Gaussian 16 GINC-HAMILTON31 ALCAMI Optimization cyclosulfamuron CONF37 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 110 110 760 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C17H19N5O6S)] C1[X(C17H19N5O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 402.27679999999975 0 1 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48nSO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:-.5787,-2.1134,1.5305;-4.0796,-1.3662,-.3068;.5423,-3.0176,1.4223;-1.3373,-2.0048,2.7443;-1.7763,.5988,.9105;3.7702,4.4731,.4393;4.4783,-.0745,1.0583;-1.6766,-2.4007,.3382;.1208,-.6466,1.1192;.2167,1.6459,.7653;1.9884,3.0592,.6;2.3558,.7501,.9163;-4.0394,.4143,-1.8347;-4.7037,1.3823,-.8845;-5.5369,.6234,-1.8403;-3.5116,-.8368,-1.2431;-2.2663,-1.4227,-1.8103;-1.3919,-2.1888,-1.0162;-1.9704,-1.2581,-3.1625;-.2441,-2.7325,-1.5874;-.836,-1.8086,-3.7285;.0309,-2.5369,-2.9288;-.5739,.5157,.9402;1.581,1.8122,.7631;3.2993,3.249,.5943;3.6683,.9563,.9078;4.2189,2.2167,.7455;2.8478,5.5419,.2992;3.9168,-1.3682,1.2344;-3.4759,.8582,-2.6433;-4.7217,1.098,.1584;-4.5233,2.4327,-1.0685;-5.9538,1.1355,-2.6972;-6.1403,-.1882,-1.4562;-2.6549,-.7056,-3.7923;.4187,-3.3362,-.9854;-2.629,-2.1539,.607;-.6339,-1.6764,-4.7824;.9216,-2.9787,-3.3556;-.3111,2.4952,.6322;5.2845,2.3858,.7404;2.1976,5.6322,1.1696;2.226,5.4261,-.5888;3.4525,6.4396,.2038;4.7618,-2.0446,1.3259;3.3082,-1.6698,.3809;3.3109,-1.4313,2.1391;1.1441,-.5967,1.1069; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478442/Gau-3314857.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478442/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 cyclosulfamuron CONF37 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 25 26 27 28 28 28 29 29 29 3 4 8 9 16 23 25 28 26 29 18 37 23 48 23 24 40 24 25 24 26 14 15 16 30 15 31 32 33 34 17 18 19 20 21 35 22 36 22 38 39 27 27 41 42 43 44 45 46 47 1.4443 1.4355 1.6461 1.6762 1.2163 1.2056 1.3207 1.4187 1.3195 1.4213 1.4002 1.0199 1.3659 1.0246 1.3903 1.3745 1.0087 1.322 1.3245 1.3235 1.3286 1.5103 1.512 1.4812 1.081 1.4777 1.0811 1.0816 1.0818 1.0818 1.4885 1.4079 1.394 1.3926 1.3821 1.0818 1.3832 1.0799 1.3861 1.0812 1.082 1.3908 1.3849 1.079 1.0902 1.0902 1.0866 1.0862 1.0908 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 3 3 4 4 8 25 26 1 1 18 1 1 23 23 23 24 24 24 14 14 15 15 16 13 13 15 15 31 13 13 14 14 33 2 2 13 16 16 18 8 8 17 17 17 21 18 18 22 19 19 22 20 20 21 5 5 9 10 10 11 6 6 11 7 7 12 25 25 26 6 6 6 42 42 43 7 7 7 45 45 46 1 1 1 1 1 1 6 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 4 8 9 8 9 9 28 29 18 37 37 23 48 48 24 40 40 25 26 16 30 16 30 30 31 32 31 32 32 33 34 33 34 34 13 17 17 18 19 19 17 20 20 21 35 35 22 36 36 22 38 38 21 39 39 9 10 10 11 12 12 11 27 27 12 27 27 26 41 41 42 43 44 43 44 44 45 46 47 46 47 47 121.3914 110.7387 101.8634 105.8538 111.2115 104.6778 118.5525 118.8622 122.5869 112.9366 114.0915 124.3672 117.5415 117.7049 131.5317 113.7968 114.6619 116.1472 116.9395 116.5361 115.8968 118.1093 117.1773 117.382 116.4692 116.2345 118.6525 118.8646 114.9803 116.7496 116.5749 119.112 118.041 114.9228 120.5797 120.8419 118.5758 121.2563 120.0507 118.6539 120.108 120.3507 119.5413 121.6325 119.3827 118.9699 120.424 119.6996 119.8487 119.0975 120.262 120.6393 120.6287 119.2339 120.1226 124.692 120.5294 114.7709 114.8518 118.9348 126.2133 119.0913 117.7038 123.2048 118.9761 118.7002 122.3238 115.1712 122.4269 122.4015 111.8005 111.7886 105.6193 108.5991 109.4879 109.488 105.6592 112.0377 112.0194 109.1333 109.0422 108.8459 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3 3 4 4 9 9 3 3 4 4 8 8 28 28 25 25 25 29 29 26 26 26 1 1 37 37 1 1 48 48 24 24 40 40 23 23 40 40 25 25 24 24 26 26 24 24 16 16 30 30 16 16 30 30 14 14 15 15 30 30 31 31 32 32 2 2 13 13 16 16 19 19 16 16 18 18 8 8 17 17 17 17 35 35 18 18 36 36 19 19 38 38 6 6 11 11 7 7 12 12 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 25 25 28 28 28 26 26 29 29 29 18 18 18 18 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 24 24 26 26 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 18 37 18 37 18 37 23 48 23 48 23 48 11 27 42 43 44 12 27 45 46 47 17 20 17 20 5 10 5 10 5 9 5 9 11 12 11 12 10 12 6 27 10 11 7 27 31 32 31 32 33 34 33 34 2 17 2 17 2 17 33 34 33 34 18 19 18 19 8 20 8 20 21 35 21 35 22 36 22 36 22 38 22 38 21 39 21 39 20 39 20 39 26 41 26 41 25 41 25 41 -65.5386 151.6601 161.106 18.3047 43.5127 -99.2885 172.9426 -14.3748 -56.3303 116.3523 57.5345 -129.783 0.6903 -179.269 60.0502 -61.9438 179.0564 -0.4727 179.5695 179.468 60.7366 -61.9205 -128.8893 51.0912 13.5279 -166.4916 -8.58 172.4294 178.7485 -0.2421 179.6194 -1.3441 0.8231 179.8596 -178.177 1.9499 0.6111 -179.262 179.9784 -0.1593 -179.8041 0.1528 179.9884 0.1312 179.9503 -0.0934 1.4174 141.889 -143.0623 -2.5906 -144.5318 -3.2925 4.8284 146.0677 34.0739 -145.336 -32.686 147.9041 178.0164 -1.3935 147.8116 0.3445 -0.4762 -147.9433 -28.176 149.5187 151.2323 -31.073 -0.7294 179.2899 -178.4555 1.5638 -178.8036 -0.223 -1.0493 177.5313 179.2611 1.1786 -0.7582 -178.8408 -0.2967 179.3068 -178.883 0.7205 -0.6131 -179.2184 177.4666 -1.1387 1.1406 179.7335 -178.4614 0.1315 179.8343 0.0468 -0.1232 -179.9107 -179.9527 -0.1651 0.091 179.8785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 789 A 760 A 1210 789 3125.0673972775 48 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= 760 RedAO= T EigKep= 1.06D-06 NBF= 760 NBsUse= 758 1.00D-06 EigRej= 9.02D-07 NBFU= 758 Berny optimization. local minimum Step number 34 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00488 0.00748 0.01131 0.01403 0.01440 0.01453 0.01718 0.01744 0.01909 0.02013 0.02094 0.02133 0.02173 0.02241 0.02249 0.02257 0.02285 0.02295 0.02298 0.02322 0.02396 0.02450 0.02465 0.02539 0.02590 0.02684 0.02735 0.02844 0.03150 0.03271 0.03341 0.03477 0.03714 0.03768 0.03896 0.04149 0.06621 0.07089 0.09154 0.10206 0.10216 0.10393 0.10432 0.10761 0.10811 0.11348 0.12292 0.13080 0.13955 0.15131 0.15234 0.15562 0.15940 0.15988 0.15995 0.16000 0.16004 0.16010 0.16015 0.16036 0.16065 0.16298 0.16386 0.16499 0.16994 0.17373 0.19937 0.22001 0.22653 0.23615 0.23841 0.24130 0.24526 0.24854 0.24919 0.24964 0.25044 0.25167 0.25632 0.26074 0.26272 0.27096 0.27598 0.28814 0.29431 0.31106 0.32647 0.33760 0.34262 0.34734 0.34788 0.34808 0.34981 0.35181 0.35260 0.35512 0.35759 0.35774 0.35796 0.35809 0.35856 0.35882 0.36062 0.36067 0.36119 0.36695 0.39044 0.40278 0.40632 0.42418 0.43260 0.43636 0.44457 0.44988 0.45274 0.46017 0.46176 0.46559 0.46889 0.47920 0.48142 0.48911 0.49618 0.51132 0.54810 0.56548 0.59030 0.60726 0.61299 0.62040 0.65840 0.66839 0.95734 0.98676 1.01464 1.04440 1.15130 1.37646 -1.07634673e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.74881 2.72329 3.19542 3.23203 2.31557 2.28444 2.53177 2.71704 2.52027 2.72889 2.68750 1.93071 2.62686 1.94329 2.65887 2.62696 1.91109 2.52158 2.52483 2.51855 2.52962 2.89053 2.88494 2.80942 2.04255 2.80825 2.04518 2.04887 2.04688 2.04662 2.82557 2.67642 2.64998 2.64207 2.62411 2.04585 2.62614 2.04298 2.63313 2.04662 2.04789 2.63336 2.62854 2.03864 2.06224 2.06342 2.05594 2.05525 2.05989 2.06259 2.14480 1.89237 1.77786 1.85849 1.93642 1.83129 2.06337 2.06743 2.06529 1.92936 1.97901 2.11703 1.94237 1.98645 2.26232 1.95132 1.98598 2.01689 2.03468 2.02491 2.02922 2.04686 2.05846 2.05300 2.01065 2.02690 2.07037 2.06778 2.02439 2.03624 2.01234 2.08092 2.04822 2.02325 2.10653 2.10170 2.07481 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0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00001 2.74882 2.72329 3.19540 3.23206 2.31557 2.28444 2.53177 2.71704 2.52026 2.72890 2.68752 1.93071 2.62688 1.94329 2.65887 2.62694 1.91109 2.52157 2.52483 2.51855 2.52962 2.89051 2.88497 2.80942 2.04254 2.80824 2.04518 2.04887 2.04688 2.04662 2.82556 2.67641 2.64998 2.64206 2.62410 2.04585 2.62614 2.04298 2.63313 2.04662 2.04789 2.63336 2.62854 2.03864 2.06224 2.06342 2.05594 2.05525 2.05988 2.06260 2.14481 1.89236 1.77785 1.85850 1.93640 1.83131 2.06337 2.06743 2.06531 1.92939 1.97901 2.11698 1.94232 1.98641 2.26235 1.95130 1.98601 2.01689 2.03469 2.02492 2.02927 2.04683 2.05846 2.05299 2.01065 2.02689 2.07037 2.06775 2.02440 2.03626 2.01233 2.08094 2.04823 2.02324 2.10653 2.10170 2.07482 2.11584 2.09796 2.06848 2.12158 2.07378 2.08734 2.12128 2.08134 2.08038 2.10552 2.06903 2.10861 2.08378 2.09593 2.10346 2.09985 2.08585 2.09747 2.18272 2.09926 2.00121 2.00468 2.06867 2.20981 2.07876 2.05037 2.15394 2.08015 2.06773 2.13531 2.01509 2.13417 2.13392 1.93484 1.93467 1.83232 1.90572 1.92903 1.92666 1.82945 1.94292 1.92891 1.92532 1.92298 1.91306 -1.01452 2.94499 2.92881 0.60514 0.87468 -1.44900 2.86017 0.45044 -1.11188 2.76158 0.88850 -1.52123 0.02978 -3.12737 1.03835 -1.08105 3.12170 -0.04782 3.09139 -3.13159 1.07016 -1.06013 -1.99175 1.11619 0.31008 -2.86516 0.63978 -2.49785 3.03278 -0.10485 -2.70437 0.43347 -0.02468 3.11316 2.68584 -0.44881 0.01348 -3.12117 -3.11959 0.01440 3.13771 0.01266 3.09615 -0.03759 -3.10959 0.03448 0.04887 2.49901 -2.47704 -0.02690 -2.52386 -0.06079 0.09016 2.55322 0.56150 -2.56212 -0.58870 2.57087 3.07880 -0.04482 2.60649 0.01303 -0.00727 -2.60073 -0.48564 2.60934 2.63804 -0.55017 -0.08957 3.08593 3.09787 -0.00982 -3.09832 0.02294 -0.00209 3.11917 -3.09164 0.04323 0.01697 -3.13134 0.00699 -3.14034 -3.11427 0.02158 -0.01213 3.13658 3.13633 0.00186 0.00010 3.13452 -3.13572 -0.00130 -3.13917 0.00185 -0.01386 3.12716 3.13304 -0.00797 -0.01101 3.13116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001383 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.222865e-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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 25 26 27 28 28 28 29 29 29 3 4 8 9 16 23 25 28 26 29 18 37 23 48 23 24 40 24 25 24 26 14 15 16 30 15 31 32 33 34 17 18 19 20 21 35 22 36 22 38 39 27 27 41 42 43 44 45 46 47 1.4546 1.4411 1.6909 1.7103 1.2253 1.2089 1.3398 1.4378 1.3337 1.4441 1.4222 1.0217 1.3901 1.0283 1.407 1.3901 1.0113 1.3344 1.3361 1.3328 1.3386 1.5296 1.5266 1.4867 1.0809 1.4861 1.0823 1.0842 1.0832 1.083 1.4952 1.4163 1.4023 1.3981 1.3886 1.0826 1.3897 1.0811 1.3934 1.083 1.0837 1.3935 1.391 1.0788 1.0913 1.0919 1.088 1.0876 1.09 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 3 3 4 4 8 25 26 1 1 18 1 1 23 23 23 24 24 24 14 14 15 15 16 13 13 15 15 31 13 13 14 14 33 2 2 13 16 16 18 8 8 17 17 17 21 18 18 22 19 19 22 20 20 21 5 5 9 10 10 11 6 6 11 7 7 12 25 25 26 6 6 6 42 42 43 7 7 7 45 45 46 1 1 1 1 1 1 6 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 4 8 9 8 9 9 28 29 18 37 37 23 48 48 24 40 40 25 26 16 30 16 30 30 31 32 31 32 32 33 34 33 34 34 13 17 17 18 19 19 17 20 20 21 35 35 22 36 36 22 38 38 21 39 39 9 10 10 11 12 12 11 27 27 12 27 27 26 41 41 42 43 44 43 44 44 45 46 47 46 47 47 122.8881 108.4248 101.8636 106.4838 110.9488 104.9249 118.2221 118.4549 118.3322 110.5442 113.389 121.2971 111.2899 113.8152 129.6216 111.8023 113.7882 115.5595 116.5787 116.0188 116.266 117.2767 117.9408 117.628 115.2016 116.1326 118.6232 118.4751 115.9888 116.6682 115.2986 119.228 117.3545 115.9236 120.6953 120.4188 118.8778 121.2289 120.2032 118.5155 121.5567 118.8201 119.5953 121.5402 119.2523 119.1974 120.6377 118.5462 120.8149 119.3921 120.0876 120.5195 120.3126 119.5102 120.176 125.0613 120.2786 114.6597 114.8596 118.526 126.6131 119.1043 117.478 123.4113 119.1835 118.4718 122.3446 115.4562 122.2791 122.2647 110.8581 110.8483 104.9837 109.1896 110.5257 110.3897 104.8198 111.3198 110.5193 110.3131 110.179 109.6097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3 3 4 4 9 9 3 3 4 4 8 8 28 28 25 25 25 29 29 26 26 26 1 1 37 37 1 1 48 48 24 24 40 40 23 23 40 40 25 25 24 24 26 26 24 24 16 16 30 30 16 16 30 30 14 14 15 15 30 30 31 31 32 32 2 2 13 13 16 16 19 19 16 16 18 18 8 8 17 17 17 17 35 35 18 18 36 36 19 19 38 38 6 6 11 11 7 7 12 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 25 25 28 28 28 26 26 29 29 29 18 18 18 18 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 24 24 26 26 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 18 37 18 37 18 37 23 48 23 48 23 48 11 27 42 43 44 12 27 45 46 47 17 20 17 20 5 10 5 10 5 9 5 9 11 12 11 12 10 12 6 27 10 11 7 27 31 32 31 32 33 34 33 34 2 17 2 17 2 17 33 34 33 34 18 19 18 19 8 20 8 20 21 35 21 35 22 36 22 36 22 38 22 38 21 39 21 39 20 39 20 39 26 41 26 41 25 41 25 -58.1399 168.7277 167.7973 34.6648 50.1034 -83.0291 163.8822 25.8036 -63.6988 158.2225 50.9137 -87.165 1.7077 -179.1843 59.4928 -61.9399 178.8599 -2.7481 177.1175 -179.4126 61.3298 -60.7258 -114.1185 63.9528 17.7618 -164.1669 36.6446 -143.1256 173.7655 -6.0047 -154.9456 24.8366 -1.4146 178.3675 153.8867 -25.716 0.7752 -178.8275 -178.7395 0.8257 179.7759 0.724 177.3978 -2.1532 -178.1657 1.9741 2.7963 143.1783 -141.9235 -1.5415 -144.6086 -3.4843 5.1678 146.2922 32.1819 -146.7869 -33.7204 147.3107 176.4073 -2.5616 149.3418 0.749 -0.4172 -149.01 -27.8209 149.5087 151.1508 -31.5195 -5.1323 176.811 177.4941 -0.5626 -177.5201 1.3155 -0.1187 178.7169 -177.1377 2.4767 0.9722 -179.4133 0.3997 -179.9298 -178.4366 1.234 -0.6951 179.713 179.6993 0.1073 0.0065 179.5957 -179.6626 -0.0734 -179.8599 0.1075 -0.7936 179.1738 179.5089 -0.4586 -0.63 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0564769327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.27679999999975 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AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48nSO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:3.1071,-.5473,-.522;1.5722,2.8162,1.0683;3.188,-1.9631,-.1983;4.1989,.1837,-1.1141;1.6273,1.7689,-1.9637;-4.5232,-.362,-.2614;-1.1354,-3.5768,-.0481;2.6671,.2963,.8759;1.7214,-.4941,-1.5231;-.3257,.6135,-1.8786;-2.4279,.1331,-1.0897;-.7162,-1.5224,-1.0049;-.7283,2.9404,.5546;-.5019,3.9248,-.5941;-.818,4.4506,.7595;.4838,2.2533,1.0731;.3583,.8524,1.5806;1.4468,-.0515,1.5181;-.8337,.4243,2.1826;1.3131,-1.3321,2.063;-.9633,-.8542,2.7089;.1169,-1.7321,2.6465;1.0761,.7056,-1.7998;-1.1874,-.3111,-1.2999;-3.2609,-.7358,-.5098;-1.5636,-2.3638,-.4001;-2.8833,-2.0209,-.1251;-4.935,.9543,-.6677;.2155,-3.9556,-.3901;-1.6506,2.3774,.5273;.5179,3.9903,-.9506;-1.274,3.9571,-1.3545;-1.8032,4.8574,.952;-.0055,4.89,1.3249;-1.6663,1.1124,2.2556;2.1579,-2.005,2.0145;2.7806,1.3023,.7382;-1.8952,-1.1606,3.1677;.0319,-2.7306,3.0591;-.7519,1.5136,-2.055;-3.5679,-2.7034,.3539;-4.8201,1.082,-1.7454;-4.3527,1.7203,-.1514;-5.9835,1.0207,-.3853;.3233,-4.9707,-.0148;.9437,-3.2975,.0842;.3556,-3.9374,-1.4724;1.0813,-1.2719,-1.3162; 0.2126968 0.1728677 0.1308272 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= 781 781 781 781 781 MxSgAt= 48 MxSgA2= 48. 