Gaussian 16 GINC-BELVIS28 APULGAR Optimization orthosulfamuron CONF435 gas EM64L-G16RevC.01 25-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 111 111 766 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C16H20N6O6S)] C1[X(C16H20N6O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.27279999999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;8;9;10;11;12;13;2;3;4;5;6;7;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1084,1.0528,2.1938;3.0505,2.1469,2.3164;1.6686,.2677,3.3453;3.7301,.2936,-1.508;1.345,2.5001,-.4307;-3.9161,-1.2734,-1.8381;-2.4312,-1.5068,2.5933;2.7284,.0272,1.0213;2.0423,.5927,-2.997;.609,1.5934,1.5655;-.8108,1.7607,-.2896;-2.3806,.2717,-1.0691;-1.6642,.1765,1.2095;1.8785,-.9077,.375;1.7367,-.895,-1.0335;2.5654,.0566,-1.851;1.1648,-1.8411,1.1371;.9134,-1.8582,-1.6333;.3098,-2.7502,.5201;.1873,-2.769,-.8699;2.9259,1.47,-3.7633;.6234,.8235,-3.2382;.4713,1.9902,.2477;-1.6594,.6876,-.0238;-3.1645,-.7902,-.8398;-2.429,-.9096,1.3988;-3.2283,-1.4463,.3912;-3.8326,-.6191,-3.113;-1.642,-.9213,3.6483;3.3633,.5125,.3813;1.3011,-1.8462,2.2111;.8507,-1.8911,-2.7161;-.2486,-3.4543,1.1288;-.457,-3.4945,-1.3558;-.1848,1.0551,1.9364;2.5745,1.5069,-4.7982;3.9436,1.0851,-3.7313;2.9229,2.4834,-3.3427;.4142,1.8988,-3.1633;.3473,.4901,-4.2453;.0008,.3002,-2.517;-3.851,-2.3144,.551;-4.131,.4299,-3.0374;-4.5209,-1.1645,-3.7586;-2.8156,-.6693,-3.5125;-1.8024,-1.5678,4.5106;-1.9849,.0931,3.8704;-.5817,-.8927,3.389;-.8778,2.0926,-1.2423; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3313732/Gau-12642.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3313732/" oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfon #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq geom=check gues 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,71=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 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=2,14=-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 orthosulfamuron CONF435 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 49 32 16 16 16 16 16 16 14 14 14 14 14 14 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 2 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 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 21 21 21 22 22 22 25 26 27 28 28 28 29 29 29 2 3 8 10 16 23 25 28 26 29 14 30 16 21 22 23 35 23 24 49 24 25 24 26 15 17 16 18 19 31 20 32 20 33 34 36 37 38 39 40 41 27 27 42 43 44 45 46 47 48 1.449 1.4614 1.6766 1.7133 1.2371 1.2181 1.3397 1.4354 1.3354 1.4418 1.4192 1.0238 1.3691 1.462 1.4577 1.3831 1.0283 1.4089 1.3937 1.0111 1.3363 1.3397 1.335 1.3418 1.4156 1.4005 1.5036 1.4019 1.3921 1.0826 1.3927 1.0851 1.3956 1.0854 1.0851 1.0935 1.0885 1.0972 1.098 1.0962 1.0869 1.3964 1.3936 1.0802 1.0932 1.09 1.0939 1.0895 1.0935 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 25 26 1 1 14 16 16 21 1 1 23 23 23 24 24 24 8 8 15 14 14 16 4 4 9 14 14 19 15 15 20 17 17 20 18 18 19 9 9 9 36 36 37 9 9 9 39 39 40 5 5 10 11 11 12 6 6 12 7 7 13 25 25 26 6 6 6 43 43 44 7 7 7 46 46 47 1 1 1 1 1 1 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 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 3 8 10 8 10 10 28 29 14 30 30 21 22 22 23 35 35 24 49 49 25 26 15 17 17 16 18 18 9 15 15 19 31 31 20 32 32 20 33 33 19 34 34 36 37 38 37 38 38 39 40 41 40 41 41 10 11 11 12 13 13 12 27 27 13 27 27 26 42 42 43 44 45 44 45 45 46 47 48 47 48 48 122.3185 106.3 111.2095 109.4925 101.2473 105.0829 117.6966 118.1637 119.9992 112.1166 113.5094 116.2785 124.9203 113.9909 121.8074 112.2142 114.6455 127.362 111.4771 113.085 115.3736 116.2499 120.4782 119.7622 119.7567 119.4357 118.5779 121.7277 121.1191 119.3029 119.4958 120.4678 118.6054 120.9236 121.3994 118.7978 119.8019 120.2747 119.4097 120.3086 119.4304 120.0918 120.4726 108.7896 109.7241 110.592 109.8823 109.3131 108.5304 109.2178 110.4264 111.8086 108.2135 108.491 108.5957 125.4037 120.5669 114.0291 114.7763 118.2347 126.984 119.1136 117.5045 123.3729 119.2863 118.2613 122.4524 115.4829 122.294 122.2224 111.1062 105.1471 110.9493 110.4095 108.8492 110.3536 104.9283 110.7098 111.6165 110.09 110.2682 109.172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 8 8 28 28 25 25 25 29 29 26 26 26 1 1 30 30 21 21 22 22 16 16 16 22 22 22 16 16 16 21 21 21 1 1 35 35 24 24 49 49 23 23 49 49 25 25 24 24 26 26 24 24 8 8 17 17 8 8 15 15 14 14 18 18 14 14 16 16 14 14 31 31 15 15 32 32 17 17 33 33 6 6 12 12 7 7 13 13 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 25 25 25 25 26 26 26 26 8 8 8 8 8 8 10 10 10 10 10 10 25 25 28 28 28 26 26 29 29 29 14 14 14 14 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 24 24 26 26 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 27 27 27 27 27 27 27 27 14 30 14 30 14 30 23 35 23 35 23 35 12 27 43 44 45 13 27 46 47 48 15 17 15 17 4 15 4 15 36 37 38 36 37 38 39 40 41 39 40 41 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 27 11 12 7 27 16 18 16 18 19 31 19 31 4 9 4 9 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 26 42 26 42 25 42 25 42 -160.7962 -23.7575 65.2252 -157.7361 -42.8148 94.2239 70.6948 -147.7402 -157.8624 -16.2974 -43.9118 97.6533 0.2165 -178.7315 -60.0945 -179.55 61.1439 2.288 -177.7483 179.7591 61.0183 -60.8159 122.3767 -57.0006 -14.1111 166.5116 -1.1313 -177.809 -154.9942 28.3281 157.7293 37.4905 -82.2032 -45.5592 -165.7979 74.5084 105.7954 -135.3208 -14.2873 -48.5882 70.2956 -168.6709 -30.504 149.706 -171.22 8.99 144.4334 -35.7654 -1.7197 178.0815 -144.2648 34.9783 1.4426 -179.3143 177.6726 -1.4927 -179.7262 -0.8436 -175.7558 3.3839 176.9597 -3.0024 4.1269 178.388 -176.4957 -2.2347 178.922 -1.7262 -0.4599 178.8919 36.6924 -146.5691 -137.3817 39.3568 3.4354 -176.2308 177.5587 -2.1076 2.0544 -178.9014 -177.2822 1.762 -1.8934 178.9325 177.7696 -1.4046 -0.892 178.279 -179.9275 -0.7566 179.9322 0.2342 1.0328 -178.6651 -178.9608 0.7375 1.0017 -179.3001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 795 A 766 A 1218 795 3388.7721050403 49 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= 766 RedAO= T EigKep= 1.50D-06 NBF= 766 NBsUse= 764 1.00D-06 EigRej= 7.24D-07 NBFU= 764 Berny optimization. local minimum Step number 19 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00504 0.00931 0.00999 0.01154 0.01229 0.01322 0.01508 0.01661 0.01695 0.01803 0.01927 0.02065 0.02097 0.02139 0.02141 0.02154 0.02161 0.02165 0.02192 0.02196 0.02262 0.02281 0.02325 0.02327 0.02445 0.02476 0.02498 0.02535 0.02810 0.02939 0.04008 0.04670 0.05074 0.07256 0.07483 0.07638 0.07718 0.08124 0.08335 0.10095 0.10121 0.10684 0.10714 0.12347 0.12836 0.13642 0.14435 0.14915 0.15523 0.15832 0.15891 0.15982 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16040 0.16056 0.16099 0.16161 0.16301 0.16471 0.16713 0.19835 0.21957 0.22427 0.23293 0.23480 0.23845 0.24015 0.24226 0.24483 0.24554 0.24836 0.24949 0.24998 0.25010 0.25055 0.25130 0.25241 0.26284 0.27899 0.29284 0.31672 0.33582 0.33982 0.34050 0.34246 0.34360 0.34407 0.34439 0.34574 0.34822 0.34832 0.34889 0.35000 0.35046 0.35359 0.35388 0.35417 0.35525 0.35969 0.36410 0.36781 0.37714 0.38600 0.39232 0.39839 0.40010 0.41950 0.42214 0.43198 0.43563 0.43879 0.44356 0.45111 0.45498 0.45819 0.46152 0.46454 0.46633 0.47115 0.48904 0.50860 0.53165 0.54192 0.56627 0.57309 0.57627 0.58038 0.58472 0.78323 0.89237 0.93219 0.96130 1.01641 1.13119 -7.04789690e-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 2.72648 2.75153 3.16325 3.23540 2.32950 2.29010 2.52939 2.71752 2.52039 2.72926 2.68241 1.93010 2.57834 2.76366 2.75609 2.61267 1.94159 2.66008 2.63329 1.90926 2.51965 2.52604 2.51682 2.53081 2.66934 2.64271 2.84248 2.64422 2.62634 2.04302 2.62766 2.04743 2.63303 2.04806 2.04731 2.06356 2.05455 2.07035 2.07053 2.06875 2.05082 2.63405 2.62829 2.03874 2.06233 2.05596 2.06309 2.05507 2.06277 2.05970 2.13271 1.86016 1.94053 1.90790 1.76791 1.83394 2.06343 2.06905 2.10461 1.95596 1.98966 2.04128 2.18445 1.99538 2.13654 1.95393 1.99489 2.23669 1.95244 1.97855 2.01642 2.03198 2.10222 2.09168 2.08927 2.08841 2.07064 2.11905 2.12030 2.07875 2.08306 2.10320 2.07217 2.10774 2.11868 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0.00003 -0.00007 -0.00001 0.00013 0.00014 -0.00007 -0.00005 0.00015 0.00013 -0.00004 -0.00005 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00007 0.00000 0.00006 -0.00008 -0.00003 -0.00003 -0.00008 -0.00010 -0.00004 0.00000 0.00004 -0.00001 0.00001 0.00003 0.00004 0.00001 0.00002 -0.00003 0.00002 0.00007 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00004 0.00002 0.00000 0.00008 0.00001 0.00006 0.00004 0.00010 0.00004 -0.00001 0.00004 -0.00002 -0.00009 -0.00009 -0.00005 -0.00003 -0.00002 -0.00002 0.00005 -0.00002 0.00002 0.00006 -0.00008 0.00006 -0.00003 -0.00003 -0.00003 0.00004 -0.00002 -0.00004 0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00004 -0.00003 0.00007 0.00006 0.00004 -0.00001 -0.00009 -0.00007 0.00002 0.00000 -0.00001 -0.00008 0.00004 0.00002 0.00002 -0.00001 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-0.00007 0.00009 0.00007 0.00002 -0.00000 2.72647 2.75151 3.16326 3.23543 2.32948 2.29013 2.52938 2.71759 2.52039 2.72932 2.68233 1.93008 2.57831 2.76358 2.75599 2.61263 1.94159 2.66012 2.63328 1.90927 2.51969 2.52608 2.51682 2.53083 2.66931 2.64273 2.84255 2.64423 2.62634 2.04301 2.62767 2.04743 2.63303 2.04807 2.04731 2.06358 2.05455 2.07037 2.07055 2.06877 2.05082 2.63405 2.62829 2.03874 2.06234 2.05596 2.06307 2.05508 2.06277 2.05969 2.13273 1.86010 1.94054 1.90790 1.76791 1.83399 2.06345 2.06905 2.10470 1.95597 1.98973 2.04131 2.18455 1.99542 2.13653 1.95397 1.99487 2.23660 1.95235 1.97850 2.01639 2.03196 2.10220 2.09173 2.08925 2.08843 2.07070 2.11897 2.12036 2.07872 2.08303 2.10318 2.07222 2.10772 2.11864 2.07535 2.08918 2.09879 2.08482 2.09933 2.08434 2.09612 2.10265 1.89744 1.91730 1.92995 1.91584 1.90792 1.89539 1.90350 1.92739 1.94875 1.89193 1.89371 1.89742 2.18847 2.10305 1.99166 2.00343 2.06646 2.21323 2.07976 2.05144 2.15189 2.08090 2.06667 2.13562 2.01620 2.13344 2.13355 1.93443 1.83194 1.93301 1.92856 1.90703 1.92819 1.82939 1.92858 1.94500 1.92329 1.92571 1.91079 -2.81219 -0.39396 1.13400 -2.73095 -0.75131 1.66692 1.23566 -2.57970 -2.75575 -0.28792 -0.77002 1.69781 -0.00790 -3.13499 -1.05244 -3.13479 1.06721 0.04550 -3.09476 3.13199 1.06037 -1.06823 2.15444 -0.98226 -0.25095 2.89554 -0.00396 -3.09522 -2.75244 0.43949 2.72498 0.62825 -1.46354 -0.76744 -2.86416 1.32723 1.92536 -2.28055 -0.16724 -0.83214 1.24513 -2.92474 -0.53456 2.61094 -2.98824 0.15726 2.57064 -0.57465 -0.03228 3.10562 -2.57482 0.55532 0.02153 -3.13151 3.10683 -0.02219 3.14148 -0.01551 -3.07831 0.05030 3.10138 -0.04160 0.07005 3.10504 -3.07643 -0.04144 3.13412 -0.02022 -0.00262 3.12624 0.67630 -2.51441 -2.35566 0.73681 0.05575 -3.08035 3.08880 -0.04731 0.03405 -3.13134 -3.09454 0.02326 -0.02516 3.12972 3.11090 -0.01741 -0.02035 3.10790 -3.13795 -0.00969 -3.13571 0.00389 0.02104 -3.12255 -3.13382 0.00976 0.00914 -3.13046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.000936 0.000203 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.370803e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 21 21 21 22 22 22 25 26 27 28 28 28 29 29 29 2 3 8 10 16 23 25 28 26 29 14 30 16 21 22 23 35 23 24 49 24 25 24 26 15 17 16 18 19 31 20 32 20 33 34 36 37 38 39 40 41 27 27 42 43 44 45 46 47 48 1.4428 1.456 1.6739 1.7121 1.2327 1.2119 1.3385 1.438 1.3337 1.4443 1.4195 1.0214 1.3644 1.4625 1.4585 1.3826 1.0274 1.4077 1.3935 1.0103 1.3333 1.3367 1.3318 1.3392 1.4126 1.3985 1.5042 1.3993 1.3898 1.0811 1.3905 1.0835 1.3933 1.0838 1.0834 1.092 1.0872 1.0956 1.0957 1.0947 1.0852 1.3939 1.3908 1.0789 1.0913 1.088 1.0917 1.0875 1.0916 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 25 26 1 1 14 16 16 21 1 1 23 23 23 24 24 24 8 8 15 14 14 16 4 4 9 14 14 19 15 15 20 17 17 20 18 18 19 9 9 9 36 36 37 9 9 9 39 39 40 5 5 10 11 11 12 6 6 12 7 7 13 25 25 26 6 6 6 43 43 44 7 7 7 46 46 47 1 1 1 1 1 1 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 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 3 8 10 8 10 10 28 29 14 30 30 21 22 22 23 35 35 24 49 49 25 26 15 17 17 16 18 18 9 15 15 19 31 31 20 32 32 20 33 33 19 34 34 36 37 38 37 38 38 39 40 41 40 41 41 10 11 11 12 13 13 12 27 27 13 27 27 26 42 42 43 44 45 44 45 45 46 47 48 47 48 48 122.1954 106.5796 111.1842 109.3146 101.2938 105.0772 118.2259 118.5479 120.5855 112.0682 113.9994 116.9565 125.1597 114.3269 122.4147 111.952 114.2988 128.1529 111.8665 113.3623 115.5322 116.4242 120.4485 119.8445 119.7065 119.6571 118.639 121.4126 121.4842 119.1036 119.3506 120.5047 118.7266 120.7646 121.3916 118.9081 119.6995 120.2494 119.4523 120.2841 119.4244 120.0965 120.4746 108.7116 109.8498 110.5757 109.7703 109.321 108.6019 109.0612 110.4313 111.6556 108.4041 108.4994 108.7133 125.3891 120.4964 114.1142 114.7882 118.4013 126.8067 119.1605 117.5392 123.2946 119.2252 118.4128 122.362 115.5183 122.2376 122.244 110.8362 104.9638 110.7534 110.4976 109.2645 110.4754 104.8174 110.5012 111.4412 110.1956 110.3331 109.4798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 8 8 28 28 25 25 25 29 29 26 26 26 1 1 30 30 21 21 22 22 16 16 16 22 22 22 16 16 16 21 21 21 1 1 35 35 24 24 49 49 23 23 49 49 25 25 24 24 26 26 24 24 8 8 17 17 8 8 15 15 14 14 18 18 14 14 16 16 14 14 31 31 15 15 32 32 17 17 33 33 6 6 12 12 7 7 13 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 25 25 25 25 26 26 26 8 8 8 8 8 8 10 10 10 10 10 10 25 25 28 28 28 26 26 29 29 29 14 14 14 14 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 24 24 26 26 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 27 27 27 27 27 27 27 14 30 14 30 14 30 23 35 23 35 23 35 12 27 43 44 45 13 27 46 47 48 15 17 15 17 4 15 4 15 36 37 38 36 37 38 39 40 41 39 40 41 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 27 11 12 7 27 16 18 16 18 19 31 19 31 4 9 4 9 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 26 42 26 42 25 42 25 -161.1176 -22.5765 64.9807 -156.4782 -43.0385 95.5026 70.7968 -147.8072 -157.8954 -16.4993 -44.1226 97.2734 -0.4452 -179.6069 -60.2951 -179.6057 61.1531 2.6055 -177.3142 179.443 60.7472 -61.2135 123.4361 -56.2963 -14.3702 165.8975 -0.2274 -177.3486 -157.6724 25.2063 156.1516 36.022 -83.8303 -43.9779 -164.1076 76.0401 110.3043 -130.672 -9.5889 -47.6584 71.3652 -167.5516 -30.6317 149.5925 -171.2157 9.0084 147.3064 -32.9056 -1.8578 177.9301 -147.5426 