Gaussian 16 GINC-CIBELES03 ALCAMI Optimization nicosulfuron CONF14 octanol EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 107 107 732 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C15H18N6O6S)] C1[X(C15H18N6O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 392.26209999999975 0 1 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9697,-1.002,-.7177;2.6743,-1.3743,-1.9199;1.7505,-1.9708,.3413;.249,.5018,1.8953;1.0685,1.0706,-2.6378;-5.6451,1.1164,-1.6527;-3.2013,-1.9015,.8901;1.7797,-.5882,3.1629;.4427,-.4695,-1.0893;3.6689,1.0019,-.7748;-1.1248,.8761,-2.1448;-3.3802,.9958,-1.9011;-2.143,-.5372,-.605;2.7843,.423,.0034;2.4957,.8028,1.3071;1.4058,.1896,2.141;3.1957,1.9003,1.7964;4.1198,2.5334,.9853;4.3283,2.0457,-.2965;3.0936,-1.1816,3.2863;.7635,-1.1589,4.0218;.1968,.522,-2.0017;-2.2596,.4147,-1.5144;-4.4903,.5726,-1.3146;-3.2646,-.9527,-.025;-4.504,-.4257,-.3471;-5.6572,2.1512,-2.6319;-1.9229,-2.4075,1.2687;3.0188,2.2527,2.8043;-.3496,-.8128,-.5281;4.6758,3.3896,1.34;5.0503,2.509,-.9568;3.4874,-1.0179,4.2891;3.0445,-2.2569,3.108;3.7981,-.7592,2.5772;1.1907,-1.336,5.0078;.4013,-2.1138,3.6321;-.0795,-.4833,4.133;-1.2844,1.6095,-2.823;-5.4154,-.7627,.1247;-5.2836,1.8016,-3.5945;-5.0745,3.0157,-2.3133;-6.6992,2.4422,-2.7376;-1.4203,-2.9014,.436;-2.116,-3.141,2.0474;-1.2889,-1.6172,1.6697; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479551/Gau-309660.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479551/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 nicosulfuron CONF14 octanol 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 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 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 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 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 (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 1 1 1 1 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 17 17 18 18 19 20 20 20 21 21 21 24 25 26 27 27 27 28 28 28 2 3 9 14 16 22 24 27 25 28 16 20 21 22 30 14 19 22 23 39 23 24 23 25 15 16 17 18 29 19 31 32 33 34 35 36 37 38 26 26 40 41 42 43 44 45 46 1.4423 1.4519 1.6593 1.7928 1.2231 1.2105 1.3204 1.4247 1.3197 1.4261 1.3376 1.4469 1.4477 1.3697 1.0298 1.3127 1.324 1.3758 1.3777 1.0116 1.3203 1.3249 1.3216 1.3293 1.3882 1.5031 1.3907 1.383 1.0823 1.3872 1.0807 1.0826 1.0897 1.0912 1.0852 1.089 1.0931 1.0861 1.3903 1.3848 1.0802 1.0901 1.0902 1.0869 1.0908 1.0871 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 24 25 16 16 20 1 1 22 14 22 22 23 23 23 1 1 10 14 14 16 4 4 8 15 15 18 17 17 19 10 10 18 8 8 8 33 33 34 8 8 8 36 36 37 5 5 9 11 11 12 6 6 12 7 7 13 24 24 25 6 6 6 41 41 42 7 7 7 44 44 45 1 1 1 1 1 1 6 7 8 8 8 9 9 9 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 9 14 9 14 14 27 28 20 21 21 22 30 30 19 23 39 39 24 25 10 15 15 16 17 17 8 15 15 18 29 29 19 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 9 11 11 12 13 13 12 26 26 13 26 26 25 40 40 41 42 43 42 43 43 44 45 46 45 46 46 120.63 110.2272 108.5713 103.7958 107.7946 104.6599 118.8518 118.8229 123.8778 119.0982 115.1584 123.1387 118.6211 117.7894 117.9732 131.1046 114.0755 114.8155 116.1638 116.8041 114.7236 120.0506 125.1796 124.0629 116.2158 119.4544 124.4867 118.0516 117.2853 119.4214 120.1525 120.426 118.7744 120.9277 120.2971 122.4241 116.6881 120.8876 110.189 110.4484 111.9769 108.3373 107.9551 107.8138 109.0208 111.4357 111.1201 108.1015 108.2346 108.8278 123.2906 121.3581 115.3471 114.686 118.9123 126.4017 119.2008 117.7308 123.0683 119.1349 118.5417 122.3234 115.2376 122.4317 122.3296 111.7792 111.7533 105.6299 109.2153 109.1842 109.1758 111.7849 105.6819 111.2209 108.8543 109.9523 109.2108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 14 14 2 2 3 3 9 9 27 27 24 24 24 28 28 25 25 25 20 20 21 21 16 16 16 21 21 21 16 16 16 20 20 20 1 1 30 30 19 19 14 14 23 23 39 39 22 22 39 39 24 24 23 23 25 25 23 23 1 1 10 10 14 14 17 17 14 14 16 16 15 15 29 29 17 17 31 31 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 8 8 8 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 24 24 24 24 25 25 25 25 9 9 9 9 9 9 14 14 14 14 14 14 24 24 27 27 27 25 25 28 28 28 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 14 14 19 19 22 22 22 22 23 23 23 23 23 23 24 24 23 23 25 25 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 26 26 22 30 22 30 22 30 10 15 10 15 10 15 12 26 41 42 43 13 26 44 45 46 4 15 4 15 33 34 35 33 34 35 36 37 38 36 37 38 5 11 5 11 1 15 18 32 5 9 5 9 12 13 12 13 11 13 6 26 11 12 7 26 16 17 16 17 4 8 4 8 18 29 18 29 19 31 19 31 10 32 10 32 25 40 25 40 24 40 24 40 -53.2805 134.6025 176.2093 4.0923 63.2855 -108.8315 11.8519 -165.8018 144.0984 -33.5553 -105.8519 76.4944 -0.5317 179.364 61.7696 -60.9837 -179.595 2.7566 -177.2905 -63.6848 178.0419 59.641 166.3514 -18.5827 2.6746 177.7405 132.2982 -108.0418 12.1272 -63.4447 56.2153 176.3843 -153.2115 87.5519 -34.0039 41.7277 -77.5088 160.9353 1.8705 -177.3869 174.049 -5.2084 -178.7065 -1.1914 0.3371 -179.8058 -178.4601 0.813 0.7231 179.9962 179.6296 -0.3169 0.4512 -179.4953 179.9068 -0.1513 179.7593 -0.1305 -179.8766 0.1838 -179.9838 0.0651 -7.4243 178.5599 175.1834 1.1676 -75.2933 109.3143 98.5404 -76.8519 -0.2941 179.8435 -174.6017 5.5359 -0.4424 179.869 179.4196 -0.269 0.4508 -179.4004 -179.8586 0.2902 -179.5494 0.0914 0.3419 179.9827 179.7432 0.102 -0.3055 -179.9467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 760 A 732 A 1166 760 3048.4946987614 46 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= 732 RedAO= T EigKep= 1.16D-06 NBF= 732 NBsUse= 731 1.00D-06 EigRej= 7.52D-07 NBFU= 731 Berny optimization. local minimum Step number 24 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00154 0.00461 0.00744 0.01128 0.01365 0.01437 0.01625 0.01718 0.01821 0.01913 0.01961 0.02019 0.02188 0.02251 0.02273 0.02294 0.02307 0.02334 0.02394 0.02471 0.02516 0.02552 0.02637 0.02727 0.02754 0.02809 0.03043 0.03254 0.03714 0.04557 0.04794 0.07436 0.07600 0.07704 0.07738 0.09230 0.10176 0.10322 0.10584 0.10777 0.10911 0.12907 0.13837 0.14782 0.15789 0.15872 0.15972 0.15989 0.15997 0.16000 0.16001 0.16002 0.16007 0.16020 0.16024 0.16028 0.16069 0.16113 0.16167 0.16214 0.16402 0.19330 0.21881 0.22461 0.23342 0.23363 0.23516 0.23704 0.24239 0.24669 0.24875 0.24953 0.24980 0.25015 0.25073 0.25176 0.25860 0.26192 0.26660 0.27755 0.29840 0.31890 0.33664 0.34422 0.34599 0.34685 0.34765 0.34797 0.34837 0.34888 0.34913 0.35138 0.35169 0.35286 0.35599 0.35704 0.35730 0.35921 0.35971 0.36406 0.38623 0.39027 0.39837 0.41571 0.41953 0.43195 0.43631 0.45266 0.45709 0.46032 0.46579 0.47215 0.48240 0.49273 0.50812 0.51242 0.57097 0.58100 0.58676 0.59137 0.60549 0.61243 0.61739 0.62227 0.64937 0.75021 0.92435 0.95632 0.98585 1.00360 1.66393 -3.50113182e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 2.75070 2.77072 3.17669 3.45244 2.33868 2.30763 2.52950 2.73037 2.52429 2.73887 2.53937 2.76172 2.76135 2.61221 1.95469 2.49424 2.52526 2.61717 2.63091 1.91555 2.51643 2.52627 2.51484 2.53097 2.63842 2.85647 2.64032 2.62494 2.04862 2.63292 2.04668 2.04908 2.06556 2.06705 2.05378 2.06363 2.06832 2.05478 2.63525 2.62573 2.04091 2.06235 2.06237 2.05709 2.06286 2.05647 2.05758 2.09529 1.91824 1.90590 1.80043 1.88928 1.83638 2.07097 2.06287 2.16530 2.08974 2.00746 2.16964 2.04358 2.03772 2.05311 2.28960 1.98294 2.01004 2.01706 2.03451 1.99519 2.09727 2.19055 2.17607 2.02482 2.07951 2.17189 2.05887 2.05045 2.08658 2.08694 2.10965 2.07487 2.11023 2.09807 2.13628 2.03232 2.11459 1.91344 1.91200 1.94352 1.90149 1.89922 1.89359 1.89983 1.92501 1.92277 1.89931 1.90844 1.90822 2.16163 2.11184 2.00970 2.00393 2.06711 2.21213 2.08267 2.04827 2.15224 2.07806 2.07007 2.13505 2.01529 2.13342 2.13446 1.93217 1.93185 1.82998 1.91999 1.92410 1.92417 1.92742 1.82847 1.92449 1.92075 1.93003 1.93040 -1.00559 2.41560 3.02317 0.16117 1.04431 -1.81769 0.18685 -2.93576 2.49613 -0.62649 -1.87140 1.28917 -0.00298 3.13627 1.06799 -1.06578 -3.14045 0.03765 -3.10307 -1.14345 3.07222 0.99479 2.95632 -0.25435 0.04299 3.11550 2.26419 -1.93325 0.16147 -1.09598 0.98976 3.08449 -2.50217 1.69841 -0.40973 0.84780 -1.23481 2.94024 0.12389 -3.02319 2.98674 -0.16034 -3.13729 -0.01586 -0.00007 3.14101 -3.07414 0.07276 0.02788 -3.10839 3.13002 -0.00638 0.02848 -3.10793 -3.13416 0.00174 -3.13946 0.00462 3.12498 -0.01074 -3.12699 0.01370 -0.08267 3.14007 3.08017 0.01972 -1.41119 1.79489 1.64690 -1.43020 -0.00775 3.13975 -3.07295 0.07455 -0.00604 3.14107 3.12956 -0.00651 0.01061 -3.13044 -3.13646 0.00567 -3.14071 -0.00541 -0.00156 3.13374 3.13262 -0.00268 -0.00807 3.13982 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 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0.00010 -0.00005 0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00011 0.00014 0.00006 0.00015 0.00011 -0.00002 -0.00006 -0.00002 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00008 -0.00004 -0.00008 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 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0.00002 -0.00002 0.00003 0.00002 -0.00005 -0.00002 -0.00004 -0.00001 0.00004 -0.00002 0.00002 -0.00004 0.00001 0.00001 0.00003 0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 2.75072 2.77073 3.17669 3.45243 2.33868 2.30763 2.52952 2.73036 2.52430 2.73887 2.53935 2.76172 2.76135 2.61220 1.95471 2.49425 2.52525 2.61717 2.63091 1.91555 2.51643 2.52628 2.51483 2.53097 2.63839 2.85647 2.64034 2.62493 2.04862 2.63292 2.04668 2.04908 2.06556 2.06704 2.05378 2.06363 2.06832 2.05478 2.63524 2.62573 2.04091 2.06235 2.06237 2.05709 2.06286 2.05647 2.05758 2.09530 1.91822 1.90589 1.80044 1.88927 1.83641 2.07098 2.06287 2.16532 2.08974 2.00748 2.16966 2.04356 2.03771 2.05310 2.28960 1.98295 2.01004 2.01706 2.03451 1.99519 2.09727 2.19056 2.17611 2.02482 2.07947 2.17189 2.05885 2.05047 2.08658 2.08694 2.10966 2.07487 2.11024 2.09806 2.13628 2.03232 2.11459 1.91347 1.91198 1.94351 1.90148 1.89924 1.89358 1.89983 1.92501 1.92277 1.89931 1.90845 1.90822 2.16164 2.11183 2.00970 2.00394 2.06710 2.21214 2.08267 2.04827 2.15224 2.07806 2.07007 2.13506 2.01529 2.13341 2.13446 1.93218 1.93186 1.82998 1.91999 1.92409 1.92417 1.92742 1.82847 1.92449 1.92075 1.93004 1.93040 -1.00570 2.41550 3.02306 0.16108 1.04419 -1.81779 0.18686 -2.93574 2.49613 -0.62647 -1.87138 1.28920 -0.00298 3.13628 1.06799 -1.06578 -3.14045 0.03780 -3.10291 -1.14355 3.07212 0.99469 2.95646 -0.25414 0.04286 3.11544 2.26356 -1.93387 0.16082 -1.09634 0.98940 3.08410 -2.50218 1.69839 -0.40974 0.84753 -1.23508 2.93998 0.12390 -3.02314 2.98674 -0.16030 -3.13729 -0.01586 -0.00006 3.14102 -3.07416 0.07271 0.02802 -3.10830 3.13016 -0.00628 0.02847 -3.10797 -3.13420 0.00174 -3.13943 0.00464 3.12500 -0.01076 -3.12696 0.01371 -0.08272 3.14005 3.08014 0.01972 -1.41115 1.79487 1.64692 -1.43025 -0.00774 3.13976 -3.07291 0.07458 -0.00604 3.14107 3.12956 -0.00651 0.01060 -3.13046 -3.13647 0.00566 -3.14074 -0.00544 -0.00157 3.13372 3.13260 -0.00269 -0.00808 3.13982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001074 0.000194 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.335415e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 1 1 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 17 17 18 18 19 20 20 20 21 21 21 24 25 26 27 27 27 28 28 28 2 3 9 14 16 22 24 27 25 28 16 20 21 22 30 14 19 22 23 39 23 24 23 25 15 16 17 18 29 19 31 32 33 34 35 36 37 38 26 26 40 41 42 43 44 45 46 1.4556 1.4662 1.681 1.827 1.2376 1.2211 1.3386 1.4449 1.3358 1.4493 1.3438 1.4614 1.4612 1.3823 1.0344 1.3199 1.3363 1.3849 1.3922 1.0137 1.3316 1.3368 1.3308 1.3393 1.3962 1.5116 1.3972 1.3891 1.0841 1.3933 1.0831 1.0843 1.093 1.0938 1.0868 1.092 1.0945 1.0873 1.3945 1.3895 1.08 1.0913 1.0914 1.0886 1.0916 1.0882 1.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 24 25 16 16 20 1 1 22 14 22 22 23 23 23 1 1 10 14 14 16 4 4 8 15 15 18 17 17 19 10 10 18 8 8 8 33 33 34 8 8 8 36 36 37 5 5 9 11 11 12 6 6 12 7 7 13 24 24 25 6 6 6 41 41 42 7 7 7 44 44 45 1 1 1 1 1 1 6 7 8 8 8 9 9 9 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 9 14 9 14 14 27 28 20 21 21 22 30 30 19 23 39 39 24 25 10 15 15 16 17 17 8 15 15 18 29 29 19 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 9 11 11 12 13 13 12 26 26 13 26 26 25 40 40 41 42 43 42 43 43 44 45 46 45 46 46 120.0515 109.9073 109.1998 103.1571 108.2476 105.2169 118.6579 118.1935 124.0625 119.733 115.0189 124.3115 117.0883 116.7525 117.6344 131.1846 113.6144 115.1669 115.5692 116.569 114.316 120.1646 125.5094 124.6797 116.0136 119.1471 124.4404 117.9644 117.482 119.5521 119.5728 120.8742 118.8811 120.9074 120.2107 122.3996 116.4434 121.1571 109.632 109.5496 111.3556 108.9472 108.8175 108.4949 108.8524 110.2949 110.1668 108.8223 109.3456 109.3332 123.8526 120.9993 115.1474 114.8167 118.4365 126.746 119.3282 117.3574 123.3142 119.064 118.6064 122.3296 115.4677 122.2358 122.2955 110.7053 110.6869 104.8501 110.0075 110.2427 110.2471 110.433 104.7638 110.265 110.0511 110.5827 110.604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 14 14 2 2 3 3 9 9 27 27 24 24 24 28 28 25 25 25 20 20 21 21 16 16 16 21 21 21 16 16 16 20 20 20 1 1 30 30 19 19 14 14 23 23 39 39 22 22 39 39 24 24 23 23 25 25 23 23 1 1 10 10 14 14 17 17 14 14 16 16 15 15 29 29 17 17 31 31 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 8 8 8 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 24 24 24 24 25 25 25 9 9 9 9 9 9 14 14 14 14 14 14 24 24 27 27 27 25 25 28 28 28 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 14 14 19 19 22 22 22 22 23 23 23 23 23 23 24 24 23 23 25 25 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 26 22 30 22 30 22 30 10 15 10 15 10 15 12 26 41 42 43 13 26 44 45 46 4 15 4 15 33 34 35 33 34 35 36 37 38 36 37 38 5 11 5 11 1 15 18 32 5 9 5 9 12 13 12 13 11 13 6 26 11 12 7 26 16 17 16 17 4 8 4 8 18 29 18 29 19 31 19 31 10 32 10 32 25 40 25 40 24 40 24 -57.6159 138.4039 173.2147 9.2345 59.8343 -104.1459 10.7057 -168.2069 143.0175 -35.895 -107.2234 73.8641 -0.1705 179.6952 61.1914 -61.0645 -179.9345 2.1574 -177.7928 -65.5146 176.025 56.997 169.3844 -14.5732 2.4629 178.5052 129.7283 -110.7672 9.2517 -62.7952 56.7093 176.7282 -143.3638 97.3115 -23.4755 48.5754 -70.7494 168.4636 7.0984 -173.2159 171.1275 -9.1868 -179.7537 -0.9087 -0.004 179.9664 -176.1355 4.169 1.5977 -178.0978 179.337 -0.3658 1.6319 -178.071 -179.5742 0.0998 -179.8777 0.265 179.048 -0.6155 -179.1635 0.7847 -4.7364 179.9127 176.481 1.1301 -80.8554 102.8396 94.3604 -81.9446 -0.444 179.8946 -176.067 4.2715 -0.3461 179.9698 179.3109 -0.3732 0.6079 -179.3612 -179.7058 0.3251 -179.9494 -0.3098 -0.0894 