Gaussian 16 GINC-BELVIS10 ALCAMI Optimization orthosulfamuron CONF441 gas EM64L-G16RevC.01 8-Sep-2024 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 404.27279999999973 0 1 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:1.5259,1.0399,2.016;1.8711,2.4233,2.1776;1.2308,.1972,3.1511;4.2074,.9658,-1.1846;.8477,1.8889,-.8084;-5.6193,-.0763,-1.359;-3.4923,-1.0992,2.6394;2.7145,.3768,1.0967;2.8734,.4959,-2.9418;.1314,.8681,1.0978;-1.281,1.1451,-.7213;-3.4461,.5375,-1.0412;-2.3715,.017,.9944;2.5576,-.8449,.423;2.8267,-.925,-.951;3.3414,.2705,-1.6907;2.1506,-1.9846,1.1112;2.7389,-2.1607,-1.5848;2.0312,-3.1944,.4496;2.3384,-3.2933,-.8983;3.4597,1.5859,-3.6918;1.5721,.0792,-3.4115;-.0206,1.3455,-.1693;-2.4093,.5383,-.2212;-4.5472,-.0434,-.5885;-3.4832,-.5637,1.434;-4.6366,-.6286,.6698;-5.5492,.52,-2.6444;-2.3142,-1.0309,3.4318;3.2791,1.0673,.6062;1.9601,-1.9297,2.1728;2.9969,-2.2338,-2.6339;1.7232,-4.0719,1.0024;2.2776,-4.245,-1.4082;-.6682,.3959,1.5296;3.3237,1.3947,-4.7563;4.5228,1.6663,-3.4862;2.9883,2.5409,-3.4456;1.0792,-.5742,-2.6995;.9334,.9539,-3.5553;1.6507,-.4469,-4.3654;-5.5402,-1.0982,1.0263;-5.3312,1.5866,-2.5845;-6.5303,.3751,-3.0882;-4.7932,.0451,-3.2702;-2.0271,-.0013,3.6489;-1.473,-1.5397,2.9591;-2.558,-1.5348,4.3628;-1.3852,1.5215,-1.6512; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479497/Gau-1446418.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479497/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization orthosulfamuron CONF441 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 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 1.435 1.4441 1.6424 1.6785 1.2205 1.2073 1.3207 1.4187 1.319 1.4214 1.404 1.0178 1.3546 1.4472 1.4449 1.3626 1.0241 1.3905 1.3753 1.0086 1.3219 1.3247 1.3231 1.3291 1.4024 1.3922 1.497 1.3916 1.384 1.0799 1.3836 1.0828 1.3861 1.0819 1.0814 1.0901 1.0857 1.0931 1.0848 1.0925 1.0922 1.3905 1.3852 1.079 1.0903 1.0866 1.0903 1.0907 1.0908 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 121.5436 106.15 111.1071 110.6274 101.5655 104.7007 118.5569 118.9604 122.6142 113.4097 114.9009 117.6424 124.2916 114.4327 124.4412 117.7229 117.8117 131.5198 113.9467 114.5304 116.1194 116.8781 119.8904 120.5209 119.5847 120.2997 118.9992 120.3812 122.2291 119.6032 118.0628 120.2993 119.7262 119.9419 121.2776 119.0893 119.6316 120.5378 119.2997 120.1374 119.227 120.1804 120.5891 108.8683 110.7516 111.5078 108.6656 108.6227 108.3595 111.6822 109.7832 110.9757 107.6374 108.4132 108.226 124.729 120.4421 114.8208 114.7186 118.9769 126.3041 119.0964 117.7297 123.1739 119.0411 118.6491 122.3098 115.2147 122.4119 122.3733 111.7975 105.6282 111.793 109.4788 108.6092 109.476 111.9955 112.0367 105.633 108.8817 109.0437 109.1461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -162.1119 -16.8531 64.1826 -150.5586 -44.4942 100.7646 57.8128 -120.3548 -171.541 10.2914 -56.3619 125.4705 -0.2625 179.7619 -60.9402 -179.9392 61.0677 0.3464 -179.7102 61.7139 -60.9716 -179.7017 127.2166 -53.5128 -17.5743 161.6963 1.4224 -174.8376 -155.8431 27.8969 156.0008 36.583 -84.1709 -44.5288 -163.9467 75.2995 -9.2997 110.0094 -130.3953 -167.212 -47.9029 71.6924 3.9005 -177.1403 -177.9334 1.0258 178.4158 -0.5921 -2.2794 178.7128 179.7182 -0.5149 0.4165 -179.8166 179.8228 0.0758 179.9189 -0.107 -179.7412 -0.0039 179.901 -0.0403 2.8401 176.3702 -176.4373 -2.9072 -178.3031 -0.3785 0.9697 178.8942 42.6814 -140.9573 -130.7587 45.6027 2.7506 -176.8018 176.2752 -3.2772 1.2128 179.3952 -176.7073 1.4751 -0.603 -179.924 178.947 -0.374 -1.4034 177.9148 -179.5705 -0.2524 -179.9581 -0.0522 0.0674 179.9733 -179.9313 0.1628 0.0102 -179.8957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3214.1051603340 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= 1.11D-06 NBF= 766 NBsUse= 764 1.00D-06 EigRej= 8.01D-07 NBFU= 764 Berny optimization. local minimum Step number 40 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00501 0.00656 0.00798 0.01052 0.01162 0.01353 0.01444 0.01458 0.01607 0.01719 0.01835 0.01995 0.02135 0.02224 0.02241 0.02251 0.02259 0.02281 0.02293 0.02302 0.02396 0.02458 0.02487 0.02589 0.02620 0.02745 0.02749 0.02972 0.03278 0.03788 0.04114 0.04655 0.05685 0.06822 0.07404 0.07594 0.07688 0.07742 0.08245 0.10195 0.10231 0.10768 0.10781 0.12072 0.13342 0.13975 0.14482 0.14716 0.15029 0.15782 0.15935 0.15984 0.15987 0.15996 0.15999 0.16001 0.16003 0.16005 0.16017 0.16026 0.16032 0.16100 0.16127 0.16156 0.16359 0.16590 0.19985 0.21992 0.22463 0.22765 0.23351 0.23715 0.23853 0.24150 0.24204 0.24583 0.24793 0.24974 0.25014 0.25140 0.25453 0.26150 0.26698 0.27439 0.27818 0.30691 0.32101 0.34465 0.34544 0.34599 0.34744 0.34781 0.34804 0.34847 0.35020 0.35171 0.35234 0.35272 0.35437 0.35647 0.35783 0.35847 0.36024 0.36120 0.37031 0.38485 0.38862 0.40451 0.40668 0.41154 0.42115 0.42834 0.43237 0.43917 0.44678 0.44948 0.45756 0.46014 0.46300 0.46637 0.47021 0.47905 0.48221 0.48976 0.50246 0.53146 0.55122 0.56592 0.59451 0.60215 0.61380 0.62165 0.62724 0.68111 0.91786 0.94145 0.97173 1.01077 1.02654 1.10575 -5.70509814e-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 2.72647 2.75152 3.16333 3.23538 2.32947 2.29016 2.52935 2.71759 2.52038 2.72933 2.68224 1.93007 2.57835 2.76356 2.75598 2.61265 1.94158 2.66001 2.63333 1.90928 2.51967 2.52608 2.51681 2.53085 2.66931 2.64277 2.84249 2.64424 2.62631 2.04300 2.62765 2.04743 2.63304 2.04807 2.04731 2.06357 2.05456 2.07038 2.05083 2.07055 2.06877 2.63404 2.62828 2.03874 2.06234 2.05595 2.06307 2.06277 2.05968 2.05507 2.13268 1.86010 1.94058 1.90794 1.76795 1.83392 2.06346 2.06907 2.10481 1.95592 1.98983 2.04120 2.18447 1.99540 2.13644 1.95388 1.99487 2.23659 1.95237 1.97845 2.01637 2.03194 2.10220 2.09180 2.08918 2.08845 2.07076 2.11893 2.12033 2.07880 2.08298 2.10319 2.07224 2.10768 2.11863 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-0.00007 -0.00011 0.00008 0.00011 0.00002 0.00006 -0.00011 -0.00007 -0.00008 -0.00004 -0.00014 -0.00018 0.00007 0.00004 2.72649 2.75152 3.16322 3.23541 2.32948 2.29016 2.52935 2.71760 2.52040 2.72933 2.68222 1.93005 2.57828 2.76356 2.75595 2.61265 1.94160 2.66005 2.63334 1.90928 2.51967 2.52608 2.51681 2.53085 2.66931 2.64274 2.84253 2.64421 2.62632 2.04301 2.62766 2.04743 2.63303 2.04807 2.04731 2.06357 2.05456 2.07038 2.05082 2.07055 2.06877 2.63404 2.62826 2.03874 2.06234 2.05595 2.06307 2.06277 2.05969 2.05507 2.13274 1.86011 1.94054 1.90797 1.76787 1.83393 2.06344 2.06910 2.10486 1.95597 1.98988 2.04126 2.18456 1.99543 2.13648 1.95392 1.99483 2.23655 1.95233 1.97845 2.01637 2.03195 2.10219 2.09178 2.08921 2.08840 2.07075 2.11897 2.12034 2.07872 2.08304 2.10317 2.07224 2.10770 2.11862 2.07533 2.08923 2.09881 2.08481 2.09932 2.08433 2.09615 2.10263 1.89745 1.91734 1.92995 1.91583 1.90791 1.89537 1.94875 1.90351 1.92737 1.89372 1.89741 1.89195 2.18841 2.10307 1.99170 2.00340 2.06646 2.21326 2.07975 2.05144 2.15190 2.08091 2.06666 2.13561 2.01621 2.13343 2.13354 1.93441 1.83194 1.93300 1.92857 1.90704 1.92821 1.92857 1.94504 1.82938 1.91080 1.92328 1.92570 -2.81218 -0.39347 1.13394 -2.73054 -0.75133 1.66737 1.23588 -2.57968 -2.75553 -0.28791 -0.76977 1.69785 -0.00800 -3.13498 -1.05236 -3.13471 1.06728 0.04542 -3.09473 1.06046 -1.06817 3.13206 2.15485 -0.98190 -0.25096 2.89548 -0.00410 -3.09544 -2.75249 0.43937 2.72566 0.62893 -1.46287 -0.76684 -2.86358 1.32781 -0.16774 1.92487 -2.28103 -2.92513 -0.83252 1.24476 -0.53468 2.61086 -2.98814 0.15740 2.57055 -0.57477 -0.03208 3.10578 -2.57466 0.55553 0.02143 -3.13157 3.10684 -0.02222 3.14159 -0.01550 -3.07831 0.05035 3.10144 -0.04164 0.06979 3.10488 -3.07664 -0.04155 3.13423 -0.02018 -0.00255 3.12623 0.67666 -2.51398 -2.35540 0.73714 0.05583 -3.08032 3.08898 -0.04717 0.03406 -3.13128 -3.09445 0.02339 -0.02517 3.12971 3.11094 -0.01737 -0.02039 3.10787 -3.13803 -0.00977 -3.13582 0.00378 0.02103 -3.12255 -3.13391 0.00967 0.00917 -3.13044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001282 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.736819e-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 1.674 1.7121 1.2327 1.2119 1.3385 1.4381 1.3337 1.4443 1.4194 1.0213 1.3644 1.4624 1.4584 1.3826 1.0274 1.4076 1.3935 1.0103 1.3334 1.3367 1.3318 1.3393 1.4125 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 1.0853 1.0957 1.0947 1.3939 1.3908 1.0789 1.0913 1.088 1.0917 1.0916 1.0899 1.0875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 122.1937 106.5757 111.1868 109.3171 101.2961 105.0757 118.2275 118.549 120.597 112.0661 114.0087 116.9522 125.1607 114.3282 122.4087 111.9491 114.2977 128.1473 111.8626 113.3566 115.5296 116.4216 120.4469 119.8514 119.7011 119.6593 118.6456 121.4055 121.4861 119.1062 119.3461 120.5041 118.7308 120.761 121.3885 118.9059 119.7048 120.2535 119.4502 120.2822 119.4222 120.1014 120.472 108.7153 109.856 110.58 109.7683 109.3148 108.5956 111.6536 109.0638 110.4301 108.5016 108.7136 108.4023 125.3836 120.4978 114.1183 114.7864 118.3991 126.8107 119.1613 117.5389 123.2941 119.2268 118.4113 122.3619 115.5201 122.237 122.2427 110.8339 104.9623 110.7526 110.4988 109.2652 110.4781 110.4987 111.4406 104.8162 109.4798 110.1963 110.3366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -161.1283 -22.5592 64.9734 -156.4575 -43.0488 95.5204 70.828 -147.7911 -157.8631 -16.4822 -44.0873 97.2937 -0.4583 -179.6228 -60.2937 -179.6036 61.1534 2.6043 -177.3256 60.7701 -61.1884 179.4649 123.4761 -56.2485 -14.3544 165.921 -0.2334 -177.3507 -157.6728 25.2099 156.1904 36.0571 -83.7942 -43.944 -164.0773 76.0714 -9.637 110.2595 -130.7182 -167.5932 -47.6967 71.3256 -30.6479 149.577 -171.2159 9.009 147.299 -32.9137 -1.8308 177.9564 -147.5282 31.8097 1.2269 -179.4352 178.0031 -1.2694 179.994 -0.8923 -176.3681 