Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization pyriminobac-methyl_E CONF49 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 95 95 686 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H19N3O6)] C1[X(C17H19N3O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 342.19839999999976 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1453,-1.2957,1.0391;-1.5201,.9351,2.2507;.0339,1.3964,.7095;-4.2102,1.959,-.244;2.1895,-.0291,-3.2088;5.1521,.645,.3146;-3.1739,1.0838,-.1937;1.6429,-.701,-1.1004;3.1312,-.3422,.6941;-2.4131,-1.0645,.2457;-1.1227,-.6941,.639;-.1037,-1.635,.5888;-2.6467,-2.3739,-.1634;-3.5138,-.0824,.1839;-.3409,-2.9364,.1834;-1.6209,-3.3037,-.1895;-.8012,.6685,1.1645;-4.9131,-.4953,.5262;2.0029,-.7488,.1598;2.5088,-.1358,-1.9283;3.992,.205,-.15;3.739,.3484,-1.509;-1.3491,2.2231,2.8199;-3.7459,3.2176,-.6765;.9018,-.4713,-3.6085;5.3978,.5319,1.7061;-3.6385,-2.668,-.4812;.4732,-3.6484,.1721;-1.8194,-4.3171,-.5113;-5.5225,-.6112,-.3724;-5.3991,.2607,1.1414;-4.9247,-1.4361,1.071;4.4435,.8092,-2.1841;-2.0067,2.2588,3.6843;-1.6299,3.0092,2.1172;-.3199,2.3911,3.1378;-3.003,3.6343,.0085;-3.3079,3.1677,-1.6758;-4.616,3.8713,-.6995;.1096,.0573,-3.0773;.7701,-1.5411,-3.4429;.8361,-.2576,-4.6725;4.6622,1.082,2.2934;5.3927,-.5071,2.0369;6.3849,.9591,1.8651; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478476/Gau-530875.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478476/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyriminobac-methyl_E CONF49 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3704 1.3445 1.3295 1.4185 1.1977 1.3574 1.4095 1.324 1.419 1.3249 1.4175 1.272 1.3115 1.3246 1.313 1.324 1.399 1.3916 1.4764 1.3878 1.4954 1.3835 1.3847 1.0822 1.4986 1.3829 1.0816 1.0816 1.092 1.0891 1.0872 1.387 1.3897 1.079 1.0867 1.0912 1.0902 1.093 1.0922 1.0885 1.0905 1.0906 1.0872 1.0903 1.0904 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.8484 116.4049 109.6134 117.7838 118.001 113.4619 115.8937 115.2911 119.1135 121.556 119.244 119.1842 122.5674 118.2066 119.3039 119.0408 121.4947 120.8694 119.7239 119.3991 115.0281 124.7456 120.2151 119.1784 119.553 121.2664 120.1473 119.9227 119.9275 124.4439 110.7086 124.7593 111.2469 110.7576 111.2738 106.8321 108.3338 108.2312 117.9192 114.0725 127.998 118.765 118.5628 122.6721 118.8802 117.9064 123.213 114.9009 122.6185 122.4786 106.0312 111.3931 111.7633 109.4411 109.5276 108.6372 111.8397 111.84 106.2275 108.5572 109.1168 109.1891 111.7788 111.8702 105.6171 108.2902 109.728 109.5194 111.8141 111.9027 105.6367 108.313 109.6016 109.5304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 33 -89.0735 95.4626 -6.9083 174.1654 5.7232 -177.5546 179.9455 60.966 -60.7672 -179.6943 -61.2057 60.7993 179.8407 3.0315 -177.0491 58.4554 -63.1814 177.7381 -1.3898 178.3683 -60.0889 61.6262 -179.2502 179.7588 0.9794 178.9981 -2.2459 -178.4397 1.6443 -179.7665 1.4374 179.7364 -0.0082 1.1275 -176.4775 -175.4625 6.9325 -0.2647 -179.2541 176.4052 -2.5843 35.6821 -145.4784 -140.9035 37.9359 -176.6096 -1.2606 1.1002 176.4491 58.9674 -124.3228 -118.6599 58.0499 175.857 -3.6065 0.4962 -178.9674 -0.5054 -179.9303 178.4873 -0.9376 74.5259 -44.1348 -164.5729 -104.1943 137.145 16.7069 0.3938 179.8187 179.8479 -0.7272 179.6164 0.1203 -0.4675 -179.9635 179.8554 -0.6477 -0.3977 179.