179.5501 179.486 -0.1534 -0.4625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0570026689 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 392.26209999999975 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4.180978 1.034380 4.443153 2.464746 3.803490 1.812812 3.416818 3.722914 3.315189 5.008813 5.783184 5.510526 5.072454 4.626870 2.065916 2.480044 4.450492 2.969327 4.186760 6.480948 2.875996 5.599721 0.000000 5.601661 6.177939 6.262059 5.313487 5.896024 10.914168 9.360943 5.304643 6.278121 3.362476 7.208602 8.955651 8.027571 3.777474 3.397098 4.662168 2.155923 1.083057 2.152404 5.269625 6.641283 6.302237 8.020238 9.863374 9.037611 9.961944 11.114667 8.640495 2.501684 6.809944 0.000000 4.716592 4.707910 5.765896 5.985881 4.668939 10.897508 9.505516 6.123984 5.560740 2.062035 6.583168 8.698150 7.837845 3.239145 3.834880 5.344780 3.389566 2.163397 1.084325 5.942829 7.563153 5.431745 7.687054 9.799307 9.054868 10.029463 10.979752 8.745865 4.302802 6.388281 2.499286 0.000000 5.194515 6.249207 4.381486 4.316785 7.644757 10.923875 7.263932 2.098561 6.185503 5.422155 8.067372 9.328298 7.298411 4.539311 3.642298 3.229149 3.908978 4.931082 5.575226 1.093047 2.748262 7.233232 8.162544 9.688521 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2.462552 2.906650 3.657524 0.000000 4.773367 6.059880 3.554091 3.289059 7.134189 8.578637 4.332524 2.107761 5.051273 6.337572 6.691921 7.350395 5.112829 5.058222 4.333802 3.001168 5.296534 6.574677 6.983082 2.820920 1.094509 6.263907 6.286762 7.371015 5.173422 6.406377 9.673965 3.109409 5.241421 4.437793 7.403238 8.040513 3.262217 2.617179 3.770649 1.778122 0.000000 5.212017 6.642640 4.376838 2.407607 6.963233 7.836036 4.229983 2.100737 5.148771 6.342150 6.311285 6.741895 4.833084 5.075702 4.033402 2.545855 4.735930 6.113844 6.770391 3.386351 1.087344 6.092725 5.839672 6.725875 4.834320 5.871850 8.871417 3.458099 4.433420 4.502385 6.824686 7.853916 3.664640 3.730035 4.203426 1.778070 1.779962 0.000000 4.720367 5.137655 5.687388 5.019079 2.422952 4.605097 5.500832 6.991319 3.226197 5.481665 1.013668 2.400117 3.223963 5.130123 5.614382 5.756671 6.386856 6.671850 6.236181 7.955369 7.580902 2.017503 2.041095 3.731765 4.310672 4.578810 4.481639 5.798503 7.015182 3.468241 7.473011 6.765433 8.893741 8.225469 7.724172 8.622504 7.655151 7.175114 0.000000 7.448093 8.447765 7.226978 5.859596 7.320135 2.600336 2.618995 7.542752 6.013943 9.301494 5.149487 3.382275 3.373105 8.240717 7.995191 6.964472 8.980048 10.000597 10.113842 8.855582 7.000691 6.168040 3.757723 2.172047 2.168088 1.080005 4.041940 4.062572 9.085988 5.118959 10.833735 11.017808 9.558520 8.871233 9.326936 7.880148 6.764699 6.221807 5.638043 0.000000 8.365086 8.875567 8.920026 7.782368 6.535919 2.096104 6.208616 9.924857 6.691222 9.553238 4.546857 2.684031 4.950839 9.003628 9.205356 8.856142 9.987867 10.500350 10.274741 11.142962 9.991854 5.905628 3.946497 2.716645 4.957309 4.023415 1.091348 7.297502 10.359810 6.389849 11.230541 10.849966 12.005985 11.322132 11.196174 11.003311 9.940659 9.289999 4.146482 4.523209 0.000000 8.344465 9.054036 8.900127 7.116094 6.510231 2.095885 6.200572 9.365919 6.708306 9.214442 4.544687 2.684421 4.951623 8.645647 8.624761 8.257386 9.219277 9.765092 9.744857 10.667769 9.434577 5.899883 3.947166 2.715516 4.953371 4.019627 1.091358 7.278004 9.449622 6.384350 10.385077 10.351870 11.431063 11.002643 10.733471 10.376975 9.567389 8.627739 4.130664 4.516304 1.788049 0.000000 9.625880 10.304686 10.047540 8.440646 7.965556 2.019596 6.695368 10.618122 7.952411 10.771483 5.881914 3.746699 5.890345 10.131659 10.120968 9.611234 10.812498 11.431523 11.391427 11.942761 10.510805 7.266815 5.072646 3.248925 5.571242 4.353818 1.088566 7.957160 11.023735 7.513579 12.091350 12.023494 12.710501 12.178489 12.101257 11.445329 10.524370 9.677559 5.555285 4.497788 1.788326 1.788382 0.000000 4.069403 5.027527 3.259903 4.037028 5.678992 6.226736 2.096885 4.602640 3.454277 6.545543 4.633940 4.991316 2.709097 5.369381 5.399241 4.426506 6.735120 7.748695 7.626344 5.430987 4.314057 4.558312 3.975666 4.979915 2.737404 4.045201 7.327242 1.091617 7.106342 2.569523 8.770193 8.570449 6.317949 5.049706 5.885819 5.298619 3.603985 4.261369 5.621309 4.549551 7.328034 7.529103 8.196028 0.000000 5.329998 6.472407 4.284493 4.201904 7.083644 6.695247 2.022064 4.447933 4.856400 7.562691 5.913865 5.894239 3.732037 6.279321 5.926086 4.622419 7.121962 8.324954 8.477053 5.381855 3.609440 5.946683 5.058527 5.573456 3.244122 4.363810 7.961967 1.088238 7.235188 3.904816 9.262747 9.501469 6.032587 5.030060 6.113574 4.409904 2.837717 3.430660 6.882267 4.528889 8.180690 8.146221 8.714415 1.786190 0.000000 3.986817 5.292486 3.217495 2.491947 5.546288 6.139886 2.092687 3.280059 3.408489 5.983639 4.516736 4.883504 2.621070 4.698054 4.304038 3.054745 5.496895 6.670979 6.838987 4.434522 2.899049 4.447509 3.867607 4.890240 2.675642 3.980903 7.225464 1.088826 5.674886 2.480511 7.610026 7.868440 5.211298 4.367202 4.981869 3.940856 2.539554 2.601203 5.489116 4.505226 7.437096 7.204698 8.099606 1.792451 1.789904 0.000000 C15H18N6O6S 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 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7277,-.6668,1.5407;2.0858,-1.6652,2.5375;1.8344,.7604,1.8596;.7072,1.203,-1.3379;.1681,-3.0626,.5158;-5.8808,-.2019,-.9478;-2.5773,2.6362,.7536;2.5536,2.3914,-.7079;.1127,-.8427,1.1088;3.3079,-2.1384,-.0095;-1.7475,-1.8961,.1675;-3.813,-1.0645,-.3891;-2.1443,.3869,.4906;2.671,-.9825,.0083;2.6942,-.0281,-1.0105;1.8977,1.2566,-1.0039;3.4437,-.3582,-2.1425;4.1127,-1.5746,-2.1905;4.0237,-2.4351,-1.0983;3.8837,2.4344,-.1039;1.8387,3.6658,-.7194;-.4345,-2.0034,.5949;-2.6005,-.7983,.0928;-4.6417,-.019,-.4757;-2.9894,1.4205,.3843;-4.284,1.2751,-.0989;-6.2789,-1.5305,-1.3527;-1.21,2.7864,1.2103;3.4999,.3406,-2.9695;-.4416,.0233,.9955;4.6995,-1.853,-3.0572;4.5393,-3.3889,-1.0921;4.5281,3.1017,-.6819;3.8087,2.8119,.92;4.3373,1.4471,-.0749;2.5051,4.4408,-1.1038;1.5298,3.937,.2951;.9604,3.5972,-1.3568;-2.1351,-2.7673,-.1764;-4.9656,2.1087,-.183;-6.2319,-2.2213,-.5091;-5.6472,-1.8911,-2.1663;-7.307,-1.4219,-1.6937;-1.0572,2.2388,2.1422;-1.0905,3.8544,1.3813;-.5167,2.4408,.4452; 0.2719419 0.1142644 0.0981446 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= 746 746 746 746 746 MxSgAt= 46 MxSgA2= 46. 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= 732 RedAO= T EigKep= 1.23D-06 NBF= 732 NBsUse= 731 1.00D-06 EigRej= 7.79D-07 NBFU= 731 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= 746 746 746 746 746 MxSgAt= 46 MxSgA2= 46. 1 6.55807779e-01 2.21923127e+00 -2.88907600e+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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000702256 0.005682629 0.000290304 0.006869173 -0.007254854 -0.013277117 -0.003208930 -0.012628705 0.010755954 -0.019656875 0.004514868 -0.003436007 0.011589863 0.009555552 -0.010831400 -0.014053060 0.000435691 0.001715938 -0.007529118 -0.007822189 0.008150971 -0.000556865 -0.000983410 0.001543650 -0.003882295 -0.005116224 0.001394117 0.002287870 -0.003520705 -0.009948354 0.001698506 0.004211044 -0.004648517 -0.000259635 0.008970638 -0.008662437 0.009572933 -0.004266901 0.002787962 0.000770965 0.000565681 0.003839215 -0.001788115 0.000618393 0.001976580 0.013111790 0.000236589 0.000835301 0.000178846 0.003052244 0.004229320 0.002146210 0.003535645 0.002133299 0.005891643 0.006624813 -0.001061428 0.009124651 -0.002524114 0.000707723 -0.005822196 -0.003360458 0.006312117 -0.006786630 -0.001721760 0.003648179 -0.000478380 -0.000820794 0.000704078 0.003312919 -0.006584640 0.005834222 -0.005414132 0.004751091 -0.003719808 -0.004334603 -0.001380067 0.001857565 -0.002439651 0.009196931 -0.008353704 0.011254283 -0.005143414 0.005001379 -0.000830753 -0.000340276 0.001287527 -0.001674858 -0.000795900 0.001972935 0.000912434 0.001300925 0.000544686 0.001023319 0.000639485 -0.001096721 0.000131644 0.000631995 0.002616840 -0.001350114 -0.002267847 -0.000640208 -0.000061009 0.000974473 -0.001663712 0.001424518 -0.000150719 0.001389667 -0.000235027 -0.001315186 -0.001860659 -0.001000653 0.001766379 -0.001355183 0.000610084 0.001314860 -0.001329144 0.000113263 0.000133340 -0.000083077 0.001110592 -0.001952212 -0.000458350 0.001438368 0.000119950 0.001734686 -0.001937317 -0.000445718 0.000702123 -0.000542223 0.000487277 -0.002050065 -0.001603037 -0.000749009 0.001016405 0.000169344 0.001824609 -0.000506851 0.019656875 0.004948895 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1760.94557532332 -1760.94557575290 -0.000000429574 -1760.94557575149 0.000000001412 -1760.94557575802 -0.000000006531 -1760.94557575806 -0.000000000045 -1760.94557575791 0.000000000157 -1760.94557575800 -0.000000000094 -1760.94557575824 -0.000000000242 -1760.94557576 8 1.755106946392e+03 -1.021033214753e+04 3.655247821523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414408131 LenY= 1413829771 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) PT169523.300S Mon Sep 9 05:53:43 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 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 H H H H H H H H H H H H H H H H H H 0.758790 -0.084258 -0.286274 -0.290538 -0.350033 -0.201993 -0.205927 0.180399 -0.628700 0.142129 -0.470761 -0.201525 -0.279972 -2.235392 2.365250 -1.284454 -0.040970 0.005141 -0.138430 -0.376181 -0.300297 0.384236 -0.020657 0.421257 0.560637 -0.745181 -0.259798 -0.231009 0.184090 0.517353 0.180764 0.178039 0.183416 0.181902 0.197344 0.169019 0.184578 0.180339 0.406988 0.168428 0.176561 0.176008 0.181470 0.187088 0.180155 0.180969 -0.00000 -89.09420 -19.17580 -19.17498 -19.14461 -19.14385 -19.11880 -19.10748 -14.37281 -14.36913 -14.36193 -14.34558 -14.32921 -14.32421 -10.33970 -10.30787 -10.29483 -10.29379 -10.29194 -10.26517 -10.22972 -10.22788 -10.21982 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2.17277 2.18510 2.19611 2.19846 2.20135 2.23222 2.23666 2.24897 2.25637 2.29222 2.30505 2.32306 2.33536 2.36233 2.37029 2.38511 2.40371 2.41079 2.42240 2.43318 2.44059 2.44771 2.46949 2.47866 2.48653 2.49437 2.49629 2.51377 2.51925 2.52236 2.53384 2.53626 2.54327 2.54596 2.55046 2.56437 2.56863 2.57027 2.57943 2.60227 2.61917 2.62364 2.64088 2.64544 2.65647 2.66784 2.67265 2.68531 2.69925 2.70431 2.71853 2.73393 2.73455 2.74141 2.74853 2.75372 2.75637 2.76352 2.76534 2.77423 2.78099 2.78797 2.79402 2.80135 2.81029 2.81520 2.83162 2.83221 2.84319 2.84722 2.85194 2.85998 2.86046 2.87786 2.87993 2.88390 2.89055 2.89941 2.91273 2.91999 2.92493 2.94230 2.94384 2.95961 2.96700 2.97648 2.98117 2.98970 3.00012 3.01204 3.02654 3.03690 3.04120 3.04730 3.05593 3.07303 3.07597 3.10470 3.11606 3.12745 3.14895 3.15519 3.17807 3.21022 3.22079 3.22210 3.23434 3.24105 3.27712 3.31082 3.34892 3.34973 3.36873 3.38263 3.39259 3.39846 3.42250 3.43815 3.47501 3.48445 3.50025 3.52128 3.54910 3.55350 3.57510 3.59533 3.60995 3.62329 3.64837 3.70290 3.70541 3.71781 3.75319 3.78029 3.78394 3.79219 3.79321 3.81229 3.82013 3.82610 3.85626 3.89665 3.90169 3.92871 3.94869 3.95663 3.96441 3.98122 4.01181 4.01516 4.02812 4.04628 4.05880 4.07411 4.08024 4.16653 4.18802 4.29431 4.38652 4.39849 4.43210 4.48677 4.60347 4.69524 4.74844 4.85392 4.96666 4.98441 4.99624 5.03324 5.05790 5.07981 5.09386 5.10949 5.13439 5.16012 5.20203 5.21494 5.24181 5.26630 5.27523 5.31957 5.33683 5.36392 5.39678 5.76771 5.82683 5.83399 5.84096 8.23512 17.39434 17.41857 17.59402 23.65378 23.72465 23.84345 23.87150 23.89869 23.91777 23.92306 23.93116 23.93993 23.94882 23.97776 24.00206 24.07343 24.10260 24.12900 35.54064 35.55288 35.60357 35.65586 35.69244 35.73440 49.89200 49.94059 49.94826 49.97908 50.03029 50.04675 189.35522 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 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 H H H H H H H H H H H H H H H H H H 0.645611 -0.078323 -0.305900 -0.294625 -0.352002 -0.217546 -0.214074 0.219257 -0.549914 0.133068 -0.455808 -0.193891 -0.255845 -2.131275 2.109184 -1.142911 -0.006651 -0.005930 -0.131984 -0.360177 -0.299053 0.337829 -0.014041 0.400723 0.525919 -0.721660 -0.254014 -0.216004 0.188514 0.496332 0.183705 0.182386 0.184361 0.184767 0.201309 0.172188 0.186173 0.184090 0.404612 0.171005 0.178835 0.178442 0.184056 0.188879 0.182409 0.177973 -0.00000 6.07407533e-01 2.36705890e+00 -2.97400391e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5439 6.0165 -7.5592 9.7838 -125.2406 -164.5220 -174.8903 24.7671 -23.9897 16.6018 29.6437 -9.6377 -20.0060 24.7671 -23.9897 16.6018 11.3418 108.0983 -47.9749 10.2892 -55.4301 -129.1196 -3.0853 7.8379 -39.1422 18.4245 -8618.2316 -3367.5547 -1586.6368 413.4100 -60.2615 209.4948 90.4424 -143.6799 74.8284 -1913.1653 -1757.3352 -850.3992 211.2884 -84.1566 31.7819 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1760.9455758 4.108E-9 5.206E-6 4.0161502,-2.9060163,-1.1101339,8.7342898,32.1211893,-8.2293554 C01 [X(C15H18N6O6S1)] -0.4679496 1.4176436 3.547946 -0.000006677 0.000014210 0.000009909 0.000007983 -0.000001064 -0.000012614 0.000001523 -0.000002199 0.000004087 -0.000005738 0.000000266 -0.000002867 0.000000838 0.000005720 0.000000592 -0.000002465 -0.000002988 -0.000000738 -0.000008260 -0.000006381 -0.000015256 -0.000007935 0.000001773 -0.000012319 -0.000001019 0.000002438 -0.000007051 0.000007260 0.000009596 0.000004145 -0.000001778 0.000010893 0.000007443 -0.000002605 -0.000003473 0.000001366 -0.000001057 -0.000002192 -0.000000277 -0.000003387 0.000004585 0.000010318 -0.000005398 -0.000010531 -0.000011060 0.000008362 -0.000006272 0.000017863 0.000007272 0.000011246 0.000002735 -0.000008347 0.000000194 0.000013815 -0.000002015 -0.000003646 -0.000002540 0.000001361 -0.000000607 0.000003584 -0.000001410 -0.000007206 0.000000582 0.000005931 -0.000005959 0.000005323 0.000003151 0.000002857 -0.000004565 0.000006129 0.000001418 -0.000003750 0.000006937 -0.000001031 0.000000221 -0.000000020 0.000000720 -0.000002105 0.000001600 0.000003416 -0.000004202 0.000011125 0.000001874 0.000002262 -0.000002731 -0.000001932 0.000004734 0.000001579 -0.000000599 -0.000001149 -0.000002168 0.000001944 0.000006049 -0.000000390 0.000004617 0.000006157 -0.000001312 -0.000002040 0.000000443 -0.000000438 -0.000000865 0.000000135 -0.000001755 -0.000001952 0.000000652 -0.000001609 -0.000004628 -0.000002461 -0.000000360 -0.000001554 -0.000002035 -0.000002074 -0.000002875 0.000000116 -0.000000346 0.000000289 -0.000000690 0.000000379 -0.000002255 -0.000003531 0.000000885 0.000001468 -0.000000845 -0.000000409 -0.000000177 0.000000608 0.000000470 -0.000000393 -0.000001203 -0.000000747 -0.000001971 -0.000003299 -0.000000180 -0.000002758 -0.000004728 -0.000000156 -0.000001971 -0.000003854 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0333,-1.0547,-.7531;2.7824,-1.4479,-1.9376;1.7675,-2.0334,.3059;.172,.5751,1.8359;1.1065,1.0594,-2.7264;-5.64,1.1337,-1.5461;-3.0978,-1.8427,1.0114;1.6663,-.6143,3.089;.4948,-.5401,-1.1934;3.7616,.9648,-.744;-1.0899,.8553,-2.1922;-3.3593,1.0011,-1.8821;-2.0777,-.5287,-.5852;2.829,.4053,.0039;2.4521,.8268,1.2805;1.3296,.2192,2.0903;3.1175,1.951,1.776;4.0942,2.5653,1.0025;4.3909,2.036,-.2517;2.9933,-1.2049,3.2501;.6221,-1.2037,3.9242;.2417,.4926,-2.0768;-2.2228,.4118,-1.5155;-4.4557,.5927,-1.2353;-3.1888,-.9136,.056;-4.4379,-.3794,-.2357;-5.69,2.1486,-2.5734;-1.7843,-2.3585,1.3421;2.8688,2.3289,2.7611;-.293,-.8464,-.5972;4.6233,3.4381,1.3648;5.1536,2.4799,-.8818;3.3436,-1.0476,4.2735;2.9419,-2.2798,3.0536;3.7095,-.7626,2.5626;.9866,-1.2685,4.9516;.3776,-2.2107,3.5721;-.2724,-.586,3.8977;-1.2526,1.5932,-2.8679;-5.3337,-.6913,.2807;-5.3433,1.7489,-3.5279;-5.0881,3.0138,-2.2901;-6.7404,2.4261,-2.6405;-1.3669,-2.9086,.4966;-1.9539,-3.0331,2.179;-1.1221,-1.5449,1.6339; Gaussian 16 GINC-CIBELES03 ALCAMI Optimization nicosulfuron CONF14 octanol EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] 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 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0333,-1.0547,-.7531;2.7824,-1.4479,-1.9376;1.7675,-2.0334,.3059;.172,.5751,1.8359;1.1065,1.0594,-2.7264;-5.64,1.1337,-1.5461;-3.0978,-1.8427,1.0114;1.6663,-.6143,3.089;.4948,-.5401,-1.1934;3.7616,.9648,-.744;-1.0899,.8553,-2.1922;-3.3593,1.0011,-1.8821;-2.0777,-.5287,-.5852;2.829,.4053,.0039;2.4521,.8268,1.2805;1.3296,.2192,2.0903;3.1175,1.951,1.776;4.0942,2.5653,1.0025;4.3909,2.036,-.2517;2.9933,-1.2049,3.2501;.6221,-1.2037,3.9242;.2417,.4926,-2.0768;-2.2228,.4118,-1.5155;-4.4557,.5927,-1.2353;-3.1888,-.9136,.056;-4.4379,-.3794,-.2357;-5.69,2.1486,-2.5734;-1.7843,-2.3585,1.3421;2.8688,2.3289,2.7611;-.293,-.8464,-.5971;4.6233,3.4381,1.3648;5.1536,2.4799,-.8818;3.3436,-1.0476,4.2735;2.9419,-2.2797,3.0536;3.7095,-.7626,2.5626;.9866,-1.2685,4.9516;.3776,-2.2107,3.5721;-.2724,-.586,3.8977;-1.2526,1.5932,-2.8679;-5.3337,-.6913,.2807;-5.3433,1.7489,-3.5279;-5.0881,3.0138,-2.2901;-6.7404,2.4261,-2.6405;-1.3669,-2.9086,.4966;-1.9539,-3.0331,2.179;-1.1221,-1.5449,1.6339; Optimization nicosulfuron CONF14 octanol 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 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 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 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 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 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 1 1 1 1 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 15 15 17 17 18 18 19 20 20 20 21 21 21 24 25 26 27 27 27 28 28 28 2 3 9 14 16 22 24 27 25 28 16 20 21 22 30 14 19 22 23 39 23 24 23 25 15 16 17 18 29 19 31 32 33 34 35 36 37 38 26 26 40 41 42 43 44 45 46 1.4556 1.4662 1.681 1.827 1.2376 1.2211 1.3386 1.4449 1.3358 1.4493 1.3438 1.4614 1.4612 1.3823 1.0344 1.3199 1.3363 1.3849 1.3922 1.0137 1.3316 1.3368 1.3308 1.3393 1.3962 1.5116 1.3972 1.3891 1.0841 1.3933 1.0831 1.0843 1.093 1.0938 1.0868 1.092 1.0945 1.0873 1.3945 1.3895 1.08 1.0913 1.0914 1.0886 1.0916 1.0882 1.0888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 9 24 25 16 16 20 1 1 22 14 22 22 23 23 23 1 1 10 14 14 16 4 4 8 15 15 18 17 17 19 10 10 18 8 8 8 33 33 34 8 8 8 36 36 37 5 5 9 11 11 12 6 6 12 7 7 13 24 24 25 6 6 6 41 41 42 7 7 7 44 44 45 1 1 1 1 1 1 6 7 8 8 8 9 9 9 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 3 9 14 9 14 14 27 28 20 21 21 22 30 30 19 23 39 39 24 25 10 15 15 16 17 17 8 15 15 18 29 29 19 31 31 18 32 32 33 34 35 34 35 35 36 37 38 37 38 38 9 11 11 12 13 13 12 26 26 13 26 26 25 40 40 41 42 43 42 43 43 44 45 46 45 46 46 120.0515 109.9073 109.1998 103.1571 108.2476 105.2169 118.6579 118.1935 124.0625 119.733 115.0189 124.3115 117.0883 116.7525 117.6344 131.1846 113.6144 115.1669 115.5692 116.569 114.316 120.1646 125.5094 124.6797 116.0136 119.1471 124.4404 117.9644 117.482 119.5521 119.5728 120.8742 118.8811 120.9074 120.2107 122.3996 116.4434 121.1571 109.632 109.5496 111.3556 108.9472 108.8175 108.4949 108.8524 110.2949 110.1668 108.8223 109.3456 109.3332 123.8526 120.9993 115.1474 114.8167 118.4365 126.746 119.3282 117.3574 123.3142 119.064 118.6064 122.3296 115.4677 122.2358 122.2955 110.7053 110.6869 104.8501 110.0075 110.2427 110.2471 110.433 104.7638 110.265 110.0511 110.5827 110.604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 14 14 2 2 3 3 9 9 27 27 24 24 24 28 28 25 25 25 20 20 21 21 16 16 16 21 21 21 16 16 16 20 20 20 1 1 30 30 19 19 14 14 23 23 39 39 22 22 39 39 24 24 23 23 25 25 23 23 1 1 10 10 14 14 17 17 14 14 16 16 15 15 29 29 17 17 31 31 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 8 8 8 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 24 24 24 24 25 25 25 25 9 9 9 9 9 9 14 14 14 14 14 14 24 24 27 27 27 25 25 28 28 28 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 14 14 19 19 22 22 22 22 23 23 23 23 23 23 24 24 23 23 25 25 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 26 26 26 26 26 26 26 26 22 30 22 30 22 30 10 15 10 15 10 15 12 26 41 42 43 13 26 44 45 46 4 15 4 15 33 34 35 33 34 35 36 37 38 36 37 38 5 11 5 11 1 15 18 32 5 9 5 9 12 13 12 13 11 13 6 26 11 12 7 26 16 17 16 17 4 8 4 8 18 29 18 29 19 31 19 31 10 32 10 32 25 40 25 40 24 40 24 40 -57.6159 138.4039 173.2147 9.2345 59.8343 -104.1459 10.7057 -168.2069 143.0175 -35.895 -107.2234 73.8641 -0.1705 179.6952 61.1914 -61.0645 -179.9345 2.1574 -177.7928 -65.5146 176.025 56.997 169.3844 -14.5732 2.4629 178.5052 129.7283 -110.7672 9.2517 -62.7952 56.7093 176.7282 -143.3638 97.3115 -23.4755 48.5754 -70.7494 168.4636 7.0984 -173.2159 171.1275 -9.1868 -179.7537 -0.9087 -0.004 179.9664 -176.1355 4.169 1.5977 -178.0978 179.337 -0.3658 1.6319 -178.071 -179.5742 0.0998 -179.8777 0.265 179.048 -0.6155 -179.1635 0.7847 -4.7364 179.9127 176.481 1.1301 -80.8554 102.8396 94.3604 -81.9446 -0.444 179.8946 -176.067 4.2715 -0.3461 179.9698 179.3109 -0.3732 0.6079 -179.3612 -179.7058 0.3251 -179.9494 -0.3098 -0.0894 179.5501 179.486 -0.1534 -0.4625 179.8982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00080 0.00098 0.00344 0.00372 0.00427 0.00486 0.00523 0.00613 0.00791 0.00814 0.00923 0.01273 0.01321 0.01486 0.01635 0.01683 0.01939 0.01970 0.02148 0.02296 0.02320 0.02444 0.02703 0.02865 0.02869 0.03675 0.03828 0.04383 0.04696 0.04869 0.05145 0.05735 0.05928 0.05979 0.06078 0.06170 0.08274 0.08344 0.08382 0.08411 0.09254 0.10070 0.10598 0.10918 0.11526 0.12166 0.12306 0.12513 0.12652 0.12698 0.12898 0.13008 0.13117 0.14475 0.15568 0.16018 0.16707 0.17005 0.17425 0.17749 0.17812 0.17869 0.18632 0.18706 0.18837 0.19054 0.19092 0.19175 0.19734 0.20504 0.20820 0.21061 0.21708 0.22482 0.23292 0.23543 0.23616 0.23827 0.24462 0.24868 0.26455 0.27336 0.27871 0.28181 0.31420 0.32089 0.32800 0.32933 0.32962 0.33171 0.33661 0.33742 0.33780 0.33927 0.34384 0.34472 0.34557 0.34823 0.35278 0.35484 0.35571 0.35794 0.35899 0.35926 0.36140 0.36153 0.36531 0.36945 0.37251 0.38928 0.40027 0.41265 0.42848 0.43515 0.44979 0.45689 0.46374 0.46968 0.48870 0.50294 0.51768 0.53918 0.54894 0.55288 0.56890 0.58085 0.59253 0.61502 0.67005 0.73932 0.79715 1.37937 Angle between quadratic step and forces= 75.63 degrees. 1 2 0.00054470 0.00000032 0.00000026 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 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 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 2.75070 2.77072 3.17669 3.45244 2.33868 2.30763 2.52950 2.73037 2.52429 2.73887 2.53937 2.76172 2.76135 2.61221 1.95469 2.49424 2.52526 2.61717 2.63091 1.91555 2.51643 2.52627 2.51484 2.53097 2.63842 2.85647 2.64032 2.62494 2.04862 2.63292 2.04668 2.04908 2.06556 2.06705 2.05378 2.06363 2.06832 2.05478 2.63525 2.62573 2.04091 2.06235 2.06237 2.05709 2.06286 2.05647 2.05758 2.09529 1.91824 1.90590 1.80043 1.88928 1.83638 2.07097 2.06287 2.16530 2.08974 2.00746 2.16964 2.04358 2.03772 2.05311 2.28960 1.98294 2.01004 2.01706 2.03451 1.99519 2.09727 2.19055 2.17607 2.02482 2.07951 2.17189 2.05887 2.05045 2.08658 2.08694 2.10965 2.07487 2.11023 2.09807 2.13628 2.03232 2.11459 1.91344 1.91200 1.94352 1.90149 1.89922 1.89359 1.89983 1.92501 1.92277 1.89931 1.90844 1.90822 2.16163 2.11184 2.00970 2.00393 2.06711 2.21213 2.08267 2.04827 2.15224 2.07806 2.07007 2.13505 2.01529 2.13342 2.13446 1.93217 1.93185 1.82998 1.91999 1.92410 1.92417 1.92742 1.82847 1.92449 1.92075 1.93003 1.93040 -1.00559 2.41560 3.02317 0.16117 1.04431 -1.81769 0.18685 -2.93576 2.49613 -0.62649 -1.87140 1.28917 -0.00298 3.13627 1.06799 -1.06578 -3.14045 0.03765 -3.10307 -1.14345 3.07222 0.99479 2.95632 -0.25435 0.04299 3.11550 2.26419 -1.93325 0.16147 -1.09598 0.98976 3.08449 -2.50217 1.69841 -0.40973 0.84780 -1.23481 2.94024 0.12389 -3.02319 2.98674 -0.16034 -3.13729 -0.01586 -0.00007 3.14101 -3.07414 0.07276 0.02788 -3.10839 3.13002 -0.00638 0.02848 -3.10793 -3.13416 0.00174 -3.13946 0.00462 3.12498 -0.01074 -3.12699 0.01370 -0.08267 3.14007 3.08017 0.01972 -1.41119 1.79489 1.64690 -1.43020 -0.00775 3.13975 -3.07295 0.07455 -0.00604 3.14107 3.12956 -0.00651 0.01061 -3.13044 -3.13646 0.00567 -3.14071 -0.00541 -0.00156 3.13374 3.13262 -0.00268 -0.00807 3.13982 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00005 -0.00001 -0.00000 0.00005 0.00002 0.00002 -0.00005 -0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00006 -0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00041 -0.00009 -0.00038 -0.00007 -0.00039 -0.00007 -0.00015 -0.00006 -0.00018 -0.00009 -0.00015 -0.00006 -0.00007 -0.00007 0.00005 0.00004 0.00005 0.00062 0.00060 -0.00061 -0.00058 -0.00060 0.00027 0.00032 -0.00026 -0.00021 -0.00158 -0.00159 -0.00168 -0.00108 -0.00108 -0.00118 -0.00033 -0.00032 -0.00035 -0.00082 -0.00081 -0.00083 0.00024 0.00026 -0.00008 -0.00006 0.00007 -0.00003 0.00002 0.00001 -0.00037 -0.00039 0.00034 0.00032 0.00058 0.00060 -0.00014 -0.00012 0.00006 0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00006 -0.00004 -0.00006 -0.00009 0.00004 0.00001 0.00025 0.00020 0.00028 0.00023 0.00002 0.00003 -0.00001 -0.00000 -0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00008 0.00008 0.00006 0.00006 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00005 -0.00001 -0.00000 0.00005 0.00002 0.00002 -0.00005 -0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00006 -0.00001 -0.00001 0.00005 -0.00004 -0.00003 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00041 -0.00009 -0.00038 -0.00007 -0.00039 -0.00007 -0.00015 -0.00006 -0.00018 -0.00009 -0.00015 -0.00006 -0.00007 -0.00007 0.00005 0.00004 0.00005 0.00062 0.00060 -0.00061 -0.00058 -0.00060 0.00027 0.00032 -0.00026 -0.00021 -0.00158 -0.00159 -0.00168 -0.00108 -0.00108 -0.00118 -0.00033 -0.00032 -0.00035 -0.00082 -0.00081 -0.00083 0.00024 0.00026 -0.00008 -0.00006 0.00007 -0.00003 0.00002 0.00001 -0.00037 -0.00039 0.00034 0.00032 0.00058 0.00060 -0.00014 -0.00012 0.00006 0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00006 -0.00004 -0.00006 -0.00009 0.00004 0.00001 0.00025 0.00020 0.00028 0.00023 0.00002 0.00003 -0.00001 -0.00000 -0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 0.00008 0.00008 0.00006 0.00006 2.75073 2.77074 3.17670 3.45245 2.33870 2.30764 2.52951 2.73039 2.52428 2.73891 2.53932 2.76173 2.76135 2.61219 1.95469 2.49425 2.52523 2.61717 2.63089 1.91555 2.51643 2.52626 2.51484 2.53096 2.63839 2.85647 2.64036 2.62491 2.04862 2.63294 2.04668 2.04908 2.06557 2.06704 2.05378 2.06362 2.06831 2.05479 2.63525 2.62574 2.04091 2.06235 2.06236 2.05709 2.06286 2.05647 2.05758 2.09528 1.91822 1.90590 1.80044 1.88926 1.83643 2.07096 2.06286 2.16535 2.08976 2.00748 2.16959 2.04356 2.03771 2.05311 2.28961 1.98296 2.01004 2.01707 2.03451 1.99520 2.09726 2.19056 2.17609 2.02481 2.07949 2.17189 2.05887 2.05046 2.08658 2.08693 2.10966 2.07487 2.11024 2.09806 2.13628 2.03233 2.11458 1.91351 1.91194 1.94351 1.90148 1.89927 1.89355 1.89981 1.92502 1.92278 1.89931 1.90844 1.90823 2.16163 2.11183 2.00971 2.00393 2.06711 2.21213 2.08268 2.04827 2.15223 2.07807 2.07006 2.13505 2.01529 2.13342 2.13446 1.93217 1.93185 1.82997 1.92000 1.92410 1.92418 1.92740 1.82846 1.92450 1.92074 1.93005 1.93043 -1.00600 2.41551 3.02278 0.16111 1.04392 -1.81776 0.18669 -2.93582 2.49594 -0.62657 -1.87155 1.28911 -0.00305 3.13621 1.06804 -1.06573 -3.14040 0.03827 -3.10247 -1.14405 3.07164 0.99419 2.95658 -0.25403 0.04272 3.11530 2.26260 -1.93484 0.15979 -1.09706 0.98868 3.08331 -2.50250 1.69808 -0.41007 0.84698 -1.23562 2.93941 0.12413 -3.02292 2.98666 -0.16040 -3.13723 -0.01589 -0.00005 3.14102 -3.07451 0.07237 0.02822 -3.10808 3.13060 -0.00579 0.02835 -3.10805 -3.13410 0.00178 -3.13948 0.00460 3.12495 -0.01075 -3.12705 0.01365 -0.08273 3.13998 3.08022 0.01974 -1.41094 1.79509 1.64718 -1.42997 -0.00773 3.13978 -3.07296 0.07455 -0.00607 3.14105 3.12953 -0.00654 0.01062 -3.13042 -3.13646 0.00568 -3.14074 -0.00544 -0.00159 3.13371 3.13270 -0.00260 -0.00801 3.13988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.003495 0.000545 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.770811e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 760 A 732 A 732 1166 760 107 107 3039.0834216847 46 46 46 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 -0.0579599098 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.455610 0.000000 1.466203 2.531026 0.000000 3.581011 5.014569 3.419168 0.000000 3.036902 3.117285 4.381452 4.682094 0.000000 8.018620 8.817875 8.266293 6.747487 6.849391 0.000000 5.482941 6.590094 4.919880 4.149322 6.330091 4.675799 0.000000 3.884637 5.216084 3.125653 2.284375 6.077341 8.827369 5.340595 0.000000 1.681034 2.571193 2.469349 3.244150 2.298402 6.368811 4.411908 4.440444 0.000000 2.658148 2.864384 3.750719 4.437693 3.314856 9.437275 7.616771 4.645028 3.624755 0.000000 3.933705 4.512680 4.769677 4.230398 2.269652 4.604164 4.644810 6.135825 2.335799 5.064248 0.000000 5.880632 6.612224 6.346614 5.145321 4.545353 2.309085 4.065440 7.251098 4.207579 7.211406 2.295162 0.000000 4.147945 5.127814 4.224178 3.484409 4.152864 4.046856 2.305727 5.246440 2.643452 6.029396 2.339612 2.380061 0.000000 1.826955 2.684339 2.676759 3.231870 3.293805 8.640444 6.418390 3.451066 2.788520 1.319894 4.514787 6.496720 5.029451 0.000000 2.801886 3.954597 3.098173 2.360270 4.233127 8.577049 6.164396 2.442394 3.437933 2.414999 4.960455 6.618505 5.083037 1.396189 0.000000 3.194165 4.594938 2.906857 1.237575 4.894472 