31.7958 1.2469 -179.4147 178.0092 -1.2639 179.9931 -0.8962 -176.3719 2.8779 177.7005 -2.3831 4.0047 177.8949 -176.2626 -2.3724 179.5834 -1.147 -0.151 179.1186 38.7289 -144.0807 -134.9872 42.2032 3.1921 -176.4922 176.9704 -2.7139 1.9511 -179.4164 -177.3035 1.329 -1.4405 179.3224 178.2413 -0.9957 -1.1662 178.0679 -179.7872 -0.5531 -179.6657 0.2193 1.2101 -178.9048 -179.56 0.555 0.523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0739105801 0.000000 1.449028 0.000000 1.461441 2.549473 0.000000 4.112112 4.303818 5.273060 0.000000 3.092839 3.252764 4.398489 3.423074 0.000000 7.613277 8.802968 7.773717 7.812067 6.625638 0.000000 5.226823 6.593633 4.530209 7.617340 6.281708 4.679313 0.000000 1.676579 2.504856 2.565526 2.733488 3.183951 7.349629 5.607674 0.000000 5.211600 5.627177 6.361639 2.270527 3.272636 6.350401 7.461340 4.115564 0.000000 1.713315 2.613707 2.459268 4.569173 2.312743 6.346590 4.462127 2.690969 4.885958 0.000000 3.897428 4.674409 4.646324 4.925055 2.283447 4.609386 4.648971 4.153223 4.102979 2.341989 0.000000 5.604327 6.669022 5.990268 6.126487 4.387881 2.310064 4.071735 5.525594 4.835477 4.198320 2.299794 0.000000 3.996185 5.228432 3.959462 6.041256 4.140625 4.057197 2.310130 4.399171 5.621918 2.702170 2.342019 2.390501 0.000000 2.684095 3.804396 3.201297 2.901259 3.542111 6.213550 4.883978 1.419196 3.694381 3.047045 3.846254 4.649347 3.797670 0.000000 3.787802 4.711836 4.531033 2.368894 3.470350 5.722270 5.558703 2.460939 2.482370 3.770785 3.754406 4.279588 4.212490 1.415646 0.000000 4.190693 4.687493 5.277383 1.237052 3.078515 6.616562 6.867495 2.877140 1.369087 4.226382 4.091542 5.012084 5.222144 2.521282 1.503565 0.000000 3.222082 4.566318 3.094695 4.258451 4.619144 5.915143 3.894042 2.439026 4.876909 3.505505 4.348665 4.679900 3.475501 1.400512 2.435881 3.806813 0.000000 4.954657 6.017363 5.465906 3.546807 4.541704 4.869056 5.401276 3.727737 3.023418 4.715799 4.227829 3.963016 4.343429 2.422411 1.401906 2.538310 2.781802 0.000000 4.527551 5.892340 4.351469 5.007647 5.435165 5.059645 3.654725 3.716795 5.152355 4.477628 4.717934 4.346973 3.596836 2.424170 2.809167 4.311403 1.392116 2.407744 0.000000 5.261488 6.520527 5.402198 4.726369 5.412621 4.473409 4.521402 4.225268 4.389392 5.013962 4.674465 3.984942 4.053102 2.806155 2.437081 3.821286 2.417539 1.392693 1.395566 0.000000 6.027342 6.118545 7.318331 2.667718 3.829609 7.618708 8.829787 5.001307 1.462004 5.811973 5.110141 6.070654 6.889845 4.886245 3.802496 2.405041 6.170740 4.434363 6.557516 5.817251 0.000000 5.636001 6.204555 6.689071 3.595273 3.348664 5.192667 6.983307 4.817562 1.457656 4.865026 3.410192 3.746074 5.043142 4.198481 3.008894 2.506777 5.151322 3.138668 5.195610 4.324910 2.448507 0.000000 2.710428 3.310118 3.741089 4.071973 1.218084 5.852391 5.114219 3.089794 3.866466 1.383111 1.408880 3.580566 2.962218 3.224014 3.401079 3.539661 3.993880 4.306278 4.750958 4.896923 4.731141 3.679115 0.000000 4.387261 5.458043 4.754251 5.604010 3.532352 3.497066 3.501449 4.558695 4.748860 2.914133 1.393681 1.336313 1.335020 3.901367 3.880423 4.646100 3.964615 3.961170 3.998989 4.009241 5.968293 3.944839 2.512054 0.000000 6.356363 7.564081 6.480187 7.011200 5.597271 1.339744 3.582867 6.233666 5.803193 5.070149 3.514242 1.339734 2.717535 5.188568 4.906163 5.879796 4.873929 4.289485 4.214460 3.892406 7.123772 4.764924 4.704503 2.261632 0.000000 5.007109 6.341088 4.686649 6.916048 5.405236 3.580705 1.335390 5.255360 6.447701 3.939821 3.549612 2.736593 1.341795 4.427461 4.823821 6.036496 3.721735 4.611412 3.414765 3.930537 7.809238 5.815710 4.259760 2.273158 2.359383 0.000000 6.162417 7.486071 5.970221 7.419807 6.096306 2.339400 2.342618 6.168509 6.589146 5.034237 4.073406 2.408946 2.397805 5.135111 5.194689 6.391678 4.473384 4.628378 3.772884 3.873732 7.977359 5.758466 5.051439 2.680884 1.396397 1.393632 0.000000 8.139604 9.192770 8.529877 7.784813 6.612986 1.435447 5.942487 7.781856 5.999682 6.819908 4.771419 2.660666 4.900892 6.698183 5.951265 6.556205 6.673097 5.123417 5.907675 5.080622 7.103801 4.685332 6.051942 3.996626 2.375526 4.734046 3.650905 0.000000 4.480923 5.762632 3.530661 7.544777 6.104690 5.949466 1.441833 5.186667 7.747731 3.965988 4.836428 4.921750 2.674640 4.807177 5.773730 6.992998 3.876947 5.941692 4.115829 5.212948 9.028610 7.456580 4.950477 4.009194 4.741141 2.383213 3.660690 7.113764 0.000000 2.269737 2.552229 3.423055 1.936989 2.946723 7.816910 6.522788 1.023842 3.628294 3.186998 4.408016 5.929090 5.106296 2.054652 2.574578 2.414063 3.308188 3.959891 4.470802 4.735070 4.276146 4.550217 3.250429 5.042061 6.767590 6.050461 6.876467 8.079060 6.146744 0.000000 3.009330 4.360774 2.426911 4.930576 5.086357 6.628901 3.767130 2.638605 5.798442 3.567434 4.870555 5.366591 3.726545 2.141360 3.409063 4.660459 1.082638 3.863898 2.158503 3.403633 7.023507 6.105809 4.388770 4.492132 5.510377 3.930659 4.897626 7.497070 3.403361 3.628249 0.000000 5.861362 6.816991 6.486133 3.810982 4.974913 4.886139 6.253629 4.601538 2.769136 5.525624 4.688694 4.222752 5.099974 3.402694 2.146728 2.735363 3.866277 1.085118 3.391725 2.149244 4.086544 2.773667 4.898245 4.494285 4.566654 5.352771 5.146965 4.869149 6.903639 4.656646 4.947933 0.000000 5.196503 6.608196 4.737246 6.068777 6.358199 5.197044 3.271258 4.582021 6.216852 5.138652 5.433582 4.822876 3.897838 3.402659 3.894495 5.396739 2.144789 3.395176 1.085422 2.157460 7.632730 6.175014 5.562147 4.524857 4.413094 3.361895 3.668044 6.235115 3.834792 5.416652 2.481700 4.293672 0.000000 6.313347 7.590318 6.385281 5.648409 6.327542 4.138998 4.841828 5.310307 5.064109 5.962964 5.373884 4.238773 4.638322 3.891190 3.416628 4.689386 3.402630 2.152298 2.158913 1.085085 6.471915 4.832769 5.789197 4.550797 3.861374 4.261241 3.863570 4.769780 5.750363 5.802381 4.304645 2.476156 2.493638 0.000000 2.307609 3.435650 2.457601 5.269729 3.167293 5.795804 3.470057 3.221898 5.432543 1.028311 2.417586 3.803787 1.867895 3.247686 4.039209 4.785954 3.293661 4.736673 4.090280 4.757880 6.506506 5.242450 2.038774 2.480369 4.471165 3.030762 4.231737 6.450277 2.993385 3.911709 3.271146 5.603400 4.581576 5.622378 0.000000 7.022188 7.159183 8.286889 3.692200 4.644642 7.656407 9.421970 6.006651 2.088816 6.660888 5.643796 6.323372 7.471874 5.751188 4.543560 3.284669 6.958709 4.909140 7.178861 6.278024 1.093530 2.589935 5.488028 6.433690 7.340482 8.323333 8.326127 6.957829 9.747784 5.332699 7.873651 4.342013 8.228799 6.786323 7.291967 0.000000 6.202853 6.204831 7.478092 2.369592 4.432622 8.421448 9.346440 5.018292 2.096775 6.279641 5.908086 6.909692 7.528859 5.009720 4.008651 2.548037 6.323397 4.716628 6.781467 6.095205 1.088505 3.366796 5.358037 6.730294 7.899531 8.420598 8.650939 7.984695 9.470134 4.192604 7.133512 4.410718 7.861392 6.780904 7.011915 1.786134 0.000000 5.776050 5.670561 7.156254 2.968607 3.312024 7.946664 8.934442 5.011547 2.114185 5.498800 4.876926 6.179646 6.861906 5.139201 4.260659 2.870935 6.469989 5.080330 7.010005 6.417650 1.097234 2.837999 4.375487 5.936147 7.351069 7.914393 8.198923 7.437433 9.016946 4.236316 7.226341 4.880895 8.081435 7.148907 6.290221 1.787006 1.774235 0.000000 5.681959 6.085991 6.826115 4.038722 2.948711 5.529088 7.268629 5.135131 2.093797 4.742669 3.127013 3.852805 5.138830 4.747600 3.753701 3.121423 5.748341 4.087175 5.932242 5.205704 2.617634 1.097992 3.412728 3.952668 5.043531 6.065013 6.090373 4.937408 7.653748 4.814846 6.610238 3.841049 6.893297 5.754455 5.203650 2.737386 3.666149 2.582131 0.000000 6.699303 7.287629 7.707970 4.356021 4.425698 5.203911 7.646806 5.798431 2.107570 5.920441 4.313178 4.192505 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4.075345 6.883134 5.596716 5.533591 0.000000 C16H20N6O6S 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 0 404.27279999999973 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0.2093627 0.1623997 0.1213270 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= 787 787 787 787 787 MxSgAt= 49 MxSgA2= 49. 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= 766 RedAO= T EigKep= 1.51D-06 NBF= 766 NBsUse= 764 1.00D-06 EigRej= 7.46D-07 NBFU= 764 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= 787 787 787 787 787 MxSgAt= 49 MxSgA2= 49. 1 3.20239773e+00 1.96373232e+00 2.16682486e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 8 8 8 8 8 8 7 7 7 7 7 7 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 1 0.003950212 0.002326787 0.004238233 -0.005192763 -0.005397878 0.000108282 0.002030266 0.003111291 -0.004747873 -0.005930231 -0.001847731 -0.001427008 -0.007136896 -0.003756696 0.005602423 0.001379224 0.001068738 0.001216057 0.000181602 0.001493835 -0.001988723 -0.000621371 0.000136831 0.000241355 0.001424764 -0.000050719 0.002709824 0.000825977 0.000703156 -0.001080385 0.001079880 0.000534221 -0.000875889 -0.000124855 -0.001832685 0.003498972 -0.001733440 -0.001592154 -0.002835905 -0.001361988 -0.001334442 -0.000951795 -0.000341679 -0.000905827 0.001349008 0.004193667 0.001194200 -0.001192509 0.000088274 -0.000391909 -0.001484494 0.000245859 0.000219488 0.000721368 0.000600147 0.000760162 -0.000225826 0.001029139 0.000601730 0.000282445 0.000931708 0.000660465 -0.001126084 -0.001983861 -0.000236376 -0.000151794 0.004614004 0.003293959 -0.003756545 -0.001533521 -0.001727328 0.000949193 0.000562713 0.000054924 0.001953144 -0.000960822 0.000172417 -0.001513908 0.001345888 0.001996746 -0.000368266 -0.000432226 0.001047581 -0.003486697 0.001460442 0.000803470 0.002789767 -0.000498782 -0.000205498 0.001170877 -0.000411337 -0.000103189 -0.001061947 -0.000121630 -0.000130682 0.001262734 0.000727620 0.000594009 -0.000757148 0.000768813 0.000766623 0.000560238 0.000871900 0.000276265 -0.000846781 0.000270393 -0.000157518 0.000976914 -0.000827015 0.000525589 -0.000453976 0.000034012 -0.000877095 -0.000312772 0.000414180 -0.001047122 -0.000137031 0.000577854 0.000124142 0.000971329 0.000673547 0.000574208 -0.000860849 0.000593174 0.000769327 -0.000225001 -0.000067939 -0.001254947 0.000308841 0.000746593 0.000514240 0.000893818 -0.001053035 -0.000408552 0.000675725 0.000174572 0.000702047 -0.001059481 -0.000097370 -0.001188637 -0.000371400 -0.001244730 -0.000499756 0.000152918 -0.000120932 -0.000079707 0.000666621 0.007136896 0.001807483 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1800.25607305106 -1800.25607578567 -0.000002734614 -1800.25607567179 0.000000113883 -1800.25607584619 -0.000000174396 -1800.25607584899 -0.000000002805 -1800.25607584949 -0.000000000496 -1800.25607584984 -0.000000000356 -1800.25607584977 0.000000000069 -1800.25607585007 -0.000000000298 -1800.25607584990 0.000000000172 -1800.25607585 10 1.794349269756e+03 -1.096528645721e+04 3.998367344135e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773588221 LenY= 3772955401 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) PT297388.200S 2022-03-25T11:54:18.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 S O O O O O O N N N N N N 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 H 0.517036 -0.004125 -0.200630 -0.245581 -0.174547 -0.108551 -0.107614 -0.369231 0.108512 -0.309963 -0.063543 -0.095172 -0.115879 0.001579 1.270258 -0.972536 -0.532119 -0.507612 -0.300245 -0.139761 -0.217061 -0.484948 0.033188 -0.049203 0.110032 0.321643 -0.556045 -0.211598 -0.234005 0.343941 0.175313 0.141329 0.138195 0.126821 0.345084 0.134440 0.172993 0.174849 0.151181 0.158317 0.160895 0.143064 0.165645 0.165426 0.157851 0.165916 0.167383 0.187578 0.261506 -0.00000 -89.10142 -19.19228 -19.19080 -19.13531 -19.13524 -19.12376 -19.10214 -14.38191 -14.36873 -14.36240 -14.36136 -14.34376 -14.34007 -10.34016 -10.32131 -10.30901 -10.30778 -10.29046 -10.24831 -10.24726 -10.23948 -10.22244 -10.21252 -10.20536 -10.20445 -10.20078 -10.19852 -10.19739 -10.19600 -8.15997 -6.12322 -6.12205 -6.12180 -1.15305 -1.11959 -1.11419 -1.09322 -1.05726 -1.03684 -1.03509 -0.96703 -0.95914 -0.95146 -0.93517 -0.91895 -0.87672 -0.82226 -0.79044 -0.77162 -0.76479 -0.73897 -0.72798 -0.71910 -0.71359 -0.69170 -0.65894 -0.65077 -0.64251 -0.61303 -0.59575 -0.59080 -0.58113 -0.57183 -0.55162 -0.54515 -0.53492 -0.53280 -0.52241 -0.51980 -0.51012 -0.50008 -0.49880 -0.49654 -0.49286 -0.48677 -0.48113 -0.47287 -0.46698 -0.46290 -0.45646 -0.45504 -0.44591 -0.44146 -0.42850 -0.42440 -0.42248 -0.41645 -0.40127 -0.39755 -0.39411 -0.38938 -0.38644 -0.38468 -0.38304 -0.37995 -0.37065 -0.36025 -0.35579 -0.34761 -0.33533 -0.33490 -0.32199 -0.31230 -0.30844 -0.30411 -0.30145 -0.28875 -0.27409 -0.26258 -0.26009 -0.25449 -0.06100 -0.05170 -0.04370 -0.03954 -0.02082 -0.00517 -0.00459 0.00331 0.00449 0.01190 0.01419 0.01819 0.02119 0.02400 0.03008 0.03655 0.03798 0.04146 0.04355 0.04415 0.04780 0.05334 0.05596 0.05882 0.06307 0.06630 0.06779 0.07314 0.07469 0.07783 0.08185 0.08501 0.08684 0.08707 0.09207 0.09607 0.09710 0.09951 0.10172 0.10477 0.10696 0.11075 0.11525 0.11632 0.12200 0.12531 0.12729 0.13145 0.13233 0.13571 0.13738 0.13795 0.13910 0.14205 0.14280 0.14582 0.14895 0.15308 0.15473 0.16038 0.16208 0.16377 0.16538 0.16915 0.17131 0.17321 0.17612 0.17705 0.18416 0.18474 0.18812 0.19188 0.19553 0.19595 0.19836 0.20034 0.20401 0.20532 0.20795 0.21094 0.21207 0.21557 0.22011 0.22246 0.22393 0.22687 0.22871 0.23070 0.23418 0.23732 0.24048 0.24146 0.24273 0.24581 0.24803 0.25096 0.25410 0.25644 0.25855 0.26113 0.26359 0.26878 0.26977 0.27045 0.27577 0.27717 0.27970 0.28197 0.28324 0.28531 0.28869 0.28965 0.29118 0.29405 0.30085 0.30267 0.30625 0.30803 0.31022 0.31279 0.31645 0.31738 0.31993 0.32402 0.32527 0.32762 0.32797 0.33086 0.33573 0.34035 0.34266 0.34450 0.34938 0.35180 0.35504 0.35885 0.35968 0.36557 0.36994 0.37134 0.37686 0.37802 0.38489 0.38784 0.38945 0.39194 0.39571 0.40257 0.40556 0.40773 0.40993 0.41082 0.41652 0.41831 0.42126 0.42433 0.42961 0.43361 0.43600 0.44024 0.44225 0.44954 0.45747 0.46404 0.46555 0.47257 0.47500 0.48137 0.48881 0.49160 0.50238 0.51112 0.51390 0.52017 0.52118 0.53086 0.53618 0.54457 0.55010 0.55321 0.55923 0.56216 0.56788 0.57114 0.57269 0.58320 0.58598 0.58957 0.59708 0.60186 0.60551 0.61306 0.61582 0.62669 0.62999 0.63692 0.63806 0.64554 0.65002 0.65717 0.66529 0.66906 0.67258 0.67848 0.68467 0.69028 0.69303 0.69434 0.70082 0.70305 0.70654 0.70742 0.71594 0.71897 0.72723 0.73002 0.73380 0.73725 0.74004 0.74210 0.75091 0.75344 0.75729 0.76499 0.76708 0.77283 0.77820 0.78403 0.78719 0.79207 