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= 760 RedAO= T EigKep= 1.25D-06 NBF= 760 NBsUse= 757 1.00D-06 EigRej= 9.80D-07 NBFU= 757 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= 779 779 779 779 779 MxSgAt= 48 MxSgA2= 48. 1 -1.53505165e+00 1.76813175e+00 2.17153028e+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 40 41 42 43 44 45 46 47 48 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001784209 -0.000455637 -0.001153305 -0.007772325 -0.006723022 0.012434944 0.010970196 -0.008197493 -0.001613826 -0.007353791 0.000607778 0.012848462 -0.015459690 0.001717651 -0.001111775 0.011235572 0.007279876 -0.000811487 0.012576193 -0.003207055 0.000466851 -0.006081558 -0.005803052 0.000959001 0.006222318 -0.001008959 -0.000394536 -0.004074593 0.004260057 -0.001286902 -0.007726796 0.009543833 -0.001433459 -0.003861313 -0.010705733 0.001208212 0.007583104 -0.001396260 -0.005181959 -0.000895224 0.007765882 0.007483251 -0.009996351 -0.000796823 -0.003559405 0.004805814 0.004916866 -0.008168483 -0.002814476 0.002074977 0.000167022 0.001194646 -0.001075162 -0.002845715 -0.002782380 0.002660085 -0.004697559 0.003797375 -0.003406534 0.001473055 0.000767011 0.000960767 -0.004845169 0.005001301 -0.002118711 -0.001939896 0.003429512 0.001181453 0.000347186 0.000117612 -0.000033031 0.000219540 0.003079578 -0.007661096 0.000911493 0.000865019 0.007619455 -0.001074453 0.005218706 0.000946542 0.000004536 -0.006288359 0.011176810 -0.001403812 -0.003124131 -0.012293898 0.001719339 0.000048666 -0.000214099 0.000116457 0.000716378 -0.001888344 0.000485904 0.000327279 0.001246785 -0.000441042 -0.000191906 0.000731601 -0.001183023 0.000795176 -0.001493906 0.001078799 -0.000553049 0.000468883 -0.000161258 0.000227180 0.000103673 0.002249717 -0.000798307 0.002623077 0.001269272 0.000267429 0.000150668 -0.001554861 0.001333962 -0.000718279 -0.000611580 -0.001757348 0.000787918 -0.000076791 -0.000135595 0.000037477 -0.000004989 -0.000311205 -0.001432783 0.001583806 -0.000327236 -0.001785218 -0.001251143 0.001783627 0.000645713 -0.000095859 0.001783938 -0.000048475 0.000015692 -0.000674225 0.001252195 -0.001334676 -0.000722423 0.001587952 0.000934341 0.001338894 0.000115593 0.000260086 0.015459690 0.004439078 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1782.96221027090 -1782.96221158961 -0.000001318710 -1782.96221153713 0.000000052481 -1782.96221161612 -0.000000078997 -1782.96221161739 -0.000000001262 -1782.96221161785 -0.000000000466 -1782.96221161781 0.000000000038 -1782.96221161792 -0.000000000106 -1782.96221161823 -0.000000000307 -1782.96221162 9 1.777110383373e+03 -1.089285388804e+04 3.976099565963e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414317737 LenY= 1413694427 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) PT532823.400S Sat Sep 7 15:09:41 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O O O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.591812 -0.235640 -0.174750 -0.031595 -0.211780 -0.157512 -0.179374 -0.404029 -0.816424 -0.464623 -0.153697 -0.311197 -0.018030 -0.309027 -0.370127 -0.296397 1.227226 0.216745 -0.466253 -0.364577 -0.439695 -0.303200 0.137116 -0.038728 0.413284 0.518469 -0.609668 -0.230928 -0.232629 0.141573 0.198459 0.151758 0.153907 0.182313 0.134233 0.163352 0.363594 0.126575 0.131053 0.356325 0.139350 0.160182 0.157995 0.162870 0.164050 0.168566 0.172710 0.486362 -0.00000 -89.10086 -19.19284 -19.19124 -19.13696 -19.13638 -19.12834 -19.12049 -14.38148 -14.36709 -14.36425 -14.34367 -14.33985 -10.33757 -10.32132 -10.30932 -10.30776 -10.28337 -10.25226 -10.24837 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3.09288 3.09991 3.12041 3.12244 3.13771 3.14362 3.15259 3.17274 3.19962 3.21243 3.21718 3.23577 3.23927 3.27995 3.30331 3.34234 3.34316 3.36637 3.38576 3.38668 3.39990 3.42020 3.42700 3.43849 3.46941 3.49760 3.51002 3.52820 3.54202 3.54377 3.55042 3.57317 3.58388 3.61561 3.62075 3.63620 3.66523 3.68145 3.75169 3.75733 3.77525 3.78611 3.80797 3.81979 3.85972 3.88628 3.89452 3.95596 3.97134 4.00005 4.02013 4.02571 4.03312 4.05177 4.07084 4.07301 4.08319 4.09140 4.14655 4.17298 4.18694 4.28079 4.32310 4.33263 4.38186 4.41910 4.43899 4.51207 4.60165 4.67749 4.74828 4.82641 4.88468 4.97088 5.02748 5.05203 5.05692 5.06229 5.07084 5.12982 5.13696 5.16399 5.16825 5.19483 5.26702 5.28424 5.30787 5.34478 5.37283 5.41436 5.76507 5.79103 5.83023 5.86051 8.19801 17.34701 17.42988 17.56414 23.64307 23.74220 23.83509 23.86193 23.88172 23.89483 23.89970 23.91702 23.91922 23.93011 23.96564 23.99815 24.03522 24.06389 24.08037 24.08890 24.17357 35.54465 35.57545 35.60195 35.68644 35.71693 49.87624 49.92825 49.94121 49.97041 50.03411 50.04148 189.31062 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O O O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.522458 -0.228883 -0.207083 0.024129 -0.184817 -0.119398 -0.090187 -0.414807 -0.271274 0.008072 -0.123527 -0.183866 -0.174001 -0.450605 -0.272065 0.046359 0.289786 0.201524 -0.491276 -0.515295 -0.024312 -0.413751 -0.156060 0.112335 0.192994 0.538738 -0.760362 -0.208078 -0.269345 0.182171 0.231595 0.162787 0.155248 0.184822 0.133796 0.175792 0.354145 0.124442 0.142613 0.271463 0.142858 0.165231 0.155102 0.166581 0.164853 0.200057 0.170004 0.339041 -0.00000 -3.60003087e+00 -4.18926357e-01 7.66040793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.1504 -1.0648 1.9471 9.4156 -191.2492 -168.9371 -177.1903 -14.2413 6.8750 -1.1625 -12.1237 10.1884 1.9353 -14.2413 6.8750 -1.1625 -145.0417 -34.8677 -16.8915 -29.3947 31.1313 15.7781 -20.6701 -19.6478 2.7309 8.1046 -5626.6093 -4319.4545 -2097.4433 -125.5033 137.8700 -115.8194 9.0313 -14.8637 -27.5450 -1703.9355 -1290.3443 -1061.3617 -17.4027 -3.4483 -31.2007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1782.9622116 4.4E-9 4.907E-6 -2.5469702,4.7550757,-2.2081055,-11.829311,6.2373709,3.6748366 C01 [X(C17H19N5O6S1)] 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AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48nSO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:-.8908,-2.7796,1.6547;-3.3915,-.8761,-.8595;.381,-3.4831,1.5957;-1.9889,-3.216,2.4797;-2.445,-.1328,2.1144;1.9132,3.6701,-1.3222;3.5525,-.4487,.163;-1.4977,-2.6401,.0826;-.3983,-1.1976,2.0787;-.6198,1.0777,1.5149;.6414,2.3871,.1122;1.4984,.3036,.8885;-2.6084,1.3212,-1.2206;-3.6018,1.9257,-.2269;-3.9643,1.8625,-1.6667;-2.4488,-.1559,-1.1664;-1.1105,-.7493,-1.4704;-.7024,-1.9758,-.8915;-.2522,-.1226,-2.3853;.5283,-2.5333,-1.2509;.975,-.6757,-2.7264;1.3624,-1.8858,-2.1543;-1.2511,-.1105,1.9261;.567,1.2539,.8128;1.7656,2.5585,-.5891;2.6029,.4877,.1549;2.8013,1.6267,-.6185;.8621,4.6506,-1.2897;3.375,-1.6013,1.0146;-1.7303,1.9125,-1.4388;-4.0592,1.2201,.4544;-3.3296,2.8862,.1959;-3.9551,2.7721,-2.2548;-4.6864,1.1127,-1.9656;-.5613,.8047,-2.8508;.8186,-3.4749,-.8059;-2.4682,-2.3212,.0999;1.6199,-.1708,-3.4349;2.3144,-2.3321,-2.4164;-1.2822,1.832,1.3922;3.6961,1.778,-1.2018;.701,5.014,-.2734;-.0709,4.233,-1.6737;1.2095,5.4568,-1.9325;4.2673,-2.2031,.8579;2.4845,-2.1656,.7373;3.3049,-1.2971,2.0605;.5672,-1.0135,1.7765; Gaussian 16 GINC-HAMILTON31 ALCAMI Optimization cyclosulfamuron CONF37 gas EM64L-G16RevC.01 138 C1[X(C17H19N5O6S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48nSO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:-.8908,-2.7796,1.6547;-3.3915,-.8761,-.8595;.381,-3.4831,1.5957;-1.9889,-3.216,2.4797;-2.445,-.1328,2.1144;1.9132,3.6701,-1.3222;3.5525,-.4487,.163;-1.4977,-2.6401,.0826;-.3983,-1.1976,2.0787;-.6198,1.0777,1.515;.6414,2.3871,.1122;1.4984,.3036,.8885;-2.6084,1.3212,-1.2206;-3.6018,1.9257,-.2269;-3.9643,1.8625,-1.6667;-2.4488,-.1559,-1.1664;-1.1105,-.7493,-1.4704;-.7024,-1.9758,-.8915;-.2522,-.1226,-2.3853;.5283,-2.5333,-1.2509;.975,-.6757,-2.7264;1.3624,-1.8858,-2.1543;-1.2511,-.1105,1.9261;.567,1.2539,.8128;1.7656,2.5585,-.5891;2.6029,.4877,.1549;2.8013,1.6267,-.6185;.8621,4.6506,-1.2897;3.375,-1.6013,1.0146;-1.7303,1.9125,-1.4388;-4.0592,1.2201,.4544;-3.3296,2.8862,.1959;-3.9551,2.7721,-2.2548;-4.6864,1.1127,-1.9656;-.5613,.8047,-2.8508;.8186,-3.4749,-.8059;-2.4682,-2.3212,.0999;1.6199,-.1708,-3.4349;2.3144,-2.3321,-2.4164;-1.2822,1.832,1.3922;3.6961,1.778,-1.2018;.701,5.014,-.2734;-.0709,4.233,-1.6737;1.2095,5.4568,-1.9325;4.2673,-2.2031,.8579;2.4845,-2.1656,.7373;3.3049,-1.2971,2.0605;.5672,-1.0135,1.7765; Optimization cyclosulfamuron CONF37 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 13 14 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 25 26 27 28 28 28 29 29 29 3 4 8 9 16 23 25 28 26 29 18 37 23 48 23 24 40 24 25 24 26 14 15 16 30 15 31 32 33 34 17 18 19 20 21 35 22 36 22 38 39 27 27 41 42 43 44 45 46 47 1.4546 1.4411 1.6909 1.7103 1.2253 1.2089 1.3398 1.4378 1.3337 1.4441 1.4222 1.0217 1.3901 1.0283 1.407 1.3901 1.0113 1.3344 1.3361 1.3328 1.3386 1.5296 1.5266 1.4867 1.0809 1.4861 1.0823 1.0842 1.0832 1.083 1.4952 1.4163 1.4023 1.3981 1.3886 1.0826 1.3897 1.0811 1.3934 1.083 1.0837 1.3935 1.391 1.0788 1.0913 1.0919 1.088 1.0876 1.09 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 3 3 3 4 4 8 25 26 1 1 18 1 1 23 23 23 24 24 24 14 14 15 15 16 13 13 15 15 31 13 13 14 14 33 2 2 13 16 16 18 8 8 17 17 17 21 18 18 22 19 19 22 20 20 21 5 5 9 10 10 11 6 6 11 7 7 12 25 25 26 6 6 6 42 42 43 7 7 7 45 45 46 1 1 1 1 1 1 6 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 4 8 9 8 9 9 28 29 18 37 37 23 48 48 24 40 40 25 26 16 30 16 30 30 31 32 31 32 32 33 34 33 34 34 13 17 17 18 19 19 17 20 20 21 35 35 22 36 36 22 38 38 21 39 39 9 10 10 11 12 12 11 27 27 12 27 27 26 41 41 42 43 44 43 44 44 45 46 47 46 47 47 122.8881 108.4248 101.8636 106.4838 110.9488 104.9249 118.2221 118.4549 118.3322 110.5442 113.389 121.2971 111.2899 113.8152 129.6216 111.8023 113.7882 115.5595 116.5787 116.0188 116.266 117.2767 117.9408 117.628 115.2016 116.1326 118.6232 118.4751 115.9888 116.6682 115.2986 119.228 117.3545 115.9236 120.6953 120.4188 118.8778 121.2289 120.2032 118.5155 121.5567 118.8201 119.5953 121.5402 119.2523 119.1974 120.6377 118.5462 120.8149 119.3921 120.0876 120.5195 120.3126 119.5102 120.176 125.0613 120.2786 114.6597 114.8596 118.526 126.6131 119.1043 117.478 123.4113 119.1835 118.4718 122.3446 115.4562 122.2791 122.2647 110.8581 110.8483 104.9837 109.1896 110.5257 110.3897 104.8198 111.3198 110.5193 110.3131 110.179 109.6097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3 3 4 4 9 9 3 3 4 4 8 8 28 28 25 25 25 29 29 26 26 26 1 1 37 37 1 1 48 48 24 24 40 40 23 23 40 40 25 25 24 24 26 26 24 24 16 16 30 30 16 16 30 30 14 14 15 15 30 30 31 31 32 32 2 2 13 13 16 16 19 19 16 16 18 18 8 8 17 17 17 17 35 35 18 18 36 36 19 19 38 38 6 6 11 11 7 7 12 12 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 8 8 8 8 8 8 9 9 9 9 9 9 25 25 28 28 28 26 26 29 29 29 18 18 18 18 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 