2.8811 177.6909 -2.3821 3.9805 177.8884 -176.2945 -2.3866 179.5844 -1.1526 -0.1422 179.1207 38.7696 -144.0439 -134.9655 42.221 3.2019 -176.4881 176.9987 -2.6912 1.9528 -179.4111 -177.2951 1.341 -1.4399 179.3234 178.2476 -0.9891 -1.1725 178.0614 -179.7972 -0.5633 -179.6632 0.2208 1.2096 -178.9064 -179.5515 0.5645 0.5209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0605976668 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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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:-2.123,-2.2207,-.4807;-3.342,-2.3506,-1.2414;-1.4429,-3.3712,.0973;-3.5474,1.4135,.921;-1.8718,.4596,-2.0211;4.3636,1.824,-.1309;3.0124,-2.6091,.4798;-2.4277,-1.0961,.7213;-2.0691,2.9395,.131;-.8731,-1.5331,-1.4274;.4014,.3576,-1.9605;2.3869,1.0951,-1.0708;1.7259,-1.1772,-.7896;-1.358,-.4437,1.3881;-1.2769,.9665,1.402;-2.379,1.7815,.7825;-.3737,-1.2007,2.0315;-.2315,1.5714,2.1084;.6843,-.5761,2.6812;.7536,.8146,2.7332;-3.1856,3.7208,-.3996;-.7809,3.2382,-.484;-.8803,-.2053,-1.8125;1.5586,.0643,-1.2416;3.4819,.8406,-.3476;2.814,-1.3971,-.0405;3.7535,-.4045,.2171;4.0937,3.117,-.6997;2.0699,-3.6576,.1663;-3.2057,-.4795,.4814;-.4589,-2.2784,2.0234;-.1978,2.6526,2.17;1.4428,-1.1796,3.1661;1.5598,1.305,3.2654;.0523,-1.8907,-1.16;-2.8694,4.7613,-.4987;-4.0349,3.6573,.2762;-3.4905,3.3397,-1.3805;-.031,2.4986,-.2222;-.8974,3.2447,-1.5735;-.4264,4.2247,-.1685;4.6346,-.5865,.8126;4.0307,3.0569,-1.7876;4.9363,3.7369,-.4006;3.1606,3.5254,-.3069;2.0467,-3.8416,-.9094;1.0673,-3.4092,.5142;2.445,-4.5342,.6892;.357,1.3171,-2.274; 0.2093599 0.1623991 0.1213156 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= 789 784 788 789 789 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= 7.47D-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 2.08224152e+00 2.15875135e+00 1.88939807e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 0.001811575 -0.000337594 -0.001326778 0.003512068 0.014244010 0.002502173 -0.003068696 -0.008558082 0.010423830 0.012506773 0.010053794 0.007324422 0.010303494 0.005964656 -0.009541944 -0.012732183 -0.004146677 -0.000762252 -0.007661001 -0.006431025 0.008326217 0.008353156 0.001455034 0.001349512 0.000129819 -0.000162813 -0.003063684 -0.004385238 -0.002689977 0.003876286 0.000502319 0.002308599 -0.005465717 0.000185978 0.004948068 -0.011298050 0.009104977 0.000070994 0.006742436 -0.000158852 -0.003299914 -0.000673000 0.000814703 0.001175060 -0.001775523 -0.007160019 -0.007910086 0.000388850 -0.000700658 -0.001365533 0.005161919 0.001485845 -0.001695742 -0.005064590 -0.002141347 -0.004409312 0.002975179 -0.000245039 -0.004272714 -0.002754932 0.003837787 0.005391098 -0.005388128 -0.008318381 -0.003227381 -0.002295292 -0.002697499 -0.000570228 0.000418515 0.000052809 0.000233103 0.000056969 0.002158451 -0.002600356 0.007609699 -0.005053514 0.000682576 -0.005842899 -0.004513856 -0.002270221 0.001682289 -0.001821353 0.004705892 -0.011861408 0.009635661 -0.000385098 0.008556740 -0.001033511 0.002109608 -0.001507440 -0.000640181 0.001911986 0.001165228 0.000083537 0.000598622 -0.000784517 -0.000400307 -0.001300095 0.000886178 -0.000032852 -0.001406987 -0.000709035 -0.001032913 -0.000602942 0.000712532 -0.000733479 -0.000557833 -0.001778980 0.001224988 -0.000472512 0.001995949 -0.001202264 0.001517879 0.001351060 0.000060046 -0.000136711 0.001053141 -0.000608799 0.002161440 0.000371458 0.000774306 -0.001026400 -0.001897920 0.000097300 0.000065028 -0.000094173 0.000747011 0.001103049 0.001707577 -0.001732754 -0.000733847 0.000307492 0.001605516 -0.001345747 0.000578394 -0.000622203 0.001538496 -0.001078098 0.000052925 -0.000358540 -0.001924242 -0.001274791 -0.000817650 0.000777515 0.000930645 0.000853026 -0.001412955 0.014244010 0.004311042 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1800.25607392610 -1800.25607589958 -0.000001973477 -1800.25607583190 0.000000067675 -1800.25607594204 -0.000000110134 -1800.25607594347 -0.000000001434 -1800.25607594385 -0.000000000378 -1800.25607594381 0.000000000043 -1800.25607594399 -0.000000000186 -1800.25607594393 0.000000000067 -1800.25607594 9 1.794349326697e+03 -1.096522354231e+04 3.998335613970e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414298581 LenY= 1413665761 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) PT568293.300S Mon Sep 9 19:45:43 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 0.627757 -0.053767 -0.172368 -0.266091 -0.200880 -0.156909 -0.177709 -0.377066 0.044103 -0.787825 -0.451471 -0.159667 -0.301398 0.378370 1.288510 -0.822609 -0.396573 -0.399707 -0.342024 -0.344895 -0.235333 -0.446319 0.162202 -0.047128 0.410578 0.526127 -0.625159 -0.230999 -0.231918 0.341150 0.160597 0.133678 0.130195 0.127216 0.474571 0.134501 0.171677 0.167054 0.162733 0.153811 0.154844 0.139894 0.160187 0.163466 0.157086 0.172993 0.171174 0.164585 0.348759 -0.00000 -89.10144 -19.19229 -19.19080 -19.13533 -19.13526 -19.12376 -19.10213 -14.38192 -14.36875 -14.36242 -14.36135 -14.34377 -14.34007 -10.34016 -10.32131 -10.30902 -10.30778 -10.29045 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1.04172 1.05031 1.05524 1.05839 1.06704 1.07007 1.07602 1.07894 1.09059 1.09944 1.10477 1.11725 1.12273 1.12501 1.12874 1.13797 1.15213 1.15809 1.16279 1.17003 1.17696 1.18288 1.19283 1.19404 1.19915 1.20637 1.20894 1.21529 1.22252 1.22784 1.23551 1.23832 1.24269 1.24878 1.25253 1.25603 1.26401 1.28748 1.29724 1.29869 1.30305 1.31359 1.31562 1.32735 1.33490 1.34575 1.35136 1.35351 1.35481 1.36671 1.37205 1.38501 1.39347 1.40357 1.41484 1.42072 1.43346 1.45105 1.45878 1.46883 1.47351 1.49366 1.50008 1.50387 1.50764 1.51486 1.51859 1.52293 1.53177 1.53816 1.54508 1.55203 1.55752 1.56798 1.57986 1.58147 1.58375 1.58881 1.59145 1.59736 1.60256 1.61586 1.62090 1.62432 1.62869 1.63584 1.64080 1.64771 1.65237 1.65935 1.66895 1.67706 1.68241 1.68610 1.69275 1.69664 1.70319 1.71162 1.71385 1.72459 1.72728 1.73667 1.75084 1.75506 1.75941 1.76807 1.77307 1.77492 1.77951 1.79353 1.79888 1.80177 1.80602 1.82174 1.82462 1.83027 1.83534 1.86144 1.86886 1.88174 1.89334 1.89613 1.90639 1.91033 1.91186 1.91574 1.92220 1.93277 1.94209 1.94898 1.96034 1.97075 1.97489 1.98286 1.98737 1.99819 2.00133 2.01053 2.01540 2.02155 2.02755 2.03220 2.05519 2.06001 2.06604 2.08193 2.09420 2.09653 2.10052 2.11543 2.11685 2.12153 2.13391 2.14984 2.16069 2.16809 2.17581 2.18281 2.20584 2.21808 2.24152 2.25179 2.25444 2.27872 2.28651 2.31579 2.32090 2.35824 2.36689 2.38000 2.39579 2.40344 2.41555 2.42553 2.43724 2.44897 2.45046 2.46035 2.46608 2.48229 2.48610 2.48789 2.49319 2.50352 2.51394 2.51704 2.52235 2.52970 2.53165 2.53943 2.55155 2.55450 2.56554 2.57444 2.57914 2.58434 2.59009 2.59227 2.61769 2.64251 2.65428 2.65991 2.66548 2.67238 2.67574 2.68264 2.68895 2.70678 2.72141 2.72953 2.74365 2.74610 2.75838 2.76540 2.77294 2.77553 2.77885 2.79275 2.79813 2.81297 2.81376 2.82041 2.82417 2.82654 2.83754 2.84390 2.84857 2.85447 2.86074 2.87020 2.87654 2.87963 2.88508 2.89187 2.89723 2.90298 2.92111 2.92994 2.93859 2.95286 2.96221 2.96826 2.97614 2.98731 2.98762 3.00705 3.00880 3.01369 3.02469 3.03668 3.04004 3.04672 3.05645 3.06605 3.06805 3.07879 3.10150 3.10406 3.11803 3.13759 3.14214 3.14821 3.16321 3.19002 3.19570 3.21478 3.22263 3.24052 3.27203 3.28090 3.33975 3.36404 3.36479 3.38430 3.38565 3.40310 3.41471 3.42641 3.45925 3.46704 3.49289 3.49373 3.51869 3.52856 3.54901 3.56483 3.58570 3.59303 3.61530 3.62096 3.66709 3.67766 3.72206 3.73990 3.75601 3.76941 3.77165 3.78276 3.79847 3.80186 3.81432 3.83694 3.88258 3.89069 3.94618 3.95713 3.97671 3.99600 4.00699 4.01820 4.03118 4.04586 4.06369 4.06846 4.07442 4.08455 4.10511 4.17416 4.17884 4.28174 4.29368 4.34684 4.41583 4.43416 4.60229 4.67887 4.74493 4.83192 4.84790 4.89125 4.97156 4.99724 5.02210 5.04311 5.04978 5.06137 5.07284 5.12716 5.14109 5.16832 5.17904 5.20941 5.26367 5.27269 5.28768 5.34674 5.37590 5.40699 5.76255 5.81978 5.83003 5.85211 8.19971 17.35201 17.43242 17.55646 23.64396 23.73599 23.85396 23.86846 23.89072 23.89833 23.91480 23.92282 23.93350 23.95988 23.97595 24.01134 24.04873 24.08074 24.08759 24.17569 35.53637 35.55398 35.58315 35.60392 35.68109 35.71188 49.87902 49.92773 49.93888 49.96771 50.03181 50.04034 189.31215 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 0.508647 0.001496 -0.205172 -0.252273 -0.178013 -0.119264 -0.118263 -0.371524 0.086066 -0.330278 -0.101527 -0.105638 -0.111696 0.023871 1.270600 -0.937490 -0.513667 -0.494862 -0.266415 -0.199137 -0.219432 -0.485559 0.083425 -0.056618 0.130104 0.311838 -0.553451 -0.212607 -0.227680 0.339865 0.172835 0.138575 0.134896 0.127570 0.349687 0.135282 0.174162 0.175477 0.163186 0.153737 0.158963 0.141677 0.164984 0.165398 0.159104 0.167499 0.186636 0.165642 0.269347 -0.00000 3.09100626e+00 2.11942288e+00 2.83265458e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.8566 5.3870 0.7200 9.5532 -196.2980 -161.2874 -179.5413 -7.7236 -2.3893 -6.4975 -17.2558 17.7548 -0.4990 -7.7236 -2.3893 -6.4975 78.0409 72.6004 -13.1141 51.5498 47.3856 -3.7944 31.5037 1.4765 -10.3517 10.4409 -6427.5970 -4343.0897 -1988.5992 63.0424 -10.0242 -135.5020 -56.6933 36.3737 -22.2278 -1685.0001 -1402.3424 -1077.8070 -95.6301 -16.5995 7.1223 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1800.2560759 4.904E-9 7.412E-6 -10.5723227,-2.1983814,12.770704,-4.9953196,-4.0957646,-6.8829481 C01 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Gaussian 16 GINC-BELVIS10 ALCAMI Optimization orthosulfamuron CONF441 