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 712 A 686 A 1088 712 2452.8287075723 45 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= 686 RedAO= T EigKep= 1.08D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.03D-07 NBFU= 684 Berny optimization. local minimum Step number 20 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00370 0.00477 0.01108 0.01417 0.01457 0.01534 0.01558 0.01721 0.01833 0.01942 0.01978 0.02241 0.02247 0.02268 0.02297 0.02301 0.02311 0.02312 0.02335 0.02421 0.02456 0.02505 0.02598 0.02639 0.02681 0.02810 0.03101 0.04123 0.04456 0.05946 0.06798 0.07054 0.07646 0.10219 0.10246 0.10262 0.10302 0.10710 0.10760 0.10764 0.10767 0.14199 0.15611 0.15766 0.15981 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16003 0.16007 0.16014 0.16018 0.16033 0.16045 0.16142 0.16191 0.22047 0.22440 0.22890 0.23562 0.23961 0.24573 0.24822 0.24932 0.24992 0.24998 0.24999 0.25002 0.25016 0.25041 0.25112 0.25216 0.26177 0.26457 0.28145 0.29842 0.31990 0.33198 0.33936 0.34472 0.34502 0.34583 0.34683 0.34749 0.34762 0.34770 0.34780 0.34848 0.34951 0.35004 0.35061 0.35134 0.35189 0.35306 0.35474 0.35761 0.35804 0.35818 0.36123 0.38014 0.42637 0.42791 0.43308 0.43747 0.44570 0.45172 0.45462 0.46689 0.48189 0.48260 0.48472 0.49451 0.51474 0.53490 0.56884 0.57170 0.59348 0.60732 0.60856 0.60899 0.63640 0.66983 0.83825 1.04989 -3.21353798e-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 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 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 2.62447 2.57635 2.54902 2.71923 2.27722 2.63867 2.69794 2.53437 2.71931 2.53630 2.71645 2.42207 2.49823 2.52401 2.50061 2.52304 2.66004 2.64421 2.80660 2.63929 2.83499 2.62291 2.62890 2.04777 2.84252 2.62826 2.04578 2.04799 2.06549 2.06678 2.05738 2.62897 2.63498 2.03877 2.05576 2.06362 2.06160 2.06740 2.06695 2.06037 2.06266 2.06291 2.05690 2.06263 2.06273 2.05700 2.05627 2.01411 1.90404 2.04995 2.05635 1.95403 2.01451 2.00414 2.08164 2.11713 2.08363 2.07611 2.13115 2.07561 2.09209 2.06568 2.12121 2.10808 2.08538 2.08950 2.01293 2.15628 2.11394 2.08252 2.07370 2.12695 2.09618 2.09433 2.09265 2.16101 1.93391 2.18744 1.93142 1.90120 1.94909 1.86123 1.91826 1.90020 2.05586 1.98659 2.24066 2.07377 2.06531 2.14411 2.07730 2.05247 2.15340 2.00868 2.13851 2.13593 1.84192 1.91984 1.93046 1.93069 1.93440 1.90604 1.93399 1.93491 1.84198 1.91003 1.92192 1.92026 1.93251 1.93478 1.83146 1.90316 1.93279 1.92871 1.93379 1.93513 1.83174 1.90244 1.93068 1.92967 -1.51711 1.72141 -0.11578 3.03781 0.10880 -3.07439 -3.12537 1.07476 -1.03226 -3.11589 -1.03514 1.08932 -3.11525 0.07025 -3.07054 1.00893 -1.10573 3.09502 -0.01895 3.11671 -1.04593 1.06892 -3.13035 -3.11031 0.02285 3.10681 -0.04879 -3.10606 0.03469 -3.12521 0.02992 3.13902 0.00372 0.03680 -3.07758 -3.06191 0.10689 -0.01535 -3.13386 3.08419 -0.03432 0.76654 -2.36684 -2.33212 0.81768 -3.08056 -0.03905 0.03470 3.07621 0.95905 -2.22490 -2.15533 0.94389 3.06170 -0.07526 0.01872 -3.11824 -0.00518 -3.13820 3.11328 -0.01974 0.99100 -1.04981 3.13400 -2.15950 2.08288 -0.01650 0.00375 3.13678 3.14056 -0.00959 3.13360 0.00340 -0.00715 -3.13735 3.13449 -0.01848 -0.01331 3.11690 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00000 -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 -0.00000 -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 -0.00001 0.00002 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00001 0.00011 -0.00009 -0.00007 -0.00005 -0.00006 -0.00005 0.00009 -0.00001 -0.00000 -0.00000 -0.00004 -0.00000 -0.00003 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00014 -0.00002 0.00008 -0.00004 0.00003 -0.00000 -0.00007 0.00005 -0.00004 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00008 0.00003 -0.00008 -0.00000 0.00000 -0.00002 -0.00002 -0.00009 -0.00007 -0.00007 -0.00005 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00019 -0.00021 -0.00019 -0.00007 -0.00009 -0.00007 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00003 0.00002 0.00001 0.00002 -0.00003 -0.00001 2.62447 2.57635 2.54902 2.71922 2.27722 2.63865 2.69793 2.53438 2.71931 2.53631 2.71645 2.42208 2.49823 2.52401 2.50061 2.52304 2.66003 2.64422 2.80659 2.63930 2.83498 2.62291 2.62890 2.04777 2.84253 2.62826 2.04578 2.04799 2.06549 2.06678 2.05738 2.62897 2.63498 2.03877 2.05576 2.06362 2.06160 2.06740 2.06695 2.06037 2.06266 2.06291 2.05690 2.06263 2.06273 2.05701 2.05627 2.01411 1.90403 2.04997 2.05637 1.95403 2.01451 2.00415 2.08164 2.11713 2.08362 2.07611 2.13116 2.07560 2.09209 2.06568 2.12121 2.10808 2.08538 2.08950 2.01292 2.15629 2.11394 2.08252 2.07370 2.12696 2.09617 2.09433 2.09265 2.16100 1.93392 2.18744 1.93142 1.90120 1.94909 1.86125 1.91825 1.90019 2.05586 1.98660 2.24066 2.07378 2.06530 2.14411 2.07731 2.05246 2.15340 2.00869 2.13851 2.13593 1.84192 1.91986 1.93046 1.93069 1.93440 1.90603 1.93399 1.93492 1.84197 1.91003 1.92192 1.92026 1.93252 1.93478 1.83147 1.90315 1.93278 1.92870 1.93380 1.93514 1.83175 1.90243 1.93067 1.92966 -1.51707 1.72144 -0.11577 3.03793 0.10871 -3.07446 -3.12542 1.07470 -1.03232 -3.11580 -1.03514 1.08932 -3.11525 0.07021 -3.07054 1.00890 -1.10576 3.09500 -0.01893 3.11670 -1.04594 1.06891 -3.13036 -3.11045 0.02283 3.10689 -0.04883 -3.10603 0.03468 -3.12528 0.02997 3.13897 0.00371 0.03681 -3.07755 -3.06190 0.10692 -0.01536 -3.13388 3.08418 -0.03433 0.76658 -2.36692 -2.33209 0.81761 -3.08056 -0.03905 0.03468 3.07619 0.95896 -2.22497 -2.15540 0.94385 3.06169 -0.07526 0.01871 -3.11824 -0.00518 -3.13820 3.11328 -0.01974 0.99081 -1.05002 3.13380 -2.15957 2.08279 -0.01657 0.00376 3.13679 3.14057 -0.00959 3.13360 0.00339 -0.00712 -3.13732 3.13450 -0.01846 -0.01334 3.11689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000857 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.022080e-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 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3888 1.3633 1.3489 1.439 1.2051 1.3963 1.4277 1.3411 1.439 1.3421 1.4375 1.2817 1.322 1.3357 