0.79623 0.80419 0.81123 0.82093 0.83198 0.83699 0.83809 0.84679 0.85660 0.86079 0.86871 0.87005 0.88351 0.88939 0.89478 0.90326 0.91002 0.91572 0.92233 0.92642 0.93077 0.93988 0.94128 0.94457 0.96215 0.96438 0.97284 0.97686 0.98347 0.99122 0.99854 1.00404 1.00646 1.01486 1.02197 1.02611 1.03263 1.03518 1.04177 1.05030 1.05527 1.05842 1.06707 1.07006 1.07604 1.07896 1.09062 1.09946 1.10478 1.11729 1.12274 1.12500 1.12877 1.13797 1.15212 1.15811 1.16282 1.17004 1.17700 1.18292 1.19287 1.19399 1.19917 1.20634 1.20895 1.21538 1.22255 1.22788 1.23557 1.23834 1.24268 1.24879 1.25251 1.25598 1.26400 1.28748 1.29723 1.29871 1.30306 1.31356 1.31568 1.32737 1.33486 1.34577 1.35132 1.35349 1.35483 1.36667 1.37211 1.38502 1.39344 1.40354 1.41486 1.42071 1.43347 1.45102 1.45880 1.46884 1.47351 1.49364 1.50006 1.50386 1.50767 1.51488 1.51857 1.52294 1.53174 1.53812 1.54506 1.55207 1.55751 1.56796 1.57985 1.58148 1.58372 1.58882 1.59144 1.59731 1.60259 1.61580 1.62091 1.62431 1.62872 1.63588 1.64078 1.64774 1.65235 1.65935 1.66892 1.67704 1.68239 1.68612 1.69276 1.69663 1.70321 1.71161 1.71388 1.72459 1.72728 1.73669 1.75083 1.75507 1.75944 1.76808 1.77310 1.77497 1.77951 1.79349 1.79892 1.80178 1.80604 1.82171 1.82464 1.83029 1.83533 1.86145 1.86887 1.88173 1.89334 1.89614 1.90641 1.91032 1.91188 1.91571 1.92219 1.93276 1.94208 1.94902 1.96034 1.97075 1.97492 1.98287 1.98742 1.99820 2.00132 2.01052 2.01545 2.02156 2.02751 2.03222 2.05525 2.06004 2.06605 2.08195 2.09422 2.09655 2.10053 2.11546 2.11687 2.12153 2.13391 2.14988 2.16073 2.16809 2.17582 2.18285 2.20588 2.21804 2.24152 2.25180 2.25449 2.27873 2.28654 2.31580 2.32087 2.35826 2.36690 2.38006 2.39577 2.40346 2.41555 2.42551 2.43723 2.44898 2.45045 2.46035 2.46611 2.48234 2.48612 2.48790 2.49320 2.50351 2.51393 2.51705 2.52236 2.52968 2.53165 2.53943 2.55153 2.55448 2.56550 2.57442 2.57912 2.58430 2.59009 2.59225 2.61766 2.64252 2.65427 2.65996 2.66553 2.67240 2.67573 2.68267 2.68896 2.70680 2.72141 2.72951 2.74366 2.74611 2.75842 2.76546 2.77292 2.77551 2.77882 2.79279 2.79811 2.81296 2.81379 2.82042 2.82418 2.82657 2.83755 2.84393 2.84852 2.85447 2.86078 2.87022 2.87656 2.87962 2.88509 2.89190 2.89725 2.90295 2.92110 2.92994 2.93859 2.95286 2.96221 2.96824 2.97613 2.98731 2.98758 3.00703 3.00886 3.01372 3.02472 3.03667 3.04008 3.04671 3.05645 3.06610 3.06810 3.07876 3.10153 3.10406 3.11802 3.13759 3.14210 3.14820 3.16323 3.19002 3.19575 3.21479 3.22264 3.24055 3.27192 3.28093 3.33977 3.36404 3.36481 3.38432 3.38566 3.40309 3.41475 3.42637 3.45929 3.46705 3.49289 3.49373 3.51866 3.52860 3.54902 3.56484 3.58572 3.59301 3.61531 3.62094 3.66707 3.67769 3.72208 3.73995 3.75602 3.76945 3.77166 3.78277 3.79847 3.80187 3.81428 3.83694 3.88261 3.89058 3.94618 3.95714 3.97670 3.99605 4.00702 4.01823 4.03117 4.04585 4.06371 4.06848 4.07442 4.08454 4.10508 4.17414 4.17886 4.28175 4.29372 4.34684 4.41588 4.43421 4.60227 4.67888 4.74492 4.83189 4.84780 4.89112 4.97155 4.99723 5.02209 5.04315 5.04980 5.06139 5.07285 5.12717 5.14102 5.16831 5.17906 5.20941 5.26373 5.27269 5.28776 5.34675 5.37591 5.40702 5.76257 5.81983 5.83004 5.85212 8.19974 17.35202 17.43245 17.55650 23.64393 23.73602 23.85399 23.86846 23.89075 23.89834 23.91481 23.92283 23.93350 23.95986 23.97594 24.01135 24.04872 24.08072 24.08758 24.17568 35.53639 35.55397 35.58315 35.60389 35.68111 35.71192 49.87904 49.92774 49.93889 49.96771 50.03185 50.04035 189.31217 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 49 S O O O O O O N N N N N N 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 H 0.508883 0.001466 -0.205179 -0.252248 -0.178044 -0.119283 -0.118306 -0.371568 0.086168 -0.330210 -0.101843 -0.105610 -0.111872 0.024586 1.270613 -0.937396 -0.514113 -0.495448 -0.267329 -0.198488 -0.219395 -0.485794 0.083897 -0.056812 0.129988 0.313086 -0.553983 -0.212631 -0.227772 0.339902 0.172836 0.138574 0.134924 0.127561 0.349651 0.135305 0.174169 0.175480 0.153748 0.158981 0.163157 0.141669 0.164977 0.165394 0.159082 0.165636 0.167505 0.186645 0.269440 -0.00000 3.09260396e+00 2.11728499e+00 2.84905583e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8606 5.3816 0.7242 9.5538 -196.3163 -161.2756 -179.5378 -7.6962 -2.4036 -6.4986 -17.2731 17.7676 -0.4946 -7.6962 -2.4036 -6.4986 78.1193 72.5261 -13.1079 51.5241 47.4032 -3.7388 31.5240 1.4448 -10.3330 10.4287 -6426.8500 -4342.3525 -1988.9358 63.4250 -10.3433 -135.4728 -56.6585 36.3531 -22.2785 -1685.1551 -1402.3643 -1077.8162 -95.5804 -16.5761 7.1553 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-BELVIS28 APULGAR Optimization orthosulfamuron CONF435 gas EM64L-G16RevC.01 141 C1[X(C16H20N6O6S)] 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 0 404.27279999999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;8;9;10;11;12;13;2;3;4;5;6;7;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0845,1.0635,2.1904;3.0009,2.169,2.3302;1.6489,.2681,3.3296;3.799,.2881,-1.5049;1.2976,2.5169,-.4343;-4.0429,-1.221,-1.7846;-2.4696,-1.4925,2.6088;2.7305,.0521,1.0235;2.113,.6075,-2.9859;.5836,1.5813,1.5496;-.8356,1.7329,-.3068;-2.4515,.2784,-1.0491;-1.6851,.1594,1.2043;1.9139,-.9025,.3627;1.8096,-.9026,-1.046;2.6394,.0573,-1.8538;1.2027,-1.8465,1.1103;1.0295,-1.8883,-1.6607;.3923,-2.7819,.478;.3115,-2.8148,-.9126;2.9854,1.487,-3.7631;.6898,.7883,-3.2485;.4387,1.9852,.2353;-1.6976,.6754,-.0234;-3.2541,-.7623,-.8054;-2.4737,-.9028,1.4125;-3.3046,-1.4184,.4234;-3.9963,-.5605,-3.0612;-1.6526,-.9243,3.6555;3.378,.5438,.4053;1.3053,-1.8412,2.1865;.9925,-1.9277,-2.7428;-.1587,-3.4996,1.0746;-.2946,-3.5622,-1.4102;-.2006,1.0234,1.9093;2.6315,1.5079,-4.796;4.0067,1.1155,-3.7318;2.9706,2.5034,-3.3542;.4539,1.858,-3.2214;.4321,.4026,-4.2401;.0785,.2821,-2.5083;-3.9466,-2.268,.5963;-4.2806,.4889,-2.9659;-4.7137,-1.0948,-3.6804;-2.9959,-.6248,-3.4937;-1.823,-1.5631,4.519;-1.968,.0975,3.8746;-.5971,-.9285,3.3837;-.9147,2.071,-1.2556; Optimization orthosulfamuron CONF435 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 49 32 16 16 16 16 16 16 14 14 14 14 14 14 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 2 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 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sulfonylurea/orthosulfamuron/gas/CONF435/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 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 21 21 21 22 22 22 25 26 27 28 28 28 29 29 29 2 3 8 10 16 23 25 28 26 29 14 30 16 21 22 23 35 23 24 49 24 25 24 26 15 17 16 18 19 31 20 32 20 33 34 36 37 38 39 40 41 27 27 42 43 44 45 46 47 48 1.4428 1.456 1.6739 1.7121 1.2327 1.2119 1.3385 1.438 1.3337 1.4443 1.4195 1.0214 1.3644 1.4625 1.4585 1.3826 1.0274 1.4077 1.3935 1.0103 1.3333 1.3367 1.3318 1.3392 1.4126 1.3985 1.5042 1.3993 1.3898 1.0811 1.3905 1.0835 1.3933 1.0838 1.0834 1.092 1.0872 1.0956 1.0957 1.0947 1.0852 1.3939 1.3908 1.0789 1.0913 1.088 1.0917 1.0875 1.0916 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 8 25 26 1 1 14 16 16 21 1 1 23 23 23 24 24 24 8 8 15 14 14 16 4 4 9 14 14 19 15 15 20 17 17 20 18 18 19 9 9 9 36 36 37 9 9 9 39 39 40 5 5 10 11 11 12 6 6 12 7 7 13 25 25 26 6 6 6 43 43 44 7 7 7 46 46 47 1 1 1 1 1 1 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 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 3 8 10 8 10 10 28 29 14 30 30 21 22 22 23 35 35 24 49 49 25 26 15 17 17 16 18 18 9 15 15 19 31 31 20 32 32 20 33 33 19 34 34 36 37 38 37 38 38 39 40 41 40 41 41 10 11 11 12 13 13 12 27 27 13 27 27 26 42 42 43 44 45 44 45 45 46 47 48 47 48 48 122.1954 106.5796 111.1842 109.3146 101.2938 105.0772 118.2259 118.5479 120.5855 112.0682 113.9994 116.9565 125.1597 114.3269 122.4147 111.952 114.2988 128.1529 111.8665 113.3623 115.5322 116.4242 120.4485 119.8445 119.7065 119.6571 118.639 121.4126 121.4842 119.1036 119.3506 120.5047 118.7266 120.7646 121.3916 118.9081 119.6995 120.2494 119.4523 120.2841 119.4244 120.0965 120.4746 108.7116 109.8498 110.5757 109.7703 109.321 108.6019 109.0612 110.4313 111.6556 108.4041 108.4994 108.7133 125.3891 120.4964 114.1142 114.7882 118.4013 126.8067 119.1605 117.5392 123.2946 119.2252 118.4128 122.362 115.5183 122.2376 122.244 110.8362 104.9638 110.7534 110.4976 109.2645 110.4754 104.8174 110.5012 111.4412 110.1956 110.3331 109.4798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 10 10 2 2 3 3 8 8 28 28 25 25 25 29 29 26 26 26 1 1 30 30 21 21 22 22 16 16 16 22 22 22 16 16 16 21 21 21 1 1 35 35 24 24 49 49 23 23 49 49 25 25 24 24 26 26 24 24 8 8 17 17 8 8 15 15 14 14 18 18 14 14 16 16 14 14 31 31 15 15 32 32 17 17 33 33 6 6 12 12 7 7 13 13 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 25 25 25 25 26 26 26 26 8 8 8 8 8 8 10 10 10 10 10 10 25 25 28 28 28 26 26 29 29 29 14 14 14 14 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 24 24 26 26 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 27 27 27 27 27 27 27 27 14 30 14 30 14 30 23 35 23 35 23 35 12 27 43 44 45 13 27 46 47 48 15 17 15 17 4 15 4 15 36 37 38 36 37 38 39 40 41 39 40 41 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 27 11 12 7 27 16 18 16 18 19 31 19 31 4 9 4 9 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 26 42 26 42 25 42 25 42 -161.1176 -22.5765 64.9807 -156.4782 -43.0385 95.5026 70.7968 -147.8072 -157.8954 -16.4993 -44.1226 97.2734 -0.4452 -179.6069 -60.2951 -179.6057 61.1531 2.6055 -177.3142 179.443 60.7472 -61.2135 123.4361 -56.2963 -14.3702 165.8975 -0.2274 -177.3486 -157.6724 25.2063 156.1516 36.022 -83.8303 -43.9779 -164.1076 76.0401 110.3043 -130.672 -9.5889 -47.6584 71.3652 -167.5516 -30.6317 149.5925 -171.2157 9.0084 147.3064 -32.9056 -1.8578 177.9301 -147.5426 31.7958 1.2469 -179.4147 178.0092 -1.2639 179.9931 -0.8962 -176.3719 2.8779 177.7005 -2.3831 4.0047 177.8949 -176.2626 -2.3724 179.5834 -1.147 -0.151 179.1186 38.7289 -144.0807 -134.9872 42.2032 3.1921 -176.4922 176.9704 -2.7139 1.9511 -179.4164 -177.3035 1.329 -1.4405 179.3224 178.2413 -0.9957 -1.1662 178.0679 -179.7872 -0.5531 -179.6657 0.2193 1.2101 -178.9048 -179.56 0.555 0.523 -179.3621 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00136 0.00168 0.00453 0.00510 0.00573 0.00619 0.00728 0.00821 0.01045 0.01123 0.01249 0.01268 0.01395 0.01477 0.01576 0.01638 0.01729 0.01814 0.01950 0.02054 0.02253 0.02292 0.02391 0.02412 0.02651 0.02735 0.02843 0.02976 0.03956 0.04383 0.04719 0.04964 0.05079 0.05976 0.06040 0.06073 0.06182 0.06378 0.07686 0.08198 0.08353 0.08467 0.08495 0.08850 0.09921 0.11071 0.11238 0.11565 0.11962 0.12119 0.12286 0.12607 0.12665 0.12688 0.12853 0.13123 0.13577 0.14742 0.15906 0.16699 0.17030 0.17604 0.17856 0.18003 0.18439 0.18629 0.18634 0.18726 0.18927 0.19125 0.19216 0.19521 0.19737 0.20290 0.21097 0.21703 0.21836 0.22267 0.23297 0.23560 0.23781 0.24141 0.24609 0.24739 0.25157 0.26369 0.27246 0.27724 0.29343 0.31604 0.31880 0.32252 0.32571 0.32621 0.33062 0.33421 0.33545 0.33604 0.33739 0.33873 0.34406 0.34522 0.34719 0.34863 0.34960 0.35582 0.35695 0.35765 0.35848 0.36078 0.36240 0.36472 0.36782 0.37077 0.37890 0.38447 0.38753 0.40537 0.41483 0.41994 0.42703 0.43540 0.45303 0.45604 0.45969 0.46666 0.46850 0.49650 0.50897 0.51528 0.52506 0.55448 0.58262 0.59705 0.61083 0.62857 0.64525 0.76113 0.83983 1.08547 1.14916 Angle between quadratic step and forces= 75.68 degrees. 1 2 0.00040060 0.00000048 0.00000008 0.00000002 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 2.72648 2.75153 3.16325 3.23540 2.32950 2.29010 2.52939 2.71752 2.52039 2.72926 2.68241 1.93010 2.57834 2.76366 2.75609 2.61267 1.94159 2.66008 2.63329 1.90926 2.51965 2.52604 2.51682 2.53081 2.66934 2.64271 2.84248 2.64422 2.62634 2.04302 2.62766 2.04743 2.63303 2.04806 2.04731 2.06356 2.05455 2.07035 2.07053 2.06875 2.05082 2.63405 2.62829 2.03874 2.06233 2.05596 2.06309 2.05507 2.06277 2.05970 2.13271 1.86016 1.94053 1.90790 1.76791 1.83394 2.06343 2.06905 2.10461 1.95596 1.98966 2.04128 2.18445 1.99538 2.13654 1.95393 1.99489 2.23669 1.95244 1.97855 2.01642 2.03198 2.10222 2.09168 2.08927 2.08841 2.07064 2.11905 2.12030 2.07875 2.08306 2.10320 2.07217 2.10774 2.11868 2.07534 2.08915 2.09875 2.08484 2.09935 2.08435 2.09608 2.10268 1.89737 1.91724 1.92991 1.91585 1.90801 1.89546 1.90348 1.92739 1.94876 1.89201 1.89367 1.89741 2.18845 2.10306 1.99167 2.00343 2.06649 2.21319 2.07974 2.05145 2.15190 2.08087 2.06669 2.13562 2.01617 2.13345 2.13356 1.93446 1.83196 1.93301 1.92855 1.90702 1.92816 1.82941 1.92861 1.94502 1.92328 1.92568 1.91078 -2.81203 -0.39403 1.13413 -2.73106 -0.75116 1.66684 1.23564 -2.57972 -2.75579 -0.28797 -0.77008 1.69774 -0.00777 -3.13473 -1.05235 -3.13471 1.06732 0.04547 -3.09472 3.13187 1.06024 -1.06838 2.15437 -0.98256 -0.25081 2.89546 -0.00397 -3.09532 -2.75190 0.43993 2.72536 0.62870 -1.46312 -0.76756 -2.86422 1.32715 1.92517 -2.28066 -0.16736 -0.83180 1.24556 -2.92433 -0.53462 2.61088 -2.98828 0.15723 2.57098 -0.57431 -0.03243 3.10547 -2.57510 0.55494 0.02176 -3.13138 3.10685 -0.02206 3.14147 -0.01564 -3.07827 0.05023 3.10146 -0.04159 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-0.00004 0.00010 0.00006 0.00007 0.00002 2.72649 2.75151 3.16317 3.23543 2.32949 2.29013 2.52937 2.71761 2.52039 2.72934 2.68226 1.93006 2.57826 2.76354 2.75593 2.61262 1.94160 2.66011 2.63327 1.90928 2.51969 2.52607 2.51682 2.53083 2.66931 2.64273 2.84255 2.64421 2.62633 2.04301 2.62767 2.04742 2.63302 2.04807 2.04731 2.06359 2.05454 2.07038 2.07055 2.06878 2.05082 2.63404 2.62827 2.03874 2.06234 2.05595 2.06307 2.05507 2.06277 2.05968 2.13273 1.86011 1.94054 1.90794 1.76790 1.83393 2.06344 2.06906 2.10483 1.95603 1.98986 2.04139 2.18460 1.99539 2.13651 1.95393 1.99485 2.23658 1.95233 1.97849 2.01637 2.03196 2.10220 2.09175 2.08923 2.08840 2.07073 2.11898 2.12040 2.07867 2.08304 2.10318 2.07222 2.10771 2.11862 2.07535 2.08920 2.09880 2.08482 2.09933 2.08434 2.09614 2.10263 1.89747 1.91732 1.92994 1.91585 1.90788 1.89539 1.90350 1.92738 1.94877 1.89191 1.89371 1.89742 2.18845 2.10304 1.99168 2.00344 2.06644 2.21324 2.07975 2.05144 2.15190 2.08090 2.06667 2.13562 2.01620 2.13343 2.13355 1.93441 1.83193 1.93300 1.92858 1.90704 1.92822 1.82938 1.92857 1.94500 1.92330 1.92572 1.91080 -2.81221 -0.39352 1.13393 -2.73056 -0.75136 1.66733 1.23572 -2.57977 -2.75568 -0.28798 -0.76993 1.69776 -0.00807 -3.13506 -1.05235 -3.13470 1.06730 0.04548 -3.09475 3.13202 1.06040 -1.06820 2.15466 -0.98210 -0.25118 2.89525 -0.00392 -3.09524 -2.75269 0.43917 2.72426 0.62749 -1.46430 -0.76789 -2.86465 1.32674 1.92532 -2.28062 -0.16729 -0.83249 1.24476 -2.92510 -0.53474 2.61081 -2.98828 0.15727 2.57063 -0.57472 -0.03218 3.10567 -2.57464 0.55550 0.02160 -3.13144 3.10684 -0.02217 3.14154 -0.01554 -3.07828 0.05032 3.10136 -0.04166 0.06994 3.10491 -3.07647 -0.04150 3.13420 -0.02018 -0.00260 3.12621 0.67659 -2.51406 -2.35535 0.73719 0.05581 -3.08031 3.08883 -0.04729 0.03407 -3.13131 -3.09447 0.02334 -0.02518 3.12969 3.11090 -0.01742 -0.02037 3.10789 -3.13798 -0.00972 -3.13581 0.00382 0.02104 -3.12252 -3.13381 0.00974 0.00919 -3.13044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.001574 0.000401 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.526491e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 4 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 19 20 21 21 21 22 22 22 25 26 27 28 28 28 29 29 29 2 3 8 10 16 23 25 28 26 29 14 30 16 21 22 23 35 23 24 49 24 25 24 26 15 17 16 18 19 31 20 32 20 33 34 36 37 38 39 40 41 27 27 42 43 44 45 46 47 48 1.4428 1.456 1.6739 1.7121 1.2327 1.2119 1.3385 1.438 1.3337 1.4443 1.4195 1.0214 1.3644 1.4625 1.4585 1.3826 1.0274 1.4077 1.3935 1.0103 1.3333 1.3367 1.3318 1.3392 1.4126 1.3985 1.5042 1.3993 1.3898 1.0811 1.3905 1.0835 1.3933 1.0838 1.0834 1.092 1.0872 1.0956 1.0957 1.0947 1.0852 1.3939 1.3908 1.0789 1.0913 1.088 1.0917 1.0875 1.0916 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 25 26 1 1 14 16 16 21 1 1 23 23 23 24 24 24 8 8 15 14 14 16 4 4 9 14 14 19 15 15 20 17 17 20 18 18 19 9 9 9 36 36 37 9 9 9 39 39 40 5 5 10 11 11 12 6 6 12 7 7 13 25 25 26 6 6 6 43 43 44 7 7 7 46 46 47 1 1 1 1 1 1 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 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 3 8 10 8 10 10 28 29 14 30 30 21 22 22 23 35 35 24 49 49 25 26 15 17 17 16 18 18 9 15 15 19 31 31 20 32 32 20 33 33 19 34 34 36 37 38 37 38 38 39 40 41 40 41 41 10 11 11 12 13 13 12 27 27 13 27 27 26 42 42 43 44 45 44 45 45 46 47 48 47 48 48 122.1954 106.5796 111.1842 109.3146 101.2938 105.0772 118.2259 118.5479 120.5855 112.0682 113.9994 116.9565 125.1597 114.3269 122.4147 111.952 114.2988 128.1529 111.8665 113.3623 115.5322 116.4242 120.4485 119.8445 119.7065 119.6571 118.639 121.4126 121.4842 119.1036 119.3506 120.5047 118.7266 120.7646 121.3916 118.9081 119.6995 120.2494 119.4523 120.2841 119.4244 120.0965 120.4746 108.7116 109.8498 110.5757 109.7703 109.321 108.6019 109.0612 110.4313 111.6556 108.4041 108.4994 108.7133 125.3891 120.4964 114.1142 114.7882 118.4013 126.8067 119.1605 117.5392 123.2946 119.2252 118.4128 122.362 115.5183 122.2376 122.244 110.8362 104.9638 110.7534 110.4976 109.2645 110.4754 104.8174 110.5012 111.4412 110.1956 110.3331 109.4798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 8 8 28 28 25 25 25 29 29 26 26 26 1 1 30 30 21 21 22 22 16 16 16 22 22 22 16 16 16 21 21 21 1 1 35 35 24 24 49 49 23 23 49 49 25 25 24 24 26 26 24 24 8 8 17 17 8 8 15 15 14 14 18 18 14 14 16 16 14 14 31 31 15 15 32 32 17 17 33 33 6 6 12 12 7 7 13 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 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 25 25 25 25 26 26 26 8 8 8 8 8 8 10 10 10 10 10 10 25 25 28 28 28 26 26 29 29 29 14 14 14 14 16 16 16 16 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 24 24 26 26 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 27 27 27 27 27 27 27 14 30 14 30 14 30 23 35 23 35 23 35 12 27 43 44 45 13 27 46 47 48 15 17 15 17 4 15 4 15 36 37 38 36 37 38 39 40 41 39 40 41 5 11 5 11 5 10 5 10 12 13 12 13 11 13 6 27 11 12 7 27 16 18 16 18 19 31 19 31 4 9 4 9 20 32 20 32 20 33 20 33 19 34 19 34 18 34 18 34 26 42 26 42 25 42 25 -161.1176 -22.5765 64.9807 -156.4782 -43.0385 95.5026 70.7968 -147.8072 -157.8954 -16.4993 -44.1226 97.2734 -0.4452 -179.6069 -60.2951 -179.6057 61.1531 2.6055 -177.3142 179.443 60.7472 -61.2135 123.4361 -56.2963 -14.3702 165.8975 -0.2274 -177.3486 -157.6724 25.2063 156.1516 36.022 -83.8303 -43.9779 -164.1076 76.0401 110.3043 -130.672 -9.5889 -47.6584 71.3652 -167.5516 -30.6317 149.5925 -171.2157 9.0084 147.3064 -32.9056 -1.8578 177.9301 -147.5426 31.7958 1.2469 -179.4147 178.0092 -1.2639 179.9931 -0.8962 -176.3719 2.8779 177.7005 -2.3831 4.0047 177.8949 -176.2626 -2.3724 179.5834 -1.147 -0.151 179.1186 38.7289 -144.0807 -134.9872 42.2032 3.1921 -176.4922 176.9704 -2.7139 1.9511 -179.4164 -177.3035 1.329 -1.4405 179.3224 178.2413 -0.9957 -1.1662 178.0679 -179.7872 -0.5531 -179.6657 0.2193 1.2101 -178.9048 -179.56 0.555 0.523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 795 A 766 A 766 1218 795 111 111 3372.3857618273 49 49 49 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 -0.0719943578 0.000000 1.442791 0.000000 1.456047 2.537782 0.000000 4.146833 4.345439 5.291053 0.000000 3.101709 3.265692 4.398551 3.517208 0.000000 7.652764 8.834029 7.795467 7.990652 6.657069 0.000000 5.239073 6.588729 4.536677 7.706399 6.287099 4.674546 0.000000 1.673918 2.502386 2.556243 2.755032 3.202158 7.442177 5.651605 0.000000 5.196464 5.611415 6.341602 2.266714 3.289614 6.533096 7.530694 4.094566 0.000000 1.712100 2.607342 2.455153 4.619567 2.306675 6.354096 4.460085 2.687798 4.884424 0.000000 3.900124 4.675792 4.641295 5.000237 2.276301 4.603956 4.644747 4.160796 4.139870 2.341628 0.000000 5.628974 6.687501 5.998810 6.267022 4.409575 2.306943 4.064055 5.585684 4.969266 4.202640 2.297291 0.000000 3.999910 5.221596 3.955240 6.118117 4.139983 4.049547 2.305782 4.420614 5.673123 2.699638 2.341167 2.383157 0.000000 2.689779 3.806206 3.200418 2.908470 3.564790 6.340024 4.960671 1.419472 3.678766 3.057363 3.866985 4.737508 3.845584 0.000000 3.796793 4.717317 4.532312 2.363448 3.511401 5.907567 5.658428 2.458135 2.477094 3.796033 3.806588 4.421755 4.290108 1.412556 0.000000 4.204262 4.700604 5.281325 1.232718 3.140858 6.803809 6.958352 2.878738 1.364399 4.258069 4.156492 5.158777 5.297493 2.522008 1.504174 0.000000 3.226758 4.565728 3.097626 4.258694 4.629674 6.023981 3.982059 2.438512 4.861061 3.510764 4.356000 4.746669 3.517299 1.398463 2.430816 3.804521 0.000000 4.965563 6.022903 5.471365 3.525749 4.580579 5.117587 5.534346 3.723363 3.026430 4.747846 4.292389 4.145529 4.446340 2.418245 1.399261 2.532673 2.776717 0.000000 4.536807 5.894654 4.360325 4.996210 5.452444 5.217967 3.793896 3.714330 5.142730 4.496873 4.744160 4.447967 3.673424 2.420825 2.804095 4.306705 1.389797 2.403854 0.000000 5.273799 6.525861 5.411863 4.705411 5.443178 4.718241 4.678005 4.221255 4.388178 5.045933 4.729111 4.149766 4.160940 2.801885 2.432769 3.814933 2.413290 1.390500 1.393339 0.000000 6.036214 6.131401 7.319731 2.683053 3.871797 7.787525 8.901519 5.003597 1.462463 5.831140 5.158239 6.195699 6.946385 4.886809 3.804729 2.410280 6.167736 4.431575 6.552508 5.812146 0.000000 5.621622 6.194332 6.667935 3.599625 3.358190 5.345872 7.035039 4.791316 1.458459 4.864290 3.445699 3.868419 5.085585 4.171112 2.994069 2.506094 5.119014 3.130593 5.169290 4.310651 2.454221 0.000000 2.716707 3.314714 3.740013 4.147217 1.211870 5.868996 5.117285 3.100075 3.882924 1.382565 1.407655 3.593891 2.963684 3.245198 3.443941 3.594939 4.003865 4.352858 4.773486 4.936965 4.766660 3.692183 0.000000 4.399553 5.463263 4.754770 5.705912 3.539998 3.492620 3.496300 4.592737 4.827189 2.915329 1.393475 1.333343 1.331843 3.960047 3.979557 4.747831 4.007103 4.085337 4.070857 4.124138 6.047770 4.014171 2.519282 0.000000 6.388175 7.586194 6.496074 7.165092 5.622219 1.338494 3.578415 6.310623 5.952886 5.076068 3.510556 1.336722 2.711148 5.300201 5.071407 6.041868 4.970729 4.510909 4.361411 4.115548 7.262237 4.891578 4.719025 2.258549 0.000000 5.024826 6.344337 4.694936 7.019722 5.415560 3.575653 1.333733 5.305439 6.531866 3.941713 3.547741 2.730428 1.339249 4.511467 4.938792 6.142843 3.807613 4.763199 3.552235 4.101145 7.893123 5.881549 4.267228 2.270441 2.355342 0.000000 6.190649 7.501018 5.985574 7.555879 6.115774 2.336598 2.340627 6.240617 6.714028 5.038313 4.069380 2.403193 2.392079 5.244271 5.346098 6.534093 4.579381 4.832029 3.940713 4.100155 8.095281 5.857267 5.062870 2.676913 1.393878 1.390829 0.000000 8.197060 9.245431 8.567149 7.994219 6.663030 1.438049 5.945415 7.893648 6.220336 6.842616 4.778707 2.671825 4.904526 6.838847 6.155214 6.772829 6.788540 5.383543 6.059714 5.315587 7.309533 4.879876 6.084113 4.004861 2.383325 4.738045 3.654714 0.000000 4.479263 5.742900 3.525365 7.603937 6.105110 5.949533 1.444263 5.205084 7.786850 3.964082 4.840262 4.921182 2.680249 4.854174 5.838837 7.052466 3.934609 6.031975 4.210553 5.319711 9.075390 7.489009 4.953513 4.011938 4.742413 2.388688 3.663270 7.123135 0.000000 2.264925 2.547279 3.408372 1.972707 2.987652 7.936017 6.572427 1.021367 3.620059 3.192810 4.435713 6.014003 5.140138 2.058504 2.580372 2.426050 3.307943 3.962188 4.469895 4.735009 4.291809 4.542751 3.278051 5.095411 6.867067 6.111477 6.964757 8.222878 6.166562 0.000000 3.007405 4.356353 2.423549 4.937530 5.085488 6.690186 3.814480 2.639799 5.779546 3.555283 4.855375 5.392170 3.729555 2.139591 3.403612 4.659232 1.081118 3.857379 2.153481 3.397064 7.021311 6.069013 4.381772 4.498324 5.559120 3.970018 4.953656 7.568730 3.427534 3.627298 0.000000 5.871644 6.822920 6.490422 3.783942 5.017706 5.174296 6.388720 4.596221 2.782462 5.559183 4.762014 4.426837 5.206293 3.397637 2.144183 2.728165 3.859679 1.083452 3.385755 2.144806 4.083322 2.779273 4.948400 4.626902 4.811007 5.507450 5.361887 5.182578 6.995853 4.659343 4.939990 0.000000 5.205598 6.610034 4.748381 6.055028 6.371470 5.334276 3.423851 4.578694 6.206176 5.156693 5.453924 4.903061 3.966677 3.398067 3.887834 5.390374 2.141813 3.389659 1.083786 2.153837 7.625978 6.147759 5.580690 4.583025 4.539638 3.495245 3.827807 6.361612 3.940148 5.413419 2.475837 4.285840 0.000000 6.326298 7.595969 6.396403 5.620616 6.359553 4.435265 5.016727 5.304516 5.066184 5.998947 5.435907 4.419633 4.756036 3.885188 3.410852 4.680411 3.396900 2.148970 2.155520 1.083391 6.464525 4.824468 5.832641 4.674309 4.118742 4.448489 4.125358 5.043684 5.870661 5.800338 4.296321 2.470630 2.489344 0.000000 2.302634 3.426279 2.451198 5.309807 3.157135 5.783261 3.459411 3.212410 5.430361 1.027443 2.411980 3.791244 1.856679 3.251502 4.060126 4.812439 3.292983 4.768200 4.108575 4.791358 6.522449 5.239363 2.033762 2.469360 4.458963 3.020670 4.219619 6.451476 2.991878 3.911307 3.248195 5.636917 4.599544 5.661842 0.000000 7.021853 7.166302 8.278106 3.698898 4.671395 7.814300 9.479197 5.999633 2.087076 6.668208 5.676686 6.433326 7.513689 5.739108 4.533068 3.280361 6.941021 4.891915 7.157619 6.256904 1.091990 2.585152 5.509042 6.497090 7.464574 8.391709 8.428720 7.156503 9.782513 5.342282 7.856919 4.325012 8.205124 6.762554 7.294963 0.000000 6.226566 6.234509 7.492651 2.384664 4.491874 8.605060 9.431214 5.037085 2.097771 6.310858 5.963236 7.043126 7.594474 5.021679 4.014160 2.552688 6.331009 4.709148 6.780551 6.086814 1.087219 3.367908 5.405950 6.818019 8.050454 8.516672 8.783045 8.204047 9.526866 4.223452 7.146068 4.395985 7.858166 6.765513 7.037884 1.782597 0.000000 5.796695 5.694356 7.170536 3.002255 3.365313 8.094655 9.006700 5.023051 2.113126 5.531277 4.936384 6.297828 6.924605 5.150970 4.275123 2.888619 6.479094 5.091408 7.019075 6.427656 1.095582 2.855641 4.423042 6.018990 7.477188 7.997791 8.308367 7.616420 9.069720 4.259103 7.235248 4.890926 8.089631 7.157659 6.320726 1.784489 1.772644 0.000000 5.707674 6.115904 6.846227 4.074293 2.985647 5.636125 7.332399 5.144245 2.090780 4.780733 3.189624 3.956676 5.200751 4.753695 3.767135 3.144639 5.748664 4.098944 5.934442 5.213961 2.615249 1.095679 3.459051 4.031740 5.143237 6.137294 6.176248 5.067430 7.711730 4.840457 6.607167 3.853668 6.894500 5.763621 5.239186 2.709928 3.665238 2.601469 0.000000 6.672222 7.272418 7.668004 4.339360 4.438901 5.356374 7.675847 5.754225 2.107194 5.910352 4.341417 4.302643 5.846652 5.008468 3.715305 3.268908 5.854811 3.501171 5.692347 4.630132 2.814812 1.094737 4.746961 4.731854 5.171304 6.488429 6.247177 4.682693 8.273287 5.502545 6.862851 2.826029 6.619799 4.925036 6.212954 2.523565 3.680305 3.412028 1.776613 0.000000 5.168429 5.959240 6.045433 3.853390 3.283663 4.446233 5.985577 4.422665 2.114956 4.290624 2.790594 2.920634 4.112077 3.607595 2.557114 2.652732 4.346151 2.516595 4.290049 3.491587 3.387736 1.085245 3.249272 3.079631 3.885511 4.826062 4.788763 4.197535 6.514997 4.409580 5.296720 2.402864 5.214836 4.015451 4.488091 3.640604 4.197893 3.743495 1.769985 1.771593 0.000000 7.072101 8.423942 6.724056 8.422765 7.173539 2.602729 2.614083 7.081672 7.603917 6.020732 5.147943 3.380382 3.372928 6.022024 6.139708 7.401722 5.192067 5.477191 4.370871 4.550557 9.008796 6.754214 6.119793 3.755727 2.170520 2.167819 1.078853 4.036698 4.053045 7.848137 5.504021 5.971638 4.011754 4.363308 5.156600 9.306244 9.666226 9.285490 7.138857 7.049500 5.687104 0.000000 8.211659 9.159251 8.651026 8.213002 6.452749 2.091764 6.187286 8.078462 6.394657 6.726296 4.526170 2.657834 4.923004 7.168456 6.535518 7.022005 7.220481 5.962458 6.662889 6.018100 7.377446 4.987354 5.895629 3.919747 2.699458 4.936780 4.009706 1.091340 7.262669 8.367888 7.948524 5.804787 7.015930 5.892343 6.379617 7.222516 8.346155 7.535782 4.935101 4.882631 4.387894 4.516728 0.000000 9.237947 10.309973 9.564493 8.894413 7.727727 2.014849 6.689371 8.880235 7.069920 7.910467 5.866592 3.731918 5.882684 7.765846 7.037825 7.663664 7.649793 6.139449 6.797768 5.989309 8.120952 5.738493 7.167061 5.059992 3.241390 5.567010 4.351024 1.087966 7.950756 9.211604 8.438386 5.842447 7.010050 5.547096 7.489971 7.872204 8.996341 8.491269 5.969448 5.388392 5.122001 4.500461 1.790595 0.000000 7.808332 8.813957 8.302337 7.138570 6.137176 2.091055 6.186326 7.325012 5.279893 6.566166 4.514677 2.662406 4.940133 6.249430 5.400193 5.908582 6.349644 4.600033 5.648701 4.732606 6.348955 3.954914 5.702145 3.926687 2.704215 4.941752 4.008629 1.091739 7.280501 7.562735 7.228121 4.262579 6.097862 4.501870 6.302628 6.157333 7.219586 6.738248 4.259089 3.655663 3.353440 4.509080 1.780200 1.790683 0.000000 5.252576 6.479964 4.101474 8.445160 7.135793 6.691851 2.017894 5.963370 8.747977 4.949398 5.926770 5.898271 3.738028 5.628068 6.678414 7.946738 4.566612 6.813983 4.766789 5.968648 10.050766 8.495692 6.004685 5.065566 5.571175 3.241864 4.357711 7.949039 1.087499 6.957860 3.912018 7.797006 4.287582 6.441116 4.016559 10.772301 10.451579 10.074833 8.763661 9.255841 