24 24 26 26 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 27 27 27 27 27 27 27 27 18 37 18 37 18 37 23 48 23 48 23 48 11 27 42 43 44 12 27 45 46 47 17 20 17 20 5 10 5 10 5 9 5 9 11 12 11 12 10 12 6 27 10 11 7 27 31 32 31 32 33 34 33 34 2 17 2 17 2 17 33 34 33 34 18 19 18 19 8 20 8 20 21 35 21 35 22 36 22 36 22 38 22 38 21 39 21 39 20 39 20 39 26 41 26 41 25 41 25 41 -58.1399 168.7277 167.7973 34.6648 50.1034 -83.0291 163.8822 25.8036 -63.6988 158.2225 50.9137 -87.165 1.7077 -179.1843 59.4928 -61.9399 178.8599 -2.7481 177.1175 -179.4126 61.3298 -60.7258 -114.1185 63.9528 17.7618 -164.1669 36.6446 -143.1256 173.7655 -6.0047 -154.9456 24.8366 -1.4146 178.3675 153.8867 -25.716 0.7752 -178.8275 -178.7395 0.8257 179.7759 0.724 177.3978 -2.1532 -178.1657 1.9741 2.7963 143.1783 -141.9235 -1.5415 -144.6086 -3.4843 5.1678 146.2922 32.1819 -146.7869 -33.7204 147.3107 176.4073 -2.5616 149.3418 0.749 -0.4172 -149.01 -27.8209 149.5087 151.1508 -31.5195 -5.1323 176.811 177.4941 -0.5626 -177.5201 1.3155 -0.1187 178.7169 -177.1377 2.4767 0.9722 -179.4133 0.3997 -179.9298 -178.4366 1.234 -0.6951 179.713 179.6993 0.1073 0.0065 179.5957 -179.6626 -0.0734 -179.8599 0.1075 -0.7936 179.1738 179.5089 -0.4586 -0.63 179.4026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00424 0.00447 0.00535 0.00579 0.00852 0.01062 0.01080 0.01212 0.01224 0.01269 0.01468 0.01571 0.01656 0.01727 0.01796 0.01848 0.01930 0.01988 0.02070 0.02176 0.02278 0.02360 0.02408 0.02462 0.02697 0.02730 0.02833 0.02841 0.03001 0.03297 0.03457 0.03814 0.04096 0.04313 0.04736 0.05285 0.05742 0.06133 0.06741 0.07223 0.07392 0.08340 0.08460 0.08494 0.08581 0.09669 0.09903 0.10095 0.11123 0.11324 0.11617 0.11979 0.12275 0.12308 0.12628 0.12695 0.12857 0.13752 0.15078 0.15803 0.16337 0.16440 0.17853 0.18436 0.18589 0.18613 0.18717 0.18913 0.19072 0.19246 0.19468 0.20215 0.20378 0.21028 0.21277 0.22192 0.22658 0.22976 0.23599 0.23861 0.23907 0.24131 0.24617 0.25091 0.26973 0.27234 0.27429 0.27902 0.29780 0.31589 0.31784 0.32997 0.33465 0.33588 0.33856 0.34224 0.34431 0.34614 0.34761 0.35016 0.35171 0.35418 0.35500 0.35703 0.35797 0.35891 0.35954 0.36045 0.36209 0.36482 0.37083 0.37671 0.37944 0.38108 0.38343 0.41162 0.41576 0.42187 0.42526 0.43301 0.45146 0.45530 0.46413 0.46567 0.48967 0.50553 0.51604 0.52344 0.55577 0.58390 0.60240 0.61664 0.65104 0.72559 0.78196 0.85289 1.03619 1.21178 Angle between quadratic step and forces= 73.36 degrees. 1 2 0.00043691 0.00000007 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.74881 2.72329 3.19542 3.23203 2.31557 2.28444 2.53177 2.71704 2.52027 2.72889 2.68750 1.93071 2.62686 1.94329 2.65887 2.62696 1.91109 2.52158 2.52483 2.51855 2.52962 2.89053 2.88494 2.80942 2.04255 2.80825 2.04518 2.04887 2.04688 2.04662 2.82557 2.67642 2.64998 2.64207 2.62411 2.04585 2.62614 2.04298 2.63313 2.04662 2.04789 2.63336 2.62854 2.03864 2.06224 2.06342 2.05594 2.05525 2.05989 2.06259 2.14480 1.89237 1.77786 1.85849 1.93642 1.83129 2.06337 2.06743 2.06529 1.92936 1.97901 2.11703 1.94237 1.98645 2.26232 1.95132 1.98598 2.01689 2.03468 2.02491 2.02922 2.04686 2.05846 2.05300 2.01065 2.02690 2.07037 2.06778 2.02439 2.03624 2.01234 2.08092 2.04822 2.02325 2.10653 2.10170 2.07481 2.11584 2.09794 2.06849 2.12157 2.07380 2.08733 2.12128 2.08134 2.08039 2.10553 2.06902 2.10862 2.08379 2.09592 2.10346 2.09985 2.08585 2.09747 2.18273 2.09926 2.00119 2.00468 2.06867 2.20982 2.07876 2.05038 2.15393 2.08014 2.06772 2.13532 2.01509 2.13417 2.13392 1.93484 1.93467 1.83231 1.90572 1.92904 1.92666 1.82945 1.94290 1.92893 1.92533 1.92299 1.91305 -1.01473 2.94485 2.92862 0.60502 0.87447 -1.44913 2.86028 0.45036 -1.11175 2.76150 0.88861 -1.52132 0.02980 -3.12736 1.03834 -1.08105 3.12169 -0.04796 3.09128 -3.13134 1.07041 -1.05987 -1.99174 1.11619 0.31000 -2.86525 0.63957 -2.49801 3.03278 -0.10480 -2.70431 0.43348 -0.02469 3.11310 2.68583 -0.44883 0.01353 -3.12113 -3.11959 0.01441 3.13768 0.01264 3.09617 -0.03758 -3.10958 0.03445 0.04881 2.49893 -2.47703 -0.02690 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0.00000 0.00001 -0.00003 0.00000 0.00002 0.00003 0.00005 0.00002 0.00004 0.00005 0.00007 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 -0.00004 -0.00004 -0.00006 -0.00004 -0.00002 -0.00002 -0.00001 0.00006 0.00005 0.00001 -0.00000 2.74883 2.72330 3.19540 3.23209 2.31557 2.28444 2.53177 2.71704 2.52026 2.72890 2.68755 1.93070 2.62690 1.94330 2.65885 2.62692 1.91109 2.52157 2.52483 2.51856 2.52963 2.89046 2.88504 2.80941 2.04254 2.80823 2.04519 2.04887 2.04688 2.04662 2.82556 2.67640 2.64998 2.64206 2.62410 2.04585 2.62614 2.04298 2.63313 2.04662 2.04789 2.63336 2.62854 2.03864 2.06224 2.06342 2.05594 2.05525 2.05988 2.06259 2.14481 1.89236 1.77785 1.85851 1.93639 1.83133 2.06337 2.06744 2.06531 1.92940 1.97903 2.11693 1.94230 1.98639 2.26238 1.95130 1.98602 2.01689 2.03469 2.02494 2.02930 2.04679 2.05844 2.05300 2.01066 2.02692 2.07036 2.06777 2.02436 2.03624 2.01230 2.08095 2.04823 2.02326 2.10655 2.10169 2.07480 2.11584 2.09796 2.06847 2.12160 2.07375 2.08735 2.12129 2.08134 2.08038 2.10552 2.06902 2.10862 2.08379 2.09592 2.10346 2.09984 2.08585 2.09747 2.18271 2.09925 2.00122 2.00467 2.06868 2.20981 2.07876 2.05037 2.15394 2.08015 2.06772 2.13531 2.01509 2.13416 2.13393 1.93484 1.93467 1.83232 1.90571 1.92903 1.92666 1.82944 1.94291 1.92891 1.92532 1.92298 1.91307 -1.01450 2.94500 2.92884 0.60515 0.87470 -1.44899 2.86012 0.45053 -1.11194 2.76165 0.88845 -1.52114 0.02974 -3.12741 1.03834 -1.08106 3.12168 -0.04774 3.09146 -3.13175 1.07001 -1.06029 -1.99171 1.11625 0.31014 -2.86509 0.63982 -2.49777 3.03268 -0.10491 -2.70445 0.43335 -0.02460 3.11320 2.68601 -0.44862 0.01348 -3.12114 -3.11957 0.01440 3.13772 0.01266 3.09614 -0.03758 -3.10963 0.03445 0.04893 2.49905 -2.47708 -0.02696 -2.52381 -0.06075 0.09012 2.55317 0.56134 -2.56232 -0.58885 2.57068 3.07874 -0.04491 2.60650 0.01297 -0.00719 -2.60073 -0.48570 2.60926 2.63801 -0.55022 -0.08961 3.08587 3.09785 -0.00985 -3.09828 0.02296 -0.00207 3.11917 -3.09163 0.04325 0.01700 -3.13131 0.00700 -3.14033 -3.11425 0.02161 -0.01214 3.13660 3.13632 0.00187 0.00009 3.13450 -3.13574 -0.00134 -3.13918 0.00186 -0.01388 3.12717 3.13309 -0.00795 -0.01098 3.13116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.002018 0.000437 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.497299e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 789 A 760 A 760 1210 789 110 110 3356.7556459782 48 48 48 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 -0.0739188977 0.000000 4.024717 0.000000 1.454610 5.201646 0.000000 1.441104 4.311933 2.543461 0.000000 3.103705 3.208218 4.413660 3.138095 0.000000 7.637014 7.001603 7.875949 8.780609 6.728066 0.000000 5.234598 7.031890 4.617157 6.612958 6.314900 4.675248 0.000000 1.690945 2.754265 2.555383 2.513752 3.363440 7.309399 5.505746 0.000000 1.710316 4.206675 2.462516 2.600850 2.307452 6.372170 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AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48nSO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:3.1071,-.5473,-.522;1.5722,2.8162,1.0683;3.188,-1.9631,-.1983;4.1989,.1837,-1.1141;1.6273,1.7689,-1.9637;-4.5232,-.362,-.2614;-1.1354,-3.5768,-.0481;2.6671,.2963,.8759;1.7214,-.4941,-1.5231;-.3257,.6135,-1.8786;-2.4279,.1331,-1.0897;-.7162,-1.5224,-1.0049;-.7283,2.9404,.5546;-.5019,3.9248,-.5941;-.818,4.4506,.7595;.4838,2.2533,1.0731;.3583,.8524,1.5806;1.4468,-.0515,1.5181;-.8337,.4243,2.1826;1.3131,-1.3321,2.063;-.9633,-.8542,2.7089;.1169,-1.7321,2.6465;1.0761,.7056,-1.7998;-1.1874,-.3111,-1.2999;-3.2609,-.7358,-.5098;-1.5636,-2.3638,-.4001;-2.8833,-2.0209,-.1251;-4.935,.9543,-.6677;.2155,-3.9556,-.3901;-1.6506,2.3774,.5273;.5179,3.9903,-.9506;-1.274,3.9571,-1.3545;-1.8032,4.8574,.952;-.0055,4.89,1.3249;-1.6663,1.1124,2.2556;2.1579,-2.005,2.0145;2.7806,1.3023,.7382;-1.8952,-1.1606,3.1677;.0319,-2.7306,3.0591;-.7519,1.5136,-2.055;-3.5679,-2.7034,.3539;-4.8201,1.082,-1.7454;-4.3527,1.7203,-.1514;-5.9835,1.0207,-.3853;.3233,-4.9707,-.0148;.9437,-3.2975,.0842;.3556,-3.9374,-1.4724;1.0813,-1.2719,-1.3162; 0.2126968 0.1728677 0.1308272 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= 760 RedAO= T EigKep= 1.25D-06 NBF= 760 NBsUse= 757 1.00D-06 EigRej= 9.80D-07 NBFU= 757 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= 780 779 779 780 780 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1782.96221161785 -1782.96221161816 -0.000000000309 -1782.96221162 2 1.777110383470e+03 -1.089285388817e+04 3.976099566003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414317737 LenY= 1413694427 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14844 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.72% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 7.12D-14 1.00D-09 XBig12= 3.36D+02 7.09D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.12D-14 1.00D-09 XBig12= 1.12D+02 1.76D+00. 144 vectors produced by pass 2 Test12= 7.12D-14 1.00D-09 XBig12= 8.71D-01 7.55D-02. 144 vectors produced by pass 3 Test12= 7.12D-14 1.00D-09 XBig12= 4.31D-03 3.85D-03. 144 vectors produced by pass 4 Test12= 7.12D-14 1.00D-09 XBig12= 1.70D-05 3.03D-04. 138 vectors produced by pass 5 Test12= 7.12D-14 1.00D-09 XBig12= 3.37D-08 9.64D-06. 64 vectors produced by pass 6 Test12= 7.12D-14 1.00D-09 XBig12= 3.90D-11 3.71D-07. 5 vectors produced by pass 7 Test12= 7.12D-14 1.00D-09 XBig12= 4.45D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 927 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.340 -13.027 294.851 -20.444 -29.328 201.027 476.216 -1.960 479.547 -51.033 -67.080 321.206 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT188972.800S Sat Sep 7 21:45:08 2024 -89.10086 -19.19284 -19.19124 -19.13696 -19.13638 -19.12834 -19.12049 -14.38148 -14.36709 -14.36425 -14.34367 -14.33985 -10.33757 -10.32132 -10.30932 -10.30776 -10.28337 -10.25226 -10.24837 -10.24003 -10.21563 -10.21004 -10.20616 -10.20531 -10.20189 -10.20003 -10.19861 -10.19791 -10.19554 -8.15961 -6.12275 -6.12168 -6.12150 -1.15377 -1.11991 -1.11458 -1.09136 -1.06542 -1.03797 -1.03554 -0.96689 -0.95779 -0.93461 -0.91882 -0.88551 -0.87924 -0.82246 -0.79608 -0.77440 -0.76529 -0.72810 -0.71616 -0.70061 -0.68716 -0.65849 -0.64883 -0.63836 -0.62262 -0.61304 -0.59482 -0.59153 -0.57487 -0.57321 -0.55138 -0.54539 -0.53566 -0.53451 -0.52301 -0.51888 -0.51048 -0.50474 -0.49986 -0.49807 -0.49196 -0.48853 -0.47618 -0.46761 -0.46416 -0.46051 -0.45594 -0.45171 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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 40 41 42 43 44 45 46 47 48 S O O O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.522457 -0.228883 -0.207083 0.024129 -0.184817 -0.119398 -0.090187 -0.414807 -0.271274 0.008072 -0.123527 -0.183866 -0.174001 -0.450605 -0.272065 0.046359 0.289786 0.201524 -0.491276 -0.515295 -0.024312 -0.413751 -0.156060 0.112335 0.192994 0.538738 -0.760362 -0.208078 -0.269345 0.182171 0.231595 0.162787 0.155248 0.184822 0.133796 0.175792 0.354145 0.124442 0.142613 0.271463 0.142858 0.165231 0.155102 0.166581 0.164853 0.200057 0.170004 0.339041 -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 26 27 28 29 S O O O O O O N N N N N C C C C C C C C C C C C C C C C C 0.522457 -0.228883 -0.207083 0.024129 -0.184817 -0.119398 -0.090187 -0.060663 0.067767 0.279535 -0.123527 -0.183866 0.008170 -0.056223 0.068005 0.046359 0.289786 0.201524 -0.357481 -0.339504 0.100130 -0.271138 -0.156060 0.112335 0.192994 0.538738 -0.617504 0.278836 0.265568 0.00000 -3.60003123e+00 -4.18926395e-01 7.66040962e-01 2.96340032e+02 -1.30267487e+01 2.94850808e+02 -2.04436606e+01 -2.93279852e+01 2.01026854e+02 -3.9523 -0.2151 0.0012 0.0015 0.0018 4.7778 26.3776 30.7108 61.2249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3719 30.7083 61.2247 62.2373 66.1962 76.2684 84.9758 90.9711 93.0088 105.1274 116.1789 136.5470 142.6716 153.3179 176.5339 182.1071 195.5851 209.0042 224.3140 231.6148 246.0954 255.0788 258.6550 265.2471 280.9902 294.8605 322.1855 333.4541 355.8073 363.4271 377.5890 411.2896 432.0140 438.5756 492.3421 505.2765 518.0721 534.1594 561.5484 602.7429 623.4388 629.8418 654.6753 657.5437 691.4891 695.6322 700.1820 710.2859 721.6413 732.9980 753.0962 775.0855 778.4934 790.7648 792.2874 796.4233 818.6026 825.6945 829.1957 854.1171 881.0768 888.5633 898.5266 903.2958 919.7770 941.6330 979.3766 991.3410 1006.9478 1008.2133 1010.1927 1026.2916 1064.4753 1074.6383 1076.0189 1100.1751 1115.9091 1116.8143 1120.1297 1126.5300 1149.4686 1163.4203 1171.7631 1188.1083 1200.5724 1206.7303 1215.6646 1221.6826 1222.7830 1231.0989 1235.1833 1248.6701 1292.8294 1321.5508 1322.5051 1349.2213 1377.8512 1408.4025 1411.7893 1426.1940 1447.4400 1459.8041 