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:2.0063,1.0431,2.2237;2.9275,2.1412,2.389;1.5414,.2445,3.3489;3.7936,.2755,-1.4393;1.2851,2.5158,-.4089;-4.0512,-1.1776,-1.8911;-2.5732,-1.4823,2.5331;2.6696,.0337,1.0647;2.1414,.6152,-2.9535;.523,1.5752,1.5545;-.8558,1.7464,-.3304;-2.4655,.307,-1.1143;-1.7479,.1713,1.1542;1.8607,-.9115,.3815;1.7868,-.9035,-1.0291;2.64,.055,-1.8137;1.1267,-1.8541,1.1085;1.0131,-1.8803,-1.6658;.3235,-2.7803,.4538;.2726,-2.8055,-.9384;3.0362,1.4928,-3.7071;.7254,.8076,-3.2448;.4086,1.9868,.2396;-1.7309,.6935,-.0709;-3.2802,-.7294,-.893;-2.548,-.8865,1.3401;-3.3612,-1.3913,.331;-3.9734,-.5108,-3.1629;-1.7745,-.9253,3.5998;3.3336,.5242,.4633;1.206,-1.8554,2.1867;.9994,-1.9138,-2.7487;-.2455,-3.497,1.0345;-.3278,-3.546,-1.4529;-.2725,1.0211,1.8948;2.7039,1.5225,-4.7469;4.0539,1.1136,-3.657;3.0203,2.5067,-3.2925;.0952,.3009,-2.521;.4964,1.8787,-3.2158;.4861,.4299,-4.2441;-4.0125,-2.2373,.4858;-4.2526,.5399,-3.0679;-4.6812,-1.0371,-3.7998;-2.9646,-.5796,-3.5746;-2.0877,.0974,3.8179;-.7136,-.9351,3.35;-1.9671,-1.5676,4.456;-.9122,2.0896,-1.279; Optimization orthosulfamuron CONF441 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: "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 1.674 1.7121 1.2327 1.2119 1.3385 1.4381 1.3337 1.4443 1.4194 1.0213 1.3644 1.4624 1.4584 1.3826 1.0274 1.4076 1.3935 1.0103 1.3334 1.3367 1.3318 1.3393 1.4125 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 1.0853 1.0957 1.0947 1.3939 1.3908 1.0789 1.0913 1.088 1.0917 1.0916 1.0899 1.0875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 122.1937 106.5757 111.1868 109.3171 101.2961 105.0757 118.2275 118.549 120.597 112.0661 114.0087 116.9522 125.1607 114.3282 122.4087 111.9491 114.2977 128.1473 111.8626 113.3566 115.5296 116.4216 120.4469 119.8514 119.7011 119.6593 118.6456 121.4055 121.4861 119.1062 119.3461 120.5041 118.7308 120.761 121.3885 118.9059 119.7048 120.2535 119.4502 120.2822 119.4222 120.1014 120.472 108.7153 109.856 110.58 109.7683 109.3148 108.5956 111.6536 109.0638 110.4301 108.5016 108.7136 108.4023 125.3836 120.4978 114.1183 114.7864 118.3991 126.8107 119.1613 117.5389 123.2941 119.2268 118.4113 122.3619 115.5201 122.237 122.2427 110.8339 104.9623 110.7526 110.4988 109.2652 110.4781 110.4987 111.4406 104.8162 109.4798 110.1963 110.3366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -161.1283 -22.5592 64.9734 -156.4575 -43.0488 95.5204 70.828 -147.7911 -157.8631 -16.4822 -44.0873 97.2937 -0.4583 -179.6228 -60.2937 -179.6036 61.1534 2.6043 -177.3256 60.7701 -61.1884 179.4649 123.4761 -56.2485 -14.3544 165.921 -0.2334 -177.3507 -157.6728 25.2099 156.1904 36.0571 -83.7942 -43.944 -164.0773 76.0714 -9.637 110.2595 -130.7182 -167.5932 -47.6967 71.3256 -30.6479 149.577 -171.2159 9.009 147.299 -32.9137 -1.8308 177.9564 -147.5282 31.8097 1.2269 -179.4352 178.0031 -1.2694 179.994 -0.8923 -176.3681 2.8811 177.6909 -2.3821 3.9805 177.8884 -176.2945 -2.3866 179.5844 -1.1526 -0.1422 179.1207 38.7696 -144.0439 -134.9655 42.221 3.2019 -176.4881 176.9987 -2.6912 1.9528 -179.4111 -177.2951 1.341 -1.4399 179.3234 178.2476 -0.9891 -1.1725 178.0614 -179.7972 -0.5633 -179.6632 0.2208 1.2096 -178.9064 -179.5515 0.5645 0.5209 -179.3631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00822 0.01045 0.01123 0.01249 0.01269 0.01395 0.01477 0.01576 0.01638 0.01729 0.01815 0.01950 0.02054 0.02253 0.02292 0.02391 0.02411 0.02652 0.02735 0.02843 0.02976 0.03957 0.04383 0.04719 0.04963 0.05079 0.05976 0.06040 0.06073 0.06182 0.06378 0.07687 0.08196 0.08353 0.08467 0.08495 0.08849 0.09921 0.11072 0.11238 0.11566 0.11962 0.12120 0.12286 0.12607 0.12665 0.12688 0.12853 0.13123 0.13577 0.14743 0.15907 0.16700 0.17030 0.17605 0.17856 0.18003 0.18439 0.18629 0.18634 0.18725 0.18927 0.19126 0.19217 0.19520 0.19737 0.20290 0.21098 0.21704 0.21839 0.22268 0.23297 0.23559 0.23781 0.24142 0.24609 0.24739 0.25156 0.26370 0.27245 0.27725 0.29343 0.31603 0.31880 0.32251 0.32570 0.32620 0.33064 0.33421 0.33545 0.33603 0.33739 0.33872 0.34406 0.34523 0.34720 0.34863 0.34960 0.35581 0.35694 0.35765 0.35848 0.36077 0.36242 0.36478 0.36786 0.37077 0.37891 0.38448 0.38755 0.40536 0.41480 0.41999 0.42704 0.43540 0.45304 0.45605 0.45971 0.46665 0.46851 0.49648 0.50899 0.51531 0.52508 0.55446 0.58260 0.59705 0.61081 0.62824 0.64525 0.76119 0.83968 1.08577 1.14827 Angle between quadratic step and forces= 77.49 degrees. 1 2 0.00067295 0.00000029 0.00000022 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 2.72647 2.75152 3.16333 3.23538 2.32947 2.29016 2.52935 2.71759 2.52038 2.72933 2.68224 1.93007 2.57835 2.76356 2.75598 2.61265 1.94158 2.66001 2.63333 1.90928 2.51967 2.52608 2.51681 2.53085 2.66931 2.64277 2.84249 2.64424 2.62631 2.04300 2.62765 2.04743 2.63304 2.04807 2.04731 2.06357 2.05456 2.07038 2.05083 2.07055 2.06877 2.63404 2.62828 2.03874 2.06234 2.05595 2.06307 2.06277 2.05968 2.05507 2.13268 1.86010 1.94058 1.90794 1.76795 1.83392 2.06346 2.06907 2.10481 1.95592 1.98983 2.04120 2.18447 1.99540 2.13644 1.95388 1.99487 2.23659 1.95237 1.97845 2.01637 2.03194 2.10220 2.09180 2.08918 2.08845 2.07076 2.11893 2.12033 2.07880 2.08298 2.10319 2.07224 2.10768 2.11863 2.07530 2.08924 2.09882 2.08480 2.09932 2.08431 2.09616 2.10263 1.89744 1.91735 1.92999 1.91582 1.90790 1.89535 1.94872 1.90352 1.92737 1.89371 1.89741 1.89198 2.18836 2.10308 1.99174 2.00340 2.06645 2.21326 2.07976 2.05144 2.15189 2.08090 2.06667 2.13562 2.01621 2.13344 2.13354 1.93442 1.83194 1.93300 1.92857 1.90704 1.92821 1.92857 1.94501 1.82939 1.91078 1.92329 1.92574 -2.81222 -0.39373 1.13400 -2.73070 -0.75134 1.66715 1.23618 -2.57944 -2.75523 -0.28767 -0.76947 1.69810 -0.00800 -3.13501 -1.05232 -3.13467 1.06733 0.04545 -3.09492 1.06064 -1.06794 3.13225 2.15506 -0.98172 -0.25053 2.89587 -0.00407 -3.09535 -2.75191 0.44000 2.72604 0.62932 -1.46248 -0.76697 -2.86369 1.32770 -0.16820 1.92439 -2.28146 -2.92505 -0.83246 1.24487 -0.53491 2.61061 -2.98828 0.15724 2.57085 -0.57445 -0.03195 3.10592 -2.57485 0.55518 0.02141 -3.13173 3.10674 -0.02216 3.14149 -0.01557 -3.07820 0.05028 3.10129 -0.04158 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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:-2.123,-2.2207,-.4807;-3.342,-2.3506,-1.2414;-1.4429,-3.3712,.0973;-3.5474,1.4135,.921;-1.8718,.4596,-2.0211;4.3636,1.824,-.1309;3.0124,-2.6091,.4798;-2.4277,-1.0961,.7213;-2.0691,2.9395,.131;-.8731,-1.5331,-1.4274;.4014,.3576,-1.9605;2.3869,1.0951,-1.0708;1.7259,-1.1772,-.7896;-1.358,-.4437,1.3881;-1.2769,.9665,1.402;-2.379,1.7815,.7825;-.3737,-1.2007,2.0315;-.2315,1.5714,2.1084;.6843,-.5761,2.6812;.7536,.8146,2.7332;-3.1856,3.7208,-.3996;-.7809,3.2382,-.484;-.8803,-.2053,-1.8125;1.5586,.0643,-1.2416;3.4819,.8406,-.3476;2.814,-1.3971,-.0405;3.7535,-.4045,.2171;4.0937,3.117,-.6997;2.0699,-3.6576,.1663;-3.2057,-.4795,.4814;-.4589,-2.2784,2.0234;-.1978,2.6526,2.17;1.4428,-1.1796,3.1661;1.5598,1.305,3.2654;.0523,-1.8907,-1.16;-2.8694,4.7613,-.4987;-4.0349,3.6573,.2762;-3.4905,3.3397,-1.3805;-.031,2.4986,-.2222;-.8974,3.2447,-1.5735;-.4264,4.2247,-.1685;4.6346,-.5865,.8126;4.0307,3.0569,-1.7876;4.9363,3.7369,-.4006;3.1606,3.5254,-.3069;2.0467,-3.8416,-.9094;1.0673,-3.4092,.5142;2.445,-4.5342,.6892;.357,1.3171,-2.274; 0.2093599 0.1623991 0.1213156 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= 7.47D-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 -1800.25607594390 -1800.25607594393 -0.000000000027 -1800.25607594 2 1.794349326039e+03 -1.096522353849e+04 3.998335610813e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414298581 LenY= 1413665761 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= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 8.89D-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= 3.48D-11 4.07D-07. 5 vectors produced by pass 7 Test12= 7.25D-14 1.00D-09 XBig12= 4.75D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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. 287.998 9.225 298.952 35.530 -16.908 206.873 454.670 18.004 471.438 79.495 -33.317 334.706 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT195370.900S 2024-09-10T02:34:15.000 -89.10144 -19.19229 -19.19080 -19.13533 -19.13526 -19.12376 -19.10213 -14.38192 -14.36875 -14.36242 -14.36135 -14.34377 -14.34007 -10.34016 -10.32131 -10.30902 -10.30778 -10.29045 -10.24831 -10.24726 -10.23949 -10.22243 -10.21250 -10.20535 -10.20444 -10.20076 -10.19852 -10.19738 -10.19600 -8.15999 -6.12324 -6.12207 -6.12182 -1.15307 -1.11959 -1.11419 -1.09322 -1.05725 -1.03685 -1.03510 -0.96704 -0.95915 -0.95147 -0.93519 -0.91896 -0.87671 -0.82226 -0.79043 -0.77162 -0.76479 -0.73897 -0.72799 -0.71909 -0.71358 -0.69171 -0.65894 -0.65076 -0.64252 -0.61304 -0.59576 -0.59080 -0.58113 -0.57183 -0.55162 -0.54516 -0.53492 -0.53279 -0.52242 -0.51980 -0.51012 -0.50008 -0.49880 -0.49653 -0.49286 -0.48676 -0.48114 -0.47287 -0.46698 -0.46291 -0.45646 -0.45505 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 0.508647 0.001496 -0.205172 -0.252273 -0.178013 -0.119264 -0.118263 -0.371524 0.086066 -0.330278 -0.101527 -0.105638 -0.111696 0.023871 1.270600 -0.937490 -0.513667 -0.494862 -0.266415 -0.199137 -0.219432 -0.485559 0.083425 -0.056618 0.130104 0.311838 -0.553451 -0.212607 -0.227680 0.339865 0.172835 0.138575 0.134896 0.127570 0.349687 0.135282 0.174162 0.175477 0.163186 0.153737 0.158963 0.141677 0.164984 0.165398 0.159104 0.167499 0.186636 0.165642 0.269347 -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 0.508647 0.001496 -0.205172 -0.252273 -0.178013 -0.119264 -0.118263 -0.031659 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Gaussian 16 10-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C16H20N6O6S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.27279999999973 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction orthosulfamuron CONF441 