7.510223 4.516038 8.140869 8.706596 8.152269 0.000000 4.493598 5.600641 3.661759 7.888837 5.923217 6.170140 2.093250 5.496111 7.998846 3.757463 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4.550497 4.436367 5.799613 4.849495 5.664101 4.673258 6.085448 5.669404 3.409370 5.042514 5.591467 4.436930 2.404773 3.674884 2.399184 5.607984 4.093631 5.507740 4.075345 6.883134 5.596716 5.533591 0.000000 C16H20N6O6S 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 0 404.27279999999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;8;9;10;11;12;13;2;3;4;5;6;7;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.125,-2.2188,-.4815;-3.344,-2.3473,-1.2426;-1.446,-3.3702,.0959;-3.5457,1.4158,.9211;-1.8716,.4617,-2.0214;4.365,1.8211,-.1311;3.0102,-2.6109,.4797;-2.4289,-1.0947,.721;-2.066,2.941,.132;-.8744,-1.5318,-1.4276;.4015,.358,-1.9604;2.3876,1.0939,-1.0708;1.7248,-1.1779,-.7896;-1.3585,-.4435,1.3882;-1.2758,.9665,1.4021;-2.377,1.7829,.7829;-.3754,-1.2018,2.0318;-.2296,1.57,2.1087;.6832,-.5787,2.6818;.7544,.8118,2.7336;-3.1818,3.7236,-.3983;-.7774,3.2389,-.4827;-.8806,-.2039,-1.8127;1.5584,.0638,-1.2416;3.4825,.8384,-.3477;2.8128,-1.3987,-.0405;3.7532,-.4069,.217;4.096,3.1143,-.6997;2.0668,-3.6586,.166;-3.2062,-.477,.4814;-.4621,-2.2794,2.0236;-.1943,2.6511,2.1704;1.4407,-1.1832,3.1669;1.5612,1.3013,3.2659;.0506,-1.8901,-1.1602;-2.8648,4.7639,-.4961;-4.0314,3.66,.2772;-3.4865,3.3437,-1.3797;-.894,3.2467,-1.5721;-.4217,4.2246,-.166;-.0284,2.4981,-.2219;4.6341,-.5896,.8123;4.0327,3.0545,-1.7876;4.9391,3.7336,-.4007;3.1633,3.5234,-.3065;2.4415,-4.5357,.6885;2.0431,-3.8422,-.9097;1.0645,-3.4096,.5144;.358,1.3174,-2.2743; 0.2093627 0.1623997 0.1213270 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= 766 RedAO= T EigKep= 1.51D-06 NBF= 766 NBsUse= 764 1.00D-06 EigRej= 7.46D-07 NBFU= 764 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= 787 787 787 787 787 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1800.25607584997 -1800.25607585043 -0.000000000462 -1800.25607585 2 1.794349269551e+03 -1.096528645795e+04 3.998367345075e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773588221 LenY= 3772955401 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15163 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 147 IRICut= 367 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.64% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 7.25D-14 1.00D-09 XBig12= 3.24D+02 6.52D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 7.25D-14 1.00D-09 XBig12= 1.12D+02 1.33D+00. 147 vectors produced by pass 2 Test12= 7.25D-14 1.00D-09 XBig12= 8.90D-01 5.67D-02. 147 vectors produced by pass 3 Test12= 7.25D-14 1.00D-09 XBig12= 5.00D-03 4.40D-03. 147 vectors produced by pass 4 Test12= 7.25D-14 1.00D-09 XBig12= 1.57D-05 2.85D-04. 136 vectors produced by pass 5 Test12= 7.25D-14 1.00D-09 XBig12= 2.76D-08 1.18D-05. 63 vectors produced by pass 6 Test12= 7.25D-14 1.00D-09 XBig12= 3.50D-11 4.11D-07. 5 vectors produced by pass 7 Test12= 7.25D-14 1.00D-09 XBig12= 4.80D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 939 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.005 9.241 298.941 35.522 -16.946 206.875 454.695 18.013 471.416 79.486 -33.406 334.707 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT211505S 2022-03-25T17:12:16.000 -89.10142 -19.19228 -19.19080 -19.13531 -19.13524 -19.12376 -19.10214 -14.38191 -14.36873 -14.36240 -14.36136 -14.34376 -14.34007 -10.34016 -10.32131 -10.30901 -10.30778 -10.29046 -10.24831 -10.24726 -10.23948 -10.22244 -10.21252 -10.20536 -10.20445 -10.20078 -10.19852 -10.19739 -10.19600 -8.15997 -6.12322 -6.12205 -6.12180 -1.15305 -1.11959 -1.11419 -1.09322 -1.05726 -1.03684 -1.03509 -0.96703 -0.95914 -0.95146 -0.93517 -0.91895 -0.87672 -0.82226 -0.79044 -0.77162 -0.76479 -0.73897 -0.72798 -0.71910 -0.71359 -0.69170 -0.65894 -0.65077 -0.64251 -0.61303 -0.59575 -0.59080 -0.58113 -0.57183 -0.55162 -0.54515 -0.53492 -0.53280 -0.52241 -0.51980 -0.51012 -0.50008 -0.49880 -0.49654 -0.49286 -0.48677 -0.48113 -0.47287 -0.46698 -0.46290 -0.45646 -0.45504 -0.44591 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4.43421 4.60227 4.67888 4.74492 4.83189 4.84780 4.89112 4.97155 4.99723 5.02209 5.04315 5.04980 5.06139 5.07285 5.12717 5.14102 5.16831 5.17906 5.20941 5.26373 5.27269 5.28776 5.34675 5.37591 5.40702 5.76257 5.81983 5.83004 5.85212 8.19974 17.35202 17.43245 17.55650 23.64393 23.73602 23.85399 23.86846 23.89075 23.89834 23.91481 23.92283 23.93350 23.95986 23.97594 24.01135 24.04872 24.08072 24.08758 24.17568 35.53639 35.55397 35.58315 35.60389 35.68111 35.71192 49.87904 49.92774 49.93889 49.96771 50.03185 50.04035 189.31217 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 49 S O O O O O O N N N N N N 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 H 0.508883 0.001466 -0.205179 -0.252248 -0.178044 -0.119283 -0.118306 -0.371568 0.086168 -0.330210 -0.101843 -0.105610 -0.111872 0.024586 1.270613 -0.937396 -0.514113 -0.495448 -0.267329 -0.198488 -0.219395 -0.485794 0.083897 -0.056812 0.129988 0.313086 -0.553982 -0.212631 -0.227772 0.339902 0.172836 0.138574 0.134924 0.127561 0.349651 0.135305 0.174169 0.175480 0.153748 0.158981 0.163157 0.141669 0.164977 0.165394 0.159082 0.165636 0.167505 0.186645 0.269440 -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 N C C C C C C C C C C C C C C C C 0.508883 0.001466 -0.205179 -0.252248 -0.178044 -0.119283 -0.118306 -0.031666 0.086168 0.019441 0.167597 -0.105610 -0.111872 0.024586 1.270613 -0.937396 -0.341276 -0.356874 -0.132405 -0.070928 0.265559 -0.009908 0.083897 -0.056812 0.129988 0.313086 -0.412313 0.276822 0.292015 0.00000 3.09260402e+00 2.11728495e+00 2.84905522e-01 2.88004848e+02 9.24064477e+00 2.98941052e+02 3.55224622e+01 -1.69464759e+01 2.06874511e+02 -3.9066 -1.6649 -0.0010 -0.0008 -0.0007 4.1795 17.0425 20.1508 44.6253 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0339 20.1399 44.6238 60.9559 69.1468 72.0470 86.9090 93.1255 101.0536 115.7239 122.5176 127.3008 136.2433 137.5799 151.1747 174.3367 181.9668 183.7742 202.6938 219.2363 225.0446 230.3662 237.6937 254.5292 265.1293 275.1262 298.1742 325.3509 332.7251 346.6291 354.1669 370.2490 383.7096 411.3400 426.6640 438.6922 443.4413 497.8763 517.0014 532.8365 541.7046 567.1015 601.2457 627.4285 630.2233 645.3710 667.2624 688.0618 690.8689 699.1161 710.5172 721.8496 737.2970 739.6012 764.8547 778.3500 788.2795 800.7508 805.8129 831.0120 853.8827 881.5442 888.9890 908.5223 938.9232 939.8728 985.2027 996.0695 1007.9770 1008.3289 1028.1805 1067.8929 1076.9570 1080.6525 1089.3876 1114.8359 1123.0330 1123.9650 1144.3409 1163.3399 1164.0732 1172.6229 1189.0442 1199.2057 1217.9604 1220.0475 1224.0699 1236.7050 1249.6994 1280.2054 1294.4140 1320.4724 1321.0019 1343.9081 1375.1161 1405.3732 1412.4555 1430.6353 1444.7965 1447.3353 1475.3980 1478.2935 1481.6055 1486.1370 1487.6295 1493.8128 1496.8609 1498.6845 1508.1244 1512.3733 1515.6271 1522.9730 1527.4137 1532.8449 1544.7520 1603.9949 1613.9092 1638.7109 1640.9782 1678.0181 1781.0907 3007.3234 3020.9158 3040.8879 3049.8514 3053.5397 3086.8701 3113.0969 3131.5421 3150.4997 3152.2354 3159.7914 3167.7613 3170.8431 3180.7370 3193.4291 3215.2122 3239.8459 3302.1750 3441.6972 3617.5924 5.6818 5.5855 5.0680 4.4173 5.2752 6.4908 3.8112 3.4738 9.7240 7.7600 2.5213 3.5406 3.2545 1.7374 6.4646 3.2179 1.8332 1.4313 2.6780 2.3779 4.4032 4.5466 3.3345 4.4957 2.9451 6.6045 2.0859 3.9301 5.3675 5.0494 4.5034 4.8314 6.3668 6.8644 3.6451 7.3163 3.3160 8.6903 6.9218 5.4621 4.5177 4.8039 4.6608 5.1641 5.7839 5.7552 1.8008 3.3815 2.2054 3.2969 9.3110 3.2560 5.8572 2.3729 2.9799 1.4905 3.1545 4.5459 4.2397 2.3914 2.3725 3.9508 2.7845 1.5404 4.7675 4.4603 1.3748 5.7964 9.4877 1.3119 7.3817 2.6126 2.0835 1.5079 2.1540 3.2495 1.3021 6.1229 1.8196 1.2853 1.4034 1.2678 1.6476 1.1246 2.0372 1.8526 2.4656 2.8376 2.8106 3.7995 3.0550 3.0864 6.4955 4.3801 2.4038 2.0630 2.3963 1.9268 1.1691 1.8603 1.5758 1.3986 1.7727 1.0775 1.1183 1.1003 1.1407 1.1408 1.0551 1.1678 1.4058 1.8597 2.3497 1.3398 1.7261 8.0699 5.2079 6.5294 5.8172 7.6924 7.6475 1.0408 1.0422 1.0302 1.0315 1.1032 1.0982 1.1070 1.1044 1.1058 1.0998 1.1072 1.0929 1.0880 1.0907 1.0963 1.0933 1.0941 1.0793 1.0770 1.0760 0.0010 0.0013 0.0059 0.0097 0.0149 0.0199 0.0170 0.0177 0.0585 0.0612 0.0223 0.0338 0.0356 0.0194 0.0870 0.0576 0.0358 0.0285 0.0648 0.0673 0.1314 0.1422 0.1110 0.1716 0.1220 0.2945 0.1093 0.2451 0.3501 0.3575 0.3328 0.3902 0.5523 0.6843 0.3910 0.8296 0.3842 1.2692 1.0901 0.9137 0.7811 0.9103 0.9927 1.1978 1.3535 1.4123 0.4724 0.9432 0.6202 0.9494 2.7695 0.9996 1.8760 0.7648 1.0271 0.5320 1.1549 1.7174 1.6220 0.9730 1.0192 1.8089 1.2966 0.7491 2.4763 2.3214 0.7862 3.3884 5.6795 0.7859 4.5978 1.7554 1.4238 1.0375 1.5061 2.3795 0.9676 4.5574 1.4039 1.0249 1.1205 1.0271 1.3724 0.9528 1.7806 1.6248 2.1767 2.5570 2.5862 3.6689 3.0158 3.1708 6.6784 4.6609 2.6781 2.4007 2.8167 2.3236 1.4378 2.2960 2.0210 1.8008 2.2927 1.4022 1.4581 1.4466 1.5059 1.5097 1.4139 1.5737 1.9026 2.5414 3.2297 1.8548 2.4268 12.2328 7.9923 10.3306 9.2293 12.7615 14.2937 5.5460 5.6037 5.6126 5.6532 6.0604 6.1657 6.3209 6.3813 6.4667 6.4387 6.5132 6.4615 6.4452 6.5017 6.5873 6.6589 6.7664 6.9340 7.5162 8.2966 0.3788 0.1522 0.3005 0.8891 1.0878 0.7514 6.2359 1.7720 2.3323 6.6322 0.5011 1.0220 0.3439 0.3245 1.7826 0.3286 2.2972 0.2839 7.7893 2.9026 3.9566 4.1904 4.9510 0.6848 0.6317 1.3549 3.2692 0.4143 3.6894 1.4624 8.0636 4.1472 8.6949 7.7047 4.0950 1.4177 4.6623 87.6842 5.6785 32.2516 1.4489 13.2925 55.2888 20.8113 20.2850 7.2131 53.6115 21.2492 45.7967 6.6914 6.2823 20.5188 3.8686 35.8807 153.2748 62.4696 42.8353 9.5193 1.9831 64.2361 4.5005 71.3543 43.0615 11.4574 11.5081 12.0330 9.9797 25.8506 9.0204 0.4646 19.9915 23.8780 13.0187 13.5843 32.1942 50.8422 26.0337 327.3985 29.8044 7.7959 16.5680 0.5409 102.9526 0.2737 87.1291 32.5189 142.6762 175.8051 219.4210 78.5021 9.6503 9.1233 37.8592 221.0326 81.2210 354.0828 147.5016 78.5401 3.1235 68.9588 109.7940 28.2228 17.4243 1.1606 17.1433 14.2888 60.2175 7.7371 3.9363 33.1760 43.3328 25.3798 25.4594 86.1275 254.4015 379.3942 8.3829 529.3324 129.1679 319.6920 412.9923 37.8122 48.6462 34.5476 23.6684 28.4395 22.3259 21.2899 8.7248 18.2491 3.1272 13.4398 6.0359 1.6248 4.6748 7.8062 0.7291 1.1558 443.1406 182.4700 47.4017 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 -0.01 0.10 0.04 -0.04 -0.04 -0.05 -0.06 -0.12 0.11 -0.01 -0.03 0.09 0.08 -0.01 -0.01 -0.01 0.17 -0.01 -0.01 -0.03 -0.03 -0.02 -0.04 -0.03 -0.06 -0.08 0.04 -0.04 -0.04 0.03 0.01 0.01 -0.05 0.01 0.07 -0.05 -0.01 0.12 -0.01 -0.02 -0.04 -0.09 0.04 0.09 -0.09 0.01 -0.03 -0.13 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 orthosulfamuron CONF435 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 49 32 16 16 16 16 16 16 14 14 14 14 14 14 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 2 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 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 795 A 766 A 766 1218 795 111 111 3372.3857618273 49 49 49 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 -0.0719943578 0.000000 1.442791 0.000000 1.456047 2.537782 0.000000 4.146833 4.345439 5.291053 0.000000 3.101709 3.265692 4.398551 3.517208 0.000000 7.652764 8.834029 7.795467 7.990652 6.657069 0.000000 5.239073 6.588729 4.536677 7.706399 6.287099 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4.195867 7.090547 3.325244 4.556255 4.954246 2.667702 3.928367 5.041349 6.235205 3.041393 5.386313 3.585631 4.779277 8.351441 6.970595 4.413078 3.923246 4.963382 2.721737 4.041462 7.295591 1.089945 5.180744 2.425993 6.407721 3.483423 5.478093 2.478113 9.125082 8.717973 8.360973 7.245428 7.807227 6.052904 4.558859 7.476209 8.177682 7.290054 1.787281 1.781294 0.000000 4.678097 5.310292 5.553913 5.045694 2.401535 4.572018 5.481777 4.749481 3.781845 3.217674 1.010339 2.370209 3.209226 4.411514 4.038371 4.128423 5.042537 4.429414 5.316400 5.048981 4.673284 2.862037 2.015358 2.019686 3.701859 4.288727 4.550497 4.436367 5.799613 4.849495 5.664101 4.673258 6.085448 5.669404 3.409370 5.042514 5.591467 4.436930 2.404773 3.674884 2.399184 5.607984 4.093631 5.507740 4.075345 6.883134 5.596716 5.533591 0.000000 C16H20N6O6S 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 0 404.27279999999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;8;9;10;11;12;13;2;3;4;5;6;7;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.125,-2.2188,-.4815;-3.344,-2.3473,-1.2426;-1.446,-3.3702,.0959;-3.5457,1.4158,.9211;-1.8716,.4617,-2.0214;4.365,1.8211,-.1311;3.0102,-2.6109,.4797;-2.4289,-1.0947,.721;-2.066,2.941,.132;-.8744,-1.5318,-1.4276;.4015,.358,-1.9604;2.3876,1.0939,-1.0708;1.7248,-1.1779,-.7896;-1.3585,-.4435,1.3882;-1.2758,.9665,1.4021;-2.377,1.7829,.7829;-.3754,-1.2018,2.0318;-.2296,1.57,2.1087;.6832,-.5787,2.6818;.7544,.8118,2.7336;-3.1818,3.7236,-.3983;-.7774,3.2389,-.4827;-.8806,-.2039,-1.8127;1.5584,.0638,-1.2416;3.4825,.8384,-.3477;2.8128,-1.3987,-.0405;3.7532,-.4069,.217;4.096,3.1143,-.6997;2.0668,-3.6586,.166;-3.2062,-.477,.4814;-.4621,-2.2794,2.0236;-.1943,2.6511,2.1704;1.4407,-1.1832,3.1669;1.5612,1.3013,3.2659;.0506,-1.8901,-1.1602;-2.8648,4.7639,-.4961;-4.0314,3.66,.2772;-3.4865,3.3437,-1.3797;-.894,3.2467,-1.5721;-.4217,4.2246,-.166;-.0284,2.4981,-.2219;4.6341,-.5896,.8123;4.0327,3.0545,-1.7876;4.9391,3.7336,-.4007;3.1633,3.5234,-.3065;2.4415,-4.5357,.6885;2.0431,-3.8422,-.9097;1.0645,-3.4096,.5144;.358,1.3174,-2.2743; 0.2093627 0.1623997 0.1213270 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= 766 RedAO= T EigKep= 1.51D-06 NBF= 766 NBsUse= 764 1.00D-06 EigRej= 7.46D-07 NBFU= 764 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= 787 787 787 787 787 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1800.25607585016 -1800.25607584999 0.000000000166 -1800.25607585 2 1.794349269572e+03 -1.096528645782e+04 3.998367344932e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773588221 LenY= 3772955401 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. PT2339.200S 2022-03-25T17:16:04.000 -89.10142 -19.19228 -19.19080 -19.13531 -19.13524 -19.12376 -19.10214 -14.38191 -14.36873 -14.36240 -14.36136 -14.34376 -14.34007 -10.34016 -10.32131 -10.30901 -10.30778 -10.29046 -10.24831 -10.24726 -10.23948 -10.22244 -10.21252 -10.20536 -10.20445 -10.20078 -10.19852 -10.19739 -10.19600 -8.15997 -6.12322 -6.12205 -6.12180 -1.15305 -1.11959 -1.11419 -1.09322 -1.05726 -1.03684 -1.03509 -0.96703 -0.95914 -0.95146 -0.93517 -0.91895 -0.87672 -0.82226 -0.79044 -0.77162 -0.76479 -0.73897 -0.72798 -0.71910 -0.71359 -0.69170 -0.65894 -0.65077 -0.64251 -0.61303 -0.59575 -0.59080 -0.58113 -0.57183 -0.55162 -0.54515 -0.53492 -0.53280 -0.52241 -0.51980 -0.51012 -0.50008 -0.49880 -0.49654 -0.49286 -0.48677 -0.48113 -0.47287 -0.46698 -0.46290 -0.45646 -0.45504 -0.44591 -0.44146 -0.42850 -0.42440 -0.42248 -0.41645 -0.40127 -0.39755 -0.39411 -0.38938 -0.38644 -0.38468 -0.38304 -0.37995 -0.37065 -0.36025 -0.35579 -0.34761 -0.33533 -0.33490 -0.32199 -0.31230 -0.30844 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0.30625 0.30803 0.31022 0.31279 0.31645 0.31738 0.31993 0.32402 0.32527 0.32762 0.32797 0.33086 0.33573 0.34035 0.34266 0.34450 0.34938 0.35180 0.35504 0.35885 0.35968 0.36557 0.36994 0.37134 0.37686 0.37802 0.38489 0.38784 0.38945 0.39194 0.39571 0.40257 0.40556 0.40773 0.40993 0.41082 0.41652 0.41831 0.42126 0.42433 0.42961 0.43361 0.43600 0.44024 0.44225 0.44954 0.45747 0.46404 0.46555 0.47257 0.47500 0.48137 0.48881 0.49160 0.50238 0.51112 0.51390 0.52017 0.52118 0.53086 0.53618 0.54457 0.55010 0.55321 0.55923 0.56216 0.56788 0.57114 0.57269 0.58320 0.58598 0.58957 0.59708 0.60186 0.60551 0.61306 0.61582 0.62669 0.62999 0.63692 0.63806 0.64554 0.65002 0.65717 0.66529 0.66906 0.67258 0.67848 0.68467 0.69028 0.69303 0.69434 0.70082 0.70305 0.70654 0.70742 0.71594 0.71897 0.72723 0.73002 0.73380 0.73725 0.74004 0.74210 0.75091 0.75344 0.75729 0.76499 0.76708 0.77283 0.77820 0.78403 0.78719 0.79207 0.79623 0.80419 0.81123 0.82093 0.83198 0.83699 0.83809 0.84679 0.85660 0.86079 0.86871 0.87005 0.88351 0.88939 0.89478 0.90326 0.91002 0.91572 0.92233 0.92642 0.93077 0.93988 0.94128 0.94457 0.96215 0.96438 0.97284 0.97686 0.98347 0.99122 0.99854 1.00404 1.00646 1.01486 1.02197 1.02611 1.03263 1.03518 1.04177 1.05030 1.05527 1.05842 1.06707 1.07006 1.07604 1.07896 1.09062 1.09946 1.10478 1.11729 1.12274 1.12500 1.12877 1.13797 1.15212 1.15811 1.16282 1.17004 1.17700 1.18292 1.19287 1.19399 1.19917 1.20634 1.20895 1.21538 1.22255 1.22788 1.23557 1.23834 1.24268 1.24879 1.25251 1.25598 1.26400 1.28748 1.29723 1.29871 1.30306 1.31356 1.31568 1.32737 1.33486 1.34577 1.35132 1.35349 1.35483 1.36667 1.37211 1.38502 1.39344 1.40354 1.41486 1.42071 1.43347 1.45102 1.45880 1.46884 1.47351 1.49364 1.50006 1.50386 1.50767 1.51488 1.51857 1.52294 1.53174 1.53812 1.54506 1.55207 1.55751 1.56796 1.57985 1.58148 1.58372 1.58882 1.59144 1.59731 1.60259 1.61580 1.62091 1.62431 1.62872 1.63588 1.64078 1.64774 1.65235 1.65935 1.66892 1.67704 1.68239 1.68612 1.69276 1.69663 1.70321 1.71161 1.71388 1.72459 1.72728 1.73669 1.75083 1.75507 1.75944 1.76808 1.77310 1.77497 1.77951 1.79349 1.79892 1.80178 1.80604 1.82171 1.82464 1.83029 1.83533 1.86145 1.86887 1.88173 1.89334 1.89614 1.90641 1.91032 1.91188 1.91571 1.92219 1.93276 1.94208 1.94902 1.96034 1.97075 1.97492 1.98287 1.98742 1.99820 2.00132 2.01052 2.01545 2.02156 2.02751 2.03222 2.05525 2.06004 2.06605 2.08195 2.09422 2.09655 2.10053 2.11546 2.11687 2.12153 2.13391 2.14988 2.16073 2.16809 2.17582 2.18285 2.20588 2.21804 2.24152 2.25180 2.25449 2.27873 2.28654 2.31580 2.32087 2.35826 2.36690 2.38006 2.39577 2.40346 2.41555 2.42551 2.43723 2.44898 2.45045 2.46035 2.46611 2.48234 2.48612 2.48790 2.49320 2.50351 2.51393 2.51705 2.52236 2.52968 2.53165 2.53943 2.55153 2.55448 2.56550 2.57442 2.57912 2.58430 2.59009 2.59225 2.61766 2.64252 2.65427 2.65996 2.66553 2.67240 2.67573 2.68267 2.68896 2.70680 2.72141 2.72951 2.74366 2.74611 2.75842 2.76546 2.77292 2.77551 2.77882 2.79279 2.79811 2.81296 2.81379 2.82042 2.82418 2.82657 2.83755 2.84393 2.84852 2.85447 2.86078 2.87022 2.87656 2.87962 2.88509 2.89190 2.89725 2.90295 2.92110 2.92994 2.93859 2.95286 2.96221 2.96824 2.97613 2.98731 2.98758 3.00703 3.00886 3.01372 3.02472 3.03667 3.04008 3.04671 3.05645 3.06610 3.06810 3.07876 3.10153 3.10406 3.11802 3.13759 3.14210 3.14820 3.16323 3.19002 3.19575 3.21479 3.22264 3.24055 3.27192 3.28093 3.33977 3.36404 3.36481 3.38432 3.38566 3.40309 3.41475 3.42637 3.45929 3.46705 3.49289 3.49373 3.51866 3.52860 3.54902 3.56484 3.58572 3.59301 3.61531 3.62094 3.66707 3.67769 3.72208 3.73995 3.75602 3.76945 3.77166 3.78277 3.79847 3.80187 3.81428 3.83694 3.88261 3.89058 3.94618 3.95714 3.97670 3.99605 4.00702 4.01823 4.03117 4.04585 4.06371 4.06848 4.07442 4.08454 4.10508 4.17414 4.17886 4.28175 4.29372 4.34684 4.41588 4.43421 4.60227 4.67888 4.74492 4.83189 4.84780 4.89112 4.97155 4.99723 5.02209 5.04315 5.04980 5.06139 5.07285 5.12717 5.14102 5.16831 5.17906 5.20941 5.26373 5.27269 5.28776 5.34675 5.37591 5.40702 5.76257 5.81983 5.83004 5.85212 8.19974 17.35202 17.43245 17.55650 23.64393 23.73602 23.85399 23.86846 23.89075 23.89834 23.91481 23.92283 23.93350 23.95986 23.97594 24.01135 24.04872 24.08072 24.08758 24.17568 35.53639 35.55397 35.58315 35.60389 35.68111 35.71192 49.87904 49.92774 49.93889 49.96771 50.03185 50.04035 189.31217 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 49 S O O O O O O N N N N N N 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 H 0.508883 0.001466 -0.205179 -0.252248 -0.178044 -0.119283 -0.118306 -0.371568 0.086168 -0.330210 -0.101843 -0.105610 -0.111872 0.024586 1.270613 -0.937396 -0.514113 -0.495448 -0.267329 -0.198488 -0.219395 -0.485794 0.083897 -0.056812 0.129988 0.313086 -0.553982 -0.212631 -0.227772 0.339902 0.172836 0.138574 0.134924 0.127561 0.349651 0.135305 0.174169 0.175480 0.153748 0.158981 0.163157 0.141669 0.164977 0.165394 0.159082 0.165636 0.167505 0.186645 0.269440 -0.00000 7.8606 5.3816 0.7242 9.5538 -196.3163 -161.2756 -179.5378 -7.6962 -2.4036 -6.4986 -17.2731 17.7676 -0.4946 -7.6962 -2.4036 -6.4986 78.1193 72.5261 -13.1079 51.5241 47.4032 -3.7388 31.5240 1.4448 -10.3331 10.4287 -6426.8500 -4342.3525 -1988.9358 63.4250 -10.3433 -135.4728 -56.6585 36.3531 -22.2785 -1685.1551 -1402.3643 -1077.8162 -95.5804 -16.5761 7.1553 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-03-25T00:00:00.000 0 Wavefunction orthosulfamuron CONF435 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1800.2560758 RMSD=3.041e-10 Dipole=-2.8864277,-1.1949929,-2.0901658 Quadrupole=-10.6610165,-2.3406011,13.0016177,-5.2241783,-3.5260466,-6.7261248 PG=C01 [X(C16H20N6O6S1)] 0 2.0844635808 1.0635030484 2.1904185029 0 3.0009384193 2.169024883 2.3302053875 0 1.6489174249 0.2680599205 3.3295603059 0 3.7989531737 0.288111758 -1.5049190863 0 1.2975892946 2.5169310708 -0.4342671547 0 -4.0429129973 -1.2209951374 -1.7846437919 0 -2.4696440058 -1.492457295 2.6088191081 0 2.7305265156 0.0521016091 1.0235117775 0 2.1129570545 0.6075374649 -2.985923664 0 0.5836314844 1.5812756778 1.5495584619 0 -0.8356271075 1.7329168127 -0.306764194 0 -2.4514618523 0.2784107066 -1.0490817191 0 -1.6850843415 0.1593750843 1.2043451032 0 1.9138770456 -0.9025342108 0.3627128765 0 1.8096418199 -0.9026491113 -1.045992482 0 2.6393699682 0.0573366175 -1.8537779984 0 1.2026853476 -1.8464514599 1.1103255281 0 1.0294707887 -1.8882653355 -1.6606678272 0 0.3923065427 -2.7818742208 0.4780230585 0 0.3115298307 -2.8147751802 -0.9125831566 0 2.9854337544 1.4870447412 -3.763130404 0 0.6897616946 0.7883064459 -3.2484884692 0 0.4387476961 1.9852090882 0.2352781798 0 -1.6976464672 0.6753687903 -0.0234159455 0 -3.2541094838 -0.762348949 -0.8053590371 0 -2.4737488516 -0.9028226003 1.4125090572 0 -3.3046071616 -1.4183989568 0.4234386091 0 -3.9962716139 -0.5604689439 -3.0611687921 0 -1.6526230213 -0.9243212218 3.6555251099 0 3.3779921674 0.5438371886 0.4053088575 0 1.305314754 -1.8412167942 2.1865483621 0 0.9925453203 -1.9277436574 -2.7427709019 0 -0.1586831532 -3.4995591782 1.0746221269 0 -0.2945903826 -3.562246018 -1.4102188531 0 -0.2005960832 1.0234197354 1.9093122833 0 2.6315289961 1.5079272872 -4.7959698763 0 4.0067158647 1.1155001094 -3.7317742014 0 2.9705731017 2.5033576196 -3.354245802 0 0.453937035 1.8579627471 -3.2213981539 0 0.4320824408 0.402573745 -4.2400831735 0 0.0785008745 0.2820778148 -2.5083204103 0 -3.9466426103 -2.2680153981 0.5962554239 0 -4.2805679212 0.4888741613 -2.9658903899 0 -4.7137140353 -1.0948407021 -3.6803570439 0 -2.9959367432 -0.6247893608 -3.4937045646 0 -1.8229886377 -1.5631197369 4.5189863603 0 -1.9680288177 0.0974646033 3.8746091197 0 -0.5971320894 -0.9285160604 3.3836766661 0 -0.9146516362 2.0710259792 -1.2555647121 Gaussian 16 25-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C16H20N6O6S)] 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 0 404.27279999999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;8;9;10;11;12;13;2;3;4;5;6;7;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0845,1.0635,2.1904;3.0009,2.169,2.3302;1.6489,.2681,3.3296;3.799,.2881,-1.5049;1.2976,2.5169,-.4343;-4.0429,-1.221,-1.7846;-2.4696,-1.4925,2.6088;2.7305,.0521,1.0235;2.113,.6075,-2.9859;.5836,1.5813,1.5496;-.8356,1.7329,-.3068;-2.4515,.2784,-1.0491;-1.6851,.1594,1.2043;1.9139,-.9025,.3627;1.8096,-.9026,-1.046;2.6394,.0573,-1.8538;1.2027,-1.8465,1.1103;1.0295,-1.8883,-1.6607;.3923,-2.7819,.478;.3115,-2.8148,-.9126;2.9854,1.487,-3.7631;.6898,.7883,-3.2485;.4387,1.9852,.2353;-1.6976,.6754,-.0234;-3.2541,-.7623,-.8054;-2.4737,-.9028,1.4125;-3.3046,-1.4184,.4234;-3.9963,-.5605,-3.0612;-1.6526,-.9243,3.6555;3.378,.5438,.4053;1.3053,-1.8412,2.1865;.9925,-1.9277,-2.7428;-.1587,-3.4996,1.0746;-.2946,-3.5622,-1.4102;-.2006,1.0234,1.9093;2.6315,1.5079,-4.796;4.0067,1.1155,-3.7318;2.9706,2.5034,-3.3542;.4539,1.858,-3.2214;.4321,.4026,-4.2401;.0785,.2821,-2.5083;-3.9466,-2.268,.5963;-4.2806,.4889,-2.9659;-4.7137,-1.0948,-3.6804;-2.9959,-.6248,-3.4937;-1.823,-1.5631,4.519;-1.968,.0975,3.8746;-.5971,-.9285,3.3837;-.9147,2.071,-1.2556; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 orthosulfamuron CONF435 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 49 32 16 16 16 16 16 16 14 14 14 14 14 14 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 2 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 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 795 A 766 A 766 1218 795 111 111 3372.3857618273 49 49 49 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 -0.0719943578 0.000000 1.442791 0.000000 1.456047 2.537782 0.000000 4.146833 4.345439 5.291053 0.000000 3.101709 3.265692 4.398551 3.517208 0.000000 7.652764 8.834029 7.795467 7.990652 6.657069 0.000000 5.239073 6.588729 4.536677 7.706399 6.287099 4.674546 0.000000 1.673918 2.502386 2.556243 2.755032 3.202158 7.442177 5.651605 0.000000 5.196464 5.611415 6.341602 2.266714 3.289614 6.533096 7.530694 4.094566 0.000000 1.712100 2.607342 2.455153 4.619567 2.306675 6.354096 4.460085 2.687798 4.884424 0.000000 3.900124 4.675792 4.641295 5.000237 2.276301 4.603956 4.644747 4.160796 4.139870 2.341628 0.000000 5.628974 6.687501 5.998810 6.267022 4.409575 2.306943 4.064055 5.585684 4.969266 4.202640 2.297291 0.000000 3.999910 5.221596 3.955240 6.118117 4.139983 4.049547 2.305782 4.420614 5.673123 2.699638 2.341167 2.383157 0.000000 2.689779 3.806206 3.200418 2.908470 3.564790 6.340024 4.960671 1.419472 3.678766 3.057363 3.866985 4.737508 3.845584 0.000000 3.796793 4.717317 4.532312 2.363448 3.511401 5.907567 5.658428 2.458135 2.477094 3.796033 3.806588 4.421755 4.290108 1.412556 0.000000 4.204262 4.700604 5.281325 1.232718 3.140858 6.803809 6.958352 2.878738 1.364399 4.258069 4.156492 5.158777 5.297493 2.522008 1.504174 0.000000 3.226758 4.565728 3.097626 4.258694 4.629674 6.023981 3.982059 2.438512 4.861061 3.510764 4.356000 4.746669 3.517299 1.398463 2.430816 3.804521 0.000000 4.965563 6.022903 5.471365 3.525749 4.580579 5.117587 5.534346 3.723363 3.026430 4.747846 4.292389 4.145529 4.446340 2.418245 1.399261 2.532673 2.776717 0.000000 4.536807 5.894654 4.360325 4.996210 5.452444 5.217967 3.793896 3.714330 5.142730 4.496873 4.744160 4.447967 3.673424 2.420825 2.804095 4.306705 1.389797 2.403854 0.000000 5.273799 6.525861 5.411863 4.705411 5.443178 4.718241 4.678005 4.221255 4.388178 5.045933 4.729111 4.149766 4.160940 2.801885 2.432769 3.814933 2.413290 1.390500 1.393339 0.000000 6.036214 6.131401 7.319731 2.683053 3.871797 7.787525 8.901519 5.003597 1.462463 5.831140 5.158239 6.195699 6.946385 4.886809 3.804729 2.410280 6.167736 4.431575 6.552508 5.812146 0.000000 5.621622 6.194332 6.667935 3.599625 3.358190 5.345872 7.035039 4.791316 1.458459 4.864290 3.445699 3.868419 5.085585 4.171112 2.994069 2.506094 5.119014 3.130593 5.169290 4.310651 2.454221 0.000000 2.716707 3.314714 3.740013 4.147217 1.211870 5.868996 5.117285 3.100075 3.882924 1.382565 1.407655 3.593891 2.963684 3.245198 3.443941 3.594939 4.003865 4.352858 4.773486 4.936965 4.766660 3.692183 0.000000 4.399553 5.463263 4.754770 5.705912 3.539998 3.492620 3.496300 4.592737 4.827189 2.915329 1.393475 1.333343 1.331843 3.960047 3.979557 4.747831 4.007103 4.085337 4.070857 4.124138 6.047770 4.014171 2.519282 0.000000 6.388175 7.586194 6.496074 7.165092 5.622219 1.338494 3.578415 6.310623 5.952886 5.076068 3.510556 1.336722 2.711148 5.300201 5.071407 6.041868 4.970729 4.510909 4.361411 4.115548 7.262237 4.891578 4.719025 2.258549 0.000000 5.024826 6.344337 4.694936 7.019722 5.415560 3.575653 1.333733 5.305439 6.531866 3.941713 3.547741 2.730428 1.339249 4.511467 4.938792 6.142843 3.807613 4.763199 3.552235 4.101145 7.893123 5.881549 4.267228 2.270441 2.355342 0.000000 6.190649 7.501018 5.985574 7.555879 6.115774 2.336598 2.340627 6.240617 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6.464525 4.824468 5.832641 4.674309 4.118742 4.448489 4.125358 5.043684 5.870661 5.800338 4.296321 2.470630 2.489344 0.000000 2.302634 3.426279 2.451198 5.309807 3.157135 5.783261 3.459411 3.212410 5.430361 1.027443 2.411980 3.791244 1.856679 3.251502 4.060126 4.812439 3.292983 4.768200 4.108575 4.791358 6.522449 5.239363 2.033762 2.469360 4.458963 3.020670 4.219619 6.451476 2.991878 3.911307 3.248195 5.636917 4.599544 5.661842 0.000000 7.021853 7.166302 8.278106 3.698898 4.671395 7.814300 9.479197 5.999633 2.087076 6.668208 5.676686 6.433326 7.513689 5.739108 4.533068 3.280361 6.941021 4.891915 7.157619 6.256904 1.091990 2.585152 5.509042 6.497090 7.464574 8.391709 8.428720 7.156503 9.782513 5.342282 7.856919 4.325012 8.205124 6.762554 7.294963 0.000000 6.226566 6.234509 7.492651 2.384664 4.491874 8.605060 9.431214 5.037085 