1479.1425 1480.4806 1486.1818 1493.9445 1495.2975 1495.5111 1497.7766 1515.8035 1518.9585 1529.5327 1544.7143 1604.3043 1608.8903 1637.4887 1642.1292 1704.2227 1791.7145 3039.9238 3049.3319 3111.5795 3122.0577 3126.4293 3130.4678 3150.4023 3157.9926 3174.0104 3183.0855 3191.5604 3200.0314 3214.8235 3216.4318 3229.4888 3239.9525 3285.8189 3439.1950 3607.9046 5.6715 5.4463 3.7090 5.6896 4.7746 5.1120 6.8035 3.4785 6.8088 4.5788 9.4932 5.0638 3.0162 6.3787 2.8504 1.4559 4.9110 2.7594 2.3518 4.9032 4.8999 5.2031 4.5643 2.7657 4.3495 4.6648 6.2473 5.2219 8.6174 6.4734 5.9887 6.7958 8.4249 4.3276 7.5475 5.6172 6.8869 4.5350 5.2678 4.0119 5.5560 5.8634 2.3681 2.5048 4.3075 2.7384 3.2011 9.0781 3.2501 3.5846 2.4352 3.2984 1.5071 2.9321 4.3195 5.0797 1.3387 1.7933 2.4355 4.2146 1.9083 2.0080 2.6254 1.8735 1.9811 4.7777 1.4049 5.3257 4.0614 8.2461 1.3362 7.5032 1.2735 2.1068 2.1130 1.3127 2.2445 1.5640 1.3035 9.2811 1.9013 1.2802 1.2683 1.6737 1.1492 1.3594 2.2385 1.8235 2.8218 2.0383 2.6883 2.7813 2.4775 7.5901 2.8009 5.2226 2.4289 2.0940 2.1388 1.7030 1.8803 1.0905 1.9826 1.8156 1.0457 1.0556 1.3258 1.2740 1.1181 1.4837 1.8926 2.4419 1.7257 8.4161 4.9615 6.3998 5.5137 9.6253 7.7283 1.0305 1.0311 1.1066 1.0533 1.0557 1.1052 1.1057 1.1070 1.0868 1.0910 1.0918 1.0944 1.1196 1.0937 1.1158 1.0941 1.0792 1.0762 1.0762 0.0023 0.0030 0.0082 0.0130 0.0123 0.0175 0.0289 0.0170 0.0347 0.0298 0.0755 0.0556 0.0362 0.0883 0.0523 0.0284 0.1107 0.0710 0.0697 0.1550 0.1748 0.1995 0.1799 0.1146 0.2023 0.2390 0.3821 0.3421 0.6428 0.5038 0.5031 0.6773 0.9264 0.4904 1.0779 0.8449 1.0891 0.7624 0.9787 0.8587 1.2723 1.3704 0.5980 0.6381 1.2135 0.7807 0.9246 2.6984 0.9972 1.1347 0.8137 1.1675 0.5381 1.0802 1.5975 1.8983 0.5285 0.7204 0.9866 1.8115 0.8728 0.9341 1.2488 0.9006 0.9875 2.4959 0.7940 3.0837 2.4263 4.9386 0.8034 4.6563 0.8502 1.4335 1.4414 0.9361 1.6468 1.1493 0.9636 6.9396 1.4801 1.0209 1.0260 1.3920 0.9759 1.1663 1.9491 1.6035 2.4859 1.8201 2.4165 2.5550 2.4397 7.8102 2.8863 5.6015 2.7168 2.4472 2.5116 2.0409 2.3210 1.3692 2.5557 2.3446 1.3608 1.3880 1.7466 1.6788 1.4778 2.0085 2.5728 3.3659 2.4261 12.7625 7.5669 10.1104 8.7601 16.4708 14.6174 5.6108 5.6486 6.3127 6.0491 6.0800 6.3812 6.4659 6.5048 6.4506 6.5129 6.5525 6.6032 6.8176 6.6665 6.8563 6.7669 6.8650 7.4999 8.2535 0.3358 0.0098 1.5885 0.4139 0.4222 1.0169 0.8583 6.4749 3.2930 0.0658 0.5690 0.2202 0.5520 1.5100 0.2590 0.0776 2.2537 6.1079 2.8359 9.6323 0.9057 0.4371 0.1248 0.6096 1.6544 3.8311 2.8953 4.9083 7.2877 3.4056 1.6602 1.9818 1.9610 1.2800 76.7359 29.5927 4.5519 1.3338 24.0486 66.6060 25.6281 6.9248 19.6051 50.9013 12.6921 40.4655 7.2785 5.2169 12.6203 30.4877 1.4109 115.3089 68.2464 98.6715 7.5196 7.9229 2.3004 2.1208 68.3653 35.4310 27.4848 18.5144 56.9291 10.3455 12.7922 20.0874 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Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C17H19N5O6S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48nSO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:-.8908,-2.7796,1.6547;-3.3915,-.8761,-.8595;.381,-3.4831,1.5957;-1.9889,-3.216,2.4797;-2.445,-.1328,2.1144;1.9132,3.6701,-1.3222;3.5525,-.4487,.163;-1.4977,-2.6401,.0826;-.3983,-1.1976,2.0787;-.6198,1.0777,1.515;.6414,2.3871,.1122;1.4984,.3036,.8885;-2.6084,1.3212,-1.2206;-3.6018,1.9257,-.2269;-3.9643,1.8625,-1.6667;-2.4488,-.1559,-1.1664;-1.1105,-.7493,-1.4704;-.7024,-1.9758,-.8915;-.2522,-.1226,-2.3853;.5283,-2.5333,-1.2509;.975,-.6757,-2.7264;1.3624,-1.8858,-2.1543;-1.2511,-.1105,1.9261;.567,1.2539,.8128;1.7656,2.5585,-.5891;2.6029,.4877,.1549;2.8013,1.6267,-.6185;.8621,4.6506,-1.2897;3.375,-1.6013,1.0146;-1.7303,1.9125,-1.4388;-4.0592,1.2201,.4544;-3.3296,2.8862,.1959;-3.9551,2.7721,-2.2548;-4.6864,1.1127,-1.9656;-.5613,.8047,-2.8508;.8186,-3.4749,-.8059;-2.4682,-2.3212,.0999;1.6199,-.1708,-3.4349;2.3144,-2.3321,-2.4164;-1.2822,1.832,1.3922;3.6961,1.778,-1.2018;.701,5.014,-.2734;-.0709,4.233,-1.6737;1.2095,5.4568,-1.9325;4.2673,-2.2031,.8579;2.4845,-2.1656,.7373;3.3049,-1.2971,2.0605;.5672,-1.0135,1.7765; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction cyclosulfamuron CONF37 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 789 A 760 A 760 1210 789 110 110 3356.7556459782 48 48 48 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 -0.0739188977 0.000000 4.024717 0.000000 1.454610 5.201646 0.000000 1.441104 4.311933 2.543461 0.000000 3.103705 3.208218 4.413660 3.138095 0.000000 7.637014 7.001603 7.875949 8.780609 6.728066 0.000000 5.234598 7.031890 4.617157 6.612958 6.314900 4.675248 0.000000 1.690945 2.754265 2.555383 2.513752 3.363440 7.309399 5.505746 0.000000 1.710316 4.206675 2.462516 2.600850 2.307452 6.372170 4.454148 2.697071 0.000000 3.869403 4.139832 4.670023 4.608791 2.270743 4.602840 4.643846 4.079831 2.354586 0.000000 5.605514 5.277927 6.060326 6.627008 4.459183 2.306815 4.064354 5.463456 4.218794 2.296209 0.000000 3.975126 5.325267 4.010940 5.203862 4.152571 4.048813 2.304692 4.276879 2.695868 2.340565 2.382867 0.000000 5.294702 2.360412 6.320540 5.887396 3.641842 5.096354 6.557666 4.315515 4.702588 3.390757 3.670595 4.727499 0.000000 5.747136 2.879943 6.959841 6.030207 3.325206 5.887106 7.548044 5.036792 5.033201 3.556058 4.281588 5.466884 1.529604 0.000000 6.482859 2.911941 7.622399 6.847305 4.537192 6.158877 8.074150 5.423816 6.009080 4.682407 4.965065 6.228995 1.526644 1.486061 0.000000 4.155681 1.225346 5.167927 4.782178 3.280910 5.804352 6.153751 2.938664 3.977514 3.472340 4.201301 4.473728 1.486681 2.558318 2.573160 0.000000 3.733119 2.364845 4.370233 4.739057 3.874508 5.356875 4.949867 2.477234 3.647474 3.534256 3.925592 3.671356 2.567687 3.861126 3.873597 1.495227 0.000000 2.676638 2.905478 3.103532 3.815430 3.933051 6.237297 4.641995 1.422162 3.085464 3.888682 4.674178 3.634219 3.822445 4.906058 5.096444 2.537218 1.416300 0.000000 4.877386 3.570854 5.248095 6.021027 5.005567 4.494851 4.590833 3.738932 4.593937 4.097258 3.651580 3.736805 2.998708 4.480314 4.270438 2.512332 1.402309 2.422536 0.000000 3.242947 4.273759 3.004473 4.551837 5.092035 6.356581 3.935761 2.427818 3.705259 4.691238 5.106984 3.683224 4.969611 6.163515 6.299234 3.810854 2.432392 1.398121 2.776323 0.000000 5.205861 4.753058 5.187933 6.506923 5.951819 4.662393 3.878580 4.226491 5.024631 4.858622 4.189158 3.781532 4.369779 5.827579 5.653489 3.798143 2.435560 2.805492 1.388617 2.414009 0.000000 4.514891 5.029467 4.192550 5.871480 5.982596 5.644789 3.497387 3.708485 4.635964 5.116118 4.890199 3.751071 5.188727 6.548620 6.531529 4.300393 2.806092 2.422040 2.401880 1.389691 1.393393 0.000000 2.706948 3.595444 3.761261 3.239488 1.208873 5.904103 5.128109 3.139793 1.390076 1.407015 3.620777 2.967826 3.714021 3.782505 4.915567 3.316677 3.458887 3.423322 4.425617 4.373748 5.188483 5.160599 0.000000 4.370739 4.796196 4.804846 5.412081 3.562216 3.494119 3.497736 4.467638 2.923058 1.390125 1.334361 1.332761 3.771263 4.348682 5.201092 3.873008 3.469814 3.866145 3.576797 4.313175 4.051583 4.392484 2.531162 0.000000 6.370777 6.202036 6.572016 7.540424 5.681668 1.339754 3.577997 6.174634 5.090016 3.508520 1.336084 2.709124 4.589260 5.416658 5.871750 5.046055 4.471003 5.171319 3.806014 5.281632 3.956349 4.729043 4.748777 2.259209 0.000000 5.013035 6.230728 4.772798 6.340799 5.450316 3.575682 1.333670 5.157853 3.943132 3.547273 2.730763 1.338619 5.453804 6.380535 6.952455 5.261170 4.238001 4.253104 3.869964 3.925147 3.507893 3.536223 4.283495 2.272581 2.354343 0.000000 6.181781 6.683802 6.072069 7.483011 6.171572 2.336599 2.341406 6.097438 5.048650 4.068961 2.403633 2.391447 5.451667 6.422006 6.850426 5.571527 4.655435 5.032762 3.937708 4.782494 3.616577 4.094717 5.090681 2.679473 1.393516 1.390961 0.000000 8.182359 6.987345 8.643758 9.177130 6.738408 1.437797 5.945733 7.785058 6.865639 4.777838 2.671646 4.903679 4.809828 5.336784 5.586621 5.837860 5.751793 6.820278 5.022484 7.191830 5.517809 6.612268 6.121784 4.005682 2.384126 4.737853 3.654496 0.000000 4.471558 7.058613 3.583610 5.790003 6.102340 5.948609 1.444066 5.068621 3.941158 4.835848 4.918791 2.676980 7.024082 7.915554 8.547102 6.384565 5.198093 4.516480 5.186772 3.755607 4.540024 3.764823 4.945086 4.009697 4.739876 2.387313 3.662802 7.121198 0.000000 5.682471 3.297162 6.540529 6.459293 4.161657 4.047004 6.004078 4.805727 4.880588 3.264199 2.873266 4.292946 1.080869 2.229633 2.246166 2.206544 2.733203 4.058946 2.687363 4.990205 3.959145 4.950066 3.955404 3.283487 3.655215 4.831834 4.614142 3.773640 6.665602 0.000000 5.241882 2.562389 6.567982 5.297793 2.681714 6.695477 7.797945 4.647652 4.678274 3.602111 4.855369 5.649387 2.218279 1.082262 2.218237 2.667150 4.034634 4.826293 4.935538 6.167786 6.249317 6.770900 3.438340 4.640239 6.067032 6.708937 6.955820 6.247427 7.971297 3.080181 0.000000 6.338541 3.907995 7.503049 6.652003 3.684696 5.514200 7.647573 5.823124 5.367936 3.514750 4.003052 5.518933 2.230719 1.084213 2.218167 3.447651 4.573619 5.632367 5.018510 6.807941 6.305226 7.092924 4.036578 4.269461 5.165697 6.399101 6.311691 4.784429 8.109193 2.485613 1.837164 0.000000 7.449500 3.946286 8.529674 7.882742 5.459701 6.009428 8.519539 6.386989 6.869388 5.310960 5.184405 6.761204 2.233438 2.225659 1.083165 3.467929 4.594264 5.914451 4.701806 7.018262 6.034447 7.069679 5.753353 5.671366 5.962054 7.350643 7.045452 5.259835 9.140314 2.520770 3.123961 2.531903 0.000000 6.531724 2.618279 7.712560 6.765699 4.818879 7.107003 8.651493 5.333536 6.331048 5.352875 5.858866 6.859465 2.217363 2.204627 1.083027 2.693510 4.062004 5.154123 4.622133 6.402972 5.985675 6.753819 5.333220 5.944576 6.753758 7.617159 7.625288 6.615124 9.012976 3.107357 2.502219 3.107823 1.836269 0.000000 5.766746 3.847161 6.248582 6.827726 5.392667 4.082928 5.251377 4.620442 5.323164 4.374682 3.567844 4.298325 2.667381 4.169655 3.755255 2.706087 2.149941 3.404443 1.082616 3.858699 2.137062 3.379934 4.912504 3.859646 3.688525 4.375703 4.118980 4.387959 6.018688 2.141852 4.830369 4.612905 3.967825 4.230283 0.000000 3.075686 4.947952 2.441178 4.329442 5.509035 7.246784 4.191696 2.617565 3.871407 5.308626 5.936066 4.196414 5.909181 7.002931 7.218407 4.671363 3.404643 2.137316 3.857355 1.081100 3.398252 2.153897 4.802760 5.004481 6.111090 4.450702 5.476501 8.140017 3.655047 5.993447 6.886532 7.659932 7.994487 7.259234 4.939699 0.000000 2.261787 1.965038 3.421360 2.587236 2.974576 7.557448 6.305439 1.021686 3.076145 4.119680 5.642445 4.821321 3.876861 4.407666 4.781471 2.508417 2.603811 2.054260 3.990042 3.293727 4.748746 4.465894 3.115020 4.743619 6.496995 5.797293 6.623390 7.850357 5.957974 4.564650 3.898397 5.279012 5.804864 4.580218 4.702562 3.599256 0.000000 6.246095 5.678465 6.149269 7.568285 6.879010 4.393477 4.093548 5.309424 5.960534 5.574640 4.481371 4.351084 5.000793 6.477110 6.200422 4.658460 3.413105 3.888513 2.146880 3.397527 1.083027 2.155739 6.081748 4.602384 3.945781 3.779825 3.543924 5.331313 4.992520 4.421409 7.022412 6.857589 6.413586 6.601247 2.459782 4.297750 5.816502 0.000000 5.200745 6.091168 4.600034 6.578122 6.929527 6.114322 3.425383 4.568646 5.371441 5.974297 5.609256 4.305267 6.245842 7.610795 7.588145 5.383962 3.889767 3.399117 3.386859 2.142264 2.152670 1.083698 6.042050 5.132336 5.249591 3.827050 4.375117 7.220609 3.664825 5.944096 7.841123 8.118507 8.086128 7.815504 4.277611 2.477353 5.404224 2.488120 0.000000 4.635608 4.105219 5.572911 5.211864 2.394568 4.577930 5.485088 4.664870 3.229691 1.011306 2.376239 3.212645 2.974279 2.830323 4.068349 3.443700 3.858299 4.477746 4.376067 5.414737 5.324010 5.778631 2.014794 2.022202 3.707059 4.293184 4.556271 4.442458 5.798183 2.867375 2.994323 2.595034 4.618296 4.835367 4.424679 6.116152 4.508344 5.977829 6.691819 0.000000 7.069028 7.576014 6.818714 8.414976 7.236136 2.602550 2.615635 6.938686 6.031590 5.147579 3.380667 3.372391 6.321044 7.364179 7.674999 6.442176 5.437158 5.790912 4.538964 5.350248 3.968580 4.447135 6.150236 3.758249 2.170572 2.168106 1.078800 4.036226 4.054081 5.433258 7.949808 7.248579 7.787020 8.443504 4.668184 6.002461 7.516404 3.618799 4.503047 5.613793 0.000000 8.184851 7.196185 8.706098 9.085525 6.487530 2.091774 6.177576 7.971606 6.732373 4.520691 2.655717 4.916654 5.048380 5.296575 5.799863 6.119393 6.158716 7.156043 5.634962 7.612324 6.201965 7.182042 5.908423 3.916124 2.694888 4.928271 4.000526 1.091291 7.250619 4.109603 6.130526 4.581849 5.534565 6.863509 5.094554 8.506363 7.999237 6.141852 7.820534 4.102728 4.505997 0.000000 7.805649 6.147584 8.392388 8.741687 6.248744 2.092134 6.198470 7.236088 6.609089 4.519390 2.665378 4.946510 3.888872 4.459204 4.558352 5.017492 5.093731 6.289737 4.417076 6.806020 5.128103 6.302766 5.763563 3.932556 2.711633 4.951816 