1.3233 1.3351 1.4076 1.3993 1.4852 1.3967 1.5002 1.388 1.3912 1.0836 1.5042 1.3908 1.0826 1.0838 1.093 1.0937 1.0887 1.3912 1.3944 1.0789 1.0879 1.092 1.0909 1.094 1.0938 1.0903 1.0915 1.0916 1.0885 1.0915 1.0916 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.8153 115.3999 109.0936 117.4535 117.8201 111.9579 115.4231 114.829 119.2693 121.3027 119.383 118.9526 122.1057 118.9238 119.868 118.3546 121.5363 120.7838 119.4834 119.7197 115.3326 123.5457 121.12 119.3194 118.8145 121.8655 120.102 119.9962 119.9 123.8166 110.805 125.3312 110.6621 108.9309 111.6749 106.6405 109.9081 108.8734 117.7921 113.8234 128.3802 118.8182 118.3333 122.8485 119.0203 117.5979 123.3809 115.0891 122.5275 122.38 105.5342 109.9988 110.6074 110.6202 110.833 109.2081 110.8095 110.8623 105.5376 109.4364 110.118 110.0229 110.7246 110.8546 104.935 109.0429 110.7405 110.507 110.7982 110.8748 104.9512 109.0015 110.6197 110.5617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 -86.9239 98.6294 -6.6337 174.0538 6.2338 -176.1496 -179.0705 61.5794 -59.1443 -178.5276 -59.3089 62.4132 -178.4906 4.0249 -175.9288 57.8072 -63.3538 177.3318 -1.0857 178.5746 -59.9273 61.2446 -179.3559 -178.2077 1.3091 178.0071 -2.7953 -177.9641 1.9874 -179.0615 1.7144 179.8524 0.213 2.1082 -176.3326 -175.4347 6.1245 -0.8794 -179.557 176.7113 -1.9664 43.9195 -135.61 -133.6206 46.8499 -176.5029 -2.2374 1.9882 176.2537 54.9497 -127.4775 -123.4916 54.0812 175.4224 -4.3123 1.0728 -178.6618 -0.2969 -179.8057 178.3777 -1.1312 56.7799 -60.1497 179.5649 -123.7304 119.3401 -0.9454 0.2147 179.724 179.9409 -0.5497 179.542 0.1951 -0.4097 -179.7567 179.5932 -1.0588 -0.7626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0459931424 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 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1.793814 1.779489 0.000000 6.655650 3.982783 3.996092 2.084454 6.818801 8.785310 2.564455 6.353973 7.456388 4.767680 4.837953 6.111421 6.015261 3.767390 7.125404 7.080267 4.018287 4.562584 6.705043 6.782269 7.826474 7.547966 3.759680 1.094021 6.317536 9.335671 6.314104 8.101445 8.042643 4.685945 4.372430 5.587106 8.103404 4.259402 2.792316 4.506616 0.000000 7.147952 5.079489 4.883112 2.084919 6.564657 9.439163 2.589896 6.473618 8.060135 4.799744 5.193500 6.386998 5.772872 3.771437 7.146632 6.875825 4.836895 4.529406 7.125106 6.841091 8.352138 7.822227 5.246568 1.093785 5.757709 10.175461 5.871833 8.125836 7.704070 4.300252 4.680788 5.554346 8.323072 5.778698 4.402042 6.015392 1.785952 0.000000 8.088847 5.241789 5.645551 2.015188 8.164503 10.522308 3.217595 7.806795 9.105333 5.538914 6.001716 7.337319 6.595670 4.227553 8.161904 7.833628 5.451372 4.518501 8.247148 8.279281 9.512378 9.162689 5.117404 1.090302 7.440203 11.089427 6.602997 9.197729 8.682092 4.264672 4.279191 5.607092 9.706676 5.338719 4.244151 6.010135 1.790583 1.789351 0.000000 4.483566 5.517198 3.907848 5.401329 2.091355 6.126332 4.316526 2.623521 4.868825 4.317906 3.962671 4.076682 4.772520 4.831737 4.564808 4.890448 4.275228 6.257912 3.850762 2.671131 4.873603 3.966649 6.266153 5.333461 1.091511 7.186181 