119 1.8342805938 -1.459702556 0 -4.4246477991 2.6398304461 0.0304037983 0 -5.9522109416 -2.532863518 -2.1649447248 0 -5.0032114506 -3.0711930412 -0.7448894495 0 -4.1686598409 -2.6514825397 -2.2774564164 0 0.6177077638 3.7671234573 -2.2591885727 0 2.2415176454 4.3500656388 -2.7398264272 0 1.6994888798 4.5059186159 -1.0407008649