4.019470 1.091917 7.289785 2.862507 5.432668 3.991097 4.190383 5.578975 3.657816 7.807463 7.200746 5.035378 7.024422 4.078250 4.521062 1.779479 0.000000 9.225899 7.900970 9.646535 10.242694 7.808682 2.014890 6.689959 8.772063 7.934450 5.865733 3.731804 5.881879 5.673266 6.206902 6.305360 6.743329 6.641629 7.744836 5.785378 8.048019 6.188076 7.347473 7.206827 5.060978 3.242501 5.566920 4.350894 1.087959 7.949324 4.631196 7.169794 5.633914 5.829596 7.323480 5.061684 9.010907 8.840378 5.839184 7.881737 5.513695 4.500066 1.790854 1.789893 0.000000 5.250996 7.960396 4.157596 6.541816 7.135819 6.692464 2.017822 5.833296 4.926330 5.922690 5.896853 3.735107 8.000943 8.952381 9.521652 7.307164 6.037741 5.273512 5.939078 4.305334 5.100908 4.196782 5.997688 5.064044 5.570007 3.241083 4.358405 7.948622 1.087589 7.627834 9.011740 9.167926 10.101882 9.956669 6.790892 4.034718 6.779017 5.437569 3.814656 6.882088 4.518584 8.129204 8.164080 8.706878 0.000000 3.551239 6.224217 2.626252 4.914284 5.507199 6.214825 2.101934 4.063510 3.323685 4.556356 4.951269 2.663134 6.475241 7.396702 7.974504 5.656935 4.450132 3.584082 4.627577 2.813350 4.061501 3.114382 4.426221 3.921165 4.959197 2.719053 4.039800 7.293986 1.090046 6.255504 7.373166 7.721235 8.648808 8.335201 5.565463 2.621249 4.995987 4.704741 3.162740 5.531479 4.558538 7.466528 7.299723 8.176455 1.787221 0.000000 4.468395 7.317516 3.680152 5.646392 5.866875 6.168714 2.093231 5.364805 3.704569 4.619552 4.946071 2.683159 7.251750 7.957421 8.758810 6.694816 5.680006 5.023293 5.813568 4.494771 5.359923 4.678134 4.709904 3.944659 4.925013 2.703620 3.997362 7.250284 1.091477 6.920989 7.946464 8.061805 9.374818 9.267030 6.594380 4.374991 6.182344 5.857271 4.700556 5.592749 4.500200 7.215057 7.478145 8.120931 1.786939 1.782728 0.000000 2.293439 4.758081 2.483145 3.446577 3.156543 5.774983 3.440055 3.127176 1.028345 2.418831 3.786768 1.841308 4.951565 5.480255 6.376694 4.300321 3.664214 3.107411 4.334229 3.387656 4.533859 4.104182 2.035735 2.463722 4.448780 3.004489 4.206842 6.447582 2.968031 4.917173 5.304840 5.735083 7.143769 6.791546 5.098172 3.576320 3.706050 5.383054 4.729890 3.415387 5.143200 6.367956 6.311709 7.485569 3.993609 2.466377 2.766914 0.000000 C17H19N5O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48nSO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:3.1071,-.5473,-.522;1.5722,2.8162,1.0683;3.188,-1.9631,-.1983;4.1989,.1837,-1.1141;1.6273,1.7689,-1.9637;-4.5232,-.362,-.2614;-1.1354,-3.5768,-.0481;2.6671,.2963,.8759;1.7214,-.4941,-1.5231;-.3257,.6135,-1.8786;-2.4279,.1331,-1.0897;-.7162,-1.5224,-1.0049;-.7283,2.9404,.5546;-.5019,3.9248,-.5941;-.818,4.4506,.7595;.4838,2.2533,1.0731;.3583,.8524,1.5806;1.4468,-.0515,1.5181;-.8337,.4243,2.1826;1.3131,-1.3321,2.063;-.9633,-.8542,2.7089;.1169,-1.7321,2.6465;1.0761,.7056,-1.7998;-1.1874,-.3111,-1.2999;-3.2609,-.7358,-.5098;-1.5636,-2.3638,-.4001;-2.8833,-2.0209,-.1251;-4.935,.9543,-.6677;.2155,-3.9556,-.3901;-1.6506,2.3774,.5273;.5179,3.9903,-.9506;-1.274,3.9571,-1.3545;-1.8032,4.8574,.952;-.0055,4.89,1.3249;-1.6663,1.1124,2.2556;2.1579,-2.005,2.0145;2.7806,1.3023,.7382;-1.8952,-1.1606,3.1677;.0319,-2.7306,3.0591;-.7519,1.5136,-2.055;-3.5679,-2.7034,.3539;-4.8201,1.082,-1.7454;-4.3527,1.7203,-.1514;-5.9835,1.0207,-.3853;.3233,-4.9707,-.0148;.9437,-3.2975,.0842;.3556,-3.9374,-1.4724;1.0813,-1.2719,-1.3162; 0.2126968 0.1728677 0.1308272 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= 760 RedAO= T EigKep= 1.25D-06 NBF= 760 NBsUse= 757 1.00D-06 EigRej= 9.80D-07 NBFU= 757 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= 779 779 779 779 779 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1782.96221161789 -1782.96221161775 0.000000000144 -1782.96221162 2 1.777110383367e+03 -1.089285388696e+04 3.976099564898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414317737 LenY= 1413694427 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. PT1857.200S Sat Sep 7 21:49:02 2024 -89.10086 -19.19284 -19.19124 -19.13696 -19.13638 -19.12834 -19.12049 -14.38148 -14.36709 -14.36425 -14.34367 -14.33985 -10.33757 -10.32132 -10.30932 -10.30776 -10.28337 -10.25226 -10.24837 -10.24003 -10.21563 -10.21004 -10.20616 -10.20531 -10.20189 -10.20003 -10.19861 -10.19791 -10.19554 -8.15961 -6.12275 -6.12168 -6.12150 -1.15377 -1.11991 -1.11458 -1.09136 -1.06542 -1.03797 -1.03554 -0.96689 -0.95779 -0.93461 -0.91882 -0.88551 -0.87924 -0.82246 -0.79608 -0.77440 -0.76529 -0.72810 -0.71616 -0.70061 -0.68716 -0.65849 -0.64883 -0.63836 -0.62262 -0.61304 -0.59482 -0.59153 -0.57487 -0.57321 -0.55138 -0.54539 -0.53566 -0.53451 -0.52301 -0.51888 -0.51048 -0.50474 -0.49986 -0.49807 -0.49196 -0.48853 -0.47618 -0.46761 -0.46416 -0.46051 -0.45594 -0.45171 -0.44618 -0.44207 -0.43226 -0.41721 -0.40543 -0.39766 -0.39484 -0.39159 -0.38850 -0.38651 -0.38298 -0.37989 -0.37300 -0.36185 -0.35484 -0.34628 -0.34176 -0.33517 -0.33235 -0.32172 -0.31489 -0.30992 -0.30826 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0.30690 0.30815 0.31273 0.31343 0.31691 0.31942 0.32133 0.32222 0.32696 0.33111 0.33569 0.33577 0.34071 0.34426 0.34656 0.34866 0.35024 0.35096 0.35696 0.35818 0.36174 0.36753 0.36958 0.37288 0.37712 0.37841 0.38131 0.39009 0.39383 0.39663 0.39690 0.40074 0.40713 0.41038 0.41558 0.41832 0.42105 0.42633 0.42945 0.43498 0.44010 0.44705 0.45008 0.45543 0.45686 0.46111 0.46502 0.47112 0.47469 0.47797 0.48123 0.48887 0.49632 0.50273 0.51552 0.51692 0.52277 0.52648 0.53138 0.53904 0.54604 0.55309 0.56074 0.56717 0.56787 0.57298 0.57797 0.58589 0.59455 0.59673 0.60947 0.61524 0.61992 0.62638 0.63502 0.63911 0.64108 0.64465 0.64770 0.65568 0.65636 0.66380 0.66652 0.67506 0.67743 0.68024 0.68151 0.68428 0.68872 0.69770 0.69804 0.70250 0.70816 0.71221 0.71481 0.71709 0.72140 0.72895 0.73323 0.73700 0.73855 0.74315 0.74567 0.75051 0.76002 0.76166 0.76586 0.77851 0.78362 0.78823 0.79180 0.79321 0.80158 0.80646 0.81227 0.82081 0.82530 0.83518 0.84225 0.84344 0.85348 0.85558 0.86971 0.87598 0.88326 0.89056 0.89792 0.90163 0.90718 0.91263 0.91723 0.91959 0.92893 0.93613 0.94013 0.95039 0.95166 0.95843 0.96355 0.97688 0.98088 0.98366 0.98966 1.00263 1.00735 1.01464 1.02671 1.03177 1.03590 1.03886 1.04405 1.04673 1.05495 1.06663 1.06999 1.07556 1.08544 1.08695 1.09815 1.10496 1.11185 1.11823 1.12504 1.13121 1.14033 1.14344 1.14666 1.15296 1.15922 1.16689 1.17465 1.17991 1.18463 1.18688 1.19989 1.20387 1.20740 1.21747 1.22646 1.23084 1.23450 1.24521 1.25135 1.25606 1.26052 1.27180 1.27855 1.27926 1.28713 1.29089 1.29612 1.29961 1.31352 1.32690 1.33603 1.34558 1.35046 1.35624 1.36355 1.37043 1.37549 1.37660 1.39551 1.41358 1.41511 1.42409 1.44297 1.44910 1.45695 1.46208 1.46967 1.48454 1.49584 1.49902 1.50585 1.51140 1.52038 1.52735 1.53106 1.54108 1.54325 1.55559 1.56316 1.56610 1.57287 1.58059 1.58961 1.59394 1.60473 1.61678 1.62169 1.62765 1.63073 1.64134 1.64577 1.65266 1.66019 1.66674 1.66992 1.67981 1.68452 1.69042 1.69544 1.69867 1.70875 1.71106 1.71431 1.71988 1.73278 1.74667 1.75137 1.75818 1.76137 1.77096 1.77656 1.77917 1.79014 1.79776 1.80096 1.80897 1.82339 1.82451 1.83082 1.84065 1.85155 1.85549 1.85767 1.88159 1.88923 1.90017 1.90550 1.91002 1.91418 1.91939 1.92589 1.92924 1.93266 1.93513 1.95018 1.95594 1.96642 1.98223 1.98816 1.99253 1.99449 2.00334 2.00582 2.01402 2.02294 2.03517 2.04123 2.05430 2.06208 2.08086 2.08660 2.09412 2.09698 2.10057 2.11627 2.12235 2.13094 2.13617 2.14423 2.15767 2.18076 2.19150 2.20698 2.22568 2.23682 2.25184 2.25543 2.26289 2.27374 2.29794 2.31819 2.32568 2.33462 2.35101 2.36075 2.36855 2.38107 2.40520 2.41714 2.42559 2.43477 2.44317 2.45161 2.46435 2.46665 2.47750 2.49289 2.50159 2.50854 2.51644 2.52156 2.52587 2.53053 2.53767 2.55385 2.56964 2.57733 2.57954 2.59218 2.60662 2.62358 2.63886 2.65389 2.66080 2.66785 2.67776 2.68937 2.69362 2.70175 2.70815 2.72970 2.74260 2.75273 2.76052 2.76752 2.77807 2.78061 2.79172 2.79787 2.80286 2.80912 2.81427 2.82158 2.82598 2.82837 2.83204 2.84040 2.84306 2.85092 2.85488 2.86622 2.86703 2.87300 2.87824 2.88572 2.88963 2.89329 2.90418 2.91909 2.92930 2.93556 2.94041 2.95169 2.95876 2.96722 2.97597 2.98190 2.99037 3.00588 3.01461 3.02152 3.03066 3.03794 3.04704 3.04799 3.06034 3.06635 3.06950 3.08793 3.09288 3.09991 3.12041 3.12244 3.13771 3.14362 3.15259 3.17274 3.19962 3.21243 3.21718 3.23577 3.23927 3.27995 3.30331 3.34234 3.34316 3.36637 3.38576 3.38668 3.39990 3.42020 3.42700 3.43849 3.46941 3.49760 3.51002 3.52820 3.54202 3.54377 3.55042 3.57317 3.58388 3.61561 3.62075 3.63620 3.66523 3.68145 3.75169 3.75733 3.77525 3.78611 3.80797 3.81979 3.85972 3.88628 3.89452 3.95596 3.97134 4.00005 4.02013 4.02571 4.03312 4.05177 4.07084 4.07301 4.08319 4.09140 4.14655 4.17298 4.18694 4.28079 4.32310 4.33263 4.38186 4.41910 4.43899 4.51207 4.60165 4.67749 4.74828 4.82641 4.88468 4.97088 5.02748 5.05203 5.05692 5.06229 5.07084 5.12982 5.13696 5.16399 5.16825 5.19483 5.26702 5.28424 5.30787 5.34478 5.37283 5.41436 5.76507 5.79103 5.83023 5.86051 8.19801 17.34701 17.42988 17.56414 23.64307 23.74220 23.83509 23.86193 23.88172 23.89483 23.89970 23.91702 23.91922 23.93011 23.96564 23.99815 24.03522 24.06389 24.08037 24.08890 24.17357 35.54465 35.57545 35.60195 35.68644 35.71693 49.87624 49.92825 49.94121 49.97041 50.03411 50.04148 189.31062 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O O O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.522458 -0.228883 -0.207083 0.024129 -0.184817 -0.119398 -0.090187 -0.414807 -0.271274 0.008072 -0.123527 -0.183866 -0.174001 -0.450605 -0.272065 0.046359 0.289786 0.201524 -0.491276 -0.515295 -0.024312 -0.413751 -0.156060 0.112335 0.192994 0.538738 -0.760362 -0.208078 -0.269345 0.182171 0.231595 0.162787 0.155248 0.184822 0.133796 0.175792 0.354145 0.124442 0.142613 0.271463 0.142858 0.165231 0.155102 0.166581 0.164853 0.200057 0.170004 0.339041 -0.00000 -9.1504 -1.0648 1.9471 9.4156 -191.2492 -168.9371 -177.1903 -14.2413 6.8750 -1.1625 -12.1237 10.1884 1.9353 -14.2413 6.8750 -1.1625 -145.0417 -34.8677 -16.8915 -29.3947 31.1313 15.7782 -20.6701 -19.6478 2.7309 8.1046 -5626.6093 -4319.4545 -2097.4433 -125.5033 137.8699 -115.8194 9.0312 -14.8637 -27.5450 -1703.9355 -1290.3443 -1061.3617 -17.4027 -3.4483 -31.2007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction cyclosulfamuron CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.9622116 RMSD=5.231e-10 Dipole=1.7884828,2.6130184,-1.9225001 Quadrupole=-2.5469696,4.7550756,-2.2081059,-11.8293111,6.2373688,3.674835 PG=C01[X(C17H19N5O6S1)] 0 -0.8908124294 -2.7796397324 1.6546568603 0 -3.3915409887 -0.8760616488 -0.8595224377 0 0.3810295852 -3.4830850279 1.5957292358 0 -1.9888839543 -3.2159597391 2.4796690532 0 -2.4450358772 -0.1327547755 2.1144119836 0 1.9132226949 3.6701255274 -1.3222377616 0 3.5524717361 -0.448720904 0.1629944002 0 -1.4977270357 -2.6401265832 0.0825607487 0 -0.3983009283 -1.1976189413 2.0787131324 0 -0.6197553463 1.0777285584 1.5149497946 0 0.641351652 2.3870810181 0.112174345 0 1.4983816803 0.3035982029 0.8884832007 0 -2.6083793989 1.3211662889 -1.2206208443 0 -3.6017727042 1.9256683939 -0.2269233911 0 -3.9643322009 1.8625114886 -1.6666934721 0 -2.4488286829 -0.1559340643 -1.1664138356 0 -1.1104654519 -0.7493175108 -1.4703590826 0 -0.702430162 -1.9758175379 -0.8914720194 0 -0.2522221121 -0.1225630723 -2.3852734801 0 0.5283148091 -2.5333461644 -1.2508760023 0 0.9749631204 -0.675681728 -2.726351444 0 1.3623536484 -1.8857538812 -2.1543391975 0 -1.2511230804 -0.1105486105 1.9261230643 0 0.5670068316 1.253895864 0.8128044002 0 1.7655827488 2.5585010749 -0.5891390119 0 2.6028749479 0.4876955247 0.1549280166 0 2.8013097187 1.6266763465 -0.6184540612 0 0.8621186712 4.6506277415 -1.2897205781 0 3.3749583631 -1.6013342628 1.0146388882 0 -1.7303123902 1.9124853773 -1.4388336955 0 -4.0592432192 1.2200651281 0.454351539 0 -3.3295796147 2.8861947496 0.1959460143 0 -3.9550801173 2.7720533602 -2.2548204322 0 -4.6864157524 1.1127190094 -1.9656137241 0 -0.5612685596 0.8047024752 -2.8508125936 0 0.8186236172 -3.474881302 -0.8058943476 0 -2.4681989677 -2.3211811541 0.0998751265 0 1.6199278182 -0.1708473185 -3.4349484676 0 2.3144487931 -2.3320979566 -2.4164314054 0 -1.2821806421 1.8319532565 1.3921615314 0 3.6961055227 1.7780158703 -1.2017608779 0 0.7010013283 5.0139829028 -0.2733884507 0 -0.0708659625 4.2330485485 -1.6737121019 0 1.2094658488 5.4567769488 -1.9324708848 0 4.2672641208 -2.2030687955 0.8579337594 0 2.4845096264 -2.1656101019 0.7373419416 0 3.3048879071 -1.2970968237 2.0605129602 0 0.5672368692 -1.0135378079 1.7764799206 