5.401404 5.081025 5.598111 6.482032 6.911460 6.717769 4.485618 7.239293 5.946709 6.467529 5.245158 4.723632 6.374663 0.000000 4.543801 6.558558 5.057546 6.770095 2.093051 6.211897 5.573071 2.644803 4.946069 4.885515 4.561832 4.164127 4.873089 5.752262 4.165107 4.534877 5.275477 7.082249 3.912754 2.711194 4.952293 4.033507 7.507376 6.918423 1.091646 7.283929 5.497045 4.361504 4.971796 7.327048 7.878620 7.303907 4.555394 8.451732 7.372864 7.644552 6.909100 6.313584 7.957969 1.777816 0.000000 5.862700 7.306265 5.595012 6.927941 2.015641 6.696477 5.958624 3.714398 5.879675 5.947651 5.666713 5.568005 6.159629 6.470086 5.803224 6.095975 6.046597 7.823143 5.029926 3.238569 5.564954 4.359870 8.017823 6.723346 1.088463 7.941124 6.675096 6.097718 6.585890 7.914792 8.548983 8.250743 4.529430 9.008502 7.649533 8.161658 6.706682 5.932698 7.689015 1.793773 1.791357 0.000000 4.462052 6.350576 4.963546 9.471584 6.170568 2.090924 8.406763 4.915495 2.645424 7.750404 6.342876 5.798767 8.523910 8.613830 6.802153 8.114550 5.688136 9.867289 3.896091 4.917215 2.691804 3.995426 6.339461 9.503112 7.218172 1.091496 9.597829 6.686593 8.943964 10.742261 9.927817 10.049329 4.499614 7.127235 6.765817 5.418477 8.673543 9.659018 10.432548 7.137420 7.451850 8.101892 0.000000 4.475706 7.258393 5.893672 10.353463 6.196787 2.091904 9.151467 4.922625 2.649278 8.106068 6.739267 5.853996 8.614305 9.195175 6.547200 7.931567 6.463885 10.445414 3.907140 4.935910 2.701977 4.016366 7.542474 10.516403 7.263815 1.091552 9.695405 6.153681 8.597666 11.319171 10.651756 10.483094 4.529964 8.328580 8.036154 6.730931 9.799851 10.578546 11.512046 7.400033 7.283534 8.157013 1.777270 0.000000 5.816831 8.083232 6.525013 11.037450 6.698216 2.014603 9.944905 5.879474 3.724564 9.257947 7.862637 7.173822 9.926481 10.186864 8.022543 9.380062 7.319713 11.493797 5.041819 5.564841 3.241785 4.355046 8.084870 10.985748 7.936901 1.088520 11.004455 7.735370 10.117359 12.332203 11.618948 11.665562 4.510368 8.897958 8.438058 7.164944 10.159208 11.035391 11.932748 8.069505 8.170381 8.709552 1.792501 1.791919 0.000000 C17H19N3O6 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 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2113,-.4071,-1.6355;1.7854,1.8864,-1.22;.0437,1.5569,.1725;4.3432,1.0061,1.4559;-2.4072,-1.446,2.6852;-5.1435,1.231,-.0142;3.2147,.3622,.9444;-1.7918,-.9854,.5129;-3.1621,.4007,-.8552;2.3233,-.98,-.7531;1.0835,-.3301,-.9008;.0007,-1.048,-1.4135;2.451,-2.3115,-1.1639;3.4816,-.298,-.1213;.1326,-2.3682,-1.8211;1.3656,-2.9995,-1.6965;.8965,1.1182,-.5573;4.8579,-.3864,-.7216;-2.0903,-.3308,-.5961;-2.6643,-.8446,1.5144;-4.0274,.5052,.1562;-3.8326,-.0983,1.398;1.7509,3.2883,-.8974;3.9857,1.6919,2.656;-1.1521,-2.138,2.814;-5.3341,1.8809,-1.2821;3.4019,-2.8174,-1.0451;-.7306,-2.8761,-2.2323;1.478,-4.0316,-2.0076;5.5717,-.7803,.0064;5.1977,.6205,-.9801;4.8663,-1.0022,-1.6194;-4.532,.0152,2.2116;2.5089,3.7506,-1.526;1.9859,3.4344,.159;.7653,3.7064,-1.107;3.1997,2.4282,2.4636;3.6452,.9875,3.4205;4.8954,2.1926,2.9884;-.3166,-1.4602,2.6298;-1.0948,-2.9728,2.1129;-1.1355,-2.5003,3.8403;-4.5216,2.581,-1.4847;-5.3828,1.1494,-2.0907;-6.2809,2.4096,-1.1872; 0.3164195 0.1286995 0.1244695 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= 705 705 705 705 705 MxSgAt= 45 MxSgA2= 45. 