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:-2.123,-2.2207,-.4807;-3.342,-2.3506,-1.2414;-1.4429,-3.3712,.0973;-3.5474,1.4135,.921;-1.8718,.4596,-2.0211;4.3636,1.824,-.1309;3.0124,-2.6091,.4798;-2.4277,-1.0961,.7213;-2.0691,2.9395,.131;-.8731,-1.5331,-1.4274;.4014,.3576,-1.9605;2.3869,1.0951,-1.0708;1.7259,-1.1772,-.7896;-1.358,-.4437,1.3881;-1.2769,.9665,1.402;-2.379,1.7815,.7825;-.3737,-1.2007,2.0315;-.2315,1.5714,2.1084;.6843,-.5761,2.6812;.7536,.8146,2.7332;-3.1856,3.7208,-.3996;-.7809,3.2382,-.484;-.8803,-.2053,-1.8125;1.5586,.0643,-1.2416;3.4819,.8406,-.3476;2.814,-1.3971,-.0405;3.7535,-.4045,.2171;4.0937,3.117,-.6997;2.0699,-3.6576,.1663;-3.2057,-.4795,.4814;-.4589,-2.2784,2.0234;-.1978,2.6526,2.17;1.4428,-1.1796,3.1661;1.5598,1.305,3.2654;.0523,-1.8907,-1.16;-2.8694,4.7613,-.4987;-4.0349,3.6573,.2762;-3.4905,3.3397,-1.3805;-.031,2.4986,-.2222;-.8974,3.2447,-1.5735;-.4264,4.2247,-.1685;4.6346,-.5865,.8126;4.0307,3.0569,-1.7876;4.9363,3.7369,-.4006;3.1606,3.5254,-.3069;2.0467,-3.8416,-.9094;1.0673,-3.4092,.5142;2.445,-4.5342,.6892;.357,1.3171,-2.274; 0.2093599 0.1623991 0.1213156 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= 7.47D-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 -1800.25607594426 -1800.25607594380 0.000000000467 -1800.25607594 2 1.794349326402e+03 -1.096522354143e+04 3.998335613386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414298581 LenY= 1413665761 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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0.30626 0.30802 0.31022 0.31279 0.31644 0.31737 0.31991 0.32400 0.32528 0.32763 0.32796 0.33084 0.33572 0.34034 0.34268 0.34449 0.34939 0.35180 0.35505 0.35886 0.35966 0.36557 0.36996 0.37134 0.37685 0.37802 0.38491 0.38780 0.38946 0.39193 0.39572 0.40256 0.40555 0.40776 0.40990 0.41081 0.41651 0.41830 0.42122 0.42433 0.42960 0.43358 0.43599 0.44023 0.44227 0.44951 0.45745 0.46404 0.46555 0.47259 0.47499 0.48137 0.48881 0.49160 0.50239 0.51111 0.51389 0.52017 0.52118 0.53085 0.53618 0.54457 0.55008 0.55321 0.55922 0.56212 0.56788 0.57111 0.57265 0.58316 0.58602 0.58958 0.59709 0.60189 0.60546 0.61305 0.61581 0.62661 0.62997 0.63690 0.63805 0.64549 0.65005 0.65718 0.66526 0.66910 0.67258 0.67846 0.68465 0.69026 0.69304 0.69431 0.70081 0.70305 0.70652 0.70741 0.71596 0.71899 0.72723 0.73000 0.73383 0.73725 0.74004 0.74208 0.75095 0.75344 0.75729 0.76500 0.76705 0.77282 0.77817 0.78403 0.78721 0.79206 0.79629 0.80420 0.81124 0.82094 0.83199 0.83704 0.83811 0.84682 0.85663 0.86080 0.86872 0.87003 0.88350 0.88943 0.89476 0.90325 0.90999 0.91571 0.92230 0.92640 0.93072 0.93990 0.94129 0.94454 0.96215 0.96437 0.97285 0.97690 0.98344 0.99121 0.99857 1.00407 1.00645 1.01487 1.02194 1.02611 1.03264 1.03515 1.04172 1.05031 1.05524 1.05839 1.06704 1.07007 1.07602 1.07894 1.09059 1.09944 1.10477 1.11725 1.12273 1.12501 1.12874 1.13797 1.15213 1.15809 1.16279 1.17003 1.17696 1.18288 1.19283 1.19404 1.19915 1.20637 1.20894 1.21529 1.22252 1.22784 1.23551 1.23832 1.24269 1.24878 1.25253 1.25603 1.26401 1.28748 1.29724 1.29869 1.30305 1.31359 1.31562 1.32735 1.33490 1.34575 1.35136 1.35351 1.35481 1.36671 1.37205 1.38501 1.39347 1.40357 1.41484 1.42072 1.43346 1.45105 1.45878 1.46883 1.47351 1.49366 1.50008 1.50387 1.50764 1.51486 1.51859 1.52293 1.53177 1.53816 1.54508 1.55203 1.55752 1.56798 1.57986 1.58147 1.58375 1.58881 1.59145 1.59736 1.60256 1.61586 1.62090 1.62432 1.62869 1.63584 1.64080 1.64771 1.65237 1.65935 1.66895 1.67706 1.68241 1.68610 1.69275 1.69664 1.70319 1.71162 1.71385 1.72459 1.72728 1.73667 1.75084 1.75506 1.75941 1.76807 1.77307 1.77492 1.77951 1.79353 1.79888 1.80177 1.80602 1.82174 1.82462 1.83027 1.83534 1.86144 1.86886 1.88174 1.89334 1.89613 1.90639 1.91033 1.91186 1.91574 1.92220 1.93277 1.94209 1.94898 1.96034 1.97075 1.97489 1.98286 1.98737 1.99819 2.00133 2.01053 2.01540 2.02155 2.02755 2.03220 2.05519 2.06001 2.06604 2.08193 2.09420 2.09653 2.10052 2.11543 2.11685 2.12153 2.13391 2.14984 2.16069 2.16809 2.17581 2.18281 2.20584 2.21808 2.24152 2.25179 2.25444 2.27872 2.28651 2.31579 2.32090 2.35824 2.36689 2.38000 2.39579 2.40344 2.41555 2.42553 2.43724 2.44897 2.45046 2.46035 2.46608 2.48229 2.48610 2.48789 2.49319 2.50352 2.51394 2.51704 2.52235 2.52970 2.53165 2.53943 2.55155 2.55450 2.56554 2.57444 2.57914 2.58434 2.59009 2.59227 2.61769 2.64251 2.65428 2.65991 2.66548 2.67238 2.67574 2.68264 2.68895 2.70678 2.72141 2.72953 2.74365 2.74610 2.75838 2.76540 2.77294 2.77553 2.77885 2.79275 2.79813 2.81297 2.81376 2.82041 2.82417 2.82654 2.83754 2.84390 2.84857 2.85447 2.86074 2.87020 2.87654 2.87963 2.88508 2.89187 2.89723 2.90298 2.92111 2.92994 2.93859 2.95286 2.96221 2.96826 2.97614 2.98731 2.98762 3.00705 3.00880 3.01369 3.02469 3.03668 3.04004 3.04672 3.05645 3.06605 3.06805 3.07879 3.10150 3.10406 3.11803 3.13759 3.14214 3.14821 3.16321 3.19002 3.19570 3.21478 3.22263 3.24052 3.27203 3.28090 3.33975 3.36404 3.36479 3.38430 3.38565 3.40310 3.41471 3.42641 3.45925 3.46704 3.49289 3.49373 3.51869 3.52856 3.54901 3.56483 3.58570 3.59303 3.61530 3.62096 3.66709 3.67766 3.72206 3.73990 3.75601 3.76941 3.77165 3.78276 3.79847 3.80186 3.81432 3.83694 3.88258 3.89069 3.94618 3.95713 3.97671 3.99600 4.00699 4.01820 4.03118 4.04586 4.06369 4.06846 4.07442 4.08455 4.10511 4.17416 4.17884 4.28174 4.29368 4.34684 4.41583 4.43416 4.60229 4.67887 4.74493 4.83192 4.84790 4.89125 4.97156 4.99724 5.02210 5.04311 5.04979 5.06137 5.07284 5.12716 5.14109 5.16832 5.17904 5.20941 5.26367 5.27269 5.28768 5.34674 5.37590 5.40699 5.76255 5.81978 5.83003 5.85211 8.19971 17.35201 17.43242 17.55646 23.64396 23.73599 23.85396 23.86846 23.89072 23.89833 23.91480 23.92282 23.93350 23.95988 23.97595 24.01134 24.04873 24.08074 24.08759 24.17569 35.53637 35.55398 35.58315 35.60392 35.68109 35.71188 49.87902 49.92773 49.93888 49.96771 50.03181 50.04034 189.31215 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 0.508647 0.001496 -0.205172 -0.252273 -0.178013 -0.119264 -0.118263 -0.371524 0.086066 -0.330278 -0.101527 -0.105638 -0.111696 0.023871 1.270600 -0.937490 -0.513667 -0.494862 -0.266415 -0.199137 -0.219432 -0.485559 0.083425 -0.056618 0.130104 0.311838 -0.553451 -0.212607 -0.227680 0.339865 0.172835 0.138575 0.134896 0.127570 0.349687 0.135282 0.174162 0.175477 0.163186 0.153737 0.158963 0.141677 0.164984 0.165398 0.159104 0.167499 0.186636 0.165642 0.269347 -0.00000 7.8566 5.3870 0.7200 9.5532 -196.2980 -161.2874 -179.5413 -7.7236 -2.3893 -6.4975 -17.2558 17.7548 -0.4990 -7.7236 -2.3893 -6.4975 78.0409 72.6004 -13.1141 51.5498 47.3856 -3.7944 31.5037 1.4765 -10.3517 10.4409 -6427.5972 -4343.0898 -1988.5992 63.0424 -10.0242 -135.5020 -56.6933 36.3737 -22.2278 -1685.0001 -1402.3424 -1077.8071 -95.6301 -16.5995 7.1223 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 ALCAMI 2024-09-10T00:00:00.000 0 Wavefunction orthosulfamuron CONF441 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1800.2560759 RMSD=5.961e-10 Dipole=-2.8504196,-1.1626217,-2.1563696 Quadrupole=-10.5723248,-2.1983805,12.7707054,-4.995322,-4.0957644,-6.8829475 PG=C01 [X(C16H20N6O6S1)] 0 2.0063294776 1.0431124643 2.223687298 0 2.9274871789 2.1411942198 2.388974469 0 1.5414202636 0.2444692007 3.3488923269 0 3.7936281279 0.2755044673 -1.4393240435 0 1.2851082502 2.5158022033 -0.408925985 0 -4.0512378904 -1.1776147749 -1.8910907123 0 -2.5731742243 -1.4822724857 2.5331009105 0 2.6696343162 0.0336705921 1.0647209911 0 2.1413895359 0.6151892273 -2.9535133545 0 0.5229828124 1.5751854471 1.554486612 0 -0.8558071541 1.7464452701 -0.3304300446 0 -2.4655356867 0.3070414221 -1.1142996391 0 -1.7478630022 0.171303687 1.1542178995 0 1.8606646546 -0.9115363428 0.381500769 0 1.7867544154 -0.9035467427 -1.0290787102 0 2.640045384 0.0549875537 -1.81372486 0 1.1266799216 -1.8541482213 1.1085011887 0 1.0131466149 -1.8803103695 -1.6658044837 0 0.3235235194 -2.7803305625 0.4538065039 0 0.2726369306 -2.8054934967 -0.9383816797 0 3.0361528989 1.4927713051 -3.7071006929 0 0.7253886661 0.807578614 -3.2448162336 0 0.4085817486 1.9868169799 0.2395961162 0 -1.7309098149 0.6935205142 -0.0708516438 0 -3.2802268601 -0.7293940265 -0.8930123543 0 -2.5480095745 -0.8864510153 1.3401261226 0 -3.3611953171 -1.3912608251 0.3310235855 0 -3.973371768 -0.5107951142 -3.162855358 0 -1.7744952083 -0.9252841778 3.5998128057 0 3.3335813788 0.5241854182 0.4632885737 0 1.2060328805 -1.8553895397 2.1866936824 0 0.9993834813 -1.9137772633 -2.7486509114 0 -0.2454526113 -3.4970170469 1.0345240626 0 -0.3278471558 -3.5460426706 -1.4529100438 0 -0.2725377123 1.0211218855 1.8947748314 0 2.7039000275 1.5225310321 -4.7468982649 0 4.0538688077 1.1135555092 -3.6569727499 0 3.0203172684 2.5067485627 -3.2924495246 0 0.0951986303 0.3009425904 -2.5209693795 0 0.4963610572 1.8786709663 -3.2158260235 0 0.4860731078 0.4299202176 -4.244099155 0 -4.0125180816 -2.2372761275 0.4858134123 0 -4.2526475331 0.5399302194 -3.0679408014 0 -4.6811749643 -1.0371078133 -3.7997821262 0 -2.9646088568 -0.5796082915 -3.5746002523 0 -2.0877116236 0.0973915274 3.8178919809 0 -0.7136116645 -0.9350532897 3.3500357635 0 -1.9671294866 -1.5675880753 4.4559570905 0 -0.9122337335 2.0895961562 -1.2790431896 Gaussian 16 10-Sep-2024 