2.097771 6.310858 5.963236 7.043126 7.594474 5.021679 4.014160 2.552688 6.331009 4.709148 6.780551 6.086814 1.087219 3.367908 5.405950 6.818019 8.050454 8.516672 8.783045 8.204047 9.526866 4.223452 7.146068 4.395985 7.858166 6.765513 7.037884 1.782597 0.000000 5.796695 5.694356 7.170536 3.002255 3.365313 8.094655 9.006700 5.023051 2.113126 5.531277 4.936384 6.297828 6.924605 5.150970 4.275123 2.888619 6.479094 5.091408 7.019075 6.427656 1.095582 2.855641 4.423042 6.018990 7.477188 7.997791 8.308367 7.616420 9.069720 4.259103 7.235248 4.890926 8.089631 7.157659 6.320726 1.784489 1.772644 0.000000 5.707674 6.115904 6.846227 4.074293 2.985647 5.636125 7.332399 5.144245 2.090780 4.780733 3.189624 3.956676 5.200751 4.753695 3.767135 3.144639 5.748664 4.098944 5.934442 5.213961 2.615249 1.095679 3.459051 4.031740 5.143237 6.137294 6.176248 5.067430 7.711730 4.840457 6.607167 3.853668 6.894500 5.763621 5.239186 2.709928 3.665238 2.601469 0.000000 6.672222 7.272418 7.668004 4.339360 4.438901 5.356374 7.675847 5.754225 2.107194 5.910352 4.341417 4.302643 5.846652 5.008468 3.715305 3.268908 5.854811 3.501171 5.692347 4.630132 2.814812 1.094737 4.746961 4.731854 5.171304 6.488429 6.247177 4.682693 8.273287 5.502545 6.862851 2.826029 6.619799 4.925036 6.212954 2.523565 3.680305 3.412028 1.776613 0.000000 5.168429 5.959240 6.045433 3.853390 3.283663 4.446233 5.985577 4.422665 2.114956 4.290624 2.790594 2.920634 4.112077 3.607595 2.557114 2.652732 4.346151 2.516595 4.290049 3.491587 3.387736 1.085245 3.249272 3.079631 3.885511 4.826062 4.788763 4.197535 6.514997 4.409580 5.296720 2.402864 5.214836 4.015451 4.488091 3.640604 4.197893 3.743495 1.769985 1.771593 0.000000 7.072101 8.423942 6.724056 8.422765 7.173539 2.602729 2.614083 7.081672 7.603917 6.020732 5.147943 3.380382 3.372928 6.022024 6.139708 7.401722 5.192067 5.477191 4.370871 4.550557 9.008796 6.754214 6.119793 3.755727 2.170520 2.167819 1.078853 4.036698 4.053045 7.848137 5.504021 5.971638 4.011754 4.363308 5.156600 9.306244 9.666226 9.285490 7.138857 7.049500 5.687104 0.000000 8.211659 9.159251 8.651026 8.213002 6.452749 2.091764 6.187286 8.078462 6.394657 6.726296 4.526170 2.657834 4.923004 7.168456 6.535518 7.022005 7.220481 5.962458 6.662889 6.018100 7.377446 4.987354 5.895629 3.919747 2.699458 4.936780 4.009706 1.091340 7.262669 8.367888 7.948524 5.804787 7.015930 5.892343 6.379617 7.222516 8.346155 7.535782 4.935101 4.882631 4.387894 4.516728 0.000000 9.237947 10.309973 9.564493 8.894413 7.727727 2.014849 6.689371 8.880235 7.069920 7.910467 5.866592 3.731918 5.882684 7.765846 7.037825 7.663664 7.649793 6.139449 6.797768 5.989309 8.120952 5.738493 7.167061 5.059992 3.241390 5.567010 4.351024 1.087966 7.950756 9.211604 8.438386 5.842447 7.010050 5.547096 7.489971 7.872204 8.996341 8.491269 5.969448 5.388392 5.122001 4.500461 1.790595 0.000000 7.808332 8.813957 8.302337 7.138570 6.137176 2.091055 6.186326 7.325012 5.279893 6.566166 4.514677 2.662406 4.940133 6.249430 5.400193 5.908582 6.349644 4.600033 5.648701 4.732606 6.348955 3.954914 5.702145 3.926687 2.704215 4.941752 4.008629 1.091739 7.280501 7.562735 7.228121 4.262579 6.097862 4.501870 6.302628 6.157333 7.219586 6.738248 4.259089 3.655663 3.353440 4.509080 1.780200 1.790683 0.000000 5.252576 6.479964 4.101474 8.445160 7.135793 6.691851 2.017894 5.963370 8.747977 4.949398 5.926770 5.898271 3.738028 5.628068 6.678414 7.946738 4.566612 6.813983 4.766789 5.968648 10.050766 8.495692 6.004685 5.065566 5.571175 3.241864 4.357711 7.949039 1.087499 6.957860 3.912018 7.797006 4.287582 6.441116 4.016559 10.772301 10.451579 10.074833 8.763661 9.255841 7.510223 4.516038 8.140869 8.706596 8.152269 0.000000 4.493598 5.600641 3.661759 7.888837 5.923217 6.170140 2.093250 5.496111 7.998846 3.757463 4.630434 4.950675 2.685926 5.329410 6.283577 7.351473 4.633951 6.600562 5.039700 6.049358 9.208843 7.634110 4.754039 3.949896 4.929035 2.705229 3.999358 7.256146 1.091570 6.388680 4.162068 7.527030 4.904308 6.642536 2.800643 9.915860 9.725792 9.079342 7.701856 8.467695 6.705532 4.500890 7.231423 8.126370 7.474643 1.787120 0.000000 3.547247 4.863196 2.545479 6.686114 5.480672 6.218560 2.103505 4.195867 7.090547 3.325244 4.556255 4.954246 2.667702 3.928367 5.041349 6.235205 3.041393 5.386313 3.585631 4.779277 8.351441 6.970595 4.413078 3.923246 4.963382 2.721737 4.041462 7.295591 1.089945 5.180744 2.425993 6.407721 3.483423 5.478093 2.478113 9.125082 8.717973 8.360973 7.245428 7.807227 6.052904 4.558859 7.476209 8.177682 7.290054 1.787281 1.781294 0.000000 4.678097 5.310292 5.553913 5.045694 2.401535 4.572018 5.481777 4.749481 3.781845 3.217674 1.010339 2.370209 3.209226 4.411514 4.038371 4.128423 5.042537 4.429414 5.316400 5.048981 4.673284 2.862037 2.015358 2.019686 3.701859 4.288727 4.550497 4.436367 5.799613 4.849495 5.664101 4.673258 6.085448 5.669404 3.409370 5.042514 5.591467 4.436930 2.404773 3.674884 2.399184 5.607984 4.093631 5.507740 4.075345 6.883134 5.596716 5.533591 0.000000 C16H20N6O6S 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 0 404.27279999999973 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;8;9;10;11;12;13;2;3;4;5;6;7;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.125,-2.2188,-.4815;-3.344,-2.3473,-1.2426;-1.446,-3.3702,.0959;-3.5457,1.4158,.9211;-1.8716,.4617,-2.0214;4.365,1.8211,-.1311;3.0102,-2.6109,.4797;-2.4289,-1.0947,.721;-2.066,2.941,.132;-.8744,-1.5318,-1.4276;.4015,.358,-1.9604;2.3876,1.0939,-1.0708;1.7248,-1.1779,-.7896;-1.3585,-.4435,1.3882;-1.2758,.9665,1.4021;-2.377,1.7829,.7829;-.3754,-1.2018,2.0318;-.2296,1.57,2.1087;.6832,-.5787,2.6818;.7544,.8118,2.7336;-3.1818,3.7236,-.3983;-.7774,3.2389,-.4827;-.8806,-.2039,-1.8127;1.5584,.0638,-1.2416;3.4825,.8384,-.3477;2.8128,-1.3987,-.0405;3.7532,-.4069,.217;4.096,3.1143,-.6997;2.0668,-3.6586,.166;-3.2062,-.477,.4814;-.4621,-2.2794,2.0236;-.1943,2.6511,2.1704;1.4407,-1.1832,3.1669;1.5612,1.3013,3.2659;.0506,-1.8901,-1.1602;-2.8648,4.7639,-.4961;-4.0314,3.66,.2772;-3.4865,3.3437,-1.3797;-.894,3.2467,-1.5721;-.4217,4.2246,-.166;-.0284,2.4981,-.2219;4.6341,-.5896,.8123;4.0327,3.0545,-1.7876;4.9391,3.7336,-.4007;3.1633,3.5234,-.3065;2.4415,-4.5357,.6885;2.0431,-3.8422,-.9097;1.0645,-3.4096,.5144;.358,1.3174,-2.2743; 0.2093627 0.1623997 0.1213270 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= 766 RedAO= T EigKep= 1.51D-06 NBF= 766 NBsUse= 764 1.00D-06 EigRej= 7.46D-07 NBFU= 764 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= 787 787 787 787 787 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1800.25607585016 -1800.25607585 1 1.794349269548e+03 -1.096528645739e+04 3.998367344526e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773588221 LenY= 3772955401 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4929 275.96 0.0379 0.000 107 112 0.18470 108 114 0.11353 110 112 -0.13592 111 112 0.62036 -1800.09096605 2 Singlet-A 4.6482 266.73 0.0175 0.000 107 112 -0.17085 108 112 0.34219 109 112 -0.16242 110 112 0.47808 111 112 0.19594 111 114 -0.14443 3 Singlet-A 4.8139 257.55 0.0109 0.000 108 112 0.15130 109 112 -0.24980 110 112 -0.24281 111 113 0.53871 111 114 -0.18746 4 Singlet-A 4.8595 255.14 0.0070 0.000 109 112 0.54883 110 112 0.24937 111 113 0.34272 5 Singlet-A 4.9270 251.64 0.0340 0.000 108 112 0.42540 109 112 0.28554 110 112 -0.30911 111 113 -0.23021 111 114 -0.24598 6 Singlet-A 5.0871 243.72 0.0251 0.000 107 112 -0.27601 108 112 0.18180 109 113 -0.20458 110 112 -0.14414 111 112 0.13331 111 113 0.15114 111 114 0.49617 7 Singlet-A 5.0996 243.13 0.0111 0.000 109 113 -0.10296 110 113 0.63636 110 114 -0.23565 8 Singlet-A 5.2039 238.25 0.0027 0.000 109 113 -0.14855 109 115 0.12889 110 113 0.23137 110 114 0.61414 9 Singlet-A 5.2066 238.13 0.0501 0.000 108 113 0.11218 109 113 0.45523 109 114 -0.24027 109 115 -0.15426 110 115 -0.16302 111 114 0.13827 111 115 0.31351 10 Singlet-A 5.2408 236.57 0.0067 0.000 104 113 0.12591 108 113 -0.12708 109 114 0.27903 109 115 0.23555 110 115 0.23776 111 115 0.49068 PT72858.900S 2022-03-25T19:07:34.000 -89.10142 -19.19228 -19.19080 -19.13531 -19.13524 -19.12376 -19.10214 -14.38191 -14.36873 -14.36240 -14.36136 -14.34376 -14.34007 -10.34016 -10.32131 -10.30901 -10.30778 -10.29046 -10.24831 -10.24726 -10.23948 -10.22244 -10.21252 -10.20536 -10.20445 -10.20078 -10.19852 -10.19739 -10.19600 -8.15997 -6.12322 -6.12205 -6.12180 -1.15305 -1.11959 -1.11419 -1.09322 -1.05726 -1.03684 -1.03509 -0.96703 -0.95914 -0.95146 -0.93517 -0.91895 -0.87672 -0.82226 -0.79044 -0.77162 -0.76479 -0.73897 -0.72798 -0.71910 -0.71359 -0.69170 -0.65894 -0.65077 -0.64251 -0.61303 -0.59575 -0.59080 -0.58113 -0.57183 -0.55162 -0.54515 -0.53492 -0.53280 -0.52241 -0.51980 -0.51012 -0.50008 -0.49880 -0.49654 -0.49286 -0.48677 -0.48113 -0.47287 -0.46698 -0.46290 -0.45646 -0.45504 -0.44591 -0.44146 -0.42850 -0.42440 -0.42248 -0.41645 -0.40127 -0.39755 -0.39411 -0.38938 -0.38644 -0.38468 -0.38304 -0.37995 -0.37065 -0.36025 -0.35579 -0.34761 -0.33533 -0.33490 -0.32199 -0.31230 -0.30844 -0.30411 -0.30145 -0.28875 -0.27409 -0.26258 -0.26009 -0.25449 -0.06100 -0.05170 -0.04370 -0.03954 -0.02082 -0.00517 -0.00459 0.00331 0.00449 0.01190 0.01419 0.01819 0.02119 0.02400 0.03008 0.03655 0.03798 0.04146 0.04355 0.04415 0.04780 0.05334 0.05596 0.05882 0.06307 0.06630 0.06779 0.07314 0.07469 0.07783 0.08185 0.08501 0.08684 0.08707 0.09207 0.09607 0.09710 0.09951 0.10172 0.10477 0.10696 0.11075 0.11525 0.11632 0.12200 0.12531 0.12729 0.13145 0.13233 0.13571 0.13738 0.13795 0.13910 0.14205 0.14280 0.14582 0.14895 0.15308 0.15473 0.16038 0.16208 0.16377 0.16538 0.16915 0.17131 0.17321 0.17612 0.17705 0.18416 0.18474 0.18812 0.19188 0.19553 0.19595 0.19836 0.20034 0.20401 0.20532 0.20795 0.21094 0.21207 0.21557 0.22011 0.22246 0.22393 0.22687 0.22871 0.23070 0.23418 0.23732 0.24048 0.24146 0.24273 0.24581 0.24803 0.25096 0.25410 0.25644 0.25855 0.26113 0.26359 0.26878 0.26977 0.27045 0.27577 0.27717 0.27970 0.28197 0.28324 0.28531 0.28869 0.28965 0.29118 0.29405 0.30085 0.30267 0.30625 0.30803 0.31022 0.31279 0.31645 0.31738 0.31993 0.32402 0.32527 0.32762 0.32797 0.33086 0.33573 0.34035 0.34266 0.34450 0.34938 0.35180 0.35504 0.35885 0.35968 0.36557 0.36994 0.37134 0.37686 0.37802 0.38489 0.38784 0.38945 0.39194 0.39571 0.40257 0.40556 0.40773 0.40993 0.41082 0.41652 0.41831 0.42126 0.42433 0.42961 0.43361 0.43600 0.44024 0.44225 0.44954 0.45747 0.46404 0.46555 0.47257 0.47500 0.48137 0.48881 0.49160 0.50238 0.51112 0.51390 0.52017 0.52118 0.53086 0.53618 0.54457 0.55010 0.55321 0.55923 0.56216 0.56788 0.57114 0.57269 0.58320 0.58598 0.58957 0.59708 0.60186 0.60551 0.61306 0.61582 0.62669 0.62999 0.63692 0.63806 0.64554 0.65002 0.65717 0.66529 0.66906 0.67258 0.67848 0.68467 0.69028 0.69303 0.69434 0.70082 0.70305 0.70654 0.70742 0.71594 0.71897 0.72723 0.73002 0.73380 0.73725 0.74004 0.74210 0.75091 0.75344 0.75729 0.76499 0.76708 0.77283 0.77820 0.78403 0.78719 0.79207 0.79623 0.80419 0.81123 0.82093 0.83198 0.83699 0.83809 0.84679 0.85660 0.86079 0.86871 0.87005 0.88351 0.88939 0.89478 0.90326 0.91002 0.91572 0.92233 0.92642 0.93077 0.93988 0.94128 0.94457 0.96215 0.96438 0.97284 0.97686 0.98347 0.99122 0.99854 1.00404 1.00646 1.01486 1.02197 1.02611 1.03263 1.03518 1.04177 1.05030 1.05527 1.05842 1.06707 1.07006 1.07604 1.07896 1.09062 1.09946 1.10478 1.11729 1.12274 1.12500 1.12877 1.13797 1.15212 1.15811 1.16282 1.17004 1.17700 1.18292 1.19287 1.19399 1.19917 1.20634 1.20895 1.21538 1.22255 1.22788 1.23557 1.23834 1.24268 1.24879 1.25251 1.25598 1.26400 1.28748 1.29723 1.29871 1.30306 1.31356 1.31568 1.32737 1.33486 1.34577 1.35132 1.35349 1.35483 1.36667 1.37211 1.38502 1.39344 1.40354 1.41486 1.42071 1.43347 1.45102 1.45880 1.46884 1.47351 1.49364 1.50006 1.50386 1.50767 1.51488 1.51857 1.52294 1.53174 1.53812 1.54506 1.55207 1.55751 1.56796 1.57985 1.58148 1.58372 1.58882 1.59144 1.59731 1.60259 1.61580 1.62091 1.62431 1.62872 1.63588 1.64078 1.64774 1.65235 1.65935 1.66892 1.67704 1.68239 1.68612 1.69276 1.69663 1.70321 1.71161 1.71388 1.72459 1.72728 1.73669 1.75083 1.75507 1.75944 1.76808 1.77310 1.77497 1.77951 1.79349 1.79892 1.80178 1.80604 1.82171 1.82464 1.83029 1.83533 1.86145 1.86887 1.88173 1.89334 1.89614 1.90641 1.91032 1.91188 1.91571 1.92219 1.93276 1.94208 1.94902 1.96034 1.97075 1.97492 1.98287 1.98742 1.99820 2.00132 2.01052 2.01545 2.02156 2.02751 2.03222 2.05525 2.06004 2.06605 2.08195 2.09422 2.09655 2.10053 2.11546 2.11687 2.12153 2.13391 2.14988 2.16073 2.16809 2.17582 2.18285 2.20588 2.21804 2.24152 2.25180 2.25449 2.27873 2.28654 2.31580 2.32087 2.35826 2.36690 2.38006 2.39577 2.40346 2.41555 2.42551 2.43723 2.44898 2.45045 2.46035 2.46611 2.48234 2.48612 2.48790 2.49320 2.50351 2.51393 2.51705 2.52236 2.52968 2.53165 2.53943 2.55153 2.55448 2.56550 2.57442 2.57912 2.58430 2.59009 2.59225 2.61766 2.64252 2.65427 2.65996 2.66553 2.67240 2.67573 2.68267 2.68896 2.70680 2.72141 2.72951 2.74366 2.74611 2.75842 2.76546 2.77292 2.77551 2.77882 2.79279 2.79811 2.81296 2.81379 2.82042 2.82418 2.82657 2.83755 2.84393 2.84852 2.85447 2.86078 2.87022 2.87656 2.87962 2.88509 2.89190 2.89725 2.90295 2.92110 2.92994 2.93859 2.95286 2.96221 2.96824 2.97613 2.98731 2.98758 3.00703 3.00886 3.01372 3.02472 3.03667 3.04008 3.04671 3.05645 3.06610 3.06810 3.07876 3.10153 3.10406 3.11802 3.13759 3.14210 3.14820 3.16323 3.19002 3.19575 3.21479 3.22264 3.24055 3.27192 3.28093 3.33977 3.36404 3.36481 3.38432 3.38566 3.40309 3.41475 3.42637 3.45929 3.46705 3.49289 3.49373 3.51866 3.52860 3.54902 3.56484 3.58572 3.59301 3.61531 3.62094 3.66707 3.67769 3.72208 3.73995 3.75602 3.76945 3.77166 3.78277 3.79847 3.80187 3.81428 3.83694 3.88261 3.89058 3.94618 3.95714 3.97670 3.99605 4.00702 4.01823 4.03117 4.04585 4.06371 4.06848 4.07442 4.08454 4.10508 4.17414 4.17886 4.28175 4.29372 4.34684 4.41588 4.43421 4.60227 4.67888 4.74492 4.83189 4.84780 4.89112 4.97155 4.99723 5.02209 5.04315 5.04980 5.06139 5.07285 5.12717 5.14102 5.16831 5.17906 5.20941 5.26373 5.27269 5.28776 5.34675 5.37591 5.40702 5.76257 5.81983 5.83004 5.85212 8.19974 17.35202 17.43245 17.55650 23.64393 23.73602 23.85399 23.86846 23.89075 23.89834 23.91481 23.92283 23.93350 23.95986 23.97594 24.01135 24.04872 24.08072 24.08758 24.17568 35.53639 35.55397 35.58315 35.60389 35.68111 35.71192 49.87904 49.92774 49.93889 49.96771 50.03185 50.04035 189.31217 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 