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C17H19N5O6S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48nSO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:-.8908,-2.7796,1.6547;-3.3915,-.8761,-.8595;.381,-3.4831,1.5957;-1.9889,-3.216,2.4797;-2.445,-.1328,2.1144;1.9132,3.6701,-1.3222;3.5525,-.4487,.163;-1.4977,-2.6401,.0826;-.3983,-1.1976,2.0787;-.6198,1.0777,1.515;.6414,2.3871,.1122;1.4984,.3036,.8885;-2.6084,1.3212,-1.2206;-3.6018,1.9257,-.2269;-3.9643,1.8625,-1.6667;-2.4488,-.1559,-1.1664;-1.1105,-.7493,-1.4704;-.7024,-1.9758,-.8915;-.2522,-.1226,-2.3853;.5283,-2.5333,-1.2509;.975,-.6757,-2.7264;1.3624,-1.8858,-2.1543;-1.2511,-.1105,1.9261;.567,1.2539,.8128;1.7656,2.5585,-.5891;2.6029,.4877,.1549;2.8013,1.6267,-.6185;.8621,4.6506,-1.2897;3.375,-1.6013,1.0146;-1.7303,1.9125,-1.4388;-4.0592,1.2201,.4544;-3.3296,2.8862,.1959;-3.9551,2.7721,-2.2548;-4.6864,1.1127,-1.9656;-.5613,.8047,-2.8508;.8186,-3.4749,-.8059;-2.4682,-2.3212,.0999;1.6199,-.1708,-3.4349;2.3144,-2.3321,-2.4164;-1.2822,1.832,1.3922;3.6961,1.778,-1.2018;.701,5.014,-.2734;-.0709,4.233,-1.6737;1.2095,5.4568,-1.9325;4.2673,-2.2031,.8579;2.4845,-2.1656,.7373;3.3049,-1.2971,2.0605;.5672,-1.0135,1.7765; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 cyclosulfamuron CONF37 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 789 A 760 A 760 1210 789 110 110 3356.7556459782 48 48 48 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 -0.0739188977 0.000000 4.024717 0.000000 1.454610 5.201646 0.000000 1.441104 4.311933 2.543461 0.000000 3.103705 3.208218 4.413660 3.138095 0.000000 7.637014 7.001603 7.875949 8.780609 6.728066 0.000000 5.234598 7.031890 4.617157 6.612958 6.314900 4.675248 0.000000 1.690945 2.754265 2.555383 2.513752 3.363440 7.309399 5.505746 0.000000 1.710316 4.206675 2.462516 2.600850 2.307452 6.372170 4.454148 2.697071 0.000000 3.869403 4.139832 4.670023 4.608791 2.270743 4.602840 4.643846 4.079831 2.354586 0.000000 5.605514 5.277927 6.060326 6.627008 4.459183 2.306815 4.064354 5.463456 4.218794 2.296209 0.000000 3.975126 5.325267 4.010940 5.203862 4.152571 4.048813 2.304692 4.276879 2.695868 2.340565 2.382867 0.000000 5.294702 2.360412 6.320540 5.887396 3.641842 5.096354 6.557666 4.315515 4.702588 3.390757 3.670595 4.727499 0.000000 5.747136 2.879943 6.959841 6.030207 3.325206 5.887106 7.548044 5.036792 5.033201 3.556058 4.281588 5.466884 1.529604 0.000000 6.482859 2.911941 7.622399 6.847305 4.537192 6.158877 8.074150 5.423816 6.009080 4.682407 4.965065 6.228995 1.526644 1.486061 0.000000 4.155681 1.225346 5.167927 4.782178 3.280910 5.804352 6.153751 2.938664 3.977514 3.472340 4.201301 4.473728 1.486681 2.558318 2.573160 0.000000 3.733119 2.364845 4.370233 4.739057 3.874508 5.356875 4.949867 2.477234 3.647474 3.534256 3.925592 3.671356 2.567687 3.861126 3.873597 1.495227 0.000000 2.676638 2.905478 3.103532 3.815430 3.933051 6.237297 4.641995 1.422162 3.085464 3.888682 4.674178 3.634219 3.822445 4.906058 5.096444 2.537218 1.416300 0.000000 4.877386 3.570854 5.248095 6.021027 5.005567 4.494851 4.590833 3.738932 4.593937 4.097258 3.651580 3.736805 2.998708 4.480314 4.270438 2.512332 1.402309 2.422536 0.000000 3.242947 4.273759 3.004473 4.551837 5.092035 6.356581 3.935761 2.427818 3.705259 4.691238 5.106984 3.683224 4.969611 6.163515 6.299234 3.810854 2.432392 1.398121 2.776323 0.000000 5.205861 4.753058 5.187933 6.506923 5.951819 4.662393 3.878580 4.226491 5.024631 4.858622 4.189158 3.781532 4.369779 5.827579 5.653489 3.798143 2.435560 2.805492 1.388617 2.414009 0.000000 4.514891 5.029467 4.192550 5.871480 5.982596 5.644789 3.497387 3.708485 4.635964 5.116118 4.890199 3.751071 5.188727 6.548620 6.531529 4.300393 2.806092 2.422040 2.401880 1.389691 1.393393 0.000000 2.706948 3.595444 3.761261 3.239488 1.208873 5.904103 5.128109 3.139793 1.390076 1.407015 3.620777 2.967826 3.714021 3.782505 4.915567 3.316677 3.458887 3.423322 4.425617 4.373748 5.188483 5.160599 0.000000 4.370739 4.796196 4.804846 5.412081 3.562216 3.494119 3.497736 4.467638 2.923058 1.390125 1.334361 1.332761 3.771263 4.348682 5.201092 3.873008 3.469814 3.866145 3.576797 4.313175 4.051583 4.392484 2.531162 0.000000 6.370777 6.202036 6.572016 7.540424 5.681668 1.339754 3.577997 6.174634 5.090016 3.508520 1.336084 2.709124 4.589260 5.416658 5.871750 5.046055 4.471003 5.171319 3.806014 5.281632 3.956349 4.729043 4.748777 2.259209 0.000000 5.013035 6.230728 4.772798 6.340799 5.450316 3.575682 1.333670 5.157853 3.943132 3.547273 2.730763 1.338619 5.453804 6.380535 6.952455 5.261170 4.238001 4.253104 3.869964 3.925147 3.507893 3.536223 4.283495 2.272581 2.354343 0.000000 6.181781 6.683802 6.072069 7.483011 6.171572 2.336599 2.341406 6.097438 5.048650 4.068961 2.403633 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5.944576 6.753758 7.617159 7.625288 6.615124 9.012976 3.107357 2.502219 3.107823 1.836269 0.000000 5.766746 3.847161 6.248582 6.827726 5.392667 4.082928 5.251377 4.620442 5.323164 4.374682 3.567844 4.298325 2.667381 4.169655 3.755255 2.706087 2.149941 3.404443 1.082616 3.858699 2.137062 3.379934 4.912504 3.859646 3.688525 4.375703 4.118980 4.387959 6.018688 2.141852 4.830369 4.612905 3.967825 4.230283 0.000000 3.075686 4.947952 2.441178 4.329442 5.509035 7.246784 4.191696 2.617565 3.871407 5.308626 5.936066 4.196414 5.909181 7.002931 7.218407 4.671363 3.404643 2.137316 3.857355 1.081100 3.398252 2.153897 4.802760 5.004481 6.111090 4.450702 5.476501 8.140017 3.655047 5.993447 6.886532 7.659932 7.994487 7.259234 4.939699 0.000000 2.261787 1.965038 3.421360 2.587236 2.974576 7.557448 6.305439 1.021686 3.076145 4.119680 5.642445 4.821321 3.876861 4.407666 4.781471 2.508417 2.603811 2.054260 3.990042 3.293727 4.748746 4.465894 3.115020 4.743619 6.496995 5.797293 6.623390 7.850357 5.957974 4.564650 3.898397 5.279012 5.804864 4.580218 4.702562 3.599256 0.000000 6.246095 5.678465 6.149269 7.568285 6.879010 4.393477 4.093548 5.309424 5.960534 5.574640 4.481371 4.351084 5.000793 6.477110 6.200422 4.658460 3.413105 3.888513 2.146880 3.397527 1.083027 2.155739 6.081748 4.602384 3.945781 3.779825 3.543924 5.331313 4.992520 4.421409 7.022412 6.857589 6.413586 6.601247 2.459782 4.297750 5.816502 0.000000 5.200745 6.091168 4.600034 6.578122 6.929527 6.114322 3.425383 4.568646 5.371441 5.974297 5.609256 4.305267 6.245842 7.610795 7.588145 5.383962 3.889767 3.399117 3.386859 2.142264 2.152670 1.083698 6.042050 5.132336 5.249591 3.827050 4.375117 7.220609 3.664825 5.944096 7.841123 8.118507 8.086128 7.815504 4.277611 2.477353 5.404224 2.488120 0.000000 4.635608 4.105219 5.572911 5.211864 2.394568 4.577930 5.485088 4.664870 3.229691 1.011306 2.376239 3.212645 2.974279 2.830323 4.068349 3.443700 3.858299 4.477746 4.376067 5.414737 5.324010 5.778631 2.014794 2.022202 3.707059 4.293184 4.556271 4.442458 5.798183 2.867375 2.994323 2.595034 4.618296 4.835367 4.424679 6.116152 4.508344 5.977829 6.691819 0.000000 7.069028 7.576014 6.818714 8.414976 7.236136 2.602550 2.615635 6.938686 6.031590 5.147579 3.380667 3.372391 6.321044 7.364179 7.674999 6.442176 5.437158 5.790912 4.538964 5.350248 3.968580 4.447135 6.150236 3.758249 2.170572 2.168106 1.078800 4.036226 4.054081 5.433258 7.949808 7.248579 7.787020 8.443504 4.668184 6.002461 7.516404 3.618799 4.503047 5.613793 0.000000 8.184851 7.196185 8.706098 9.085525 6.487530 2.091774 6.177576 7.971606 6.732373 4.520691 2.655717 4.916654 5.048380 5.296575 5.799863 6.119393 6.158716 7.156043 5.634962 7.612324 6.201965 7.182042 5.908423 3.916124 2.694888 4.928271 4.000526 1.091291 7.250619 4.109603 6.130526 4.581849 5.534565 6.863509 5.094554 8.506363 7.999237 6.141852 7.820534 4.102728 4.505997 0.000000 7.805649 6.147584 8.392388 8.741687 6.248744 2.092134 6.198470 7.236088 6.609089 4.519390 2.665378 4.946510 3.888872 4.459204 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3.814656 6.882088 4.518584 8.129204 8.164080 8.706878 0.000000 3.551239 6.224217 2.626252 4.914284 5.507199 6.214825 2.101934 4.063510 3.323685 4.556356 4.951269 2.663134 6.475241 7.396702 7.974504 5.656935 4.450132 3.584082 4.627577 2.813350 4.061501 3.114382 4.426221 3.921165 4.959197 2.719053 4.039800 7.293986 1.090046 6.255504 7.373166 7.721235 8.648808 8.335201 5.565463 2.621249 4.995987 4.704741 3.162740 5.531479 4.558538 7.466528 7.299723 8.176455 1.787221 0.000000 4.468395 7.317516 3.680152 5.646392 5.866875 6.168714 2.093231 5.364805 3.704569 4.619552 4.946071 2.683159 7.251750 7.957421 8.758810 6.694816 5.680006 5.023293 5.813568 4.494771 5.359923 4.678134 4.709904 3.944659 4.925013 2.703620 3.997362 7.250284 1.091477 6.920989 7.946464 8.061805 9.374818 9.267030 6.594380 4.374991 6.182344 5.857271 4.700556 5.592749 4.500200 7.215057 7.478145 8.120931 1.786939 1.782728 0.000000 2.293439 4.758081 2.483145 3.446577 3.156543 5.774983 3.440055 3.127176 1.028345 2.418831 3.786768 1.841308 4.951565 5.480255 6.376694 4.300321 3.664214 3.107411 4.334229 3.387656 4.533859 4.104182 2.035735 2.463722 4.448780 3.004489 4.206842 6.447582 2.968031 4.917173 5.304840 5.735083 7.143769 6.791546 5.098172 3.576320 3.706050 5.383054 4.729890 3.415387 5.143200 6.367956 6.311709 7.485569 3.993609 2.466377 2.766914 0.000000 C17H19N5O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48nSO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:3.1071,-.5473,-.522;1.5722,2.8162,1.0683;3.188,-1.9631,-.1983;4.1989,.1837,-1.1141;1.6273,1.7689,-1.9637;-4.5232,-.362,-.2614;-1.1354,-3.5768,-.0481;2.6671,.2963,.8759;1.7214,-.4941,-1.5231;-.3257,.6135,-1.8786;-2.4279,.1331,-1.0897;-.7162,-1.5224,-1.0049;-.7283,2.9404,.5546;-.5019,3.9248,-.5941;-.818,4.4506,.7595;.4838,2.2533,1.0731;.3583,.8524,1.5806;1.4468,-.0515,1.5181;-.8337,.4243,2.1826;1.3131,-1.3321,2.063;-.9633,-.8542,2.7089;.1169,-1.7321,2.6465;1.0761,.7056,-1.7998;-1.1874,-.3111,-1.2999;-3.2609,-.7358,-.5098;-1.5636,-2.3638,-.4001;-2.8833,-2.0209,-.1251;-4.935,.9543,-.6677;.2155,-3.9556,-.3901;-1.6506,2.3774,.5273;.5179,3.9903,-.9506;-1.274,3.9571,-1.3545;-1.8032,4.8574,.952;-.0055,4.89,1.3249;-1.6663,1.1124,2.2556;2.1579,-2.005,2.0145;2.7806,1.3023,.7382;-1.8952,-1.1606,3.1677;.0319,-2.7306,3.0591;-.7519,1.5136,-2.055;-3.5679,-2.7034,.3539;-4.8201,1.082,-1.7454;-4.3527,1.7203,-.1514;-5.9835,1.0207,-.3853;.3233,-4.9707,-.0148;.9437,-3.2975,.0842;.3556,-3.9374,-1.4724;1.0813,-1.2719,-1.3162; 0.2126968 0.1728677 0.1308272 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= 760 RedAO= T EigKep= 1.25D-06 NBF= 760 NBsUse= 757 1.00D-06 EigRej= 9.80D-07 NBFU= 757 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= 779 779 779 779 779 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1782.96221161790 -1782.96221161787 0.000000000032 -1782.96221162 2 1.777110383367e+03 -1.089285388696e+04 3.976099564898e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414317737 LenY= 1413694427 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8629 320.96 0.0077 0.000 107 111 0.14807 108 111 0.53434 109 111 -0.30256 110 111 0.28340 -1782.82025394 2 Singlet-A 4.1651 297.68 0.0231 0.000 108 111 -0.28043 110 111 0.62897 3 Singlet-A 4.2399 292.42 0.0170 0.000 108 111 0.30974 109 111 0.62135 4 Singlet-A 4.8519 255.54 0.0442 0.000 107 111 0.44811 109 112 -0.27982 109 113 -0.15279 110 112 0.31678 110 113 0.24299 5 Singlet-A 4.9645 249.74 0.0318 0.000 107 111 0.31522 109 112 0.42697 109 113 -0.15517 110 112 -0.34813 110 113 0.19333 110 114 -0.10239 6 Singlet-A 5.0871 243.72 0.0491 0.000 109 112 0.39602 109 113 0.25552 110 112 0.46628 110 114 -0.14154 7 Singlet-A 5.1602 240.27 0.0012 0.000 106 111 0.65163 107 111 0.10032 109 113 -0.13910 110 113 -0.18164 8 Singlet-A 5.1796 239.37 0.0044 0.000 105 111 -0.20814 106 111 0.23083 107 111 -0.16051 109 113 0.33169 110 113 0.50135 9 Singlet-A 5.2193 237.55 0.0180 0.000 105 111 0.58168 107 111 0.16622 109 113 0.21539 110 113 0.12470 110 114 0.13125 10 Singlet-A 5.2526 236.04 0.0929 0.000 104 112 0.20874 105 111 -0.17601 109 112 0.19302 109 114 0.32180 110 114 0.46759 PT70271.500S Sun Sep 8 00:16:04 2024 -89.10086 -19.19284 -19.19124 -19.13696 -19.13638 -19.12834 -19.12049 -14.38148 -14.36709 -14.36425 -14.34367 -14.33985 -10.33757 -10.32132 -10.30932 -10.30776 -10.28337 -10.25226 -10.24837 -10.24003 -10.21563 -10.21004 -10.20616 -10.20531 -10.20189 -10.20003 -10.19861 -10.19791 -10.19554 -8.15961 -6.12275 -6.12168 -6.12150 -1.15377 -1.11991 -1.11458 -1.09136 -1.06542 -1.03797 -1.03554 -0.96689 -0.95779 -0.93461 -0.91882 -0.88551 -0.87924 -0.82246 -0.79608 -0.77440 -0.76529 -0.72810 -0.71616 -0.70061 -0.68716 -0.65849 -0.64883 -0.63836 -0.62262 -0.61304 -0.59482 -0.59153 -0.57487 -0.57321 -0.55138 -0.54539 -0.53566 -0.53451 -0.52301 -0.51888 -0.51048 -0.50474 -0.49986 -0.49807 -0.49196 -0.48853 -0.47618 -0.46761 -0.46416 -0.46051 -0.45594 -0.45171 -0.44618 -0.44207 -0.43226 -0.41721 -0.40543 -0.39766 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0.25645 