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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:2.0063,1.0431,2.2237;2.9275,2.1412,2.389;1.5414,.2445,3.3489;3.7936,.2755,-1.4393;1.2851,2.5158,-.4089;-4.0512,-1.1776,-1.8911;-2.5732,-1.4823,2.5331;2.6696,.0337,1.0647;2.1414,.6152,-2.9535;.523,1.5752,1.5545;-.8558,1.7464,-.3304;-2.4655,.307,-1.1143;-1.7479,.1713,1.1542;1.8607,-.9115,.3815;1.7868,-.9035,-1.0291;2.64,.055,-1.8137;1.1267,-1.8541,1.1085;1.0131,-1.8803,-1.6658;.3235,-2.7803,.4538;.2726,-2.8055,-.9384;3.0362,1.4928,-3.7071;.7254,.8076,-3.2448;.4086,1.9868,.2396;-1.7309,.6935,-.0709;-3.2802,-.7294,-.893;-2.548,-.8865,1.3401;-3.3612,-1.3913,.331;-3.9734,-.5108,-3.1629;-1.7745,-.9253,3.5998;3.3336,.5242,.4633;1.206,-1.8554,2.1867;.9994,-1.9138,-2.7487;-.2455,-3.497,1.0345;-.3278,-3.546,-1.4529;-.2725,1.0211,1.8948;2.7039,1.5225,-4.7469;4.0539,1.1136,-3.657;3.0203,2.5067,-3.2925;.0952,.3009,-2.521;.4964,1.8787,-3.2158;.4861,.4299,-4.2441;-4.0125,-2.2373,.4858;-4.2526,.5399,-3.0679;-4.6812,-1.0371,-3.7998;-2.9646,-.5796,-3.5746;-2.0877,.0974,3.8179;-.7136,-.9351,3.35;-1.9671,-1.5676,4.456;-.9122,2.0896,-1.279; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum orthosulfamuron CONF441 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 3372.3545182524 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 -0.0719925569 0.000000 1.442787 0.000000 1.456042 2.537753 0.000000 4.147446 4.345902 5.291542 0.000000 3.101552 3.265882 4.398392 3.517574 0.000000 7.652264 8.833802 7.794714 7.991093 6.656931 0.000000 5.238813 6.588441 4.536192 7.707536 6.287008 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6.158349 7.220292 6.739774 3.353793 4.260301 3.657128 4.509206 1.780201 1.790702 0.000000 4.494113 5.600996 3.662266 7.890513 5.923733 6.170378 2.093251 5.496940 8.000334 3.758005 4.630933 4.951083 2.686284 5.330703 6.285419 7.353135 4.634827 6.602844 5.041072 6.051457 9.210135 7.635427 4.754536 3.950317 4.929329 2.705392 3.999512 7.256476 1.091572 6.389518 4.162081 7.529571 4.905184 6.644779 2.801163 9.916965 9.727549 9.080414 6.707287 7.702180 8.469395 4.500922 7.231700 8.126629 7.475040 0.000000 3.546813 4.862565 2.544886 6.687199 5.480244 6.218359 2.103522 4.196122 7.091475 3.324825 4.555928 4.954021 2.667455 3.929332 5.042764 6.236315 3.042349 5.388308 3.587317 4.781397 8.352140 6.971339 4.412650 3.922960 4.963191 2.721601 4.041319 7.295463 1.089935 5.180971 2.425988 6.409854 3.484885 5.480362 2.477691 9.125757 8.719165 8.361270 6.053971 7.245110 7.808539 4.558765 7.476013 8.177522 7.289987 1.781287 0.000000 5.252348 6.479564 4.101105 8.446162 7.135700 6.691831 2.017906 5.963564 8.748983 4.949365 5.926834 5.898339 3.738088 5.628819 6.679687 7.947813 4.567191 6.815850 4.768128 5.970582 10.051574 8.496645 6.004623 5.065610 5.571200 3.241878 4.357704 7.949096 1.087495 6.958050 3.911693 7.799130 4.288714 6.443310 4.016555 10.773110 10.452779 10.075349 7.511465 8.763660 9.257387 4.515987 8.140901 8.706588 8.152357 1.787127 1.787308 0.000000 4.677848 5.310412 5.553620 5.045964 2.401472 4.571938 5.481734 4.748667 3.781844 3.217663 1.010348 2.370103 3.209187 4.410575 4.038059 4.128463 5.040898 4.429089 5.314701 5.047957 4.673481 2.861755 2.015287 2.019650 3.701772 4.288667 4.550395 4.436367 5.799675 4.849039 5.662270 4.673438 6.083374 5.668524 3.409394 5.042222 5.591903 4.437655 2.399288 2.404112 3.674417 5.607879 4.093896 5.507751 4.075105 5.597265 5.533202 6.883170 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:-2.123,-2.2207,-.4807;-3.342,-2.3506,-1.2414;-1.4429,-3.3712,.0973;-3.5474,1.4135,.921;-1.8718,.4596,-2.0211;4.3636,1.824,-.1309;3.0124,-2.6091,.4798;-2.4277,-1.0961,.7213;-2.0691,2.9395,.131;-.8731,-1.5331,-1.4274;.4014,.3576,-1.9605;2.3869,1.0951,-1.0708;1.7259,-1.1772,-.7896;-1.358,-.4437,1.3881;-1.2769,.9665,1.402;-2.379,1.7815,.7825;-.3737,-1.2007,2.0315;-.2315,1.5714,2.1084;.6843,-.5761,2.6812;.7536,.8146,2.7332;-3.1856,3.7208,-.3996;-.7809,3.2382,-.484;-.8803,-.2053,-1.8125;1.5586,.0643,-1.2416;3.4819,.8406,-.3476;2.814,-1.3971,-.0405;3.7535,-.4045,.2171;4.0937,3.117,-.6997;2.0699,-3.6576,.1663;-3.2057,-.4795,.4814;-.4589,-2.2784,2.0234;-.1978,2.6526,2.17;1.4428,-1.1796,3.1661;1.5598,1.305,3.2654;.0523,-1.8907,-1.16;-2.8694,4.7613,-.4987;-4.0349,3.6573,.2762;-3.4905,3.3397,-1.3805;-.031,2.4986,-.2222;-.8974,3.2447,-1.5735;-.4264,4.2247,-.1685;4.6346,-.5865,.8126;4.0307,3.0569,-1.7876;4.9363,3.7369,-.4006;3.1606,3.5254,-.3069;2.0467,-3.8416,-.9094;1.0673,-3.4092,.5142;2.445,-4.5342,.6892;.357,1.3171,-2.274; 0.2093599 0.1623991 0.1213156 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= 7.47D-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 -1800.25607594427 -1800.25607594408 0.000000000190 -1800.25607594 2 1.794349326402e+03 -1.096522354143e+04 3.998335613385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414298581 LenY= 1413665761 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 4.4930 275.95 0.0380 0.000 107 112 0.18443 108 114 0.11358 110 112 -0.13572 111 112 0.62052 -1800.09096147 2 Singlet-A 4.6484 266.72 0.0174 0.000 107 112 -0.17087 108 112 0.34221 109 112 -0.16135 110 112 0.47850 111 112 0.19531 111 114 -0.14450 3 Singlet-A 4.8136 257.57 0.0109 0.000 108 112 0.15044 109 112 -0.24484 110 112 -0.23920 111 113 0.54242 111 114 -0.18780 4 Singlet-A 4.8599 255.12 0.0071 0.000 109 112 0.55162 110 112 0.25106 111 113 0.33727 5 Singlet-A 4.9272 251.63 0.0340 0.000 108 112 0.42516 109 112 0.28528 110 112 -0.30965 111 113 -0.22942 111 114 -0.24672 6 Singlet-A 5.0870 243.73 0.0251 0.000 107 112 -0.27573 108 112 0.18161 109 113 -0.20532 110 112 -0.14490 111 112 0.13324 111 113 0.15062 111 114 0.49521 7 Singlet-A 5.0994 243.13 0.0111 0.000 110 113 0.63610 110 114 -0.23506 8 Singlet-A 5.2038 238.26 0.0026 0.000 109 113 -0.13366 109 115 0.12389 110 113 0.23466 110 114 0.61498 110 115 -0.10054 9 Singlet-A 5.2066 238.13 0.0499 0.000 108 113 0.11317 109 113 0.45930 109 114 -0.23664 109 115 -0.15707 110 115 -0.15804 111 114 0.13656 111 115 0.31599 10 Singlet-A 5.2405 236.59 0.0067 0.000 104 113 0.12602 108 113 -0.12789 109 114 0.28025 109 115 0.23639 110 115 0.23807 111 115 0.48927 PT72674S 2024-09-10T05:10:05.000 -89.10144 -19.19229 -19.19080 -19.13533 -19.13526 -19.12376 -19.10213 -14.38192 -14.36875 -14.36242 -14.36135 -14.34377 -14.34007 -10.34016 -10.32131 -10.30902 -10.30778 -10.29045 -10.24831 -10.24726 -10.23949 -10.22243 -10.21250 -10.20535 -10.20444 -10.20076 -10.19852 -10.19738 -10.19600 -8.15999 -6.12324 -6.12207 -6.12182 -1.15307 -1.11959 -1.11419 -1.09322 -1.05725 -1.03685 -1.03510 -0.96704 -0.95915 -0.95147 -0.93519 -0.91896 -0.87671 -0.82226 -0.79043 -0.77162 -0.76479 -0.73897 -0.72799 -0.71909 -0.71358 -0.69171 -0.65894 -0.65076 -0.64252 -0.61304 -0.59576 -0.59080 -0.58113 -0.57183 -0.55162 -0.54516 -0.53492 -0.53279 -0.52242 -0.51980 -0.51012 -0.50008 -0.49880 -0.49653 -0.49286 -0.48676 -0.48114 -0.47287 -0.46698 -0.46291 -0.45646 -0.45505 -0.44591 -0.44146 -0.42849 -0.42439 -0.42247 -0.41644 -0.40126 -0.39755 -0.39412 -0.38939 -0.38644 -0.38468 -0.38304 -0.37995 -0.37066 -0.36026 -0.35580 -0.34762 -0.33534 -0.33492 -0.32199 -0.31231 -0.30844 -0.30412 -0.30146 -0.28875 -0.27408 -0.26258 -0.26008 -0.25447 -0.06098 -0.05170 -0.04370 -0.03954 -0.02082 -0.00516 -0.00460 0.00331 0.00449 0.01190 0.01419 0.01819 0.02119 0.02400 0.03008 0.03655 0.03799 0.04146 0.04355 0.04415 0.04780 0.05333 0.05595 0.05882 0.06306 0.06630 0.06779 0.07314 0.07469 0.07782 0.08185 0.08501 0.08684 0.08706 0.09206 0.09606 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 0.13736 0.13794 0.13908 0.14204 0.14279 0.14582 0.14894 0.15307 0.15474 0.16038 0.16208 0.16378 0.16539 0.16914 0.17133 0.17321 0.17612 0.17706 0.18416 0.18474 0.18812 0.19188 0.19553 0.19595 0.19836 0.20035 0.20400 0.20533 0.20795 0.21095 0.21208 0.21556 0.22013 0.22249 0.22392 0.22687 0.22873 0.23069 0.23418 0.23732 0.24046 0.24146 0.24274 0.24581 0.24803 0.25095 0.25410 0.25645 0.25855 0.26112 0.26358 0.26878 0.26979 0.27044 0.27578 0.27717 0.27969 0.28197 0.28323 0.28532 0.28869 0.28965 0.29117 0.29405 0.30086 0.30265 0.30626 0.30802 0.31022 0.31279 0.31644 0.31737 0.31991 0.32400 0.32528 0.32763 0.32796 0.33084 0.33572 0.34034 0.34268 0.34449 0.34939 0.35180 0.35505 0.35886 0.35966 0.36557 0.36996 0.37134 0.37685 0.37802 0.38491 0.38780 0.38946 0.39193 0.39572 0.40256 0.40555 0.40776 0.40990 0.41081 0.41651 0.41830 0.42122 0.42433 0.42960 0.43358 0.43599 0.44023 0.44227 0.44951 0.45745 0.46404 0.46555 0.47259 0.47499 0.48137 0.48881 0.49160 0.50239 0.51111 0.51389 0.52017 0.52118 0.53085 0.53618 0.54457 0.55008 0.55321 0.55922 0.56212 0.56788 0.57111 0.57265 0.58316 0.58602 0.58958 0.59709 0.60189 0.60546 0.61305 0.61581 0.62661 0.62997 0.63690 0.63805 0.64549 0.65005 0.65718 0.66526 0.66910 0.67258 0.67846 0.68465 0.69026 0.69304 0.69431 0.70081 0.70305 0.70652 0.70741 0.71596 0.71899 0.72723 0.73000 0.73383 0.73725 0.74004 0.74208 0.75095 0.75344 0.75729 0.76500 0.76705 0.77282 0.77817 0.78403 0.78721 0.79206 0.79629 0.80420 0.81124 0.82094 0.83199 0.83704 0.83811 0.84682 0.85663 0.86080 0.86872 0.87003 0.88350 0.88943 0.89476 0.90325 0.90999 0.91571 0.92230 0.92640 0.93072 0.93990 0.94129 0.94454 0.96215 0.96437 0.97285 0.97690 0.98344 0.99121 0.99857 1.00407 1.00645 1.01487 1.02194 1.02611 1.03264 1.03515 1.04172 1.05031 1.05524 1.05839 1.06704 1.07007 1.07602 1.07894 1.09059 1.09944 1.10477 1.11725 1.12273 1.12501 1.12874 1.13797 1.15213 1.15809 1.16279 1.17003 1.17696 1.18288 1.19283 1.19404 1.19915 1.20637 1.20894 1.21529 1.22252 1.22784 1.23551 1.23832 1.24269 1.24878 1.25253 1.25603 1.26401 1.28748 1.29724 1.29869 1.30305 1.31359 1.31562 1.32735 1.33490 1.34575 1.35136 1.35351 1.35481 1.36671 1.37205 1.38501 1.39347 1.40357 1.41484 1.42072 1.43346 1.45105 1.45878 1.46883 1.47351 1.49366 1.50008 1.50387 1.50764 1.51486 1.51859 1.52293 1.53177 1.53816 1.54508 1.55203 1.55752 1.56798 1.57986 1.58147 1.58375 1.58881 1.59145 1.59736 1.60256 1.61586 1.62090 1.62432 1.62869 1.63584 1.64080 1.64771 1.65237 1.65935 1.66895 1.67706 1.68241 1.68610 1.69275 1.69664 1.70319 1.71162 1.71385 1.72459 1.72728 1.73667 1.75084 1.75506 1.75941 1.76807 1.77307 1.77492 1.77951 1.79353 1.79888 1.80177 1.80602 1.82174 1.82462 1.83027 1.83534 1.86144 1.86886 1.88174 