49 S O O O O O O N N N N N N 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 H 0.508883 0.001466 -0.205179 -0.252248 -0.178044 -0.119283 -0.118306 -0.371568 0.086168 -0.330210 -0.101843 -0.105610 -0.111872 0.024586 1.270613 -0.937396 -0.514113 -0.495448 -0.267329 -0.198488 -0.219395 -0.485794 0.083897 -0.056812 0.129988 0.313086 -0.553983 -0.212631 -0.227772 0.339902 0.172836 0.138574 0.134924 0.127561 0.349651 0.135305 0.174169 0.175480 0.153748 0.158981 0.163157 0.141669 0.164977 0.165394 0.159082 0.165636 0.167505 0.186645 0.269440 -0.00000 7.8606 5.3816 0.7242 9.5538 -196.3163 -161.2756 -179.5378 -7.6962 -2.4036 -6.4986 -17.2731 17.7676 -0.4946 -7.6962 -2.4036 -6.4986 78.1193 72.5261 -13.1079 51.5241 47.4032 -3.7388 31.5240 1.4448 -10.3331 10.4287 -6426.8499 -4342.3525 -1988.9358 63.4250 -10.3433 -135.4728 -56.6585 36.3531 -22.2785 -1685.1551 -1402.3643 -1077.8162 -95.5804 -16.5761 7.1553 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-03-25T00:00:00.000 0 Electronic spectrum orthosulfamuron CONF435 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1800.2560759 RMSD=3.118e-09 PG=C01 [X(C16H20N6O6S1)] 0 2.0844635808 1.0635030484 2.1904185029 0 3.0009384193 2.169024883 2.3302053875 0 1.6489174249 0.2680599205 3.3295603059 0 3.7989531737 0.288111758 -1.5049190863 0 1.2975892946 2.5169310708 -0.4342671547 0 -4.0429129973 -1.2209951374 -1.7846437919 0 -2.4696440058 -1.492457295 2.6088191081 0 2.7305265156 0.0521016091 1.0235117775 0 2.1129570545 0.6075374649 -2.985923664 0 0.5836314844 1.5812756778 1.5495584619 0 -0.8356271075 1.7329168127 -0.306764194 0 -2.4514618523 0.2784107066 -1.0490817191 0 -1.6850843415 0.1593750843 1.2043451032 0 1.9138770456 -0.9025342108 0.3627128765 0 1.8096418199 -0.9026491113 -1.045992482 0 2.6393699682 0.0573366175 -1.8537779984 0 1.2026853476 -1.8464514599 1.1103255281 0 1.0294707887 -1.8882653355 -1.6606678272 0 0.3923065427 -2.7818742208 0.4780230585 0 0.3115298307 -2.8147751802 -0.9125831566 0 2.9854337544 1.4870447412 -3.763130404 0 0.6897616946 0.7883064459 -3.2484884692 0 0.4387476961 1.9852090882 0.2352781798 0 -1.6976464672 0.6753687903 -0.0234159455 0 -3.2541094838 -0.762348949 -0.8053590371 0 -2.4737488516 -0.9028226003 1.4125090572 0 -3.3046071616 -1.4183989568 0.4234386091 0 -3.9962716139 -0.5604689439 -3.0611687921 0 -1.6526230213 -0.9243212218 3.6555251099 0 3.3779921674 0.5438371886 0.4053088575 0 1.305314754 -1.8412167942 2.1865483621 0 0.9925453203 -1.9277436574 -2.7427709019 0 -0.1586831532 -3.4995591782 1.0746221269 0 -0.2945903826 -3.562246018 -1.4102188531 0 -0.2005960832 1.0234197354 1.9093122833 0 2.6315289961 1.5079272872 -4.7959698763 0 4.0067158647 1.1155001094 -3.7317742014 0 2.9705731017 2.5033576196 -3.354245802 0 0.453937035 1.8579627471 -3.2213981539 0 0.4320824408 0.402573745 -4.2400831735 0 0.0785008745 0.2820778148 -2.5083204103 0 -3.9466426103 -2.2680153981 0.5962554239 0 -4.2805679212 0.4888741613 -2.9658903899 0 -4.7137140353 -1.0948407021 -3.6803570439 0 -2.9959367432 -0.6247893608 -3.4937045646 0 -1.8229886377 -1.5631197369 4.5189863603 0 -1.9680288177 0.0974646033 3.8746091197 0 -0.5971320894 -0.9285160604 3.3836766661 0 -0.9146516362 2.0710259792 -1.2555647121 Gaussian 16 25-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C16H20N6O6S)] 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 0 404.27279999999973 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/2_grupo/sul #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 orthosulfamuron CONF435 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 49 32 16 16 16 16 16 16 14 14 14 14 14 14 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 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 2 2 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 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 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AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;8;9;10;11;12;13;2;3;4;5;6;7;1;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.125,-2.2188,-.4815;-3.344,-2.3473,-1.2426;-1.446,-3.3702,.0959;-3.5457,1.4158,.9211;-1.8716,.4617,-2.0214;4.365,1.8211,-.1311;3.0102,-2.6109,.4797;-2.4289,-1.0947,.721;-2.066,2.941,.132;-.8744,-1.5318,-1.4276;.4015,.358,-1.9604;2.3876,1.0939,-1.0708;1.7248,-1.1779,-.7896;-1.3585,-.4435,1.3882;-1.2758,.9665,1.4021;-2.377,1.7829,.7829;-.3754,-1.2018,2.0318;-.2296,1.57,2.1087;.6832,-.5787,2.6818;.7544,.8118,2.7336;-3.1818,3.7236,-.3983;-.7774,3.2389,-.4827;-.8806,-.2039,-1.8127;1.5584,.0638,-1.2416;3.4825,.8384,-.3477;2.8128,-1.3987,-.0405;3.7532,-.4069,.217;4.096,3.1143,-.6997;2.0668,-3.6586,.166;-3.2062,-.477,.4814;-.4621,-2.2794,2.0236;-.1943,2.6511,2.1704;1.4407,-1.1832,3.1669;1.5612,1.3013,3.2659;.0506,-1.8901,-1.1602;-2.8648,4.7639,-.4961;-4.0314,3.66,.2772;-3.4865,3.3437,-1.3797;-.894,3.2467,-1.5721;-.4217,4.2246,-.166;-.0284,2.4981,-.2219;4.6341,-.5896,.8123;4.0327,3.0545,-1.7876;4.9391,3.7336,-.4007;3.1633,3.5234,-.3065;2.4415,-4.5357,.6885;2.0431,-3.8422,-.9097;1.0645,-3.4096,.5144;.358,1.3174,-2.2743; 0.2093627 0.1623997 0.1213270 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= 1319 RedAO= T EigKep= 1.00D-06 NBF= 1319 NBsUse= 1316 1.00D-06 EigRej= 7.42D-07 NBFU= 1316 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= 1458 1455 1458 1458 1458 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1800.26186008162 -1800.40994140078 -0.148081319163 -1800.40483597275 0.005105428034 -1800.41316272674 -0.008326753994 -1800.41336173695 -0.000199010216 -1800.41339049071 -0.000028753760 -1800.41339565732 -0.000005166606 -1800.41339612884 -0.000000471524 -1800.41339616761 -0.000000038766 -1800.41339617283 -0.000000005220 -1800.41339617363 -0.000000000804 -1800.41339617372 -0.000000000085 -1800.41339617408 -0.000000000358 -1800.41339617358 0.000000000497 -1800.41339617 14 1.793751323792e+03 -1.096593539936e+04 3.999456911928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3770378157 LenY= 3768147615 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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1.73495 1.74060 1.74697 1.75742 1.75870 1.76371 1.77157 1.78450 1.79044 1.79529 1.79996 1.80894 1.81307 1.82174 1.82665 1.83207 1.84042 1.85013 1.85536 1.86147 1.88092 1.88347 1.89239 1.89395 1.90521 1.90730 1.91011 1.91520 1.92217 1.93420 1.93490 1.94310 1.94589 1.94929 1.95662 1.96646 1.96772 1.97555 1.98198 1.98498 1.99457 1.99685 2.00983 2.01666 2.02003 2.02357 2.02779 2.03198 2.03570 2.05160 2.05258 2.06480 2.06795 2.07077 2.07827 2.08603 2.08874 2.09581 2.10590 2.11133 2.11354 2.11508 2.12067 2.13043 2.13616 2.14114 2.15465 2.15924 2.16835 2.17080 2.17962 2.18749 2.19562 2.19882 2.20095 2.20689 2.21206 2.21709 2.22260 2.22663 2.23864 2.24306 2.25189 2.25926 2.26429 2.26931 2.28847 2.29449 2.30584 2.31343 2.33157 2.34287 2.34971 2.36948 2.38309 2.38696 2.39064 2.39810 2.41840 2.42678 2.43805 2.44667 2.45296 2.46361 2.46734 2.47699 2.48671 2.49941 2.50571 2.51978 2.52817 2.54030 2.54496 2.55372 2.56807 2.57263 2.59130 2.59605 2.61231 2.61636 2.63046 2.63911 2.64339 2.65307 2.66191 2.67259 2.69400 2.69782 2.70618 2.71809 2.73475 2.73919 2.74606 2.74692 2.76294 2.76845 2.77910 2.78420 2.79625 2.79720 2.81087 2.82505 2.83292 2.83622 2.84319 2.85473 2.86065 2.86632 2.87326 2.87774 2.88384 2.89056 2.89837 2.89928 2.90401 2.91524 2.92272 2.92497 2.93407 2.93879 2.94170 2.94721 2.95308 2.95674 2.96064 2.96790 2.97327 2.97843 2.97994 2.98382 2.99086 2.99874 3.00105 3.01278 3.01670 3.02388 3.02767 3.03292 3.04026 3.04527 3.04892 3.05586 3.05974 3.06990 3.07194 3.08430 3.09547 3.09667 3.10618 3.11689 3.11952 3.12490 3.12669 3.13790 3.15261 3.15830 3.16558 3.17736 3.18434 3.19135 3.20323 3.21026 3.21306 3.22890 3.23298 3.24383 3.25023 3.25578 3.25799 3.26712 3.27453 3.27537 3.27827 3.29215 3.29685 3.30503 3.31599 3.31929 3.32234 3.33207 3.33303 3.33360 3.34299 3.34624 3.34997 3.36926 3.36977 3.37480 3.38752 3.39109 3.39561 3.39767 3.40247 3.42220 3.42943 3.43169 3.43735 3.43850 3.44843 3.45814 3.46243 3.47140 3.47661 3.48388 3.49039 3.50152 3.51395 3.51488 3.52203 3.52429 3.53354 3.53708 3.54709 3.54799 3.55570 3.55853 3.56410 3.56819 3.57377 3.58031 3.58237 3.58823 3.60066 3.60490 3.60882 3.61448 3.61772 3.63250 3.63507 3.63903 3.64518 3.65415 3.66192 3.67262 3.67350 3.67937 3.68563 3.68979 3.70588 3.70719 3.71523 3.72024 3.72484 3.73278 3.73545 3.74332 3.75839 3.76510 3.77231 3.78212 3.78993 3.79319 3.79765 3.80565 3.81299 3.81726 3.82000 3.82165 3.83196 3.83911 3.85243 3.85465 3.86622 3.87119 3.87649 3.88347 3.89090 3.89716 3.91533 3.91664 3.93404 3.93820 3.94061 3.95890 3.96277 3.97341 3.97693 3.98139 3.98903 3.99898 4.01634 4.01923 4.04733 4.06371 4.07472 4.08554 4.09167 4.10036 4.11649 4.12271 4.13571 4.15204 4.15851 4.16582 4.17631 4.18181 4.19180 4.20080 4.20789 4.21733 4.22484 4.22756 4.23324 4.24162 4.24361 4.24552 4.25842 4.26480 4.27087 4.27565 4.28232 4.29150 4.29585 4.30236 4.31027 4.31605 4.32240 4.32563 4.32924 4.34140 4.34231 4.34806 4.35464 4.35864 4.36645 4.37704 4.38285 4.39217 4.39677 4.40242 4.40968 4.41136 4.42311 4.43303 4.43477 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5.84357 5.85633 5.86218 5.87441 5.90242 5.90801 5.91735 5.93565 5.93710 5.94426 5.96393 5.96984 5.97853 5.99080 5.99456 6.04451 6.08314 6.12052 6.14934 6.18152 6.21372 6.21795 6.27424 6.32048 6.33691 6.34464 6.36329 6.36914 6.39366 6.49025 6.55077 6.57471 6.60091 6.63152 6.67786 6.76978 6.82099 6.86955 6.94305 6.95999 6.97553 7.12139 7.13963 7.14521 7.17434 7.19211 7.21574 7.23773 7.25271 7.26462 7.26826 7.28610 7.30202 7.32031 7.32698 7.33170 7.34463 7.34730 7.36066 7.36758 7.36952 7.37908 7.38634 7.40307 7.41597 7.42535 7.43145 7.44413 7.45753 7.47099 7.48556 7.49610 7.50377 7.53529 7.53878 7.56359 7.57772 7.60435 7.63628 7.64640 7.67692 7.68441 7.70236 7.71962 7.74802 7.80788 7.86579 7.87804 7.91229 7.92587 7.93198 7.95035 7.95127 7.96123 7.96344 7.97472 7.98216 7.99063 8.00218 8.01879 8.04054 8.05336 8.05795 8.10351 8.11809 8.13112 8.14191 8.14290 8.16942 8.24519 8.28133 8.29870 8.34998 8.35638 8.36982 8.45428 8.45976 8.49231 8.54019 8.60487 8.75972 9.20885 9.37345 10.34909 10.37287 10.39359 10.41022 10.46808 10.49751 10.50787 10.55566 10.56097 10.60977 10.64292 10.65129 10.65582 10.68130 10.71947 10.72565 10.76199 10.84679 10.94545 10.98435 11.01899 11.11909 11.16406 11.18899 11.24045 11.30247 11.41309 11.45618 11.52069 11.70634 14.34854 14.35215 14.39072 14.40502 14.40784 14.42151 14.45731 14.46286 14.47219 14.47872 14.48092 14.48846 14.49984 14.50376 14.51165 14.52194 14.54090 14.55267 14.65834 14.69947 14.73366 14.81545 14.85099 14.87734 14.99841 15.02228 15.07226 15.10559 15.12739 15.13644 17.85101 17.99215 18.26220 24.09478 24.28493 24.29291 24.36702 24.38325 24.62231 24.94440 24.97915 25.15099 25.18216 25.23264 25.24327 25.34078 25.40214 25.58302 25.77626 35.97817 35.99628 36.11380 36.12783 36.30811 36.40110 50.07360 50.20943 50.26017 50.27723 50.48573 50.49330 190.29333 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 49 S O O O O O O N N N N N N 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 H 0.628726 -0.420980 -0.437774 -0.784544 -0.728599 -0.613211 -0.661039 -0.869202 -0.518157 -0.561835 -0.743326 -1.041057 -0.729007 0.749844 0.611932 0.772598 -0.544175 -0.385882 -0.270290 -0.277509 -0.142742 -0.433505 1.392539 1.448398 0.781385 0.754829 -0.398629 -0.102041 -0.216648 0.308748 0.166782 0.142671 0.135039 0.138851 0.338950 0.130369 0.160067 0.150722 0.143601 0.148970 0.308952 0.155922 0.168787 0.149383 0.175598 0.152559 0.174490 0.252553 0.236885 -0.00000 7.7511 5.1513 0.7463 9.3366 -194.1399 -160.6375 -178.4511 -7.6223 -2.2513 -6.2450 -16.3971 17.1053 -0.7083 -7.6223 -2.2513 -6.2450 77.4012 65.9162 -14.3366 49.4736 44.3855 -3.5597 29.3080 -0.2072 -9.4786 9.8546 -6364.7508 -4330.4243 -1980.6863 71.5052 -4.4280 -131.3590 -53.2688 35.5459 -19.1952 -1677.7229 -1393.5098 -1074.0534 -90.6514 -14.3865 9.3626 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-03-25T00:00:00.000 0 Single Point orthosulfamuron CONF435 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1800.4133962 RMSD=1.307e-09 Dipole=-2.8408654,-1.192058,-2.0004127 Quadrupole=-10.1605835,-2.3603493,12.5209327,-4.8848889,-3.5456236,-6.5239541 PG=C01 [X(C16H20N6O6S1)] 0 2.0844635808 1.0635030484 2.1904185029 0 3.0009384193 2.169024883 2.3302053875 0 1.6489174249 0.2680599205 3.3295603059 0 3.7989531737 0.288111758 -1.5049190863 0 1.2975892946 2.5169310708 -0.4342671547 0 -4.0429129973 -1.2209951374 -1.7846437919 0 -2.4696440058 -1.492457295 2.6088191081 0 2.7305265156 0.0521016091 1.0235117775 0 2.1129570545 0.6075374649 -2.985923664 0 0.5836314844 1.5812756778 1.5495584619 0 -0.8356271075 1.7329168127 -0.306764194 0 -2.4514618523 0.2784107066 -1.0490817191 0 -1.6850843415 0.1593750843 1.2043451032 0 1.9138770456 -0.9025342108 0.3627128765 0 1.8096418199 -0.9026491113 -1.045992482 0 2.6393699682 0.0573366175 -1.8537779984 0 1.2026853476 -1.8464514599 1.1103255281 0 1.0294707887 -1.8882653355 -1.6606678272 0 0.3923065427 -2.7818742208 0.4780230585 0 0.3115298307 -2.8147751802 -0.9125831566 0 2.9854337544 1.4870447412 -3.763130404 0 0.6897616946 0.7883064459 -3.2484884692 0 0.4387476961 1.9852090882 0.2352781798 0 -1.6976464672 0.6753687903 -0.0234159455 0 -3.2541094838 -0.762348949 -0.8053590371 0 -2.4737488516 -0.9028226003 1.4125090572 0 -3.3046071616 -1.4183989568 0.4234386091 0 -3.9962716139 -0.5604689439 -3.0611687921 0 -1.6526230213 -0.9243212218 3.6555251099 0 3.3779921674 0.5438371886 0.4053088575 0 1.305314754 -1.8412167942 2.1865483621 0 0.9925453203 -1.9277436574 -2.7427709019 0 -0.1586831532 -3.4995591782 1.0746221269 0 -0.2945903826 -3.562246018 -1.4102188531 0 -0.2005960832 1.0234197354 1.9093122833 0 2.6315289961 1.5079272872 -4.7959698763 0 4.0067158647 1.1155001094 -3.7317742014 0 2.9705731017 2.5033576196 -3.354245802 0 0.453937035 1.8579627471 -3.2213981539 0 0.4320824408 0.402573745 -4.2400831735 0 0.0785008745 0.2820778148 -2.5083204103 0 -3.9466426103 -2.2680153981 0.5962554239 0 -4.2805679212 0.4888741613 -2.9658903899 0 -4.7137140353 -1.0948407021 -3.6803570439 0 -2.9959367432 -0.6247893608 -3.4937045646 0 -1.8229886377 -1.5631197369 4.5189863603 0 -1.9680288177 0.0974646033 3.8746091197 0 -0.5971320894 -0.9285160604 3.3836766661 0 -0.9146516362 2.0710259792 -1.2555647121