0.26117 0.26597 0.26761 0.27083 0.27168 0.27244 0.27559 0.27675 0.28001 0.28167 0.28391 0.28472 0.28965 0.29336 0.29405 0.29488 0.30027 0.30149 0.30690 0.30815 0.31273 0.31343 0.31691 0.31942 0.32133 0.32222 0.32696 0.33111 0.33569 0.33577 0.34071 0.34426 0.34656 0.34866 0.35024 0.35096 0.35696 0.35818 0.36174 0.36753 0.36958 0.37288 0.37712 0.37841 0.38131 0.39009 0.39383 0.39663 0.39690 0.40074 0.40713 0.41038 0.41558 0.41832 0.42105 0.42633 0.42945 0.43498 0.44010 0.44705 0.45008 0.45543 0.45686 0.46111 0.46502 0.47112 0.47469 0.47797 0.48123 0.48887 0.49632 0.50273 0.51552 0.51692 0.52277 0.52648 0.53138 0.53904 0.54604 0.55309 0.56074 0.56717 0.56787 0.57298 0.57797 0.58589 0.59455 0.59673 0.60947 0.61524 0.61992 0.62638 0.63502 0.63911 0.64108 0.64465 0.64770 0.65568 0.65636 0.66380 0.66652 0.67506 0.67743 0.68024 0.68151 0.68428 0.68872 0.69770 0.69804 0.70250 0.70816 0.71221 0.71481 0.71709 0.72140 0.72895 0.73323 0.73700 0.73855 0.74315 0.74567 0.75051 0.76002 0.76166 0.76586 0.77851 0.78362 0.78823 0.79180 0.79321 0.80158 0.80646 0.81227 0.82081 0.82530 0.83518 0.84225 0.84344 0.85348 0.85558 0.86971 0.87598 0.88326 0.89056 0.89792 0.90163 0.90718 0.91263 0.91723 0.91959 0.92893 0.93613 0.94013 0.95039 0.95166 0.95843 0.96355 0.97688 0.98088 0.98366 0.98966 1.00263 1.00735 1.01464 1.02671 1.03177 1.03590 1.03886 1.04405 1.04673 1.05495 1.06663 1.06999 1.07556 1.08544 1.08695 1.09815 1.10496 1.11185 1.11823 1.12504 1.13121 1.14033 1.14344 1.14666 1.15296 1.15922 1.16689 1.17465 1.17991 1.18463 1.18688 1.19989 1.20387 1.20740 1.21747 1.22646 1.23084 1.23450 1.24521 1.25135 1.25606 1.26052 1.27180 1.27855 1.27926 1.28713 1.29089 1.29612 1.29961 1.31352 1.32690 1.33603 1.34558 1.35046 1.35624 1.36355 1.37043 1.37549 1.37660 1.39551 1.41358 1.41511 1.42409 1.44297 1.44910 1.45695 1.46208 1.46967 1.48454 1.49584 1.49902 1.50585 1.51140 1.52038 1.52735 1.53106 1.54108 1.54325 1.55559 1.56316 1.56610 1.57287 1.58059 1.58961 1.59394 1.60473 1.61678 1.62169 1.62765 1.63073 1.64134 1.64577 1.65266 1.66019 1.66674 1.66992 1.67981 1.68452 1.69042 1.69544 1.69867 1.70875 1.71106 1.71431 1.71988 1.73278 1.74667 1.75137 1.75818 1.76137 1.77096 1.77656 1.77917 1.79014 1.79776 1.80096 1.80897 1.82339 1.82451 1.83082 1.84065 1.85155 1.85549 1.85767 1.88159 1.88923 1.90017 1.90550 1.91002 1.91418 1.91939 1.92589 1.92924 1.93266 1.93513 1.95018 1.95594 1.96642 1.98223 1.98816 1.99253 1.99449 2.00334 2.00582 2.01402 2.02294 2.03517 2.04123 2.05430 2.06208 2.08086 2.08660 2.09412 2.09698 2.10057 2.11627 2.12235 2.13094 2.13617 2.14423 2.15767 2.18076 2.19150 2.20698 2.22568 2.23682 2.25184 2.25543 2.26289 2.27374 2.29794 2.31819 2.32568 2.33462 2.35101 2.36075 2.36855 2.38107 2.40520 2.41714 2.42559 2.43477 2.44317 2.45161 2.46435 2.46665 2.47750 2.49289 2.50159 2.50854 2.51644 2.52156 2.52587 2.53053 2.53767 2.55385 2.56964 2.57733 2.57954 2.59218 2.60662 2.62358 2.63886 2.65389 2.66080 2.66785 2.67776 2.68937 2.69362 2.70175 2.70815 2.72970 2.74260 2.75273 2.76052 2.76752 2.77807 2.78061 2.79172 2.79787 2.80286 2.80912 2.81427 2.82158 2.82598 2.82837 2.83204 2.84040 2.84306 2.85092 2.85488 2.86622 2.86703 2.87300 2.87824 2.88572 2.88963 2.89329 2.90418 2.91909 2.92930 2.93556 2.94041 2.95169 2.95876 2.96722 2.97597 2.98190 2.99037 3.00588 3.01461 3.02152 3.03066 3.03794 3.04704 3.04799 3.06034 3.06635 3.06950 3.08793 3.09288 3.09991 3.12041 3.12244 3.13771 3.14362 3.15259 3.17274 3.19962 3.21243 3.21718 3.23577 3.23927 3.27995 3.30331 3.34234 3.34316 3.36637 3.38576 3.38668 3.39990 3.42020 3.42700 3.43849 3.46941 3.49760 3.51002 3.52820 3.54202 3.54377 3.55042 3.57317 3.58388 3.61561 3.62075 3.63620 3.66523 3.68145 3.75169 3.75733 3.77525 3.78611 3.80797 3.81979 3.85972 3.88628 3.89452 3.95596 3.97134 4.00005 4.02013 4.02571 4.03312 4.05177 4.07084 4.07301 4.08319 4.09140 4.14655 4.17298 4.18694 4.28079 4.32310 4.33263 4.38186 4.41910 4.43899 4.51207 4.60165 4.67749 4.74828 4.82641 4.88468 4.97088 5.02748 5.05203 5.05692 5.06229 5.07084 5.12982 5.13696 5.16399 5.16825 5.19483 5.26702 5.28424 5.30787 5.34478 5.37283 5.41436 5.76507 5.79103 5.83023 5.86051 8.19801 17.34701 17.42988 17.56414 23.64307 23.74220 23.83509 23.86193 23.88172 23.89483 23.89970 23.91702 23.91922 23.93011 23.96564 23.99815 24.03522 24.06389 24.08037 24.08890 24.17357 35.54465 35.57545 35.60195 35.68644 35.71693 49.87624 49.92825 49.94121 49.97041 50.03411 50.04148 189.31062 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O O O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.522458 -0.228883 -0.207083 0.024129 -0.184817 -0.119398 -0.090187 -0.414807 -0.271274 0.008072 -0.123527 -0.183866 -0.174001 -0.450605 -0.272065 0.046359 0.289786 0.201524 -0.491276 -0.515295 -0.024312 -0.413751 -0.156060 0.112335 0.192994 0.538738 -0.760362 -0.208078 -0.269345 0.182171 0.231595 0.162787 0.155248 0.184822 0.133796 0.175792 0.354145 0.124442 0.142613 0.271463 0.142858 0.165231 0.155102 0.166581 0.164853 0.200057 0.170004 0.339041 -0.00000 -9.1504 -1.0648 1.9471 9.4156 -191.2492 -168.9371 -177.1903 -14.2413 6.8750 -1.1625 -12.1237 10.1884 1.9353 -14.2413 6.8750 -1.1625 -145.0417 -34.8677 -16.8915 -29.3947 31.1313 15.7782 -20.6701 -19.6478 2.7309 8.1046 -5626.6093 -4319.4545 -2097.4433 -125.5033 137.8699 -115.8194 9.0312 -14.8637 -27.5450 -1703.9355 -1290.3443 -1061.3617 -17.4027 -3.4483 -31.2007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum cyclosulfamuron CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1782.9622116 RMSD=5.425e-10 PG=C01 [X(C17H19N5O6S1)] 0 -0.8908124294 -2.7796397324 1.6546568603 0 -3.3915409887 -0.8760616488 -0.8595224377 0 0.3810295852 -3.4830850279 1.5957292358 0 -1.9888839543 -3.2159597391 2.4796690532 0 -2.4450358772 -0.1327547755 2.1144119836 0 1.9132226949 3.6701255274 -1.3222377616 0 3.5524717361 -0.448720904 0.1629944002 0 -1.4977270357 -2.6401265832 0.0825607487 0 -0.3983009283 -1.1976189413 2.0787131324 0 -0.6197553463 1.0777285584 1.5149497946 0 0.641351652 2.3870810181 0.112174345 0 1.4983816803 0.3035982029 0.8884832007 0 -2.6083793989 1.3211662889 -1.2206208443 0 -3.6017727042 1.9256683939 -0.2269233911 0 -3.9643322009 1.8625114886 -1.6666934721 0 -2.4488286829 -0.1559340643 -1.1664138356 0 -1.1104654519 -0.7493175108 -1.4703590826 0 -0.702430162 -1.9758175379 -0.8914720194 0 -0.2522221121 -0.1225630723 -2.3852734801 0 0.5283148091 -2.5333461644 -1.2508760023 0 0.9749631204 -0.675681728 -2.726351444 0 1.3623536484 -1.8857538812 -2.1543391975 0 -1.2511230804 -0.1105486105 1.9261230643 0 0.5670068316 1.253895864 0.8128044002 0 1.7655827488 2.5585010749 -0.5891390119 0 2.6028749479 0.4876955247 0.1549280166 0 2.8013097187 1.6266763465 -0.6184540612 0 0.8621186712 4.6506277415 -1.2897205781 0 3.3749583631 -1.6013342628 1.0146388882 0 -1.7303123902 1.9124853773 -1.4388336955 0 -4.0592432192 1.2200651281 0.454351539 0 -3.3295796147 2.8861947496 0.1959460143 0 -3.9550801173 2.7720533602 -2.2548204322 0 -4.6864157524 1.1127190094 -1.9656137241 0 -0.5612685596 0.8047024752 -2.8508125936 0 0.8186236172 -3.474881302 -0.8058943476 0 -2.4681989677 -2.3211811541 0.0998751265 0 1.6199278182 -0.1708473185 -3.4349484676 0 2.3144487931 -2.3320979566 -2.4164314054 0 -1.2821806421 1.8319532565 1.3921615314 0 3.6961055227 1.7780158703 -1.2017608779 0 0.7010013283 5.0139829028 -0.2733884507 0 -0.0708659625 4.2330485485 -1.6737121019 0 1.2094658488 5.4567769488 -1.9324708848 0 4.2672641208 -2.2030687955 0.8579337594 0 2.4845096264 -2.1656101019 0.7373419416 0 3.3048879071 -1.2970968237 2.0605129602 0 0.5672368692 -1.0135378079 1.7764799206 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C17H19N5O6S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48nSO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:-.8908,-2.7796,1.6547;-3.3915,-.8761,-.8595;.381,-3.4831,1.5957;-1.9889,-3.216,2.4797;-2.445,-.1328,2.1144;1.9132,3.6701,-1.3222;3.5525,-.4487,.163;-1.4977,-2.6401,.0826;-.3983,-1.1976,2.0787;-.6198,1.0777,1.515;.6414,2.3871,.1122;1.4984,.3036,.8885;-2.6084,1.3212,-1.2206;-3.6018,1.9257,-.2269;-3.9643,1.8625,-1.6667;-2.4488,-.1559,-1.1664;-1.1105,-.7493,-1.4704;-.7024,-1.9758,-.8915;-.2522,-.1226,-2.3853;.5283,-2.5333,-1.2509;.975,-.6757,-2.7264;1.3624,-1.8858,-2.1543;-1.2511,-.1105,1.9261;.567,1.2539,.8128;1.7656,2.5585,-.5891;2.6029,.4877,.1549;2.8013,1.6267,-.6185;.8621,4.6506,-1.2897;3.375,-1.6013,1.0146;-1.7303,1.9125,-1.4388;-4.0592,1.2201,.4544;-3.3296,2.8862,.1959;-3.9551,2.7721,-2.2548;-4.6864,1.1127,-1.9656;-.5613,.8047,-2.8508;.8186,-3.4749,-.8059;-2.4682,-2.3212,.0999;1.6199,-.1708,-3.4349;2.3144,-2.3321,-2.4164;-1.2822,1.832,1.3922;3.6961,1.778,-1.2018;.701,5.014,-.2734;-.0709,4.233,-1.6737;1.2095,5.4568,-1.9325;4.2673,-2.2031,.8579;2.4845,-2.1656,.7373;3.3049,-1.2971,2.0605;.5672,-1.0135,1.7765; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point cyclosulfamuron CONF37 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 32 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1484 A 1310 A 1310 1905 1484 110 110 3356.7556459782 48 48 48 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 -0.0739188977 0.000000 4.024717 0.000000 1.454610 5.201646 0.000000 1.441104 4.311933 2.543461 0.000000 3.103705 3.208218 4.413660 3.138095 0.000000 7.637014 7.001603 7.875949 8.780609 6.728066 0.000000 5.234598 7.031890 4.617157 6.612958 6.314900 4.675248 0.000000 1.690945 2.754265 2.555383 2.513752 3.363440 7.309399 5.505746 0.000000 1.710316 4.206675 2.462516 2.600850 2.307452 6.372170 4.454148 2.697071 0.000000 3.869403 4.139832 4.670023 4.608791 2.270743 4.602840 4.643846 4.079831 2.354586 0.000000 5.605514 5.277927 6.060326 6.627008 4.459183 2.306815 4.064354 5.463456 4.218794 2.296209 0.000000 3.975126 5.325267 4.010940 5.203862 4.152571 4.048813 2.304692 4.276879 2.695868 2.340565 2.382867 0.000000 5.294702 2.360412 6.320540 5.887396 3.641842 5.096354 6.557666 4.315515 4.702588 3.390757 3.670595 4.727499 0.000000 5.747136 2.879943 6.959841 6.030207 3.325206 5.887106 7.548044 5.036792 5.033201 3.556058 4.281588 5.466884 1.529604 0.000000 6.482859 2.911941 7.622399 6.847305 4.537192 6.158877 8.074150 5.423816 6.009080 4.682407 4.965065 6.228995 1.526644 1.486061 0.000000 4.155681 1.225346 5.167927 4.782178 3.280910 5.804352 6.153751 2.938664 3.977514 3.472340 4.201301 4.473728 1.486681 2.558318 2.573160 0.000000 3.733119 2.364845 4.370233 4.739057 3.874508 5.356875 4.949867 2.477234 3.647474 3.534256 3.925592 3.671356 2.567687 3.861126 3.873597 1.495227 0.000000 2.676638 2.905478 3.103532 3.815430 3.933051 6.237297 4.641995 1.422162 3.085464 3.888682 4.674178 3.634219 3.822445 4.906058 5.096444 2.537218 1.416300 0.000000 4.877386 3.570854 5.248095 6.021027 5.005567 4.494851 4.590833 3.738932 4.593937 4.097258 3.651580 3.736805 2.998708 4.480314 4.270438 2.512332 1.402309 2.422536 0.000000 3.242947 4.273759 3.004473 4.551837 5.092035 6.356581 3.935761 2.427818 3.705259 4.691238 5.106984 3.683224 4.969611 6.163515 6.299234 3.810854 2.432392 1.398121 2.776323 0.000000 5.205861 4.753058 5.187933 6.506923 5.951819 4.662393 3.878580 4.226491 5.024631 4.858622 4.189158 3.781532 4.369779 5.827579 5.653489 3.798143 2.435560 2.805492 1.388617 2.414009 0.000000 4.514891 5.029467 4.192550 5.871480 5.982596 5.644789 3.497387 3.708485 4.635964 5.116118 4.890199 3.751071 5.188727 6.548620 6.531529 4.300393 2.806092 2.422040 2.401880 1.389691 1.393393 0.000000 2.706948 3.595444 3.761261 3.239488 1.208873 5.904103 5.128109 3.139793 1.390076 1.407015 3.620777 2.967826 3.714021 3.782505 4.915567 3.316677 3.458887 3.423322 4.425617 4.373748 5.188483 5.160599 0.000000 4.370739 4.796196 4.804846 5.412081 3.562216 3.494119 3.497736 4.467638 2.923058 1.390125 1.334361 1.332761 3.771263 4.348682 5.201092 3.873008 3.469814 3.866145 3.576797 4.313175 4.051583 4.392484 2.531162 0.000000 6.370777 6.202036 6.572016 7.540424 5.681668 1.339754 3.577997 6.174634 5.090016 3.508520 1.336084 2.709124 4.589260 5.416658 5.871750 5.046055 4.471003 5.171319 3.806014 5.281632 3.956349 4.729043 4.748777 2.259209 0.000000 5.013035 6.230728 4.772798 6.340799 5.450316 3.575682 1.333670 5.157853 3.943132 3.547273 2.730763 1.338619 5.453804 6.380535 6.952455 5.261170 4.238001 4.253104 3.869964 3.925147 3.507893 3.536223 4.283495 2.272581 2.354343 0.000000 6.181781 6.683802 6.072069 7.483011 6.171572 2.336599 2.341406 6.097438 5.048650 4.068961 2.403633 2.391447 5.451667 6.422006 6.850426 5.571527 4.655435 5.032762 3.937708 4.782494 3.616577 4.094717 5.090681 2.679473 1.393516 1.390961 0.000000 8.182359 6.987345 8.643758 9.177130 6.738408 1.437797 5.945733 7.785058 6.865639 4.777838 2.671646 4.903679 4.809828 5.336784 5.586621 5.837860 5.751793 6.820278 5.022484 7.191830 