1.89334 1.89613 1.90639 1.91033 1.91186 1.91574 1.92220 1.93277 1.94209 1.94898 1.96034 1.97075 1.97489 1.98286 1.98737 1.99819 2.00133 2.01053 2.01540 2.02155 2.02755 2.03220 2.05519 2.06001 2.06604 2.08193 2.09420 2.09653 2.10052 2.11543 2.11685 2.12153 2.13391 2.14984 2.16069 2.16809 2.17581 2.18281 2.20584 2.21808 2.24152 2.25179 2.25444 2.27872 2.28651 2.31579 2.32090 2.35824 2.36689 2.38000 2.39579 2.40344 2.41555 2.42553 2.43724 2.44897 2.45046 2.46035 2.46608 2.48229 2.48610 2.48789 2.49319 2.50352 2.51394 2.51704 2.52235 2.52970 2.53165 2.53943 2.55155 2.55450 2.56554 2.57444 2.57914 2.58434 2.59009 2.59227 2.61769 2.64251 2.65428 2.65991 2.66548 2.67238 2.67574 2.68264 2.68895 2.70678 2.72141 2.72953 2.74365 2.74610 2.75838 2.76540 2.77294 2.77553 2.77885 2.79275 2.79813 2.81297 2.81376 2.82041 2.82417 2.82654 2.83754 2.84390 2.84857 2.85447 2.86074 2.87020 2.87654 2.87963 2.88508 2.89187 2.89723 2.90298 2.92111 2.92994 2.93859 2.95286 2.96221 2.96826 2.97614 2.98731 2.98762 3.00705 3.00880 3.01369 3.02469 3.03668 3.04004 3.04672 3.05645 3.06605 3.06805 3.07879 3.10150 3.10406 3.11803 3.13759 3.14214 3.14821 3.16321 3.19002 3.19570 3.21478 3.22263 3.24052 3.27203 3.28090 3.33975 3.36404 3.36479 3.38430 3.38565 3.40310 3.41471 3.42641 3.45925 3.46704 3.49289 3.49373 3.51869 3.52856 3.54901 3.56483 3.58570 3.59303 3.61530 3.62096 3.66709 3.67766 3.72206 3.73990 3.75601 3.76941 3.77165 3.78276 3.79847 3.80186 3.81432 3.83694 3.88258 3.89069 3.94618 3.95713 3.97671 3.99600 4.00699 4.01820 4.03118 4.04586 4.06369 4.06846 4.07442 4.08455 4.10511 4.17416 4.17884 4.28174 4.29368 4.34684 4.41583 4.43416 4.60229 4.67887 4.74493 4.83192 4.84790 4.89125 4.97156 4.99724 5.02210 5.04311 5.04979 5.06137 5.07284 5.12716 5.14109 5.16832 5.17904 5.20941 5.26367 5.27269 5.28768 5.34674 5.37590 5.40699 5.76255 5.81978 5.83003 5.85211 8.19971 17.35201 17.43242 17.55646 23.64396 23.73599 23.85396 23.86846 23.89072 23.89833 23.91480 23.92282 23.93350 23.95988 23.97595 24.01134 24.04873 24.08074 24.08759 24.17569 35.53637 35.55398 35.58315 35.60392 35.68109 35.71188 49.87902 49.92773 49.93888 49.96771 50.03181 50.04034 189.31215 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 0.508647 0.001496 -0.205172 -0.252273 -0.178013 -0.119264 -0.118263 -0.371524 0.086066 -0.330278 -0.101527 -0.105638 -0.111696 0.023871 1.270600 -0.937490 -0.513667 -0.494862 -0.266415 -0.199137 -0.219432 -0.485559 0.083425 -0.056618 0.130104 0.311838 -0.553451 -0.212607 -0.227680 0.339865 0.172835 0.138575 0.134896 0.127570 0.349687 0.135282 0.174162 0.175477 0.163186 0.153737 0.158963 0.141677 0.164984 0.165398 0.159104 0.167499 0.186636 0.165642 0.269347 -0.00000 7.8566 5.3870 0.7200 9.5532 -196.2980 -161.2874 -179.5413 -7.7236 -2.3893 -6.4975 -17.2558 17.7548 -0.4990 -7.7236 -2.3893 -6.4975 78.0409 72.6004 -13.1141 51.5498 47.3856 -3.7944 31.5037 1.4765 -10.3517 10.4409 -6427.5972 -4343.0898 -1988.5992 63.0424 -10.0242 -135.5020 -56.6933 36.3737 -22.2278 -1685.0001 -1402.3424 -1077.8071 -95.6301 -16.5995 7.1223 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS10 ALCAMI 2024-09-10T00:00:00.000 0 Electronic spectrum orthosulfamuron CONF441 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1800.2560759 RMSD=6.227e-10 PG=C01 [X(C16H20N6O6S1)] 0 2.0063294776 1.0431124643 2.223687298 0 2.9274871789 2.1411942198 2.388974469 0 1.5414202636 0.2444692007 3.3488923269 0 3.7936281279 0.2755044673 -1.4393240435 0 1.2851082502 2.5158022033 -0.408925985 0 -4.0512378904 -1.1776147749 -1.8910907123 0 -2.5731742243 -1.4822724857 2.5331009105 0 2.6696343162 0.0336705921 1.0647209911 0 2.1413895359 0.6151892273 -2.9535133545 0 0.5229828124 1.5751854471 1.554486612 0 -0.8558071541 1.7464452701 -0.3304300446 0 -2.4655356867 0.3070414221 -1.1142996391 0 -1.7478630022 0.171303687 1.1542178995 0 1.8606646546 -0.9115363428 0.381500769 0 1.7867544154 -0.9035467427 -1.0290787102 0 2.640045384 0.0549875537 -1.81372486 0 1.1266799216 -1.8541482213 1.1085011887 0 1.0131466149 -1.8803103695 -1.6658044837 0 0.3235235194 -2.7803305625 0.4538065039 0 0.2726369306 -2.8054934967 -0.9383816797 0 3.0361528989 1.4927713051 -3.7071006929 0 0.7253886661 0.807578614 -3.2448162336 0 0.4085817486 1.9868169799 0.2395961162 0 -1.7309098149 0.6935205142 -0.0708516438 0 -3.2802268601 -0.7293940265 -0.8930123543 0 -2.5480095745 -0.8864510153 1.3401261226 0 -3.3611953171 -1.3912608251 0.3310235855 0 -3.973371768 -0.5107951142 -3.162855358 0 -1.7744952083 -0.9252841778 3.5998128057 0 3.3335813788 0.5241854182 0.4632885737 0 1.2060328805 -1.8553895397 2.1866936824 0 0.9993834813 -1.9137772633 -2.7486509114 0 -0.2454526113 -3.4970170469 1.0345240626 0 -0.3278471558 -3.5460426706 -1.4529100438 0 -0.2725377123 1.0211218855 1.8947748314 0 2.7039000275 1.5225310321 -4.7468982649 0 4.0538688077 1.1135555092 -3.6569727499 0 3.0203172684 2.5067485627 -3.2924495246 0 0.0951986303 0.3009425904 -2.5209693795 0 0.4963610572 1.8786709663 -3.2158260235 0 0.4860731078 0.4299202176 -4.244099155 0 -4.0125180816 -2.2372761275 0.4858134123 0 -4.2526475331 0.5399302194 -3.0679408014 0 -4.6811749643 -1.0371078133 -3.7997821262 0 -2.9646088568 -0.5796082915 -3.5746002523 0 -2.0877116236 0.0973915274 3.8178919809 0 -0.7136116645 -0.9350532897 3.3500357635 0 -1.9671294866 -1.5675880753 4.4559570905 0 -0.9122337335 2.0895961562 -1.2790431896 Gaussian 16 10-Sep-2024 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=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:2.0063,1.0431,2.2237;2.9275,2.1412,2.389;1.5414,.2445,3.3489;3.7936,.2755,-1.4393;1.2851,2.5158,-.4089;-4.0512,-1.1776,-1.8911;-2.5732,-1.4823,2.5331;2.6696,.0337,1.0647;2.1414,.6152,-2.9535;.523,1.5752,1.5545;-.8558,1.7464,-.3304;-2.4655,.307,-1.1143;-1.7479,.1713,1.1542;1.8607,-.9115,.3815;1.7868,-.9035,-1.0291;2.64,.055,-1.8137;1.1267,-1.8541,1.1085;1.0131,-1.8803,-1.6658;.3235,-2.7803,.4538;.2726,-2.8055,-.9384;3.0362,1.4928,-3.7071;.7254,.8076,-3.2448;.4086,1.9868,.2396;-1.7309,.6935,-.0709;-3.2802,-.7294,-.893;-2.548,-.8865,1.3401;-3.3612,-1.3913,.331;-3.9734,-.5108,-3.1629;-1.7745,-.9253,3.5998;3.3336,.5242,.4633;1.206,-1.8554,2.1867;.9994,-1.9138,-2.7487;-.2455,-3.497,1.0345;-.3278,-3.546,-1.4529;-.2725,1.0211,1.8948;2.7039,1.5225,-4.7469;4.0539,1.1136,-3.657;3.0203,2.5067,-3.2925;.0952,.3009,-2.521;.4964,1.8787,-3.2158;.4861,.4299,-4.2441;-4.0125,-2.2373,.4858;-4.2526,.5399,-3.0679;-4.6812,-1.0371,-3.7998;-2.9646,-.5796,-3.5746;-2.0877,.0974,3.8179;-.7136,-.9351,3.35;-1.9671,-1.5676,4.456;-.9122,2.0896,-1.279; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point orthosulfamuron CONF441 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(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1493 A 1319 A 1319 1916 1493 111 111 3372.3545182524 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 -0.0719925569 0.000000 1.442787 0.000000 1.456042 2.537753 0.000000 4.147446 4.345902 5.291542 0.000000 3.101552 3.265882 4.398392 3.517574 0.000000 7.652264 8.833802 7.794714 7.991093 6.656931 0.000000 5.238813 6.588441 4.536192 7.707536 6.287008 4.674501 0.000000 1.673962 2.502357 2.556314 2.755374 3.201488 7.441381 5.651660 0.000000 5.196611 5.611490 6.341744 2.266726 3.289449 6.533875 7.531892 4.094315 0.000000 1.712089 2.607370 2.455181 4.620519 2.306639 6.354007 4.460036 2.687797 4.884966 0.000000 3.900002 4.675928 4.641125 5.001056 2.276311 4.603973 4.644758 4.160382 4.140470 2.341645 0.000000 5.628635 6.687432 5.998308 6.267676 4.409479 2.306959 4.064082 5.585054 4.970053 4.202601 2.297294 0.000000 3.999722 5.221493 3.954913 6.119268 4.139928 4.049571 2.305812 4.420547 5.674220 2.699600 2.341157 2.383202 0.000000 2.689892 3.806209 3.200575 2.908748 3.564083 6.339248 4.961255 1.419379 3.678589 3.057626 3.866643 4.736915 3.845921 0.000000 3.797128 4.717500 4.532633 2.363473 3.511152 5.907650 5.659773 2.458018 2.477049 3.796846 3.807059 4.422076 4.291341 1.412537 0.000000 4.204603 4.700804 5.281619 1.232703 3.140848 6.804305 6.959578 2.878677 1.364405 4.258850 4.157184 5.159427 5.298675 2.522027 1.504182 0.000000 3.226692 4.565663 3.097670 4.259043 4.628623 6.022133 3.982047 2.438542 4.860784 3.510510 4.354888 4.745060 3.516752 1.398492 2.430759 3.804534 0.000000 4.965980 6.023158 5.471832 3.525608 4.580340 5.117863 5.536329 3.723311 3.026325 4.748788 4.292967 4.146070 4.448013 2.418319 1.399270 2.532599 2.776751 0.000000 4.536852 5.894651 4.360528 4.996368 5.451420 5.215916 3.794638 3.714304 5.142375 4.496866 4.743158 4.446310 3.673331 2.420831 2.803981 4.306623 1.389784 2.403823 0.000000 5.274101 6.526044 5.412283 4.705409 5.442574 4.717365 4.679823 4.221240 4.387945 5.046525 4.728968 4.149266 4.162057 2.801963 2.432731 3.814866 2.413333 1.390490 1.393345 0.000000 6.036305 6.131427 7.319803 2.682968 3.871783 7.788451 8.902559 5.003358 1.462411 5.831562 5.158838 6.196543 6.947338 4.886628 3.804621 2.410186 6.167494 4.431380 6.552168 5.811876 0.000000 5.621460 6.194140 6.667833 3.599583 3.357616 5.346936 7.036211 4.790734 1.458400 4.864514 3.446055 3.869320 5.086582 4.170657 2.993984 2.506058 5.118320 3.130628 5.168597 4.310327 2.454145 0.000000 2.716614 3.314897 3.739896 4.148000 1.211901 5.868854 5.117188 3.099673 3.883289 1.382557 1.407618 3.593777 2.963592 3.244863 3.444285 3.595486 4.002958 4.353243 4.772716 4.936836 4.767035 3.692167 0.000000 4.399327 5.463256 4.754413 5.706836 3.539967 3.492612 3.496291 4.592354 4.828103 2.915320 1.393498 1.333351 1.331838 3.959828 3.980300 4.748745 4.005909 4.086358 4.069841 4.124307 6.048636 4.015030 2.519210 0.000000 6.387744 7.586002 6.495417 7.165731 5.622092 1.338477 3.578408 6.309979 5.953780 5.075997 3.510568 1.336745 2.711189 5.299653 5.071799 6.042565 4.969100 