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= 686 RedAO= T EigKep= 1.20D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.98D-07 NBFU= 684 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= 705 704 705 705 705 MxSgAt= 45 MxSgA2= 45. 1 1.22528443e+00 -2.02575357e-01 -1.35792937e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002530860 -0.003214768 0.013345994 -0.008868126 -0.004195733 0.008785829 0.010032162 0.009969253 -0.004715608 -0.017968809 0.005871594 0.001862145 0.004176209 0.003979780 -0.012309460 0.011645947 0.005773115 -0.003461137 0.015973792 -0.001500348 -0.003383748 -0.010396844 -0.004171215 -0.004501832 0.002477912 -0.000945827 0.011645845 -0.002536640 0.001476679 -0.001216010 0.000449015 0.001512161 0.002377619 -0.006292497 -0.002912305 -0.003152808 -0.005000821 -0.003220257 -0.001471855 -0.001376750 -0.010392985 0.003524831 0.003613232 -0.004245213 0.000514197 -0.001237681 -0.004639644 -0.001832178 -0.000291313 -0.008927370 -0.006226416 -0.004297179 -0.000987539 0.001854911 0.003475298 0.000635342 -0.001242383 0.007046502 0.002105768 0.005482814 -0.004333191 -0.000507954 -0.007251556 0.003240750 0.002122016 -0.003543601 0.000201175 0.011017243 0.006959708 0.002062156 0.013116465 -0.003753354 -0.010887605 -0.003092364 -0.005795411 0.004730800 0.000053161 0.012130313 -0.000770783 -0.000106533 -0.000302869 0.001433330 0.000433144 0.000327429 -0.000224448 -0.001527176 -0.000453431 -0.000668257 0.000654287 -0.001970269 0.000290999 0.002758374 0.000012760 0.000609977 -0.001496467 0.000561126 -0.000101336 0.000067691 0.000065008 -0.001246804 -0.000816316 0.001007021 -0.000028436 -0.000646209 -0.002508929 0.001840436 -0.001306547 -0.001141483 0.000977038 -0.001168650 0.001797493 0.000404899 -0.002050533 -0.001322056 -0.001886973 0.000049833 0.000314760 0.000271606 0.001252244 0.001738990 0.001245084 -0.001349234 0.001134393 0.000879751 0.000673216 -0.001387169 -0.001913513 0.000814378 -0.000630039 -0.000738999 -0.001735902 -0.001035552 0.001458076 0.000821345 -0.000834033 0.017968809 0.004926547 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1275.18970228823 -1275.18970314918 -0.000000860956 -1275.18970312652 0.000000022666 -1275.18970316758 -0.000000041066 -1275.18970316782 -0.000000000232 -1275.18970316816 -0.000000000342 -1275.18970316827 -0.000000000111 -1275.18970316804 0.000000000225 -1275.18970316799 0.000000000049 -1275.18970317 9 1.270278297431e+03 -7.851606997551e+03 2.870929277864e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414550230 LenY= 1414042574 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) PT183464.500S Sat Sep 7 02:56:36 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 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.068773 0.114844 -0.106025 0.231168 -0.166056 -0.163437 -0.366556 0.076145 -0.157669 0.670336 1.164013 -0.679927 -0.548380 -0.013589 0.370689 -0.173580 -1.155035 -0.829048 -0.566580 0.361350 0.254650 -0.472876 -0.152799 -0.222252 -0.190103 -0.220363 0.129671 0.128591 0.129726 0.179908 0.177976 0.160513 0.129734 0.149362 0.148205 0.165281 0.137806 0.149170 0.150750 0.166608 0.149786 0.152011 0.157900 0.155611 0.153698 -0.00000 -19.17246 -19.17236 -19.16988 -19.16276 -19.16274 -19.11297 -14.36333 -14.30653 -14.30587 -10.30792 -10.30191 -10.27662 -10.27652 -10.25307 -10.22680 -10.22581 -10.22033 -10.21947 -10.21887 -10.21024 -10.20599 -10.19532 -10.19233 -10.19029 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0.59062 0.59393 0.59756 0.60390 0.61597 0.61986 0.62288 0.62672 0.63097 0.63751 0.63991 0.64380 0.65139 0.65464 0.65814 0.66475 0.66668 0.67567 0.68208 0.68878 0.69369 0.69939 0.70075 0.70523 0.71090 0.71423 0.71576 0.72007 0.72289 0.72760 0.73034 0.73864 0.74573 0.74896 0.75782 0.75908 0.76102 0.76712 0.77764 0.78137 0.78438 0.79633 0.80721 0.81436 0.81749 0.83092 0.83479 0.83607 0.84153 0.85294 0.85443 0.87629 0.88494 0.90360 0.91245 0.91517 0.92406 0.92612 0.94732 0.95108 0.95715 0.96431 0.96858 0.97768 0.98197 0.98903 0.99596 1.00772 1.01772 1.01902 1.02372 1.02628 1.02800 1.03870 1.04117 1.04737 1.05325 1.05891 1.06452 1.07797 1.08305 1.08688 1.09570 1.10466 1.10744 1.11804 1.12224 1.12683 1.13657 1.14959 1.15212 1.15717 1.17062 1.17852 1.19204 1.20418 1.20642 1.22191 1.23016 1.23974 1.24636 1.25842 1.26714 1.28233 1.28739 1.29533 1.29746 1.31095 1.32619 1.33322 1.34389 1.35186 1.35476 1.36425 1.37034 1.37464 1.38268 1.39051 1.39795 1.41762 1.42789 1.43977 1.44158 1.44803 1.45253 1.45814 1.46308 1.47106 1.47694 1.48010 1.49014 1.50508 1.51652 1.52104 1.52441 1.53838 1.54487 1.54793 1.55154 1.55542 1.55618 1.56490 1.56676 1.57516 1.58314 1.58647 1.59741 1.60422 1.60846 1.62216 1.62939 1.63341 1.63962 1.64454 1.65392 1.66372 1.66797 1.67406 1.68051 1.68348 1.69031 1.70118 1.70321 1.70779 1.71173 1.71975 1.72568 1.73098 1.74235 1.74757 1.75169 1.76810 1.77355 1.78794 1.79481 1.79766 1.80357 1.80981 1.81105 1.83355 1.84391 1.84867 1.87012 1.87383 1.88017 1.89935 1.90766 1.92426 1.93780 1.94248 1.95129 1.95360 1.96122 1.97447 1.98346 1.98716 1.99332 2.00294 2.00690 2.01512 2.02267 2.03305 2.03879 2.05558 2.06978 2.08170 2.09973 2.10651 2.11313 2.11479 2.11795 2.12489 2.13067 2.13560 2.14350 2.14827 2.16996 2.17882 2.20475 2.20958 2.21378 2.22473 2.24837 2.28444 2.30318 2.31208 2.32783 2.35032 2.36247 2.37171 2.37570 2.39526 2.41278 2.42364 2.42903 2.44142 2.44328 2.44725 2.45144 2.46381 2.47249 2.47580 2.49923 2.50397 2.51581 2.52504 2.53360 2.53522 2.53990 2.54268 2.54542 2.55384 2.55944 2.57115 2.58595 2.59369 2.61409 2.62106 2.63882 2.64290 2.66760 2.67144 2.67371 2.68778 2.69748 2.71184 2.72415 2.73618 2.74537 2.75268 2.76261 2.76646 2.76870 2.77498 2.77964 2.78657 2.79450 2.81178 2.81329 2.81946 2.83126 2.84138 2.84495 2.85402 2.86447 2.86869 2.87362 2.88365 2.89935 2.90303 2.91640 2.93160 2.95769 2.97280 2.99965 3.00826 3.01152 3.02054 3.03633 3.04786 3.05644 3.06427 3.07604 3.08719 3.10216 3.10820 3.12437 3.13392 3.14321 3.14815 3.15231 3.17962 3.19177 3.22387 3.22987 