7.914246 5.001752 1.343776 3.472202 3.808347 4.959689 6.194919 4.396318 2.576013 1.511576 0.000000 4.075011 5.045284 4.456279 3.251613 5.010998 9.402054 7.321669 3.226611 4.679894 2.781627 5.886400 7.498891 6.222116 2.369104 1.397199 2.508847 0.000000 4.520350 5.144913 5.200574 4.476510 5.009808 10.163630 8.435345 4.512007 5.236502 2.392107 6.324970 8.143866 7.084217 2.695068 2.407511 3.785495 1.389059 0.000000 3.919461 4.191272 4.873687 4.928657 4.226652 10.154226 8.527628 5.060489 4.764724 1.336307 5.932856 7.987183 6.966487 2.272448 2.751138 4.261105 2.395879 1.393279 0.000000 4.119398 5.197653 3.295027 3.623393 6.663772 10.149272 6.520764 1.461441 5.140988 4.609872 7.108901 8.459439 6.393943 3.627376 2.881025 2.478192 3.485425 4.525260 4.971892 0.000000 4.887827 6.252011 3.884930 2.779938 7.041811 8.637242 4.767636 1.461243 5.162083 6.029210 6.676932 7.377377 5.299022 4.777924 3.802792 2.426661 4.560044 5.898891 6.491388 2.465225 0.000000 2.712272 3.200011 3.792856 3.914108 1.221146 5.940298 5.113024 5.471778 1.382321 3.793272 1.384945 3.641976 2.940681 3.321261 4.033396 4.315371 5.024004 5.349698 4.788363 6.231263 6.247726 0.000000 4.565851 5.356226 5.021860 4.122271 3.601462 3.492715 3.497640 6.113911 2.897474 6.059271 1.392216 1.331637 1.330794 5.275390 5.463010 5.065419 6.459284 7.133211 6.926520 7.247972 6.347734 2.528963 0.000000 6.712290 7.553028 6.928248 5.554105 5.777550 1.338555 3.580957 7.591877 5.078675 8.240444 3.509067 1.336847 2.708392 7.391790 7.355425 6.683533 8.262411 9.055410 9.017409 8.879167 7.458717 4.773284 2.257672 0.000000 5.286307 6.317857 5.087360 4.083918 5.484927 3.573064 1.335796 5.732395 3.907619 7.244060 3.548086 2.729685 1.339332 6.160843 6.028881 5.083033 7.136752 8.126483 8.139173 6.964591 5.437804 4.277217 2.271397 2.354083 0.000000 6.526892 7.494717 6.444821 5.143253 6.246161 2.334949 2.343572 6.954856 5.027373 8.324492 4.069597 2.404088 2.390589 7.313072 7.157196 6.247608 8.158548 9.110477 9.153248 8.249565 6.602089 5.103797 2.677738 1.394515 1.389478 0.000000 8.557120 9.226065 9.021803 7.501939 6.884932 1.444852 5.958227 9.685619 6.883650 9.699508 4.793600 2.688230 4.916221 9.069424 9.104528 8.645610 9.824869 10.425477 10.345369 10.979927 9.659105 6.178502 4.019530 2.394650 4.748305 3.663777 0.000000 4.545743 5.695664 3.714136 3.560433 6.049119 5.950111 1.449350 4.242683 3.863921 6.793629 4.827230 4.915551 2.673699 5.541842 5.300625 4.111057 6.541212 7.675626 7.744989 5.272277 3.713701 4.891043 4.004058 4.742296 2.390467 3.667093 7.134337 0.000000 4.949400 6.029052 5.125465 3.347351 5.901651 9.611437 7.487584 3.196310 5.431883 3.865693 6.509853 7.881077 6.620559 3.362187 2.149996 2.696270 1.084084 2.156432 3.388188 3.569735 4.345091 5.803301 6.920189 8.522581 7.384100 8.348840 10.086671 6.755471 0.000000 2.340815 3.408318 2.543638 2.855913 3.181873 5.780303 3.383376 4.180978 1.034380 4.443153 2.464746 3.803490 1.812812 3.416818 3.722914 3.315189 5.008813 5.783184 5.510526 5.072454 4.626870 2.065916 2.480044 4.450492 2.969327 4.186760 6.480948 2.875996 5.599721 0.000000 5.601661 6.177939 6.262059 5.313487 5.896024 10.914168 9.360943 5.304643 6.278121 3.362476 7.208602 8.955651 8.027571 3.777474 3.397098 4.662168 2.155923 1.083057 2.152404 5.269625 6.641283 6.302237 8.020238 9.863374 9.037611 9.961944 11.114667 8.640495 2.501684 6.809944 0.000000 4.716592 4.707910 5.765896 5.985881 4.668939 10.897508 9.505516 6.123984 5.560740 2.062035 6.583168 8.698150 7.837845 3.239145 3.834880 5.344780 3.389566 2.163397 1.084325 5.942829 7.563153 5.431745 7.687054 9.799307 9.054868 10.029463 10.979752 8.745865 4.302802 6.388281 2.499286 0.000000 5.194515 6.249207 4.381486 4.316785 7.644757 10.923875 7.263932 2.098561 6.185503 5.422155 8.067372 9.328298 7.298411 4.539311 3.642298 3.229149 3.908978 4.931082 5.575226 1.093047 2.748262 7.233232 8.162544 9.688521 7.776674 9.018342 11.777107 6.050336 3.730137 6.081794 5.497253 6.503561 0.000000 4.100827 5.062541 2.998291 4.160050 6.922937 10.317889 6.390600 2.098123 5.201168 5.061703 7.321402 8.650463 6.442348 4.064850 3.610320 3.126091 4.422900 5.385979 5.625868 1.093834 2.701426 6.426336 7.402410 9.020624 6.959703 8.300140 11.215285 5.027193 4.618548 5.084014 6.194573 6.559938 1.779788 0.000000 3.726702 4.645491 3.237066 3.851214 6.169970 10.387033 7.064818 2.115126 4.948880 3.730995 6.946950 8.534268 6.592039 2.947253 2.398140 2.617415 2.886648 3.695501 4.027046 1.086813 3.403032 5.926604 7.293992 9.106708 7.341086 8.623036 11.099681 5.849607 3.209995 5.100058 4.462717 4.946024 1.772644 1.769704 0.000000 5.803832 7.121666 4.772565 3.710829 8.024021 9.586570 5.704103 2.087823 6.207560 6.717750 7.736692 8.410505 6.371294 5.538596 4.473822 3.243162 4.999027 6.320609 7.041558 2.631782 1.092026 7.283823 7.412594 8.447534 6.444058 7.557974 10.624371 4.679122 4.613269 5.709991 6.945707 8.089674 2.462552 2.906650 3.657524 0.000000 4.773367 6.059880 3.554091 3.289059 7.134189 8.578637 4.332524 2.107761 5.051273 6.337572 6.691921 7.350395 5.112829 5.058222 4.333802 3.001168 5.296534 6.574677 6.983082 2.820920 1.094509 6.263907 6.286762 7.371015 5.173422 6.406377 9.673965 3.109409 5.241421 4.437793 7.403238 8.040513 3.262217 2.617179 3.770649 1.778122 0.000000 5.212017 6.642640 4.376838 2.407607 6.963233 7.836036 4.229983 2.100737 5.148771 6.342150 6.311285 6.741895 4.833084 5.075702 4.033402 2.545855 4.735930 6.113844 6.770391 3.386351 1.087344 6.092725 5.839672 6.725875 4.834320 5.871850 8.871417 3.458099 4.433420 4.502385 6.824686 7.853916 3.664640 3.730035 4.203426 1.778070 1.779962 0.000000 4.720367 5.137655 5.687388 5.019079 2.422952 4.605097 5.500832 6.991319 3.226197 5.481665 1.013668 2.400117 3.223963 5.130123 5.614382 5.756671 6.386856 6.671850 6.236181 7.955369 7.580902 2.017503 2.041095 3.731765 4.310672 4.578810 4.481639 5.798503 7.015182 3.468241 7.473011 6.765433 8.893741 8.225469 7.724172 8.622504 7.655151 7.175114 0.000000 7.448093 8.447765 7.226978 5.859596 7.320135 2.600336 2.618995 7.542752 6.013943 9.301494 5.149487 3.382275 3.373105 8.240717 7.995191 6.964472 8.980048 10.000597 10.113842 8.855582 7.000691 6.168040 3.757723 2.172047 2.168088 1.080005 4.041940 4.062572 9.085988 5.118959 10.833735 11.017808 9.558520 8.871233 9.326936 7.880148 6.764699 6.221807 5.638043 0.000000 8.365086 8.875567 8.920026 7.782368 6.535919 2.096104 6.208616 9.924857 6.691222 9.553238 4.546857 2.684031 4.950839 9.003628 9.205356 8.856142 9.987867 10.500350 10.274741 11.142962 9.991854 5.905628 3.946497 2.716645 4.957309 4.023415 1.091348 7.297502 10.359810 6.389849 11.230541 10.849966 12.005985 11.322132 11.196174 11.003311 9.940659 9.289999 4.146482 4.523209 0.000000 8.344465 9.054036 8.900127 7.116094 6.510231 2.095885 6.200572 9.365919 6.708306 9.214442 4.544687 2.684421 4.951623 8.645647 8.624761 8.257386 9.219277 9.765092 9.744857 10.667769 9.434577 5.899883 3.947166 2.715516 4.953371 4.019627 1.091358 7.278004 9.449622 6.384350 10.385077 10.351870 11.431063 11.002643 10.733471 10.376975 9.567389 8.627739 4.130664 4.516304 1.788049 0.000000 9.625880 10.304686 10.047540 8.440646 7.965556 2.019596 6.695368 10.618122 7.952411 10.771483 5.881914 3.746699 5.890345 10.131659 10.120968 9.611234 10.812498 11.431523 11.391427 11.942761 10.510805 7.266815 5.072646 3.248925 5.571242 4.353818 1.088566 7.957160 11.023735 7.513579 12.091350 12.023494 12.710501 12.178489 12.101257 11.445329 10.524370 9.677559 5.555285 4.497788 1.788326 1.788382 0.000000 4.069403 5.027527 3.259903 4.037028 5.678992 6.226736 2.096885 4.602640 3.454277 6.545543 4.633940 4.991316 2.709097 5.369381 5.399241 4.426506 6.735120 7.748695 7.626344 5.430987 4.314057 4.558312 3.975666 4.979915 2.737404 4.045201 7.327242 1.091617 7.106342 2.569523 8.770193 8.570449 6.317949 5.049706 5.885819 5.298619 3.603985 4.261369 5.621309 4.549551 7.328034 7.529103 8.196028 0.000000 5.329998 6.472407 4.284493 4.201904 7.083644 6.695247 2.022064 4.447933 4.856400 7.562691 5.913865 5.894239 3.732037 6.279321 5.926086 4.622419 7.121962 8.324954 8.477053 5.381855 3.609440 5.946683 5.058527 5.573456 3.244122 4.363810 7.961967 1.088238 7.235188 3.904816 9.262747 9.501469 6.032587 5.030060 6.113574 4.409904 2.837717 3.430660 6.882267 4.528889 8.180690 8.146221 8.714415 1.786190 0.000000 3.986817 5.292486 3.217495 2.491947 5.546288 6.139886 2.092687 3.280059 3.408489 5.983639 4.516736 4.883504 2.621070 4.698054 4.304038 3.054745 5.496895 6.670979 6.838987 4.434522 2.899049 4.447509 3.867607 4.890240 2.675642 3.980903 7.225464 1.088826 5.674886 2.480511 7.610026 7.868440 5.211298 4.367202 4.981869 3.940856 2.539554 2.601203 5.489116 4.505226 7.437096 7.204698 8.099606 1.792451 1.789904 0.000000 C15H18N6O6S 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 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7277,-.6668,1.5407;2.0858,-1.6652,2.5375;1.8344,.7604,1.8596;.7072,1.203,-1.3379;.1681,-3.0626,.5158;-5.8808,-.2019,-.9478;-2.5773,2.6362,.7536;2.5536,2.3914,-.7079;.1127,-.8427,1.1088;3.3079,-2.1384,-.0095;-1.7475,-1.8961,.1675;-3.813,-1.0645,-.3891;-2.1443,.3869,.4906;2.671,-.9825,.0083;2.6942,-.0281,-1.0105;1.8977,1.2566,-1.0039;3.4437,-.3582,-2.1425;4.1127,-1.5746,-2.1905;4.0237,-2.4351,-1.0983;3.8837,2.4344,-.1039;1.8387,3.6658,-.7194;-.4345,-2.0034,.5949;-2.6005,-.7983,.0928;-4.6417,-.019,-.4757;-2.9894,1.4205,.3843;-4.284,1.2751,-.0989;-6.2789,-1.5305,-1.3527;-1.21,2.7864,1.2103;3.4999,.3406,-2.9695;-.4416,.0233,.9955;4.6995,-1.853,-3.0572;4.5393,-3.3889,-1.0921;4.5281,3.1017,-.6819;3.8087,2.8119,.92;4.3373,1.4471,-.0749;2.5051,4.4408,-1.1038;1.5298,3.937,.2951;.9604,3.5972,-1.3568;-2.1351,-2.7673,-.1764;-4.9656,2.1087,-.183;-6.2319,-2.2213,-.5091;-5.6472,-1.8911,-2.1663;-7.307,-1.4219,-1.6937;-1.0572,2.2388,2.1422;-1.0905,3.8544,1.3813;-.5167,2.4408,.4452; 0.2719419 0.1142644 0.0981446 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= 732 RedAO= T EigKep= 1.23D-06 NBF= 732 NBsUse= 731 1.00D-06 EigRej= 7.79D-07 NBFU= 731 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= 746 746 746 746 746 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.94557575816 -1760.94557575791 0.000000000253 -1760.94557576 2 1.755106946516e+03 -1.021033214736e+04 3.655247821229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414408131 LenY= 1413829771 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 14283 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= 750000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.68D-14 1.00D-09 XBig12= 2.90D+02 5.41D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.68D-14 1.00D-09 XBig12= 7.20D+01 1.56D+00. 138 vectors produced by pass 2 Test12= 6.68D-14 1.00D-09 XBig12= 5.64D-01 5.30D-02. 138 vectors produced by pass 3 Test12= 6.68D-14 1.00D-09 XBig12= 3.36D-03 4.44D-03. 138 vectors produced by pass 4 Test12= 6.68D-14 1.00D-09 XBig12= 9.99D-06 1.90D-04. 126 vectors produced by pass 5 Test12= 6.68D-14 1.00D-09 XBig12= 2.18D-08 7.45D-06. 63 vectors produced by pass 6 Test12= 6.68D-14 1.00D-09 XBig12= 3.39D-11 4.20D-07. 5 vectors produced by pass 7 Test12= 6.68D-14 1.00D-09 XBig12= 4.96D-14 2.55D-08. 2 vectors produced by pass 8 Test12= 6.68D-14 1.00D-09 XBig12= 8.01D-17 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 886 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.571 -24.942 391.622 13.988 17.001 283.333 413.550 -30.601 443.194 18.708 12.837 327.593 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91209.200S Mon Sep 9 09:05:34 2024 -89.09420 -19.17580 -19.17498 -19.14461 -19.14385 -19.11880 -19.10748 -14.37281 -14.36913 -14.36193 -14.34558 -14.32921 -14.32421 -10.33970 -10.30787 -10.29483 -10.29379 -10.29194 -10.26517 -10.22972 -10.22788 -10.21982 -10.21782 -10.21410 -10.20370 -10.20193 -10.19770 -10.18168 -8.15545 -6.11865 -6.11781 -6.11613 -1.15042 -1.10194 -1.09608 -1.08674 -1.05775 -1.03816 -1.02274 -0.98461 -0.95680 -0.95232 -0.93172 -0.90544 -0.84093 -0.81026 -0.80630 -0.74533 -0.73671 -0.72521 -0.71701 -0.70405 -0.69306 -0.66879 -0.66316 -0.63551 -0.61550 -0.58738 -0.58259 -0.57213 -0.56200 -0.54166 -0.53386 -0.52988 -0.52086 -0.51403 -0.50104 -0.49914 -0.49250 -0.48673 -0.48550 -0.48066 -0.47706 -0.47370 -0.47117 -0.45950 -0.44037 -0.43872 -0.43704 -0.42938 -0.42855 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2.83221 2.84319 2.84722 2.85194 2.85998 2.86046 2.87786 2.87993 2.88390 2.89055 2.89941 2.91273 2.91999 2.92493 2.94230 2.94384 2.95961 2.96700 2.97648 2.98117 2.98970 3.00012 3.01204 3.02654 3.03690 3.04120 3.04730 3.05593 3.07303 3.07597 3.10470 3.11606 3.12745 3.14895 3.15519 3.17807 3.21022 3.22079 3.22210 3.23434 3.24105 3.27712 3.31082 3.34892 3.34973 3.36873 3.38263 3.39259 3.39846 3.42250 3.43815 3.47501 3.48445 3.50025 3.52128 3.54910 3.55350 3.57510 3.59533 3.60995 3.62329 3.64837 3.70290 3.70541 3.71781 3.75319 3.78029 3.78394 3.79219 3.79321 3.81229 3.82013 3.82610 3.85626 3.89665 3.90169 3.92871 3.94869 3.95663 3.96441 3.98122 4.01181 4.01516 4.02812 4.04628 4.05880 4.07411 4.08024 4.16653 4.18802 4.29431 4.38652 4.39849 4.43210 4.48677 4.60347 4.69524 4.74844 4.85392 4.96666 4.98441 4.99624 5.03324 5.05790 5.07981 5.09386 5.10949 5.13439 5.16012 5.20203 5.21494 5.24181 5.26630 5.27523 5.31957 5.33683 5.36392 5.39678 5.76771 5.82683 5.83399 5.84096 8.23512 17.39434 17.41857 17.59402 23.65378 23.72465 23.84345 23.87150 23.89869 23.91777 23.92306 23.93116 23.93993 23.94882 23.97776 24.00206 24.07343 24.10260 24.12900 35.54064 35.55288 35.60357 35.65586 35.69244 35.73440 49.89200 49.94059 49.94826 49.97908 50.03029 50.04675 189.35522 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 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 H H H H H H H H H H H H H H H H H H 0.645611 -0.078323 -0.305900 -0.294625 -0.352002 -0.217546 -0.214074 0.219257 -0.549914 0.133068 -0.455808 -0.193891 -0.255845 -2.131275 2.109184 -1.142911 -0.006651 -0.005930 -0.131984 -0.360177 -0.299053 0.337829 -0.014041 0.400723 0.525919 -0.721660 -0.254014 -0.216004 0.188514 0.496332 0.183705 0.182386 0.184361 0.184767 0.201309 0.172188 0.186173 0.184090 0.404612 0.171005 0.178835 0.178442 0.184056 0.188879 0.182409 0.177973 -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 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 0.645611 -0.078323 -0.305900 -0.294625 -0.352002 -0.217546 -0.214074 0.219257 -0.053582 0.133068 -0.051196 -0.193891 -0.255845 -2.131275 2.109184 -1.142911 0.181863 0.177775 0.050403 0.210260 0.243397 0.337829 -0.014041 0.400723 0.525919 -0.550655 0.287319 0.333257 -0.00000 6.07407587e-01 2.36705878e+00 -2.97400398e+00 3.97570990e+02 -2.49418409e+01 3.91621814e+02 1.39877269e+01 1.70008768e+01 2.83332996e+02 -4.6403 -0.0015 -0.0005 -0.0005 8.6714 11.1272 16.7556 25.1078 42.4381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0861 24.9464 42.4158 47.5337 58.7213 71.6993 78.3798 90.0355 96.7203 104.5266 123.6619 127.5663 130.8652 149.1594 154.9675 157.0834 170.6116 189.6807 205.7278 215.3894 227.7337 228.9093 244.1684 254.0448 258.5253 272.4873 288.7449 326.0345 331.4818 338.9788 352.7587 370.4736 383.3135 420.0850 435.8078 439.6951 462.3285 516.1317 521.2879 555.6170 568.4377 591.2117 617.5138 630.9247 640.6019 657.6218 692.1686 693.3295 701.8229 708.4170 752.6840 756.7099 761.6381 772.8229 781.4713 786.2067 827.9523 830.9507 868.7382 924.6086 926.7825 974.1785 990.3986 1010.1284 1018.7723 1020.8914 1057.6198 1072.3060 1076.1903 1076.7190 1099.2217 1118.9791 1119.7743 1136.5978 1159.3191 1170.2980 1171.1933 1176.2243 1183.3794 1212.3123 1223.9413 1231.1037 1247.1230 1262.9145 1278.1933 1283.5538 1314.6667 1327.8877 1374.1408 1385.1038 1421.8812 1436.2392 1439.9138 1444.6180 1471.3466 1472.9237 1474.3801 1479.5193 1480.5482 1480.6523 1483.6396 1483.9294 1488.8267 1492.7216 1494.2568 1511.3446 1527.8768 1533.9119 1588.0636 1590.1515 1622.7392 1625.9856 1646.6036 1710.8927 3031.0948 3035.6977 3047.8444 3052.3055 3089.3988 3095.6445 3127.1095 3140.3520 3154.2544 3156.7871 3162.4994 3164.9815 3181.4936 3188.0555 3193.6056 3206.8920 3232.9141 3577.8803 5.3217 6.1749 4.8262 4.2421 6.1388 6.0821 3.2501 5.2534 3.9900 5.2423 3.6871 2.3248 4.7245 1.4134 4.0747 1.9057 5.3765 1.4126 4.2281 2.4513 4.7263 4.1765 5.1438 6.8016 3.5467 1.8428 2.8179 6.7469 6.6144 5.2893 4.6590 4.9713 4.5221 8.0907 5.3806 3.9463 6.1901 6.1662 6.0867 12.6032 1.1043 4.7119 6.5947 5.9713 7.1313 1.2118 5.9875 2.9791 5.9664 9.9225 8.6105 7.1376 7.5522 5.3223 3.9130 3.1193 2.5561 1.5814 5.4976 7.1137 4.0502 1.3960 7.6384 8.9106 1.3969 7.0736 7.4192 2.7386 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Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0333,-1.0547,-.7531;2.7824,-1.4479,-1.9376;1.7675,-2.0334,.3059;.172,.5751,1.8359;1.1065,1.0594,-2.7264;-5.64,1.1337,-1.5461;-3.0978,-1.8427,1.0114;1.6663,-.6143,3.089;.4948,-.5401,-1.1934;3.7616,.9648,-.744;-1.0899,.8553,-2.1922;-3.3593,1.0011,-1.8821;-2.0777,-.5287,-.5852;2.829,.4053,.0039;2.4521,.8268,1.2805;1.3296,.2192,2.0903;3.1175,1.951,1.776;4.0942,2.5653,1.0025;4.3909,2.036,-.2517;2.9933,-1.2049,3.2501;.6221,-1.2037,3.9242;.2417,.4926,-2.0768;-2.2228,.4118,-1.5155;-4.4557,.5927,-1.2353;-3.1888,-.9136,.056;-4.4379,-.3794,-.2357;-5.69,2.1486,-2.5734;-1.7843,-2.3585,1.3421;2.8688,2.3289,2.7611;-.293,-.8464,-.5971;4.6233,3.4381,1.3648;5.1536,2.4799,-.8818;3.3436,-1.0476,4.2735;2.9419,-2.2797,3.0536;3.7095,-.7626,2.5626;.9866,-1.2685,4.9516;.3776,-2.2107,3.5721;-.2724,-.586,3.8977;-1.2526,1.5932,-2.8679;-5.3337,-.6913,.2807;-5.3433,1.7489,-3.5279;-5.0881,3.0138,-2.2901;-6.7404,2.4261,-2.6405;-1.3669,-2.9086,.4966;-1.9539,-3.0331,2.179;-1.1221,-1.5449,1.6339; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction nicosulfuron CONF14 octanol 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 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 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 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 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 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 760 A 732 A 732 1166 760 107 107 3039.0834216847 46 46 46 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 -0.0579599098 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.455610 0.000000 1.466203 2.531026 0.000000 3.581011 5.014569 3.419168 0.000000 3.036902 3.117285 4.381452 4.682094 0.000000 8.018620 8.817875 8.266293 6.747487 6.849391 0.000000 5.482941 6.590094 4.919880 4.149322 6.330091 4.675799 0.000000 3.884637 5.216084 3.125653 2.284375 6.077341 8.827369 5.340595 0.000000 1.681034 2.571193 2.469349 3.244150 2.298402 6.368811 4.411908 4.440444 0.000000 2.658148 2.864384 3.750719 4.437693 3.314856 9.437275 7.616771 4.645028 3.624755 0.000000 3.933705 4.512680 4.769677 4.230398 2.269652 4.604164 4.644810 6.135825 2.335799 5.064248 0.000000 5.880632 6.612224 6.346614 5.145321 4.545353 2.309085 4.065440 7.251098 4.207579 7.211406 2.295162 0.000000 4.147945 5.127814 4.224178 3.484409 4.152864 4.046856 2.305727 5.246440 2.643452 6.029396 2.339612 2.380061 0.000000 1.826955 2.684339 2.676759 3.231870 3.293805 8.640444 6.418390 3.451066 2.788520 1.319894 4.514787 6.496720 5.029451 0.000000 2.801886 3.954597 3.098173 2.360270 4.233127 8.577049 6.164396 2.442394 3.437933 2.414999 4.960455 6.618505 5.083037 1.396189 0.000000 3.194165 4.594938 2.906857 1.237575 4.894472 7.914246 5.001752 1.343776 3.472202 3.808347 4.959689 6.194919 4.396318 2.576013 1.511576 0.000000 4.075011 5.045284 4.456279 3.251613 5.010998 9.402054 7.321669 3.226611 4.679894 2.781627 5.886400 7.498891 6.222116 2.369104 1.397199 2.508847 0.000000 4.520350 5.144913 5.200574 4.476510 5.009808 10.163630 8.435345 4.512007 5.236502 2.392107 6.324970 8.143866 7.084217 2.695068 2.407511 3.785495 1.389059 0.000000 3.919461 4.191272 4.873687 4.928657 4.226652 10.154226 8.527628 5.060489 4.764724 1.336307 5.932856 7.987183 6.966487 2.272448 2.751138 4.261105 2.395879 1.393279 0.000000 4.119398 5.197653 3.295027 3.623393 6.663772 10.149272 6.520764 1.461441 5.140988 4.609872 7.108901 8.459439 6.393943 3.627376 2.881025 2.478192 3.485425 4.525260 4.971892 0.000000 4.887827 6.252011 3.884930 2.779938 7.041811 8.637242 4.767636 1.461243 5.162083 6.029210 6.676932 7.377377 5.299022 4.777924 3.802792 2.426661 4.560044 5.898891 6.491388 2.465225 0.000000 2.712272 3.200011 3.792856 3.914108 1.221146 5.940298 5.113024 5.471778 1.382321 3.793272 1.384945 3.641976 2.940681 3.321261 4.033396 4.315371 5.024004 5.349698 4.788363 6.231263 6.247726 0.000000 4.565851 5.356226 5.021860 4.122271 3.601462 3.492715 3.497640 6.113911 2.897474 6.059271 1.392216 1.331637 1.330794 5.275390 5.463010 5.065419 6.459284 7.133211 6.926520 7.247972 6.347734 2.528963 0.000000 6.712290 7.553028 6.928248 5.554105 5.777550 1.338555 3.580957 7.591877 5.078675 8.240444 3.509067 1.336847 2.708392 7.391790 7.355425 6.683533 8.262411 9.055410 9.017409 8.879167 7.458717 4.773284 2.257672 0.000000 5.286307 6.317857 5.087360 4.083918 5.484927 3.573064 1.335796 5.732395 3.907619 7.244060 3.548086 2.729685 1.339332 6.160843 6.028881 5.083033 7.136752 8.126483 8.139173 6.964591 5.437804 4.277217 2.271397 2.354083 0.000000 6.526892 7.494717 6.444821 5.143253 6.246161 2.334949 2.343572 6.954856 5.027373 8.324492 4.069597 2.404088 2.390589 7.313072 7.157196 6.247608 8.158548 9.110477 9.153248 8.249565 6.602089 5.103797 2.677738 1.394515 1.389478 0.000000 8.557120 9.226065 9.021803 7.501939 6.884932 1.444852 5.958227 9.685619 6.883650 9.699508 4.793600 2.688230 4.916221 9.069424 9.104528 8.645610 9.824869 10.425477 10.345369 10.979927 9.659105 6.178502 4.019530 2.394650 4.748305 3.663777 0.000000 4.545743 5.695664 3.714136 3.560433 6.049119 5.950111 1.449350 4.242683 3.863921 6.793629 4.827230 4.915551 2.673699 5.541842 5.300625 4.111057 6.541212 7.675626 7.744989 5.272277 3.713701 4.891043 4.004058 4.742296 2.390467 3.667093 7.134337 0.000000 4.949400 6.029052 5.125465 3.347351 5.901651 9.611437 7.487584 3.196310 5.431883 3.865693 6.509853 7.881077 6.620559 3.362187 2.149996 2.696270 1.084084 2.156432 3.388188 3.569735 4.345091 5.803301 6.920189 8.522581 7.384100 8.348840 10.086671 6.755471 0.000000 2.340815 3.408318 2.543638 2.855913 3.181873 5.780303 3.383376 4.180978 1.034380 4.443153 2.464746 3.803490 1.812812 3.416818 3.722914 3.315189 5.008813 5.783184 5.510526 5.072454 4.626870 2.065916 2.480044 4.450492 2.969327 4.186760 6.480948 2.875996 5.599721 0.000000 5.601661 6.177939 6.262059 5.313487 5.896024 10.914168 9.360943 5.304643 6.278121 3.362476 7.208602 8.955651 8.027571 3.777474 3.397098 4.662168 2.155923 1.083057 2.152404 5.269625 6.641283 6.302237 8.020238 9.863374 9.037611 9.961944 11.114667 8.640495 2.501684 6.809944 0.000000 4.716592 4.707910 5.765896 5.985881 4.668939 10.897508 9.505516 6.123984 5.560740 2.062035 6.583168 8.698150 7.837845 3.239145 3.834880 5.344780 3.389566 2.163397 1.084325 5.942829 7.563153 5.431745 7.687054 9.799307 9.054868 10.029463 10.979752 8.745865 4.302802 6.388281 2.499286 0.000000 5.194515 6.249207 4.381486 4.316785 7.644757 10.923875 7.263932 2.098561 6.185503 5.422155 8.067372 9.328298 7.298411 4.539311 3.642298 3.229149 3.908978 4.931082 5.575226 1.093047 2.748262 7.233232 8.162544 9.688521 7.776674 9.018342 11.777107 6.050336 3.730137 6.081794 5.497253 6.503561 0.000000 4.100827 5.062541 2.998291 4.160050 6.922937 10.317889 6.390600 2.098123 5.201168 5.061703 7.321402 8.650463 6.442348 4.064850 3.610320 3.126091 4.422900 5.385979 5.625868 1.093834 2.701426 6.426336 7.402410 9.020624 6.959703 8.300140 11.215285 5.027193 4.618548 5.084014 6.194573 6.559938 1.779788 0.000000 3.726702 4.645491 3.237066 3.851214 6.169970 10.387033 7.064818 2.115126 4.948880 3.730995 6.946950 8.534268 6.592039 2.947253 2.398140 2.617415 2.886648 3.695501 4.027046 1.086813 3.403032 5.926604 7.293992 9.106708 7.341086 8.623036 11.099681 5.849607 3.209995 5.100058 4.462717 4.946024 1.772644 1.769704 0.000000 5.803832 7.121666 4.772565 3.710829 8.024021 9.586570 5.704103 2.087823 6.207560 6.717750 7.736692 8.410505 6.371294 5.538596 4.473822 3.243162 4.999027 6.320609 7.041558 2.631782 1.092026 7.283823 7.412594 8.447534 6.444058 7.557974 10.624371 4.679122 4.613269 5.709991 6.945707 8.089674 2.462552 2.906650 3.657524 0.000000 4.773367 6.059880 3.554091 3.289059 7.134189 8.578637 4.332524 2.107761 5.051273 6.337572 6.691921 7.350395 5.112829 5.058222 4.333802 3.001168 5.296534 6.574677 6.983082 2.820920 1.094509 6.263907 6.286762 7.371015 5.173422 6.406377 9.673965 3.109409 5.241421 4.437793 7.403238 8.040513 3.262217 2.617179 3.770649 1.778122 0.000000 5.212017 6.642640 4.376838 2.407607 6.963233 7.836036 4.229983 2.100737 5.148771 6.342150 6.311285 6.741895 4.833084 5.075702 4.033402 2.545855 4.735930 6.113844 6.770391 3.386351 1.087344 6.092725 5.839672 6.725875 4.834320 5.871850 8.871417 3.458099 4.433420 4.502385 6.824686 7.853916 3.664640 3.730035 4.203426 1.778070 1.779962 0.000000 4.720367 5.137655 5.687388 5.019079 2.422952 4.605097 5.500832 6.991319 3.226197 5.481665 1.013668 2.400117 3.223963 5.130123 5.614382 5.756671 6.386856 6.671850 6.236181 7.955369 7.580902 2.017503 2.041095 3.731765 4.310672 4.578810 4.481639 5.798503 7.015182 3.468241 7.473011 6.765433 8.893741 8.225469 7.724172 8.622504 7.655151 7.175114 0.000000 7.448093 8.447765 7.226978 5.859596 7.320135 2.600336 2.618995 7.542752 6.013943 9.301494 5.149487 3.382275 3.373105 8.240717 7.995191 6.964472 8.980048 10.000597 10.113842 8.855582 7.000691 6.168040 3.757723 2.172047 2.168088 1.080005 4.041940 4.062572 9.085988 5.118959 10.833735 11.017808 9.558520 8.871233 9.326936 7.880148 6.764699 6.221807 5.638043 0.000000 8.365086 8.875567 8.920026 7.782368 6.535919 2.096104 6.208616 9.924857 6.691222 9.553238 4.546857 2.684031 4.950839 9.003628 9.205356 8.856142 9.987867 10.500350 10.274741 11.142962 9.991854 5.905628 3.946497 2.716645 4.957309 4.023415 1.091348 7.297502 10.359810 6.389849 11.230541 10.849966 12.005985 11.322132 11.196174 11.003311 9.940659 9.289999 4.146482 4.523209 0.000000 8.344465 9.054036 8.900127 7.116094 6.510231 2.095885 6.200572 9.365919 6.708306 9.214442 4.544687 2.684421 4.951623 8.645647 8.624761 8.257386 9.219277 9.765092 9.744857 10.667769 9.434577 5.899883 3.947166 2.715516 4.953371 4.019627 1.091358 7.278004 9.449622 6.384350 10.385077 10.351870 11.431063 11.002643 10.733471 10.376975 9.567389 8.627739 4.130664 4.516304 1.788049 0.000000 9.625880 10.304686 10.047540 8.440646 7.965556 2.019596 6.695368 10.618122 7.952411 10.771483 5.881914 3.746699 5.890345 10.131659 10.120968 9.611234 10.812498 11.431523 11.391427 11.942761 10.510805 7.266815 5.072646 3.248925 5.571242 4.353818 1.088566 7.957160 11.023735 7.513579 12.091350 12.023494 12.710501 12.178489 12.101257 11.445329 10.524370 9.677559 5.555285 4.497788 1.788326 1.788382 0.000000 4.069403 5.027527 3.259903 4.037028 5.678992 6.226736 2.096885 4.602640 3.454277 6.545543 4.633940 4.991316 2.709097 5.369381 5.399241 4.426506 6.735120 7.748695 7.626344 5.430987 4.314057 4.558312 3.975666 4.979915 2.737404 4.045201 7.327242 1.091617 7.106342 2.569523 8.770193 8.570449 6.317949 5.049706 5.885819 5.298619 3.603985 4.261369 5.621309 4.549551 7.328034 7.529103 8.196028 0.000000 5.329998 6.472407 4.284493 4.201904 7.083644 6.695247 2.022064 4.447933 4.856400 7.562691 5.913865 5.894239 3.732037 6.279321 5.926086 4.622419 7.121962 8.324954 8.477053 5.381855 3.609440 5.946683 5.058527 5.573456 3.244122 4.363810 7.961967 1.088238 7.235188 3.904816 9.262747 9.501469 6.032587 5.030060 6.113574 4.409904 2.837717 3.430660 6.882267 4.528889 8.180690 8.146221 8.714415 1.786190 0.000000 3.986817 5.292486 3.217495 2.491947 5.546288 6.139886 2.092687 3.280059 3.408489 5.983639 4.516736 4.883504 2.621070 4.698054 4.304038 3.054745 5.496895 6.670979 6.838987 4.434522 2.899049 4.447509 3.867607 4.890240 2.675642 3.980903 7.225464 1.088826 5.674886 2.480511 7.610026 7.868440 5.211298 4.367202 4.981869 3.940856 2.539554 2.601203 5.489116 4.505226 7.437096 7.204698 8.099606 1.792451 1.789904 0.000000 C15H18N6O6S 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 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7277,-.6668,1.5407;2.0858,-1.6652,2.5375;1.8344,.7604,1.8596;.7072,1.203,-1.3379;.1681,-3.0626,.5158;-5.8808,-.2019,-.9478;-2.5773,2.6362,.7536;2.5536,2.3914,-.7079;.1127,-.8427,1.1088;3.3079,-2.1384,-.0095;-1.7475,-1.8961,.1675;-3.813,-1.0645,-.3891;-2.1443,.3869,.4906;2.671,-.9825,.0083;2.6942,-.0281,-1.0105;1.8977,1.2566,-1.0039;3.4437,-.3582,-2.1425;4.1127,-1.5746,-2.1905;4.0237,-2.4351,-1.0983;3.8837,2.4344,-.1039;1.8387,3.6658,-.7194;-.4345,-2.0034,.5949;-2.6005,-.7983,.0928;-4.6417,-.019,-.4757;-2.9894,1.4205,.3843;-4.284,1.2751,-.0989;-6.2789,-1.5305,-1.3527;-1.21,2.7864,1.2103;3.4999,.3406,-2.9695;-.4416,.0233,.9955;4.6995,-1.853,-3.0572;4.5393,-3.3889,-1.0921;4.5281,3.1017,-.6819;3.8087,2.8119,.92;4.3373,1.4471,-.0749;2.5051,4.4408,-1.1038;1.5298,3.937,.2951;.9604,3.5972,-1.3568;-2.1351,-2.7673,-.1764;-4.9656,2.1087,-.183;-6.2319,-2.2213,-.5091;-5.6472,-1.8911,-2.1663;-7.307,-1.4219,-1.6937;-1.0572,2.2388,2.1422;-1.0905,3.8544,1.3813;-.5167,2.4408,.4452; 0.2719419 0.1142644 0.0981446 