4.511637 4.359734 4.115226 7.263179 4.892670 4.718889 2.258543 0.000000 5.024530 6.344114 4.694418 7.020816 5.415469 3.575645 1.333726 5.305307 6.533049 3.941649 3.547739 2.730464 1.339269 4.511762 4.940000 6.144021 3.807024 4.764998 3.552189 4.102483 7.894179 5.882735 4.267115 2.270423 2.355359 0.000000 6.190208 7.500728 5.984880 7.556701 6.115620 2.336578 2.340599 6.240164 6.715092 5.038205 4.069360 2.403205 2.392091 5.244092 5.346880 6.535019 4.578183 4.833359 3.939764 4.100754 8.096305 5.858472 5.062706 2.676873 1.393875 1.390824 0.000000 8.196725 9.245416 8.566575 7.994693 6.663035 1.438088 5.945439 7.892932 6.221091 6.842648 4.778805 2.671892 4.904617 6.838058 6.155186 6.773297 6.786723 5.383502 6.057586 5.314369 7.310535 4.880899 6.084099 4.004934 2.383364 4.738103 3.654746 0.000000 4.479168 5.742652 3.525135 7.605182 6.105099 5.949559 1.444299 5.205437 7.788023 3.964103 4.840344 4.921282 2.680326 4.855112 5.840343 7.053757 3.935256 6.034049 4.211916 5.321762 9.076360 7.490072 4.953505 4.012008 4.742476 2.388727 3.663296 7.123239 0.000000 2.264925 2.547135 3.408341 1.973175 2.987229 7.935665 6.572652 1.021348 3.619964 3.192926 4.435638 6.013792 5.140329 2.058512 2.580359 2.426093 3.308048 3.962203 4.469940 4.735063 4.291709 4.542359 3.277949 5.095395 6.866839 6.111616 6.964658 8.222632 6.166944 0.000000 3.007184 4.356260 2.423344 4.938053 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8.517970 8.784156 8.204831 9.528254 4.224065 7.146555 4.395415 7.858224 6.765292 7.039051 1.782586 0.000000 5.796393 5.693929 7.170249 3.001755 3.365374 8.096001 9.007579 5.022353 2.113147 5.531481 4.937202 6.299018 6.925511 5.150473 4.274885 2.888315 6.478553 5.091266 7.018571 6.427387 1.095599 2.855896 4.423442 6.020021 7.478421 7.998801 8.309497 7.618008 9.070411 4.258434 7.234700 4.890904 8.089076 7.157541 6.321177 1.784440 1.772595 0.000000 5.168656 5.959525 6.045661 3.853438 3.283628 4.447001 5.986961 4.422254 2.114886 4.291391 2.791479 2.921663 4.113476 3.607119 2.556930 2.652722 4.345276 2.516307 4.289017 3.490847 3.387709 1.085253 3.249785 3.080887 3.886558 4.827475 4.789997 4.198119 6.516392 4.409394 5.295830 2.402993 5.213643 4.014849 4.489174 3.640379 4.197846 3.743939 0.000000 5.706704 6.114988 6.845312 4.074073 2.984417 5.637062 7.332677 5.142978 2.090768 4.780031 3.189256 3.957179 5.200858 4.752614 3.766658 3.144375 5.747264 4.098728 5.933159 5.213272 2.615495 1.095688 3.458228 4.031895 5.143936 6.137654 6.176839 5.068616 7.711802 4.839456 6.605608 3.854082 6.893024 5.763220 5.238782 2.710027 3.665498 2.602058 1.770024 0.000000 6.672289 7.272319 7.668225 4.339416 4.438233 5.357985 7.677624 5.754001 2.107133 5.910718 4.341738 4.303805 5.848007 5.008511 3.715678 3.269081 5.854714 3.501796 5.692315 4.630467 2.814414 1.094744 4.746942 4.732916 5.172892 6.490151 6.248994 4.684088 8.274884 5.502426 6.862658 2.827149 6.619655 4.925595 6.213758 2.522967 3.679842 3.411927 1.771608 1.776606 0.000000 7.071611 8.423580 6.723281 8.423547 7.173364 2.602701 2.614025 7.081207 7.605005 6.020606 5.147923 3.380395 3.372934 6.021855 6.140464 7.402631 5.190942 5.478521 4.370033 4.551237 9.009858 6.755479 6.119617 3.755687 2.170511 2.167802 1.078853 4.036713 4.053031 7.848016 5.502009 5.973740 4.009840 4.364438 5.156528 9.307400 9.667334 9.286647 5.688289 7.139548 7.051477 0.000000 8.211535 9.159493 8.650680 8.213700 6.452997 2.091770 6.187213 8.077944 6.395504 6.726458 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6.302670 6.158349 7.220292 6.739774 3.353793 4.260301 3.657128 4.509206 1.780201 1.790702 0.000000 4.494113 5.600996 3.662266 7.890513 5.923733 6.170378 2.093251 5.496940 8.000334 3.758005 4.630933 4.951083 2.686284 5.330703 6.285419 7.353135 4.634827 6.602844 5.041072 6.051457 9.210135 7.635427 4.754536 3.950317 4.929329 2.705392 3.999512 7.256476 1.091572 6.389518 4.162081 7.529571 4.905184 6.644779 2.801163 9.916965 9.727549 9.080414 6.707287 7.702180 8.469395 4.500922 7.231700 8.126629 7.475040 0.000000 3.546813 4.862565 2.544886 6.687199 5.480244 6.218359 2.103522 4.196122 7.091475 3.324825 4.555928 4.954021 2.667455 3.929332 5.042764 6.236315 3.042349 5.388308 3.587317 4.781397 8.352140 6.971339 4.412650 3.922960 4.963191 2.721601 4.041319 7.295463 1.089935 5.180971 2.425988 6.409854 3.484885 5.480362 2.477691 9.125757 8.719165 8.361270 6.053971 7.245110 7.808539 4.558765 7.476013 8.177522 7.289987 1.781287 0.000000 5.252348 6.479564 4.101105 8.446162 7.135700 6.691831 2.017906 5.963564 8.748983 4.949365 5.926834 5.898339 3.738088 5.628819 6.679687 7.947813 4.567191 6.815850 4.768128 5.970582 10.051574 8.496645 6.004623 5.065610 5.571200 3.241878 4.357704 7.949096 1.087495 6.958050 3.911693 7.799130 4.288714 6.443310 4.016555 10.773110 10.452779 10.075349 7.511465 8.763660 9.257387 4.515987 8.140901 8.706588 8.152357 1.787127 1.787308 0.000000 4.677848 5.310412 5.553620 5.045964 2.401472 4.571938 5.481734 4.748667 3.781844 3.217663 1.010348 2.370103 3.209187 4.410575 4.038059 4.128463 5.040898 4.429089 5.314701 5.047957 4.673481 2.861755 2.015287 2.019650 3.701772 4.288667 4.550395 4.436367 5.799675 4.849039 5.662270 4.673438 6.083374 5.668524 3.409394 5.042222 5.591903 4.437655 2.399288 2.404112 3.674417 5.607879 4.093896 5.507751 4.075105 5.597265 5.533202 6.883170 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:-2.123,-2.2207,-.4807;-3.342,-2.3506,-1.2414;-1.4429,-3.3712,.0973;-3.5474,1.4135,.921;-1.8718,.4596,-2.0211;4.3636,1.824,-.1309;3.0124,-2.6091,.4798;-2.4277,-1.0961,.7213;-2.0691,2.9395,.131;-.8731,-1.5331,-1.4274;.4014,.3576,-1.9605;2.3869,1.0951,-1.0708;1.7259,-1.1772,-.7896;-1.358,-.4437,1.3881;-1.2769,.9665,1.402;-2.379,1.7815,.7825;-.3737,-1.2007,2.0315;-.2315,1.5714,2.1084;.6843,-.5761,2.6812;.7536,.8146,2.7332;-3.1856,3.7208,-.3996;-.7809,3.2382,-.484;-.8803,-.2053,-1.8125;1.5586,.0643,-1.2416;3.4819,.8406,-.3476;2.814,-1.3971,-.0405;3.7535,-.4045,.2171;4.0937,3.117,-.6997;2.0699,-3.6576,.1663;-3.2057,-.4795,.4814;-.4589,-2.2784,2.0234;-.1978,2.6526,2.17;1.4428,-1.1796,3.1661;1.5598,1.305,3.2654;.0523,-1.8907,-1.16;-2.8694,4.7613,-.4987;-4.0349,3.6573,.2762;-3.4905,3.3397,-1.3805;-.031,2.4986,-.2222;-.8974,3.2447,-1.5735;-.4264,4.2247,-.1685;4.6346,-.5865,.8126;4.0307,3.0569,-1.7876;4.9363,3.7369,-.4006;3.1606,3.5254,-.3069;2.0467,-3.8416,-.9094;1.0673,-3.4092,.5142;2.445,-4.5342,.6892;.357,1.3171,-2.274; 0.2093599 0.1623991 0.1213156 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 1458 1458 1458 1458 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1800.26186019294 -1800.40994168882 -0.148081495883 -1800.40483641916 0.005105269662 -1800.41316297524 -0.008326556079 -1800.41336198769 -0.000199012451 -1800.41339074202 -0.000028754327 -1800.41339590782 -0.000005165802 -1800.41339638038 -0.000000472563 -1800.41339641829 -0.000000037906 -1800.41339642449 -0.000000006206 -1800.41339642493 -0.000000000437 -1800.41339642462 0.000000000306 -1800.41339642506 -0.000000000433 -1800.41339642500 0.000000000055 -1800.41339643 14 1.793751384745e+03 -1.096587250243e+04 3.999425195564e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411094101 LenY= 1408863559 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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0.28926 0.29130 0.29538 0.29729 0.29887 0.30015 0.30328 0.30692 0.30802 0.30984 0.31111 0.31267 0.31715 0.31782 0.32209 0.32430 0.32787 0.33109 0.33387 0.33541 0.33890 0.34014 0.34155 0.34324 0.34791 0.35058 0.35517 0.35670 0.35848 0.36311 0.36560 0.36937 0.37310 0.37457 0.37759 0.37934 0.38241 0.38623 0.38951 0.39069 0.39478 0.39626 0.39729 0.39922 0.40351 0.40770 0.40950 0.41448 0.41749 0.42235 0.42442 0.42724 0.43085 0.43674 0.43923 0.44169 0.44428 0.44798 0.45440 0.45532 0.45898 0.46314 0.46576 0.46896 0.47246 0.47667 0.47871 0.48067 0.48203 0.48945 0.49177 0.49294 0.49854 0.50151 0.50322 0.50771 0.51123 0.51342 0.51651 0.52031 0.52878 0.53061 0.53337 0.53618 0.53850 0.54190 0.54657 0.54766 0.55449 0.55731 0.55991 0.56290 0.56522 0.56731 0.57258 0.57582 0.57714 0.58398 0.58787 0.59122 0.59339 0.59610 0.59899 0.60391 0.60653 0.60793 0.61029 0.61159 0.61469 0.61675 0.62171 0.62638 0.63179 0.63419 0.63691 0.63939 0.64390 0.64672 0.64963 0.65535 0.65588 0.65913 0.66615 0.66863 0.66953 0.67234 0.67838 0.67938 0.68237 0.68607 0.69242 0.69273 0.69750 0.70280 0.70331 0.70489 0.71022 0.71474 0.71674 0.72160 0.72336 0.72742 0.73072 0.73861 0.73944 0.74749 0.75131 0.75170 0.75735 0.76069 0.76535 0.76815 0.77311 0.77516 0.78259 0.78320 0.78478 0.78798 0.79084 0.79562 0.80211 0.80397 0.80966 0.81490 0.81973 0.82076 0.82462 0.82993 0.83277 0.83506 0.84286 0.84512 0.85250 0.85630 0.86124 0.86358 0.86577 0.87048 0.87181 0.87905 0.87951 0.88327 0.89283 0.89866 0.90159 0.90845 0.91235 0.91711 0.91825 0.92326 0.92802 0.93274 0.93551 0.93651 0.94424 0.94855 0.95224 0.95837 0.95875 0.96452 0.96741 0.97202 0.97656 0.97915 0.98209 0.98679 0.99091 0.99536 1.00154 1.00563 1.01111 1.01315 1.01915 1.02063 1.02384 1.03192 1.03386 1.03825 1.04184 1.04780 1.05193 1.05750 1.06100 1.06785 1.07177 1.07340 1.07560 1.08091 1.08276 1.08463 1.09082 1.09836 1.10264 1.10292 1.10849 1.11377 1.11700 1.12005 1.12140 1.13170 1.13712 1.13841 1.14225 1.14455 1.14667 1.15295 1.15832 1.15943 1.16381 1.16687 1.17270 1.17453 1.17719 1.17871 1.18535 1.18776 1.19418 1.19551 1.19957 1.20361 1.20447 1.21193 1.21459 1.21782 1.22439 1.22548 1.23059 1.23361 1.23824 1.23983 1.24031 1.24652 1.25096 1.25392 1.25934 1.26058 1.26241 1.26574 1.26653 1.27285 1.27519 1.28135 1.28709 1.29032 1.29322 1.29635 1.30167 1.30413 1.30613 1.31019 1.31393 1.31436 1.32384 1.32669 1.33389 1.33567 1.33775 1.34195 1.34364 1.35120 1.35169 1.35760 1.36044 1.36259 1.36956 