5.517809 6.612268 6.121784 4.005682 2.384126 4.737853 3.654496 0.000000 4.471558 7.058613 3.583610 5.790003 6.102340 5.948609 1.444066 5.068621 3.941158 4.835848 4.918791 2.676980 7.024082 7.915554 8.547102 6.384565 5.198093 4.516480 5.186772 3.755607 4.540024 3.764823 4.945086 4.009697 4.739876 2.387313 3.662802 7.121198 0.000000 5.682471 3.297162 6.540529 6.459293 4.161657 4.047004 6.004078 4.805727 4.880588 3.264199 2.873266 4.292946 1.080869 2.229633 2.246166 2.206544 2.733203 4.058946 2.687363 4.990205 3.959145 4.950066 3.955404 3.283487 3.655215 4.831834 4.614142 3.773640 6.665602 0.000000 5.241882 2.562389 6.567982 5.297793 2.681714 6.695477 7.797945 4.647652 4.678274 3.602111 4.855369 5.649387 2.218279 1.082262 2.218237 2.667150 4.034634 4.826293 4.935538 6.167786 6.249317 6.770900 3.438340 4.640239 6.067032 6.708937 6.955820 6.247427 7.971297 3.080181 0.000000 6.338541 3.907995 7.503049 6.652003 3.684696 5.514200 7.647573 5.823124 5.367936 3.514750 4.003052 5.518933 2.230719 1.084213 2.218167 3.447651 4.573619 5.632367 5.018510 6.807941 6.305226 7.092924 4.036578 4.269461 5.165697 6.399101 6.311691 4.784429 8.109193 2.485613 1.837164 0.000000 7.449500 3.946286 8.529674 7.882742 5.459701 6.009428 8.519539 6.386989 6.869388 5.310960 5.184405 6.761204 2.233438 2.225659 1.083165 3.467929 4.594264 5.914451 4.701806 7.018262 6.034447 7.069679 5.753353 5.671366 5.962054 7.350643 7.045452 5.259835 9.140314 2.520770 3.123961 2.531903 0.000000 6.531724 2.618279 7.712560 6.765699 4.818879 7.107003 8.651493 5.333536 6.331048 5.352875 5.858866 6.859465 2.217363 2.204627 1.083027 2.693510 4.062004 5.154123 4.622133 6.402972 5.985675 6.753819 5.333220 5.944576 6.753758 7.617159 7.625288 6.615124 9.012976 3.107357 2.502219 3.107823 1.836269 0.000000 5.766746 3.847161 6.248582 6.827726 5.392667 4.082928 5.251377 4.620442 5.323164 4.374682 3.567844 4.298325 2.667381 4.169655 3.755255 2.706087 2.149941 3.404443 1.082616 3.858699 2.137062 3.379934 4.912504 3.859646 3.688525 4.375703 4.118980 4.387959 6.018688 2.141852 4.830369 4.612905 3.967825 4.230283 0.000000 3.075686 4.947952 2.441178 4.329442 5.509035 7.246784 4.191696 2.617565 3.871407 5.308626 5.936066 4.196414 5.909181 7.002931 7.218407 4.671363 3.404643 2.137316 3.857355 1.081100 3.398252 2.153897 4.802760 5.004481 6.111090 4.450702 5.476501 8.140017 3.655047 5.993447 6.886532 7.659932 7.994487 7.259234 4.939699 0.000000 2.261787 1.965038 3.421360 2.587236 2.974576 7.557448 6.305439 1.021686 3.076145 4.119680 5.642445 4.821321 3.876861 4.407666 4.781471 2.508417 2.603811 2.054260 3.990042 3.293727 4.748746 4.465894 3.115020 4.743619 6.496995 5.797293 6.623390 7.850357 5.957974 4.564650 3.898397 5.279012 5.804864 4.580218 4.702562 3.599256 0.000000 6.246095 5.678465 6.149269 7.568285 6.879010 4.393477 4.093548 5.309424 5.960534 5.574640 4.481371 4.351084 5.000793 6.477110 6.200422 4.658460 3.413105 3.888513 2.146880 3.397527 1.083027 2.155739 6.081748 4.602384 3.945781 3.779825 3.543924 5.331313 4.992520 4.421409 7.022412 6.857589 6.413586 6.601247 2.459782 4.297750 5.816502 0.000000 5.200745 6.091168 4.600034 6.578122 6.929527 6.114322 3.425383 4.568646 5.371441 5.974297 5.609256 4.305267 6.245842 7.610795 7.588145 5.383962 3.889767 3.399117 3.386859 2.142264 2.152670 1.083698 6.042050 5.132336 5.249591 3.827050 4.375117 7.220609 3.664825 5.944096 7.841123 8.118507 8.086128 7.815504 4.277611 2.477353 5.404224 2.488120 0.000000 4.635608 4.105219 5.572911 5.211864 2.394568 4.577930 5.485088 4.664870 3.229691 1.011306 2.376239 3.212645 2.974279 2.830323 4.068349 3.443700 3.858299 4.477746 4.376067 5.414737 5.324010 5.778631 2.014794 2.022202 3.707059 4.293184 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1.841308 4.951565 5.480255 6.376694 4.300321 3.664214 3.107411 4.334229 3.387656 4.533859 4.104182 2.035735 2.463722 4.448780 3.004489 4.206842 6.447582 2.968031 4.917173 5.304840 5.735083 7.143769 6.791546 5.098172 3.576320 3.706050 5.383054 4.729890 3.415387 5.143200 6.367956 6.311709 7.485569 3.993609 2.466377 2.766914 0.000000 C17H19N5O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 402.27679999999975 AuxInfo=1/0/N:28,29,21,22,19,20,14,15,27,13,17,18,25,26,16,24,23,11,12,10,8,9,2,5,3,4,6,7,1/E:(1,2)(7,8)(13,14)(18,19)(25,26)(27,28)/CRV:3.3,4.3,5.3,6.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,23.1,24.1,25.1,26.1/rA:48nSO1O1O1O1OONNNN2N2CCCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;;s1;s1;;;;;s13;s13s14;s2s13;s16;s8s17;s17;s18;s19;s20s21;s5s9s10;s10s11s12;s6s11;s7s12;s25s26;s6;s7;s13;s14;s14;s15;s15;s19;s20;s8;s21;s22;s10;s27;s28;s28;s28;s29;s29;s29;s9;/rC:3.1071,-.5473,-.522;1.5722,2.8162,1.0683;3.188,-1.9631,-.1983;4.1989,.1837,-1.1141;1.6273,1.7689,-1.9637;-4.5232,-.362,-.2614;-1.1354,-3.5768,-.0481;2.6671,.2963,.8759;1.7214,-.4941,-1.5231;-.3257,.6135,-1.8786;-2.4279,.1331,-1.0897;-.7162,-1.5224,-1.0049;-.7283,2.9404,.5546;-.5019,3.9248,-.5941;-.818,4.4506,.7595;.4838,2.2533,1.0731;.3583,.8524,1.5806;1.4468,-.0515,1.5181;-.8337,.4243,2.1826;1.3131,-1.3321,2.063;-.9633,-.8542,2.7089;.1169,-1.7321,2.6465;1.0761,.7056,-1.7998;-1.1874,-.3111,-1.2999;-3.2609,-.7358,-.5098;-1.5636,-2.3638,-.4001;-2.8833,-2.0209,-.1251;-4.935,.9543,-.6677;.2155,-3.9556,-.3901;-1.6506,2.3774,.5273;.5179,3.9903,-.9506;-1.274,3.9571,-1.3545;-1.8032,4.8574,.952;-.0055,4.89,1.3249;-1.6663,1.1124,2.2556;2.1579,-2.005,2.0145;2.7806,1.3023,.7382;-1.8952,-1.1606,3.1677;.0319,-2.7306,3.0591;-.7519,1.5136,-2.055;-3.5679,-2.7034,.3539;-4.8201,1.082,-1.7454;-4.3527,1.7203,-.1514;-5.9835,1.0207,-.3853;.3233,-4.9707,-.0148;.9437,-3.2975,.0842;.3556,-3.9374,-1.4724;1.0813,-1.2719,-1.3162; 0.2126968 0.1728677 0.1308272 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= 1310 RedAO= T EigKep= 1.24D-06 NBF= 1310 NBsUse= 1305 1.00D-06 EigRej= 8.25D-07 NBFU= 1305 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= 1441 1441 1441 1441 1441 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1782.96779339511 -1783.11474477234 -0.146951377230 -1783.10949805337 0.005246718969 -1783.11797345214 -0.008475398774 -1783.11817520103 -0.000201748886 -1783.11820725009 -0.000032049058 -1783.11821317754 -0.000005927459 -1783.11821367320 -0.000000495653 -1783.11821371418 -0.000000040978 -1783.11821372242 -0.000000008248 -1783.11821372285 -0.000000000423 -1783.11821372271 0.000000000135 -1783.11821372308 -0.000000000367 -1783.11821372 13 1.776515058022e+03 -1.089350039536e+04 3.977185396537e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411147881 LenY= 1408944141 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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4.49714 4.50594 4.51228 4.52067 4.52281 4.52971 4.53830 4.54423 4.55198 4.55683 4.56273 4.57270 4.58021 4.59769 4.60313 4.60930 4.61251 4.62555 4.63290 4.64264 4.65361 4.65828 4.66761 4.69461 4.70766 4.71351 4.71762 4.74403 4.75181 4.75672 4.76618 4.77352 4.78905 4.79021 4.80023 4.81449 4.83417 4.84001 4.84737 4.87289 4.88227 4.90158 4.91122 4.93781 4.95494 4.96052 4.98870 5.00695 5.02307 5.03252 5.04727 5.05074 5.07054 5.07481 5.08290 5.09526 5.10352 5.11257 5.11391 5.12511 5.14553 5.15906 5.17357 5.19505 5.20324 5.20860 5.22970 5.23884 5.24638 5.26143 5.26589 5.27902 5.29830 5.30062 5.30254 5.31500 5.31911 5.32938 5.34288 5.38119 5.38740 5.39966 5.41085 5.43065 5.43885 5.43904 5.45362 5.46820 5.47362 5.48132 5.49000 5.50993 5.53609 5.55170 5.55735 5.57071 5.58211 5.60114 5.62215 5.65934 5.66906 5.67286 5.68139 5.68940 5.70284 5.71005 5.71687 5.73126 5.74883 5.75943 5.77492 5.77923 5.78577 5.80013 5.81068 5.82443 5.83586 5.84661 5.86989 5.88023 5.90395 5.90936 5.91957 5.93426 5.95056 5.95222 5.96917 5.98566 5.99311 5.99840 6.03364 6.09752 6.12800 6.18249 6.20017 6.21116 6.27687 6.29886 6.31091 6.33355 6.36484 6.36820 6.39395 6.50453 6.55135 6.56949 6.58190 6.63472 6.66266 6.68968 6.82450 6.85311 6.86929 6.94802 6.98245 7.12570 7.13309 7.13915 7.17397 7.17609 7.17941 7.18600 7.21070 7.22010 7.25367 7.25623 7.27123 7.30553 7.31581 7.32567 7.34251 7.34654 7.35866 7.36596 7.37261 7.38102 7.40880 7.41507 7.41916 7.42644 7.44421 7.45882 7.46904 7.47361 7.47611 7.49385 7.50386 7.51160 7.53128 7.53886 7.57227 7.58209 7.60733 7.62271 7.64967 7.66038 7.67042 7.68698 7.68955 7.71142 7.73112 7.75008 7.80265 7.85733 7.87988 7.88795 7.92769 7.93087 7.93557 7.94858 7.95590 7.95925 7.96611 7.97226 7.99475 8.01016 8.01217 8.02393 8.03116 8.05378 8.10601 8.14088 8.14866 8.15571 8.17854 8.25887 8.28050 8.28612 8.32341 8.36134 8.38015 8.42086 8.45430 8.46145 8.50849 8.54163 8.55046 8.61124 8.83932 8.93415 9.22322 9.36843 10.36518 10.38298 10.39175 10.41724 10.47054 10.48787 10.50202 10.56163 10.60445 10.64525 10.66129 10.66403 10.72174 10.72722 10.77484 10.94349 10.97857 11.01888 11.12266 11.16782 11.18828 11.30560 11.46221 11.53792 11.71188 14.34914 14.35544 14.38936 14.40758 14.41010 14.42707 14.45030 14.46032 14.46790 14.47190 14.47840 14.48381 14.48825 14.50004 14.51352 14.52430 14.54564 14.55370 14.65284 14.68716 14.71648 14.81916 14.82171 14.88486 15.00188 15.02849 15.07523 15.10329 15.10879 15.13173 17.84221 17.98413 18.26572 24.09729 24.28508 24.29418 24.40994 24.60988 24.63348 24.70805 24.92875 24.96747 25.09237 25.17369 25.23510 25.25093 25.32943 25.40045 25.58657 25.77359 35.98127 35.98327 36.13842 36.30941 36.40716 50.07359 50.21078 50.25980 50.28317 50.45559 50.50203 190.30413 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 S O O O O O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.602083 -0.806017 -0.417053 -0.418416 -0.697486 -0.628610 -0.661610 -0.920607 -0.643353 -0.630450 -1.088599 -0.804458 -0.046026 -0.625114 -0.193588 0.493623 0.427755 0.709740 -0.248388 -0.432046 -0.299403 -0.170430 1.303900 1.732129 0.741489 0.863498 -0.403148 -0.117903 -0.269265 0.206670 0.210829 0.161781 0.147864 0.165548 0.151079 0.152307 0.316986 0.133017 0.139103 0.236611 0.154623 0.168997 0.182140 0.149345 0.155104 0.274222 0.176691 0.364840 -0.00000 -8.9552 -1.1574 1.8995 9.2273 -189.4036 -167.8866 -176.1983 -13.5449 6.6190 -1.0897 -11.5741 9.9429 1.6312 -13.5449 6.6190 -1.0897 -138.5400 -36.7578 -18.2461 -27.4929 28.6933 15.0049 -18.2072 -19.3483 2.3283 7.6568 -5567.3345 -4303.3964 -2088.4259 -112.5322 128.2056 -110.3132 8.3205 -16.2199 -24.9668 -1694.1083 -1281.0494 -1060.7159 -17.0765 -4.2223 -30.0657 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON31 ALCAMI 2024-09-08T00:00:00.000 0 Single Point cyclosulfamuron CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1783.1182137 RMSD=3.213e-09 Dipole=1.7920965,2.5418685,-1.8725231 Quadrupole=-2.2679472,4.5363238,-2.2683766,-11.310679,5.9939868,3.4747558 PG=C01 [X(C17H19N5O6S1)] 0 -0.8908124294 -2.7796397324 1.6546568603 0 -3.3915409887 -0.8760616488 -0.8595224377 0 0.3810295852 -3.4830850279 1.5957292358 0 -1.9888839543 -3.2159597391 2.4796690532 0 -2.4450358772 -0.1327547755 2.1144119836 0 1.9132226949 3.6701255274 -1.3222377616 0 3.5524717361 -0.448720904 0.1629944002 0 -1.4977270357 -2.6401265832 0.0825607487 0 -0.3983009283 -1.1976189413 2.0787131324 0 -0.6197553463 1.0777285584 1.5149497946 0 0.641351652 2.3870810181 0.112174345 0 1.4983816803 0.3035982029 0.8884832007 0 -2.6083793989 1.3211662889 -1.2206208443 0 -3.6017727042 1.9256683939 -0.2269233911 0 -3.9643322009 1.8625114886 -1.6666934721 0 -2.4488286829 -0.1559340643 -1.1664138356 0 -1.1104654519 -0.7493175108 -1.4703590826 0 -0.702430162 -1.9758175379 -0.8914720194 0 -0.2522221121 -0.1225630723 -2.3852734801 0 0.5283148091 -2.5333461644 -1.2508760023 0 0.9749631204 -0.675681728 -2.726351444 0 1.3623536484 -1.8857538812 -2.1543391975 0 -1.2511230804 -0.1105486105 1.9261230643 0 0.5670068316 1.253895864 0.8128044002 0 1.7655827488 2.5585010749 -0.5891390119 0 2.6028749479 0.4876955247 0.1549280166 0 2.8013097187 1.6266763465 -0.6184540612 0 0.8621186712 4.6506277415 -1.2897205781 0 3.3749583631 -1.6013342628 1.0146388882 0 -1.7303123902 1.9124853773 -1.4388336955 0 -4.0592432192 1.2200651281 0.454351539 0 -3.3295796147 2.8861947496 0.1959460143 0 -3.9550801173 2.7720533602 -2.2548204322 0 -4.6864157524 1.1127190094 -1.9656137241 0 -0.5612685596 0.8047024752 -2.8508125936 0 0.8186236172 -3.474881302 -0.8058943476 0 -2.4681989677 -2.3211811541 0.0998751265 0 1.6199278182 -0.1708473185 -3.4349484676 0 2.3144487931 -2.3320979566 -2.4164314054 0 -1.2821806421 1.8319532565 1.3921615314 0 3.6961055227 1.7780158703 -1.2017608779 0 0.7010013283 5.0139829028 -0.2733884507 0 -0.0708659625 4.2330485485 -1.6737121019 0 1.2094658488 5.4567769488 -1.9324708848 0 4.2672641208 -2.2030687955 0.8579337594 0 2.4845096264 -2.1656101019 0.7373419416 0 3.3048879071 -1.2970968237 2.0605129602 0 0.5672368692 -1.0135378079 1.7764799206