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= 732 RedAO= T EigKep= 1.23D-06 NBF= 732 NBsUse= 731 1.00D-06 EigRej= 7.79D-07 NBFU= 731 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= 746 746 746 746 746 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.94557575795 -1760.94557575807 -0.000000000118 -1760.94557576 2 1.755106946470e+03 -1.021033214672e+04 3.655247820627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414408131 LenY= 1413829771 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. PT1057.100S Mon Sep 9 09:07:49 2024 -89.09420 -19.17580 -19.17498 -19.14461 -19.14385 -19.11880 -19.10748 -14.37281 -14.36913 -14.36193 -14.34558 -14.32921 -14.32421 -10.33970 -10.30787 -10.29483 -10.29379 -10.29194 -10.26517 -10.22972 -10.22788 -10.21982 -10.21782 -10.21410 -10.20370 -10.20193 -10.19770 -10.18168 -8.15545 -6.11865 -6.11781 -6.11613 -1.15042 -1.10194 -1.09608 -1.08674 -1.05775 -1.03816 -1.02274 -0.98461 -0.95680 -0.95232 -0.93172 -0.90544 -0.84093 -0.81026 -0.80630 -0.74533 -0.73671 -0.72521 -0.71701 -0.70405 -0.69306 -0.66879 -0.66316 -0.63551 -0.61550 -0.58738 -0.58259 -0.57213 -0.56200 -0.54166 -0.53386 -0.52988 -0.52086 -0.51403 -0.50104 -0.49914 -0.49250 -0.48673 -0.48550 -0.48066 -0.47706 -0.47370 -0.47117 -0.45950 -0.44037 -0.43872 -0.43704 -0.42938 -0.42855 -0.42086 -0.41055 -0.40802 -0.40531 -0.39501 -0.38878 -0.37909 -0.37403 -0.37285 -0.36721 -0.36376 -0.35672 -0.35003 -0.33933 -0.33832 -0.32535 -0.31884 -0.30733 -0.30278 -0.29852 -0.29366 -0.29088 -0.28968 -0.27396 -0.26010 -0.24707 -0.06903 -0.05473 -0.04042 -0.02460 -0.00646 0.00016 0.00795 0.01364 0.01436 0.02139 0.02321 0.02546 0.03004 0.03357 0.03677 0.03916 0.04233 0.04553 0.04783 0.05095 0.05545 0.05652 0.05891 0.06208 0.06665 0.06970 0.07209 0.07579 0.07843 0.08093 0.08447 0.08681 0.08937 0.09371 0.09583 0.10012 0.10309 0.11064 0.11143 0.11361 0.11680 0.12060 0.12142 0.12302 0.12409 0.13024 0.13239 0.13551 0.13957 0.14167 0.14445 0.14613 0.14805 0.15002 0.15307 0.15517 0.15999 0.16153 0.16442 0.16680 0.17157 0.17339 0.17455 0.17886 0.18375 0.18536 0.18691 0.18920 0.19180 0.19441 0.19456 0.19615 0.19946 0.20100 0.20231 0.20770 0.21093 0.21341 0.21602 0.21695 0.22093 0.22391 0.22556 0.22773 0.23287 0.23406 0.23613 0.24038 0.24402 0.24665 0.24893 0.24995 0.25253 0.25406 0.25906 0.26186 0.26444 0.26739 0.26885 0.27219 0.27294 0.27616 0.27865 0.27951 0.28204 0.28412 0.28705 0.28814 0.29456 0.29644 0.29992 0.30136 0.30363 0.30749 0.30788 0.30905 0.31247 0.31726 0.31984 0.32374 0.32804 0.33094 0.33336 0.33632 0.33703 0.33939 0.34378 0.35011 0.35398 0.35665 0.35962 0.36128 0.36672 0.36799 0.37144 0.37503 0.37943 0.38107 0.38649 0.38815 0.39110 0.39657 0.39849 0.40246 0.40878 0.41473 0.41805 0.42008 0.42441 0.42727 0.43028 0.44031 0.44638 0.44650 0.45572 0.46148 0.46377 0.46601 0.46963 0.47559 0.48298 0.48583 0.49751 0.50198 0.51181 0.51402 0.51634 0.52877 0.53042 0.53687 0.53859 0.54101 0.54500 0.55492 0.56430 0.56651 0.57245 0.57889 0.58366 0.59188 0.59665 0.60073 0.60302 0.60945 0.61586 0.62101 0.62824 0.63291 0.63730 0.63951 0.64734 0.65121 0.65704 0.66038 0.66091 0.66863 0.67531 0.67876 0.68094 0.68615 0.69563 0.69900 0.70699 0.71462 0.71810 0.72356 0.72910 0.73060 0.73585 0.73724 0.74519 0.74818 0.75056 0.75715 0.76400 0.76863 0.77134 0.77629 0.78384 0.79273 0.79758 0.80232 0.81025 0.81687 0.81972 0.83471 0.84001 0.84643 0.85604 0.85904 0.87491 0.88426 0.88893 0.89594 0.90291 0.90487 0.91096 0.91736 0.92358 0.93023 0.93882 0.94111 0.94929 0.95072 0.95648 0.95944 0.96752 0.97675 0.98515 0.99032 0.99688 1.00411 1.00552 1.01474 1.01741 1.02428 1.03126 1.03541 1.03688 1.04446 1.05141 1.06226 1.06457 1.06957 1.07604 1.08527 1.09139 1.09993 1.10664 1.11131 1.11741 1.12402 1.13652 1.15180 1.15414 1.15757 1.16149 1.16531 1.17765 1.18105 1.19039 1.20063 1.20714 1.21281 1.22216 1.22628 1.23378 1.24112 1.24292 1.24905 1.25427 1.26731 1.27596 1.27843 1.28497 1.28964 1.29874 1.30910 1.30972 1.32643 1.33418 1.34295 1.34473 1.34839 1.36806 1.37474 1.39019 1.39178 1.41076 1.42261 1.43167 1.43860 1.44773 1.45392 1.46274 1.46526 1.47644 1.48422 1.49107 1.50531 1.51669 1.52782 1.53374 1.54199 1.54482 1.55265 1.55405 1.56189 1.56806 1.57426 1.58450 1.58820 1.59030 1.59564 1.60357 1.61181 1.61711 1.62235 1.62804 1.64234 1.64751 1.65461 1.66449 1.66716 1.67396 1.68433 1.68984 1.69229 1.70063 1.70644 1.70716 1.71209 1.71959 1.72915 1.74235 1.74877 1.75675 1.76035 1.76285 1.77811 1.78754 1.79825 1.80403 1.81396 1.81983 1.82445 1.82837 1.83863 1.85012 1.85604 1.87743 1.88539 1.88863 1.90616 1.91248 1.91290 1.91880 1.93122 1.93647 1.94590 1.96037 1.96774 1.97998 1.99299 1.99466 2.00666 2.01029 2.02611 2.03009 2.05076 2.06699 2.07115 2.08278 2.08847 2.09626 2.10808 2.10839 2.12193 2.12702 2.13200 2.13855 2.15474 2.15730 2.17277 2.18510 2.19611 2.19846 2.20135 2.23222 2.23666 2.24897 2.25637 2.29222 2.30505 2.32306 2.33536 2.36233 2.37029 2.38511 2.40371 2.41079 2.42240 2.43318 2.44059 2.44771 2.46949 2.47866 2.48653 2.49437 2.49629 2.51377 2.51925 2.52236 2.53384 2.53626 2.54327 2.54596 2.55046 2.56437 2.56863 2.57027 2.57943 2.60227 2.61917 2.62364 2.64088 2.64544 2.65647 2.66784 2.67265 2.68531 2.69925 2.70431 2.71853 2.73393 2.73455 2.74141 2.74853 2.75372 2.75637 2.76352 2.76534 2.77423 2.78099 2.78797 2.79402 2.80135 2.81029 2.81520 2.83162 2.83221 2.84319 2.84722 2.85194 2.85998 2.86046 2.87786 2.87993 2.88390 2.89055 2.89941 2.91273 2.91999 2.92493 2.94230 2.94384 2.95961 2.96700 2.97648 2.98117 2.98970 3.00012 3.01204 3.02654 3.03690 3.04120 3.04730 3.05593 3.07303 3.07597 3.10470 3.11606 3.12745 3.14895 3.15519 3.17807 3.21022 3.22079 3.22210 3.23434 3.24105 3.27712 3.31082 3.34892 3.34973 3.36873 3.38263 3.39259 3.39846 3.42250 3.43815 3.47501 3.48445 3.50025 3.52128 3.54910 3.55350 3.57510 3.59533 3.60995 3.62329 3.64837 3.70290 3.70541 3.71781 3.75319 3.78029 3.78394 3.79219 3.79321 3.81229 3.82013 3.82610 3.85626 3.89665 3.90169 3.92871 3.94869 3.95663 3.96441 3.98122 4.01181 4.01516 4.02812 4.04628 4.05880 4.07411 4.08024 4.16653 4.18802 4.29431 4.38652 4.39849 4.43210 4.48677 4.60347 4.69524 4.74844 4.85392 4.96666 4.98441 4.99624 5.03324 5.05790 5.07981 5.09386 5.10949 5.13439 5.16012 5.20203 5.21494 5.24181 5.26630 5.27523 5.31957 5.33683 5.36392 5.39678 5.76771 5.82683 5.83399 5.84096 8.23512 17.39434 17.41857 17.59402 23.65378 23.72465 23.84345 23.87150 23.89869 23.91777 23.92306 23.93116 23.93993 23.94882 23.97776 24.00206 24.07343 24.10260 24.12900 35.54064 35.55288 35.60357 35.65586 35.69244 35.73440 49.89200 49.94059 49.94826 49.97908 50.03029 50.04675 189.35522 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 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 H H H H H H H H H H H H H H H H H H 0.645611 -0.078323 -0.305900 -0.294625 -0.352002 -0.217546 -0.214074 0.219257 -0.549914 0.133068 -0.455808 -0.193891 -0.255845 -2.131275 2.109184 -1.142911 -0.006651 -0.005930 -0.131984 -0.360177 -0.299053 0.337829 -0.014041 0.400723 0.525919 -0.721660 -0.254014 -0.216004 0.188514 0.496332 0.183705 0.182386 0.184361 0.184767 0.201309 0.172188 0.186173 0.184090 0.404612 0.171005 0.178835 0.178442 0.184056 0.188879 0.182409 0.177973 -0.00000 1.5439 6.0165 -7.5592 9.7838 -125.2406 -164.5220 -174.8903 24.7671 -23.9897 16.6018 29.6437 -9.6377 -20.0060 24.7671 -23.9897 16.6018 11.3418 108.0983 -47.9749 10.2892 -55.4301 -129.1196 -3.0853 7.8379 -39.1422 18.4245 -8618.2316 -3367.5547 -1586.6368 413.4100 -60.2615 209.4948 90.4424 -143.6799 74.8284 -1913.1653 -1757.3352 -850.3992 211.2884 -84.1566 31.7819 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 ALCAMI 2024-09-09T00:00:00.000 0 Wavefunction nicosulfuron CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.9455758 RMSD=6.731e-10 Dipole=-0.4679496,1.4176437,3.5479459 Quadrupole=4.0161514,-2.9060167,-1.1101346,8.7342907,32.1211884,-8.2293553 PG=C01 [X(C15H18N6O6S1)] 0 2.03333999 -1.0547469452 -0.7530506451 0 2.7824309323 -1.4478817256 -1.9375792106 0 1.7675196164 -2.0333603086 0.3059138521 0 0.1719546789 0.575120328 1.8358520434 0 1.1065478851 1.0594425432 -2.7263810445 0 -5.6399838759 1.1337141665 -1.5461482222 0 -3.0977818366 -1.84272745 1.0114090819 0 1.6662953139 -0.6143389626 3.0890480815 0 0.4948123816 -0.5400906325 -1.1934342372 0 3.7616205953 0.9648354613 -0.7439804943 0 -1.0898889112 0.8552822116 -2.1922407428 0 -3.3593200328 1.0010619646 -1.8820772122 0 -2.077695715 -0.5287493348 -0.5852321541 0 2.8290235903 0.40529092 0.0038778418 0 2.4521037555 0.8267612889 1.2804508987 0 1.3296258452 0.2192252951 2.0902695024 0 3.1175404575 1.9509569731 1.7759749634 0 4.0942038772 2.5652554645 1.0025080128 0 4.3909007058 2.0360056771 -0.2517218927 0 2.9933439995 -1.2049414368 3.2501078154 0 0.6220818754 -1.203667971 3.92423744 0 0.2417320234 0.4926199476 -2.076763757 0 -2.222832797 0.4117745991 -1.5154801732 0 -4.4557390823 0.5927026091 -1.2353407322 0 -3.1887742285 -0.9135615878 0.0560438387 0 -4.4378755841 -0.379443331 -0.2356984048 0 -5.689971543 2.1485686674 -2.5733618562 0 -1.7842951962 -2.3584779475 1.3421178289 0 2.8687619161 2.3289456497 2.7611002025 0 -0.2929625915 -0.8463543106 -0.5971500791 0 4.6233285988 3.4380726553 1.3647643615 0 5.153635317 2.4798567742 -0.8817949237 0 3.3435898912 -1.0476080148 4.273497175 0 2.94193995 -2.2797503322 3.0536002301 0 3.709483416 -0.7626324417 2.5625974494 0 0.9865652107 -1.2684552778 4.9516011023 0 0.3775695552 -2.2107338183 3.572125725 0 -0.2723766908 -0.585966524 3.8976518425 0 -1.2526398889 1.5932076059 -2.8678889053 0 -5.3337124078 -0.6913158964 0.280655773 0 -5.3433014048 1.7488566957 -3.5278724868 0 -5.0880791598 3.0137700283 -2.2901420091 0 -6.7404217177 2.4261072168 -2.6404633283 0 -1.3669031454 -2.9085631245 0.4966489782 0 -1.953889974 -3.0330660572 2.1790347651 0 -1.1221436848 -1.544860287 1.6338770808 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0333,-1.0547,-.7531;2.7824,-1.4479,-1.9376;1.7675,-2.0334,.3059;.172,.5751,1.8359;1.1065,1.0594,-2.7264;-5.64,1.1337,-1.5461;-3.0978,-1.8427,1.0114;1.6663,-.6143,3.089;.4948,-.5401,-1.1934;3.7616,.9648,-.744;-1.0899,.8553,-2.1922;-3.3593,1.0011,-1.8821;-2.0777,-.5287,-.5852;2.829,.4053,.0039;2.4521,.8268,1.2805;1.3296,.2192,2.0903;3.1175,1.951,1.776;4.0942,2.5653,1.0025;4.3909,2.036,-.2517;2.9933,-1.2049,3.2501;.6221,-1.2037,3.9242;.2417,.4926,-2.0768;-2.2228,.4118,-1.5155;-4.4557,.5927,-1.2353;-3.1888,-.9136,.056;-4.4379,-.3794,-.2357;-5.69,2.1486,-2.5734;-1.7843,-2.3585,1.3421;2.8688,2.3289,2.7611;-.293,-.8464,-.5971;4.6233,3.4381,1.3648;5.1536,2.4799,-.8818;3.3436,-1.0476,4.2735;2.9419,-2.2797,3.0536;3.7095,-.7626,2.5626;.9866,-1.2685,4.9516;.3776,-2.2107,3.5721;-.2724,-.586,3.8977;-1.2526,1.5932,-2.8679;-5.3337,-.6913,.2807;-5.3433,1.7489,-3.5279;-5.0881,3.0138,-2.2901;-6.7404,2.4261,-2.6405;-1.3669,-2.9086,.4966;-1.9539,-3.0331,2.179;-1.1221,-1.5449,1.6339; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 nicosulfuron CONF14 octanol 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 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 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 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 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 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 760 A 732 A 732 1166 760 107 107 3039.0834216847 46 46 46 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 -0.0579599098 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.455610 0.000000 1.466203 2.531026 0.000000 3.581011 5.014569 3.419168 0.000000 3.036902 3.117285 4.381452 4.682094 0.000000 8.018620 8.817875 8.266293 6.747487 6.849391 0.000000 5.482941 6.590094 4.919880 4.149322 6.330091 4.675799 0.000000 3.884637 5.216084 3.125653 2.284375 6.077341 8.827369 5.340595 0.000000 1.681034 2.571193 2.469349 3.244150 2.298402 6.368811 4.411908 4.440444 0.000000 2.658148 2.864384 3.750719 4.437693 3.314856 9.437275 7.616771 4.645028 3.624755 0.000000 3.933705 4.512680 4.769677 4.230398 2.269652 4.604164 4.644810 6.135825 2.335799 5.064248 0.000000 5.880632 6.612224 6.346614 5.145321 4.545353 2.309085 4.065440 7.251098 4.207579 7.211406 2.295162 0.000000 4.147945 5.127814 4.224178 3.484409 4.152864 4.046856 2.305727 5.246440 2.643452 6.029396 2.339612 2.380061 0.000000 1.826955 2.684339 2.676759 3.231870 3.293805 8.640444 6.418390 3.451066 2.788520 1.319894 4.514787 6.496720 5.029451 0.000000 2.801886 3.954597 3.098173 2.360270 4.233127 8.577049 6.164396 2.442394 3.437933 2.414999 4.960455 6.618505 5.083037 1.396189 0.000000 3.194165 4.594938 2.906857 1.237575 4.894472 7.914246 5.001752 1.343776 3.472202 3.808347 4.959689 6.194919 4.396318 2.576013 1.511576 0.000000 4.075011 5.045284 4.456279 3.251613 5.010998 9.402054 7.321669 3.226611 4.679894 2.781627 5.886400 7.498891 6.222116 2.369104 1.397199 2.508847 0.000000 4.520350 5.144913 5.200574 4.476510 5.009808 10.163630 8.435345 4.512007 5.236502 2.392107 6.324970 8.143866 7.084217 2.695068 2.407511 3.785495 1.389059 0.000000 3.919461 4.191272 4.873687 4.928657 4.226652 10.154226 8.527628 5.060489 4.764724 1.336307 5.932856 7.987183 6.966487 2.272448 2.751138 4.261105 2.395879 1.393279 0.000000 4.119398 5.197653 3.295027 3.623393 6.663772 10.149272 6.520764 1.461441 5.140988 4.609872 7.108901 8.459439 6.393943 3.627376 2.881025 2.478192 3.485425 4.525260 4.971892 0.000000 4.887827 6.252011 3.884930 2.779938 7.041811 8.637242 4.767636 1.461243 5.162083 6.029210 6.676932 7.377377 5.299022 4.777924 3.802792 2.426661 4.560044 5.898891 6.491388 2.465225 0.000000 2.712272 3.200011 3.792856 3.914108 1.221146 5.940298 5.113024 5.471778 1.382321 3.793272 1.384945 3.641976 2.940681 3.321261 4.033396 4.315371 5.024004 5.349698 4.788363 6.231263 6.247726 0.000000 4.565851 5.356226 5.021860 4.122271 3.601462 3.492715 3.497640 6.113911 2.897474 6.059271 1.392216 1.331637 1.330794 5.275390 5.463010 5.065419 6.459284 7.133211 6.926520 7.247972 6.347734 2.528963 0.000000 6.712290 7.553028 6.928248 5.554105 5.777550 1.338555 3.580957 7.591877 5.078675 8.240444 3.509067 1.336847 2.708392 7.391790 7.355425 6.683533 8.262411 9.055410 9.017409 8.879167 7.458717 4.773284 2.257672 0.000000 5.286307 6.317857 5.087360 4.083918 5.484927 3.573064 1.335796 5.732395 3.907619 7.244060 3.548086 2.729685 1.339332 6.160843 6.028881 5.083033 7.136752 8.126483 8.139173 6.964591 5.437804 4.277217 2.271397 2.354083 0.000000 6.526892 7.494717 6.444821 5.143253 6.246161 2.334949 2.343572 6.954856 5.027373 8.324492 4.069597 2.404088 2.390589 7.313072 7.157196 6.247608 8.158548 9.110477 9.153248 8.249565 6.602089 5.103797 2.677738 1.394515 1.389478 0.000000 