1.37169 1.37538 1.37996 1.38301 1.38691 1.39255 1.39465 1.39943 1.40489 1.40718 1.41493 1.41984 1.42345 1.42806 1.43019 1.43866 1.43921 1.44583 1.44951 1.45134 1.45748 1.45926 1.46383 1.46797 1.47208 1.47347 1.48034 1.48227 1.48822 1.49095 1.49567 1.49975 1.50185 1.51366 1.51656 1.52000 1.52890 1.53436 1.54279 1.54521 1.55016 1.55420 1.56273 1.57350 1.57652 1.57917 1.59211 1.59696 1.60038 1.60699 1.61102 1.61337 1.61370 1.62142 1.62445 1.63441 1.64774 1.65211 1.65629 1.66614 1.67022 1.67898 1.68531 1.69062 1.69825 1.70193 1.70767 1.70992 1.72068 1.72825 1.73492 1.74057 1.74697 1.75742 1.75866 1.76370 1.77162 1.78447 1.79040 1.79531 1.79992 1.80887 1.81300 1.82168 1.82662 1.83215 1.84038 1.85014 1.85544 1.86146 1.88088 1.88347 1.89240 1.89391 1.90524 1.90729 1.91001 1.91522 1.92218 1.93419 1.93492 1.94305 1.94583 1.94923 1.95661 1.96643 1.96769 1.97558 1.98196 1.98492 1.99454 1.99683 2.00989 2.01666 2.02002 2.02360 2.02781 2.03197 2.03573 2.05160 2.05255 2.06481 2.06792 2.07073 2.07823 2.08604 2.08880 2.09586 2.10586 2.11133 2.11351 2.11507 2.12067 2.13043 2.13613 2.14125 2.15466 2.15924 2.16830 2.17080 2.17960 2.18747 2.19560 2.19881 2.20092 2.20692 2.21205 2.21709 2.22257 2.22662 2.23859 2.24303 2.25185 2.25926 2.26429 2.26933 2.28847 2.29447 2.30578 2.31344 2.33159 2.34283 2.34970 2.36943 2.38305 2.38697 2.39068 2.39811 2.41833 2.42682 2.43807 2.44670 2.45297 2.46364 2.46733 2.47701 2.48667 2.49938 2.50572 2.51983 2.52814 2.54032 2.54497 2.55373 2.56807 2.57265 2.59132 2.59605 2.61230 2.61634 2.63045 2.63909 2.64333 2.65300 2.66191 2.67256 2.69403 2.69785 2.70618 2.71811 2.73475 2.73917 2.74600 2.74693 2.76293 2.76848 2.77910 2.78419 2.79631 2.79718 2.81079 2.82501 2.83293 2.83627 2.84318 2.85477 2.86072 2.86632 2.87320 2.87761 2.88378 2.89058 2.89837 2.89929 2.90403 2.91522 2.92272 2.92495 2.93414 2.93880 2.94168 2.94729 2.95310 2.95671 2.96058 2.96792 2.97324 2.97839 2.97994 2.98383 2.99091 2.99871 3.00105 3.01275 3.01670 3.02390 3.02768 3.03293 3.04024 3.04530 3.04894 3.05583 3.05971 3.06993 3.07194 3.08430 3.09546 3.09670 3.10614 3.11691 3.11956 3.12486 3.12670 3.13790 3.15267 3.15830 3.16562 3.17731 3.18436 3.19147 3.20313 3.21028 3.21305 3.22889 3.23298 3.24387 3.25025 3.25575 3.25801 3.26717 3.27454 3.27534 3.27819 3.29215 3.29686 3.30506 3.31605 3.31927 3.32234 3.33209 3.33303 3.33363 3.34298 3.34620 3.34993 3.36925 3.36975 3.37476 3.38754 3.39105 3.39560 3.39766 3.40243 3.42227 3.42940 3.43170 3.43736 3.43842 3.44841 3.45813 3.46243 3.47136 3.47659 3.48385 3.49038 3.50147 3.51395 3.51486 3.52204 3.52428 3.53348 3.53706 3.54705 3.54798 3.55569 3.55857 3.56413 3.56815 3.57373 3.58030 3.58235 3.58821 3.60067 3.60490 3.60882 3.61451 3.61767 3.63250 3.63502 3.63902 3.64521 3.65413 3.66195 3.67267 3.67351 3.67940 3.68563 3.68979 3.70591 3.70717 3.71521 3.72022 3.72483 3.73278 3.73543 3.74332 3.75841 3.76510 3.77233 3.78216 3.78991 3.79317 3.79763 3.80571 3.81294 3.81727 3.82000 3.82162 3.83194 3.83912 3.85242 3.85467 3.86623 3.87116 3.87650 3.88351 3.89090 3.89718 3.91534 3.91662 3.93405 3.93820 3.94062 3.95892 3.96273 3.97340 3.97697 3.98144 3.98899 3.99900 4.01635 4.01920 4.04730 4.06364 4.07470 4.08556 4.09167 4.10037 4.11650 4.12267 4.13569 4.15203 4.15852 4.16577 4.17632 4.18180 4.19177 4.20077 4.20784 4.21728 4.22487 4.22751 4.23324 4.24163 4.24368 4.24554 4.25840 4.26480 4.27082 4.27571 4.28230 4.29152 4.29588 4.30241 4.31034 4.31607 4.32239 4.32561 4.32928 4.34143 4.34228 4.34804 4.35460 4.35861 4.36645 4.37700 4.38288 4.39215 4.39676 4.40243 4.40973 4.41138 4.42309 4.43303 4.43473 4.44121 4.44457 4.45303 4.45839 4.46539 4.46961 4.47679 4.49074 4.49963 4.50469 4.51562 4.51972 4.52483 4.53062 4.53904 4.54225 4.55607 4.56459 4.56900 4.57567 4.57916 4.58500 4.59476 4.60059 4.60622 4.61321 4.62347 4.63617 4.63636 4.64194 4.65520 4.68571 4.69074 4.69743 4.71552 4.72847 4.74760 4.75200 4.76808 4.77498 4.78830 4.79588 4.80162 4.82070 4.83469 4.83767 4.84374 4.85867 4.87218 4.88262 4.90090 4.90409 4.92289 4.92548 4.95082 4.96397 4.98985 5.00119 5.01588 5.02556 5.04132 5.04718 5.04941 5.06622 5.06980 5.08481 5.09379 5.10230 5.11680 5.12102 5.14131 5.15149 5.15941 5.16644 5.18274 5.18758 5.20354 5.24710 5.25772 5.26032 5.27329 5.27636 5.29858 5.30661 5.31541 5.32274 5.33496 5.34846 5.37957 5.38393 5.40383 5.41224 5.42691 5.44045 5.44665 5.46206 5.47714 5.48246 5.49057 5.49617 5.51176 5.52902 5.54658 5.55103 5.56996 5.60813 5.61442 5.65089 5.65594 5.66858 5.67539 5.68452 5.69027 5.70319 5.72660 5.73226 5.74478 5.75362 5.76171 5.77745 5.78442 5.79588 5.81284 5.81921 5.83009 5.84353 5.85640 5.86213 5.87438 5.90239 5.90806 5.91734 5.93566 5.93711 5.94428 5.96394 5.96990 5.97856 5.99080 5.99464 6.04455 6.08325 6.12044 6.14932 6.18146 6.21372 6.21793 6.27421 6.32049 6.33689 6.34476 6.36318 6.36904 6.39358 6.49017 6.55072 6.57466 6.60094 6.63148 6.67790 6.76974 6.82103 6.86959 6.94304 6.95993 6.97547 7.12131 7.13963 7.14523 7.17439 7.19217 7.21569 7.23774 7.25271 7.26462 7.26825 7.28612 7.30207 7.32023 7.32698 7.33171 7.34462 7.34733 7.36064 7.36758 7.36949 7.37910 7.38641 7.40308 7.41595 7.42538 7.43146 7.44411 7.45751 7.47099 7.48560 7.49612 7.50380 7.53527 7.53881 7.56366 7.57762 7.60437 7.63630 7.64637 7.67694 7.68440 7.70234 7.71962 7.74804 7.80787 7.86580 7.87802 7.91232 7.92583 7.93193 7.95030 7.95122 7.96124 7.96348 7.97479 7.98220 7.99062 8.00220 8.01880 8.04057 8.05342 8.05800 8.10352 8.11815 8.13111 8.14189 8.14287 8.16942 8.24519 8.28132 8.29873 8.35003 8.35640 8.36978 8.45426 8.45978 8.49228 8.54019 8.60484 8.75977 9.20881 9.37346 10.34906 10.37289 10.39361 10.41020 10.46810 10.49750 10.50787 10.55565 10.56104 10.60977 10.64293 10.65126 10.65581 10.68128 10.71943 10.72561 10.76197 10.84678 10.94544 10.98441 11.01904 11.11904 11.16407 11.18899 11.24053 11.30248 11.41313 11.45619 11.52069 11.70628 14.34852 14.35213 14.39071 14.40502 14.40783 14.42149 14.45733 14.46287 14.47218 14.47871 14.48090 14.48846 14.49979 14.50376 14.51164 14.52194 14.54090 14.55266 14.65833 14.69947 14.73364 14.81544 14.85100 14.87731 14.99840 15.02224 15.07222 15.10558 15.12739 15.13644 17.85099 17.99213 18.26218 24.09478 24.28488 24.29287 24.36712 24.38332 24.62226 24.94445 24.97919 25.15102 25.18214 25.23261 25.24322 25.34082 25.40213 25.58303 25.77628 35.97824 35.99629 36.11386 36.12784 36.30805 36.40102 50.07358 50.20940 50.26018 50.27723 50.48573 50.49325 190.29328 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 0.628541 -0.420957 -0.437754 -0.784449 -0.728539 -0.613169 -0.661022 -0.868811 -0.518176 -0.561878 -0.743719 -1.041023 -0.728881 0.749416 0.612267 0.772323 -0.544200 -0.386176 -0.270031 -0.277455 -0.142670 -0.433271 1.392758 1.448550 0.781526 0.754367 -0.398656 -0.102020 -0.216592 0.308587 0.166877 0.142663 0.135006 0.138867 0.338940 0.130365 0.160045 0.150724 0.308771 0.143607 0.148936 0.155923 0.168787 0.149392 0.175618 0.174466 0.252623 0.152553 0.236946 -0.00000 7.7472 5.1566 0.7423 9.3360 -194.1220 -160.6490 -178.4543 -7.6484 -2.2373 -6.2441 -16.3802 17.0928 -0.7125 -7.6484 -2.2373 -6.2441 77.3307 65.9862 -14.3409 49.5000 44.3686 -3.6124 29.2902 -0.1785 -9.4966 9.8660 -6365.5354 -4331.1433 -1980.3495 71.1506 -4.1240 -131.3800 -53.3046 35.5601 -19.1489 -1677.5594 -1393.4963 -1074.0398 -90.6974 -14.4060 9.3315 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS10 ALCAMI 2024-09-10T00:00:00.000 0 Single Point orthosulfamuron CONF441 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1800.4133964 RMSD=1.307e-09 Dipole=-2.8067374,-1.1605156,-2.0656401 Quadrupole=-10.0670769,-2.2248409,12.2919178,-4.6642034,-4.091382,-6.671478 PG=C01 [X(C16H20N6O6S1)] 0 2.0063294776 1.0431124643 2.223687298 0 2.9274871789 2.1411942198 2.388974469 0 1.5414202636 0.2444692007 3.3488923269 0 3.7936281279 0.2755044673 -1.4393240435 0 1.2851082502 2.5158022033 -0.408925985 0 -4.0512378904 -1.1776147749 -1.8910907123 0 -2.5731742243 -1.4822724857 2.5331009105 0 2.6696343162 0.0336705921 1.0647209911 0 2.1413895359 0.6151892273 -2.9535133545 0 0.5229828124 1.5751854471 1.554486612 0 -0.8558071541 1.7464452701 -0.3304300446 0 -2.4655356867 0.3070414221 -1.1142996391 0 -1.7478630022 0.171303687 1.1542178995 0 1.8606646546 -0.9115363428 0.381500769 0 1.7867544154 -0.9035467427 -1.0290787102 0 2.640045384 0.0549875537 -1.81372486 0 1.1266799216 -1.8541482213 1.1085011887 0 1.0131466149 -1.8803103695 -1.6658044837 0 0.3235235194 -2.7803305625 0.4538065039 0 0.2726369306 -2.8054934967 -0.9383816797 0 3.0361528989 1.4927713051 -3.7071006929 0 0.7253886661 0.807578614 -3.2448162336 0 0.4085817486 1.9868169799 0.2395961162 0 -1.7309098149 0.6935205142 -0.0708516438 0 -3.2802268601 -0.7293940265 -0.8930123543 0 -2.5480095745 -0.8864510153 1.3401261226 0 -3.3611953171 -1.3912608251 0.3310235855 0 -3.973371768 -0.5107951142 -3.162855358 0 -1.7744952083 -0.9252841778 3.5998128057 0 3.3335813788 0.5241854182 0.4632885737 0 1.2060328805 -1.8553895397 2.1866936824 0 0.9993834813 -1.9137772633 -2.7486509114 0 -0.2454526113 -3.4970170469 1.0345240626 0 -0.3278471558 -3.5460426706 -1.4529100438 0 -0.2725377123 1.0211218855 1.8947748314 0 2.7039000275 1.5225310321 -4.7468982649 0 4.0538688077 1.1135555092 -3.6569727499 0 3.0203172684 2.5067485627 -3.2924495246 0 0.0951986303 0.3009425904 -2.5209693795 0 0.4963610572 1.8786709663 -3.2158260235 0 0.4860731078 0.4299202176 -4.244099155 0 -4.0125180816 -2.2372761275 0.4858134123 0 -4.2526475331 0.5399302194 -3.0679408014 0 -4.6811749643 -1.0371078133 -3.7997821262 0 -2.9646088568 -0.5796082915 -3.5746002523 0 -2.0877116236 0.0973915274 3.8178919809 0 -0.7136116645 -0.9350532897 3.3500357635 0 -1.9671294866 -1.5675880753 4.4559570905 0 -0.9122337335 2.0895961562 -1.2790431896