8.557120 9.226065 9.021803 7.501939 6.884932 1.444852 5.958227 9.685619 6.883650 9.699508 4.793600 2.688230 4.916221 9.069424 9.104528 8.645610 9.824869 10.425477 10.345369 10.979927 9.659105 6.178502 4.019530 2.394650 4.748305 3.663777 0.000000 4.545743 5.695664 3.714136 3.560433 6.049119 5.950111 1.449350 4.242683 3.863921 6.793629 4.827230 4.915551 2.673699 5.541842 5.300625 4.111057 6.541212 7.675626 7.744989 5.272277 3.713701 4.891043 4.004058 4.742296 2.390467 3.667093 7.134337 0.000000 4.949400 6.029052 5.125465 3.347351 5.901651 9.611437 7.487584 3.196310 5.431883 3.865693 6.509853 7.881077 6.620559 3.362187 2.149996 2.696270 1.084084 2.156432 3.388188 3.569735 4.345091 5.803301 6.920189 8.522581 7.384100 8.348840 10.086671 6.755471 0.000000 2.340815 3.408318 2.543638 2.855913 3.181873 5.780303 3.383376 4.180978 1.034380 4.443153 2.464746 3.803490 1.812812 3.416818 3.722914 3.315189 5.008813 5.783184 5.510526 5.072454 4.626870 2.065916 2.480044 4.450492 2.969327 4.186760 6.480948 2.875996 5.599721 0.000000 5.601661 6.177939 6.262059 5.313487 5.896024 10.914168 9.360943 5.304643 6.278121 3.362476 7.208602 8.955651 8.027571 3.777474 3.397098 4.662168 2.155923 1.083057 2.152404 5.269625 6.641283 6.302237 8.020238 9.863374 9.037611 9.961944 11.114667 8.640495 2.501684 6.809944 0.000000 4.716592 4.707910 5.765896 5.985881 4.668939 10.897508 9.505516 6.123984 5.560740 2.062035 6.583168 8.698150 7.837845 3.239145 3.834880 5.344780 3.389566 2.163397 1.084325 5.942829 7.563153 5.431745 7.687054 9.799307 9.054868 10.029463 10.979752 8.745865 4.302802 6.388281 2.499286 0.000000 5.194515 6.249207 4.381486 4.316785 7.644757 10.923875 7.263932 2.098561 6.185503 5.422155 8.067372 9.328298 7.298411 4.539311 3.642298 3.229149 3.908978 4.931082 5.575226 1.093047 2.748262 7.233232 8.162544 9.688521 7.776674 9.018342 11.777107 6.050336 3.730137 6.081794 5.497253 6.503561 0.000000 4.100827 5.062541 2.998291 4.160050 6.922937 10.317889 6.390600 2.098123 5.201168 5.061703 7.321402 8.650463 6.442348 4.064850 3.610320 3.126091 4.422900 5.385979 5.625868 1.093834 2.701426 6.426336 7.402410 9.020624 6.959703 8.300140 11.215285 5.027193 4.618548 5.084014 6.194573 6.559938 1.779788 0.000000 3.726702 4.645491 3.237066 3.851214 6.169970 10.387033 7.064818 2.115126 4.948880 3.730995 6.946950 8.534268 6.592039 2.947253 2.398140 2.617415 2.886648 3.695501 4.027046 1.086813 3.403032 5.926604 7.293992 9.106708 7.341086 8.623036 11.099681 5.849607 3.209995 5.100058 4.462717 4.946024 1.772644 1.769704 0.000000 5.803832 7.121666 4.772565 3.710829 8.024021 9.586570 5.704103 2.087823 6.207560 6.717750 7.736692 8.410505 6.371294 5.538596 4.473822 3.243162 4.999027 6.320609 7.041558 2.631782 1.092026 7.283823 7.412594 8.447534 6.444058 7.557974 10.624371 4.679122 4.613269 5.709991 6.945707 8.089674 2.462552 2.906650 3.657524 0.000000 4.773367 6.059880 3.554091 3.289059 7.134189 8.578637 4.332524 2.107761 5.051273 6.337572 6.691921 7.350395 5.112829 5.058222 4.333802 3.001168 5.296534 6.574677 6.983082 2.820920 1.094509 6.263907 6.286762 7.371015 5.173422 6.406377 9.673965 3.109409 5.241421 4.437793 7.403238 8.040513 3.262217 2.617179 3.770649 1.778122 0.000000 5.212017 6.642640 4.376838 2.407607 6.963233 7.836036 4.229983 2.100737 5.148771 6.342150 6.311285 6.741895 4.833084 5.075702 4.033402 2.545855 4.735930 6.113844 6.770391 3.386351 1.087344 6.092725 5.839672 6.725875 4.834320 5.871850 8.871417 3.458099 4.433420 4.502385 6.824686 7.853916 3.664640 3.730035 4.203426 1.778070 1.779962 0.000000 4.720367 5.137655 5.687388 5.019079 2.422952 4.605097 5.500832 6.991319 3.226197 5.481665 1.013668 2.400117 3.223963 5.130123 5.614382 5.756671 6.386856 6.671850 6.236181 7.955369 7.580902 2.017503 2.041095 3.731765 4.310672 4.578810 4.481639 5.798503 7.015182 3.468241 7.473011 6.765433 8.893741 8.225469 7.724172 8.622504 7.655151 7.175114 0.000000 7.448093 8.447765 7.226978 5.859596 7.320135 2.600336 2.618995 7.542752 6.013943 9.301494 5.149487 3.382275 3.373105 8.240717 7.995191 6.964472 8.980048 10.000597 10.113842 8.855582 7.000691 6.168040 3.757723 2.172047 2.168088 1.080005 4.041940 4.062572 9.085988 5.118959 10.833735 11.017808 9.558520 8.871233 9.326936 7.880148 6.764699 6.221807 5.638043 0.000000 8.365086 8.875567 8.920026 7.782368 6.535919 2.096104 6.208616 9.924857 6.691222 9.553238 4.546857 2.684031 4.950839 9.003628 9.205356 8.856142 9.987867 10.500350 10.274741 11.142962 9.991854 5.905628 3.946497 2.716645 4.957309 4.023415 1.091348 7.297502 10.359810 6.389849 11.230541 10.849966 12.005985 11.322132 11.196174 11.003311 9.940659 9.289999 4.146482 4.523209 0.000000 8.344465 9.054036 8.900127 7.116094 6.510231 2.095885 6.200572 9.365919 6.708306 9.214442 4.544687 2.684421 4.951623 8.645647 8.624761 8.257386 9.219277 9.765092 9.744857 10.667769 9.434577 5.899883 3.947166 2.715516 4.953371 4.019627 1.091358 7.278004 9.449622 6.384350 10.385077 10.351870 11.431063 11.002643 10.733471 10.376975 9.567389 8.627739 4.130664 4.516304 1.788049 0.000000 9.625880 10.304686 10.047540 8.440646 7.965556 2.019596 6.695368 10.618122 7.952411 10.771483 5.881914 3.746699 5.890345 10.131659 10.120968 9.611234 10.812498 11.431523 11.391427 11.942761 10.510805 7.266815 5.072646 3.248925 5.571242 4.353818 1.088566 7.957160 11.023735 7.513579 12.091350 12.023494 12.710501 12.178489 12.101257 11.445329 10.524370 9.677559 5.555285 4.497788 1.788326 1.788382 0.000000 4.069403 5.027527 3.259903 4.037028 5.678992 6.226736 2.096885 4.602640 3.454277 6.545543 4.633940 4.991316 2.709097 5.369381 5.399241 4.426506 6.735120 7.748695 7.626344 5.430987 4.314057 4.558312 3.975666 4.979915 2.737404 4.045201 7.327242 1.091617 7.106342 2.569523 8.770193 8.570449 6.317949 5.049706 5.885819 5.298619 3.603985 4.261369 5.621309 4.549551 7.328034 7.529103 8.196028 0.000000 5.329998 6.472407 4.284493 4.201904 7.083644 6.695247 2.022064 4.447933 4.856400 7.562691 5.913865 5.894239 3.732037 6.279321 5.926086 4.622419 7.121962 8.324954 8.477053 5.381855 3.609440 5.946683 5.058527 5.573456 3.244122 4.363810 7.961967 1.088238 7.235188 3.904816 9.262747 9.501469 6.032587 5.030060 6.113574 4.409904 2.837717 3.430660 6.882267 4.528889 8.180690 8.146221 8.714415 1.786190 0.000000 3.986817 5.292486 3.217495 2.491947 5.546288 6.139886 2.092687 3.280059 3.408489 5.983639 4.516736 4.883504 2.621070 4.698054 4.304038 3.054745 5.496895 6.670979 6.838987 4.434522 2.899049 4.447509 3.867607 4.890240 2.675642 3.980903 7.225464 1.088826 5.674886 2.480511 7.610026 7.868440 5.211298 4.367202 4.981869 3.940856 2.539554 2.601203 5.489116 4.505226 7.437096 7.204698 8.099606 1.792451 1.789904 0.000000 C15H18N6O6S 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 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7277,-.6668,1.5407;2.0858,-1.6652,2.5375;1.8344,.7604,1.8596;.7072,1.203,-1.3379;.1681,-3.0626,.5158;-5.8808,-.2019,-.9478;-2.5773,2.6362,.7536;2.5536,2.3914,-.7079;.1127,-.8427,1.1088;3.3079,-2.1384,-.0095;-1.7475,-1.8961,.1675;-3.813,-1.0645,-.3891;-2.1443,.3869,.4906;2.671,-.9825,.0083;2.6942,-.0281,-1.0105;1.8977,1.2566,-1.0039;3.4437,-.3582,-2.1425;4.1127,-1.5746,-2.1905;4.0237,-2.4351,-1.0983;3.8837,2.4344,-.1039;1.8387,3.6658,-.7194;-.4345,-2.0034,.5949;-2.6005,-.7983,.0928;-4.6417,-.019,-.4757;-2.9894,1.4205,.3843;-4.284,1.2751,-.0989;-6.2789,-1.5305,-1.3527;-1.21,2.7864,1.2103;3.4999,.3406,-2.9695;-.4416,.0233,.9955;4.6995,-1.853,-3.0572;4.5393,-3.3889,-1.0921;4.5281,3.1017,-.6819;3.8087,2.8119,.92;4.3373,1.4471,-.0749;2.5051,4.4408,-1.1038;1.5298,3.937,.2951;.9604,3.5972,-1.3568;-2.1351,-2.7673,-.1764;-4.9656,2.1087,-.183;-6.2319,-2.2213,-.5091;-5.6472,-1.8911,-2.1663;-7.307,-1.4219,-1.6937;-1.0572,2.2388,2.1422;-1.0905,3.8544,1.3813;-.5167,2.4408,.4452; 0.2719419 0.1142644 0.0981446 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= 732 RedAO= T EigKep= 1.23D-06 NBF= 732 NBsUse= 731 1.00D-06 EigRej= 7.79D-07 NBFU= 731 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= 746 746 746 746 746 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.94557575795 -1760.94557575792 0.000000000028 -1760.94557576 2 1.755106946470e+03 -1.021033214672e+04 3.655247820627e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414408131 LenY= 1413829771 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 4.3993 281.83 0.0358 0.000 107 108 0.70104 -1760.78390534 2 Singlet-A 4.4675 277.52 0.0020 0.000 106 108 0.69825 3 Singlet-A 4.6463 266.84 0.0175 0.000 102 108 -0.22883 103 108 0.26883 105 108 0.59394 4 Singlet-A 4.8006 258.27 0.0093 0.000 106 109 0.53911 107 109 0.44865 5 Singlet-A 4.8291 256.74 0.0060 0.000 106 109 -0.44711 107 109 0.54022 6 Singlet-A 4.9787 249.03 0.0170 0.000 101 108 -0.22097 102 108 -0.26585 102 109 -0.15228 103 108 0.40164 103 109 0.13959 105 108 -0.31410 105 109 0.22054 7 Singlet-A 5.0472 245.65 0.0233 0.000 101 108 0.10573 101 109 -0.10112 102 108 0.12133 102 109 -0.19097 103 108 -0.18478 103 109 0.22204 105 108 0.13912 105 109 0.54233 8 Singlet-A 5.0775 244.19 0.2887 0.000 107 110 0.66733 107 111 -0.13510 9 Singlet-A 5.2431 236.47 0.1420 0.000 104 108 -0.15049 104 110 -0.25734 107 110 0.16394 107 111 0.59360 10 Singlet-A 5.3574 231.43 0.0710 0.000 98 108 -0.17459 98 109 0.12284 101 108 0.21681 101 109 -0.13049 102 108 -0.18989 102 109 -0.24497 103 109 0.37472 104 108 -0.20210 105 109 -0.24360 105 112 0.11651 PT36488.300S Mon Sep 9 10:24:40 2024 -89.09420 -19.17580 -19.17498 -19.14461 -19.14385 -19.11880 -19.10748 -14.37281 -14.36913 -14.36193 -14.34558 -14.32921 -14.32421 -10.33970 -10.30787 -10.29483 -10.29379 -10.29194 -10.26517 -10.22972 -10.22788 -10.21982 -10.21782 -10.21410 -10.20370 -10.20193 -10.19770 -10.18168 -8.15545 -6.11865 -6.11781 -6.11613 -1.15042 -1.10194 -1.09608 -1.08674 -1.05775 -1.03816 -1.02274 -0.98461 -0.95680 -0.95232 -0.93172 -0.90544 -0.84093 -0.81026 -0.80630 -0.74533 -0.73671 -0.72521 -0.71701 -0.70405 -0.69306 -0.66879 -0.66316 -0.63551 -0.61550 -0.58738 -0.58259 -0.57213 -0.56200 -0.54166 -0.53386 -0.52988 -0.52086 -0.51403 -0.50104 -0.49914 -0.49250 -0.48673 -0.48550 -0.48066 -0.47706 -0.47370 -0.47117 -0.45950 -0.44037 -0.43872 -0.43704 -0.42938 -0.42855 -0.42086 -0.41055 -0.40802 -0.40531 -0.39501 -0.38878 -0.37909 -0.37403 -0.37285 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0.87491 0.88426 0.88893 0.89594 0.90291 0.90487 0.91096 0.91736 0.92358 0.93023 0.93882 0.94111 0.94929 0.95072 0.95648 0.95944 0.96752 0.97675 0.98515 0.99032 0.99688 1.00411 1.00552 1.01474 1.01741 1.02428 1.03126 1.03541 1.03688 1.04446 1.05141 1.06226 1.06457 1.06957 1.07604 1.08527 1.09139 1.09993 1.10664 1.11131 1.11741 1.12402 1.13652 1.15180 1.15414 1.15757 1.16149 1.16531 1.17765 1.18105 1.19039 1.20063 1.20714 1.21281 1.22216 1.22628 1.23378 1.24112 1.24292 1.24905 1.25427 1.26731 1.27596 1.27843 1.28497 1.28964 1.29874 1.30910 1.30972 1.32643 1.33418 1.34295 1.34473 1.34839 1.36806 1.37474 1.39019 1.39178 1.41076 1.42261 1.43167 1.43860 1.44773 1.45392 1.46274 1.46526 1.47644 1.48422 1.49107 1.50531 1.51669 1.52782 1.53374 1.54199 1.54482 1.55265 1.55405 1.56189 1.56806 1.57426 1.58450 1.58820 1.59030 1.59564 1.60357 1.61181 1.61711 1.62235 1.62804 1.64234 1.64751 1.65461 1.66449 1.66716 1.67396 1.68433 1.68984 1.69229 1.70063 1.70644 1.70716 1.71209 1.71959 1.72915 1.74235 1.74877 1.75675 1.76035 1.76285 1.77811 1.78754 1.79825 1.80403 1.81396 1.81983 1.82445 1.82837 1.83863 1.85012 1.85604 1.87743 1.88539 1.88863 1.90616 1.91248 1.91290 1.91880 1.93122 1.93647 1.94590 1.96037 1.96774 1.97998 1.99299 1.99466 2.00666 2.01029 2.02611 2.03009 2.05076 2.06699 2.07115 2.08278 2.08847 2.09626 2.10808 2.10839 2.12193 2.12702 2.13200 2.13855 2.15474 2.15730 2.17277 2.18510 2.19611 2.19846 2.20135 2.23222 2.23666 2.24897 2.25637 2.29222 2.30505 2.32306 2.33536 2.36233 2.37029 2.38511 2.40371 2.41079 2.42240 2.43318 2.44059 2.44771 2.46949 2.47866 2.48653 2.49437 2.49629 2.51377 2.51925 2.52236 2.53384 2.53626 2.54327 2.54596 2.55046 2.56437 2.56863 2.57027 2.57943 2.60227 2.61917 2.62364 2.64088 2.64544 2.65647 2.66784 2.67265 2.68531 2.69925 2.70431 2.71853 2.73393 2.73455 2.74141 2.74853 2.75372 2.75637 2.76352 2.76534 2.77423 2.78099 2.78797 2.79402 2.80135 2.81029 2.81520 2.83162 2.83221 2.84319 2.84722 2.85194 2.85998 2.86046 2.87786 2.87993 2.88390 2.89055 2.89941 2.91273 2.91999 2.92493 2.94230 2.94384 2.95961 2.96700 2.97648 2.98117 2.98970 3.00012 3.01204 3.02654 3.03690 3.04120 3.04730 3.05593 3.07303 3.07597 3.10470 3.11606 3.12745 3.14895 3.15519 3.17807 3.21022 3.22079 3.22210 3.23434 3.24105 3.27712 3.31082 3.34892 3.34973 3.36873 3.38263 3.39259 3.39846 3.42250 3.43815 3.47501 3.48445 3.50025 3.52128 3.54910 3.55350 3.57510 3.59533 3.60995 3.62329 3.64837 3.70290 3.70541 3.71781 3.75319 3.78029 3.78394 3.79219 3.79321 3.81229 3.82013 3.82610 3.85626 3.89665 3.90169 3.92871 3.94869 3.95663 3.96441 3.98122 4.01181 4.01516 4.02812 4.04628 4.05880 4.07411 4.08024 4.16653 4.18802 4.29431 4.38652 4.39849 4.43210 4.48677 4.60347 4.69524 4.74844 4.85392 4.96666 4.98441 4.99624 5.03324 5.05790 5.07981 5.09386 5.10949 5.13439 5.16012 5.20203 5.21494 5.24181 5.26630 5.27523 5.31957 5.33683 5.36392 5.39678 5.76771 5.82683 5.83399 5.84096 8.23512 17.39434 17.41857 17.59402 23.65378 23.72465 23.84345 23.87150 23.89869 23.91777 23.92306 23.93116 23.93993 23.94882 23.97776 24.00206 24.07343 24.10260 24.12900 35.54064 35.55288 35.60357 35.65586 35.69244 35.73440 49.89200 49.94059 49.94826 49.97908 50.03029 50.04675 189.35522 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 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 H H H H H H H H H H H H H H H H H H 0.645611 -0.078323 -0.305900 -0.294625 -0.352002 -0.217546 -0.214074 0.219257 -0.549914 0.133068 -0.455808 -0.193891 -0.255845 -2.131275 2.109184 -1.142911 -0.006651 -0.005930 -0.131984 -0.360177 -0.299053 0.337829 -0.014041 0.400723 0.525919 -0.721660 -0.254014 -0.216004 0.188514 0.496332 0.183705 0.182386 0.184361 0.184767 0.201309 0.172188 0.186173 0.184090 0.404612 0.171005 0.178835 0.178442 0.184056 0.188879 0.182409 0.177973 -0.00000 1.5439 6.0165 -7.5592 9.7838 -125.2406 -164.5220 -174.8903 24.7671 -23.9897 16.6018 29.6437 -9.6377 -20.0060 24.7671 -23.9897 16.6018 11.3418 108.0983 -47.9749 10.2892 -55.4301 -129.1196 -3.0853 7.8379 -39.1422 18.4245 -8618.2316 -3367.5547 -1586.6368 413.4100 -60.2615 209.4948 90.4424 -143.6799 74.8284 -1913.1653 -1757.3352 -850.3992 211.2884 -84.1566 31.7819 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES03 ALCAMI 2024-09-09T00:00:00.000 0 Electronic spectrum nicosulfuron CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.9455758 RMSD=6.214e-10 PG=C01 [X(C15H18N6O6S1)] 0 2.03333999 -1.0547469452 -0.7530506451 0 2.7824309323 -1.4478817256 -1.9375792106 0 1.7675196164 -2.0333603086 0.3059138521 0 0.1719546789 0.575120328 1.8358520434 0 1.1065478851 1.0594425432 -2.7263810445 0 -5.6399838759 1.1337141665 -1.5461482222 0 -3.0977818366 -1.84272745 1.0114090819 0 1.6662953139 -0.6143389626 3.0890480815 0 0.4948123816 -0.5400906325 -1.1934342372 0 3.7616205953 0.9648354613 -0.7439804943 0 -1.0898889112 0.8552822116 -2.1922407428 0 -3.3593200328 1.0010619646 -1.8820772122 0 -2.077695715 -0.5287493348 -0.5852321541 0 2.8290235903 0.40529092 0.0038778418 0 2.4521037555 0.8267612889 1.2804508987 0 1.3296258452 0.2192252951 2.0902695024 0 3.1175404575 1.9509569731 1.7759749634 0 4.0942038772 2.5652554645 1.0025080128 0 4.3909007058 2.0360056771 -0.2517218927 0 2.9933439995 -1.2049414368 3.2501078154 0 0.6220818754 -1.203667971 3.92423744 0 0.2417320234 0.4926199476 -2.076763757 0 -2.222832797 0.4117745991 -1.5154801732 0 -4.4557390823 0.5927026091 -1.2353407322 0 -3.1887742285 -0.9135615878 0.0560438387 0 -4.4378755841 -0.379443331 -0.2356984048 0 -5.689971543 2.1485686674 -2.5733618562 0 -1.7842951962 -2.3584779475 1.3421178289 0 2.8687619161 2.3289456497 2.7611002025 0 -0.2929625915 -0.8463543106 -0.5971500791 0 4.6233285988 3.4380726553 1.3647643615 0 5.153635317 2.4798567742 -0.8817949237 0 3.3435898912 -1.0476080148 4.273497175 0 2.94193995 -2.2797503322 3.0536002301 0 3.709483416 -0.7626324417 2.5625974494 0 0.9865652107 -1.2684552778 4.9516011023 0 0.3775695552 -2.2107338183 3.572125725 0 -0.2723766908 -0.585966524 3.8976518425 0 -1.2526398889 1.5932076059 -2.8678889053 0 -5.3337124078 -0.6913158964 0.280655773 0 -5.3433014048 1.7488566957 -3.5278724868 0 -5.0880791598 3.0137700283 -2.2901420091 0 -6.7404217177 2.4261072168 -2.6404633283 0 -1.3669031454 -2.9085631245 0.4966489782 0 -1.953889974 -3.0330660572 2.1790347651 0 -1.1221436848 -1.544860287 1.6338770808 Gaussian 16 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H18N6O6S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0333,-1.0547,-.7531;2.7824,-1.4479,-1.9376;1.7675,-2.0334,.3059;.172,.5751,1.8359;1.1065,1.0594,-2.7264;-5.64,1.1337,-1.5461;-3.0978,-1.8427,1.0114;1.6663,-.6143,3.089;.4948,-.5401,-1.1934;3.7616,.9648,-.744;-1.0899,.8553,-2.1922;-3.3593,1.0011,-1.8821;-2.0777,-.5287,-.5852;2.829,.4053,.0039;2.4521,.8268,1.2805;1.3296,.2192,2.0903;3.1175,1.951,1.776;4.0942,2.5653,1.0025;4.3909,2.036,-.2517;2.9933,-1.2049,3.2501;.6221,-1.2037,3.9242;.2417,.4926,-2.0768;-2.2228,.4118,-1.5155;-4.4557,.5927,-1.2353;-3.1888,-.9136,.056;-4.4379,-.3794,-.2357;-5.69,2.1486,-2.5734;-1.7843,-2.3585,1.3421;2.8688,2.3289,2.7611;-.293,-.8464,-.5971;4.6233,3.4381,1.3648;5.1536,2.4799,-.8818;3.3436,-1.0476,4.2735;2.9419,-2.2797,3.0536;3.7095,-.7626,2.5626;.9866,-1.2685,4.9516;.3776,-2.2107,3.5721;-.2724,-.586,3.8977;-1.2526,1.5932,-2.8679;-5.3337,-.6913,.2807;-5.3433,1.7489,-3.5279;-5.0881,3.0138,-2.2901;-6.7404,2.4261,-2.6405;-1.3669,-2.9086,.4966;-1.9539,-3.0331,2.179;-1.1221,-1.5449,1.6339; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point nicosulfuron CONF14 octanol 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 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 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 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 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 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 1430 A 1262 A 1262 1836 1430 107 107 3039.0834216847 46 46 46 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 -0.0579599098 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.455610 0.000000 1.466203 2.531026 0.000000 3.581011 5.014569 3.419168 0.000000 3.036902 3.117285 4.381452 4.682094 0.000000 8.018620 8.817875 8.266293 6.747487 6.849391 0.000000 5.482941 6.590094 4.919880 4.149322 6.330091 4.675799 0.000000 3.884637 5.216084 3.125653 2.284375 6.077341 8.827369 5.340595 0.000000 1.681034 2.571193 2.469349 3.244150 2.298402 6.368811 4.411908 4.440444 0.000000 2.658148 2.864384 3.750719 4.437693 3.314856 9.437275 7.616771 4.645028 3.624755 0.000000 3.933705 4.512680 4.769677 4.230398 2.269652 4.604164 4.644810 6.135825 2.335799 5.064248 0.000000 5.880632 6.612224 6.346614 5.145321 4.545353 2.309085 4.065440 7.251098 4.207579 7.211406 2.295162 0.000000 4.147945 5.127814 4.224178 3.484409 4.152864 4.046856 2.305727 5.246440 2.643452 6.029396 2.339612 2.380061 0.000000 1.826955 2.684339 2.676759 3.231870 3.293805 8.640444 6.418390 3.451066 2.788520 1.319894 4.514787 6.496720 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0.000000 2.340815 3.408318 2.543638 2.855913 3.181873 5.780303 3.383376 4.180978 1.034380 4.443153 2.464746 3.803490 1.812812 3.416818 3.722914 3.315189 5.008813 5.783184 5.510526 5.072454 4.626870 2.065916 2.480044 4.450492 2.969327 4.186760 6.480948 2.875996 5.599721 0.000000 5.601661 6.177939 6.262059 5.313487 5.896024 10.914168 9.360943 5.304643 6.278121 3.362476 7.208602 8.955651 8.027571 3.777474 3.397098 4.662168 2.155923 1.083057 2.152404 5.269625 6.641283 6.302237 8.020238 9.863374 9.037611 9.961944 11.114667 8.640495 2.501684 6.809944 0.000000 4.716592 4.707910 5.765896 5.985881 4.668939 10.897508 9.505516 6.123984 5.560740 2.062035 6.583168 8.698150 7.837845 3.239145 3.834880 5.344780 3.389566 2.163397 1.084325 5.942829 7.563153 5.431745 7.687054 9.799307 9.054868 10.029463 10.979752 8.745865 4.302802 6.388281 2.499286 0.000000 5.194515 6.249207 4.381486 4.316785 7.644757 10.923875 7.263932 2.098561 6.185503 5.422155 8.067372 9.328298 7.298411 4.539311 3.642298 3.229149 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6.444058 7.557974 10.624371 4.679122 4.613269 5.709991 6.945707 8.089674 2.462552 2.906650 3.657524 0.000000 4.773367 6.059880 3.554091 3.289059 7.134189 8.578637 4.332524 2.107761 5.051273 6.337572 6.691921 7.350395 5.112829 5.058222 4.333802 3.001168 5.296534 6.574677 6.983082 2.820920 1.094509 6.263907 6.286762 7.371015 5.173422 6.406377 9.673965 3.109409 5.241421 4.437793 7.403238 8.040513 3.262217 2.617179 3.770649 1.778122 0.000000 5.212017 6.642640 4.376838 2.407607 6.963233 7.836036 4.229983 2.100737 5.148771 6.342150 6.311285 6.741895 4.833084 5.075702 4.033402 2.545855 4.735930 6.113844 6.770391 3.386351 1.087344 6.092725 5.839672 6.725875 4.834320 5.871850 8.871417 3.458099 4.433420 4.502385 6.824686 7.853916 3.664640 3.730035 4.203426 1.778070 1.779962 0.000000 4.720367 5.137655 5.687388 5.019079 2.422952 4.605097 5.500832 6.991319 3.226197 5.481665 1.013668 2.400117 3.223963 5.130123 5.614382 5.756671 6.386856 6.671850 6.236181 7.955369 7.580902 2.017503 2.041095 3.731765 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3.603985 4.261369 5.621309 4.549551 7.328034 7.529103 8.196028 0.000000 5.329998 6.472407 4.284493 4.201904 7.083644 6.695247 2.022064 4.447933 4.856400 7.562691 5.913865 5.894239 3.732037 6.279321 5.926086 4.622419 7.121962 8.324954 8.477053 5.381855 3.609440 5.946683 5.058527 5.573456 3.244122 4.363810 7.961967 1.088238 7.235188 3.904816 9.262747 9.501469 6.032587 5.030060 6.113574 4.409904 2.837717 3.430660 6.882267 4.528889 8.180690 8.146221 8.714415 1.786190 0.000000 3.986817 5.292486 3.217495 2.491947 5.546288 6.139886 2.092687 3.280059 3.408489 5.983639 4.516736 4.883504 2.621070 4.698054 4.304038 3.054745 5.496895 6.670979 6.838987 4.434522 2.899049 4.447509 3.867607 4.890240 2.675642 3.980903 7.225464 1.088826 5.674886 2.480511 7.610026 7.868440 5.211298 4.367202 4.981869 3.940856 2.539554 2.601203 5.489116 4.505226 7.437096 7.204698 8.099606 1.792451 1.789904 0.000000 C15H18N6O6S 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 0 392.26209999999975 AuxInfo=1/0/N:14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;8;9;10;11;12;13;2;3;4;5;6;7;1;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0O0O0O0O0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7277,-.6668,1.5407;2.0858,-1.6652,2.5375;1.8344,.7604,1.8596;.7072,1.203,-1.3379;.1681,-3.0626,.5158;-5.8808,-.2019,-.9478;-2.5773,2.6362,.7536;2.5536,2.3914,-.7079;.1127,-.8427,1.1088;3.3079,-2.1384,-.0095;-1.7475,-1.8961,.1675;-3.813,-1.0645,-.3891;-2.1443,.3869,.4906;2.671,-.9825,.0083;2.6942,-.0281,-1.0105;1.8977,1.2566,-1.0039;3.4437,-.3582,-2.1425;4.1127,-1.5746,-2.1905;4.0237,-2.4351,-1.0983;3.8837,2.4344,-.1039;1.8387,3.6658,-.7194;-.4345,-2.0034,.5949;-2.6005,-.7983,.0928;-4.6417,-.019,-.4757;-2.9894,1.4205,.3843;-4.284,1.2751,-.0989;-6.2789,-1.5305,-1.3527;-1.21,2.7864,1.2103;3.4999,.3406,-2.9695;-.4416,.0233,.9955;4.6995,-1.853,-3.0572;4.5393,-3.3889,-1.0921;4.5281,3.1017,-.6819;3.8087,2.8119,.92;4.3373,1.4471,-.0749;2.5051,4.4408,-1.1038;1.5298,3.937,.2951;.9604,3.5972,-1.3568;-2.1351,-2.7673,-.1764;-4.9656,2.1087,-.183;-6.2319,-2.2213,-.5091;-5.6472,-1.8911,-2.1663;-7.307,-1.4219,-1.6937;-1.0572,2.2388,2.1422;-1.0905,3.8544,1.3813;-.5167,2.4408,.4452; 0.2719419 0.1142644 0.0981446 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= 1262 RedAO= T EigKep= 3.35D-06 NBF= 1262 NBsUse= 1258 1.00D-06 EigRej= 9.93D-07 NBFU= 1258 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= 1392 1392 1392 1392 1392 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1760.95110188297 -1761.08999613131 -0.138894248338 -1761.08635931717 0.003636814140 -1761.09271986349 -0.006360546324 -1761.09286552348 -0.000145659991 -1761.09288168023 -0.000016156750 -1761.09288405443 -0.000002374197 -1761.09288428271 -0.000000228278 -1761.09288431233 -0.000000029625 -1761.09288431407 -0.000000001744 -1761.09288431435 -0.000000000271 -1761.09288431439 -0.000000000040 -1761.09288431 12 1.754530577397e+03 -1.021087553693e+04 3.656220271360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411463519 LenY= 1409417189 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. PT34379.100S Mon Sep 9 11:36:46 2024 -89.07333 -19.17504 -19.17428 -19.14201 -19.14161 -19.11672 -19.10576 -14.37048 -14.36590 -14.36040 -14.34254 -14.32622 -14.32149 -10.33529 -10.30416 -10.29131 -10.29030 -10.28865 -10.26042 -10.22661 -10.22454 -10.21773 -10.21564 -10.21135 -10.20112 -10.20000 -10.19582 -10.17880 -8.12850 -6.09259 -6.09058 -6.09024 -1.13555 -1.09821 -1.09252 -1.08160 -1.05352 -1.02699 -1.01839 -0.97973 -0.95206 -0.94959 -0.92712 -0.90111 -0.83743 -0.80574 -0.80284 -0.74236 -0.73275 -0.72200 -0.71410 -0.70116 -0.68910 -0.66465 -0.65919 -0.63184 -0.61130 -0.58383 -0.57892 -0.56937 -0.55729 -0.53840 -0.53062 -0.52580 -0.51762 -0.50995 -0.49971 -0.49625 -0.48893 -0.48509 -0.48259 -0.47871 -0.47596 -0.47100 -0.46927 -0.45690 -0.43899 -0.43705 -0.43501 -0.42755 -0.42637 -0.41911 -0.40894 -0.40591 -0.40461 -0.39366 -0.38773 -0.37764 -0.37282 -0.37164 -0.36642 -0.36317 -0.35576 -0.34862 -0.33860 -0.33642 -0.32416 -0.31714 -0.30552 -0.30201 -0.29682 -0.29160 -0.28881 -0.28848 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15.00778 15.02944 15.08058 15.10268 15.11178 15.15203 17.87652 17.98929 18.28715 24.27119 24.29970 24.30832 24.38315 24.39519 24.62659 24.89227 25.16913 25.18417 25.19812 25.22990 25.23855 25.39286 25.59763 25.66241 35.96986 36.15061 36.15722 36.32130 36.33789 36.41464 50.09859 50.21057 50.26437 50.27848 50.47460 50.48296 190.22592 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 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 H H H H H H H H H H H H H H H H H H 0.702678 -0.492476 -0.521626 -0.726188 -0.801061 -0.683148 -0.743393 -0.415784 -0.630587 -1.080873 -1.001216 -1.104588 -1.050483 0.193829 0.543063 0.771894 0.050319 -0.241022 0.028168 -0.231405 -0.189534 1.284851 1.513089 0.875676 0.975715 -0.316196 -0.108300 -0.230583 0.166257 0.472789 0.163289 0.170514 0.166308 0.160587 0.196682 0.158757 0.176316 0.189349 0.272279 0.159946 0.176399 0.176072 0.159425 0.195488 0.162935 0.305785 -0.00000 1.3038 6.1104 -7.3139 9.6192 -124.5595 -163.5683 -173.7965 23.9715 -23.3479 16.1588 29.4153 -9.5936 -19.8217 23.9715 -23.3479 16.1588 3.3204 107.3707 -44.3559 10.0910 -51.0324 -126.2949 -2.9211 7.2909 -36.5307 17.7613 -8573.4261 -3361.8119 -1576.0995 391.8791 -48.9892 198.6582 85.7345 -135.5959 69.5866 -1912.9535 -1753.0175 -844.6938 202.8091 -81.5573 29.1622 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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) GINC-CIBELES03 ALCAMI 2024-09-09T00:00:00.000 0 Single Point nicosulfuron CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1761.0928843 RMSD=3.183e-09 Dipole=-0.5562145,1.3184878,3.5035102 Quadrupole=4.3243762,-3.0665045,-1.2578717,8.5390932,31.3695136,-8.0399372 PG=C01 [X(C15H18N6O6S1)] 0 2.03333999 -1.0547469452 -0.7530506451 0 2.7824309323 -1.4478817256 -1.9375792106 0 1.7675196164 -2.0333603086 0.3059138521 0 0.1719546789 0.575120328 1.8358520434 0 1.1065478851 1.0594425432 -2.7263810445 0 -5.6399838759 1.1337141665 -1.5461482222 0 -3.0977818366 -1.84272745 1.0114090819 0 1.6662953139 -0.6143389626 3.0890480815 0 0.4948123816 -0.5400906325 -1.1934342372 0 3.7616205953 0.9648354613 -0.7439804943 0 -1.0898889112 0.8552822116 -2.1922407428 0 -3.3593200328 1.0010619646 -1.8820772122 0 -2.077695715 -0.5287493348 -0.5852321541 0 2.8290235903 0.40529092 0.0038778418 0 2.4521037555 0.8267612889 1.2804508987 0 1.3296258452 0.2192252951 2.0902695024 0 3.1175404575 1.9509569731 1.7759749634 0 4.0942038772 2.5652554645 1.0025080128 0 4.3909007058 2.0360056771 -0.2517218927 0 2.9933439995 -1.2049414368 3.2501078154 0 0.6220818754 -1.203667971 3.92423744 0 0.2417320234 0.4926199476 -2.076763757 0 -2.222832797 0.4117745991 -1.5154801732 0 -4.4557390823 0.5927026091 -1.2353407322 0 -3.1887742285 -0.9135615878 0.0560438387 0 -4.4378755841 -0.379443331 -0.2356984048 0 -5.689971543 2.1485686674 -2.5733618562 0 -1.7842951962 -2.3584779475 1.3421178289 0 2.8687619161 2.3289456497 2.7611002025 0 -0.2929625915 -0.8463543106 -0.5971500791 0 4.6233285988 3.4380726553 1.3647643615 0 5.153635317 2.4798567742 -0.8817949237 0 3.3435898912 -1.0476080148 4.273497175 0 2.94193995 -2.2797503322 3.0536002301 0 3.709483416 -0.7626324417 2.5625974494 0 0.9865652107 -1.2684552778 4.9516011023 0 0.3775695552 -2.2107338183 3.572125725 0 -0.2723766908 -0.585966524 3.8976518425 0 -1.2526398889 1.5932076059 -2.8678889053 0 -5.3337124078 -0.6913158964 0.280655773 0 -5.3433014048 1.7488566957 -3.5278724868 0 -5.0880791598 3.0137700283 -2.2901420091 0 -6.7404217177 2.4261072168 -2.6404633283 0 -1.3669031454 -2.9085631245 0.4966489782 0 -1.953889974 -3.0330660572 2.1790347651 0 -1.1221436848 -1.544860287 1.6338770808