3.23900 3.24556 3.24780 3.25655 3.27115 3.31271 3.33002 3.35956 3.37202 3.38051 3.39237 3.40081 3.41251 3.44407 3.47334 3.49102 3.52730 3.56289 3.57451 3.58321 3.62945 3.67630 3.70019 3.71894 3.77521 3.77872 3.78195 3.78788 3.78823 3.80284 3.80593 3.81711 3.83563 3.85368 3.89469 3.90210 3.96565 3.99201 3.99435 4.00248 4.00535 4.02327 4.04678 4.06361 4.08514 4.08699 4.12935 4.14440 4.14793 4.20231 4.24812 4.29262 4.30389 4.31454 4.45609 4.47732 4.63255 4.70812 4.84850 4.92890 5.01837 5.02366 5.03175 5.12348 5.15494 5.20168 5.27345 5.31500 5.37417 5.40094 5.42230 5.47568 5.49532 5.63250 5.73620 5.75190 5.84006 5.91976 5.98721 23.58894 23.74881 23.86357 23.89769 23.90800 23.91790 23.92093 23.92637 23.93351 23.94047 23.95533 23.96304 23.98698 24.06917 24.07649 24.11336 24.17503 35.57429 35.66239 35.73385 49.91811 49.92723 49.94528 49.98769 50.01574 50.03807 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 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.050593 0.084520 -0.102938 0.155876 -0.177726 -0.173927 -0.304321 0.077092 -0.150583 0.560178 1.142310 -0.686523 -0.421894 -0.091803 0.396374 -0.217650 -1.084455 -0.758420 -0.521852 0.284714 0.200010 -0.381602 -0.143334 -0.226320 -0.193641 -0.216941 0.128603 0.131932 0.133794 0.179455 0.179348 0.155035 0.132208 0.150625 0.151615 0.166253 0.142308 0.148536 0.151243 0.170992 0.152496 0.153766 0.160315 0.157911 0.155829 -0.00000 1.21399425e+00 -2.14731492e-01 -1.45697051e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0857 -0.5458 -0.3703 3.1554 -140.9720 -132.8480 -148.1424 -1.6495 5.7990 0.7201 -0.3179 7.8062 -7.4882 -1.6495 5.7990 0.7201 7.7955 31.0775 43.9171 20.3684 34.6934 -27.2882 15.0527 6.8714 -14.8450 20.5965 -8016.2630 -2242.4112 -2041.8573 -148.1821 208.9492 44.7213 -14.1628 116.3085 -23.4397 -1646.8642 -1643.1513 -678.8065 -2.9619 42.1266 37.8330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1275.1897032 5.864E-9 2.634E-6 0.2234582,2.7830428,-3.0065011,-0.8937309,4.4020282,4.9144522 C01 [X(C17H19N3O6)] -1.2261937 -0.1739895 0.0854165 0.000000161 -0.000001659 -0.000003278 -0.000002531 0.000002057 0.000001227 -0.000000371 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1831,-1.3849,1.0446;-1.5808,.9391,2.2161;.0928,1.3412,.7607;-4.2639,1.9223,-.2963;2.1876,.1436,-3.1783;5.2254,.6054,.357;-3.1946,1.0247,-.3214;1.6624,-.6744,-1.0891;3.1886,-.4152,.7205;-2.407,-1.104,.2496;-1.1066,-.7427,.6495;-.09,-1.6984,.5867;-2.6571,-2.4192,-.1571;-3.5045,-.1046,.1996;-.3432,-3.0023,.1842;-1.6345,-3.362,-.1868;-.7847,.6257,1.1733;-4.8711,-.4229,.7416;2.0452,-.7914,.1708;2.5251,-.0494,-1.8947;4.0403,.1863,-.1133;3.7632,.4137,-1.4608;-1.4148,2.2682,2.7418;-3.8639,3.1428,-.9198;.8682,-.2618,-3.5854;5.5034,.4016,1.7525;-3.6553,-2.6993,-.4725;.4735,-3.7128,.1726;-1.8419,-4.3763,-.507;-5.634,-.2805,-.028;-5.1051,.2779,1.548;-4.9226,-1.4382,1.1314;4.4545,.9214,-2.1153;-2.1115,2.3415,3.5741;-1.6546,3.0063,1.9735;-.389,2.4222,3.0797;-3.0058,3.5809,-.4016;-3.6092,2.978,-1.9707;-4.7262,3.8057,-.8442;.1072,.2466,-2.9907;.7426,-1.3408,-3.4776;.7964,.0277,-4.6322;4.7678,.9161,2.3734;5.4956,-.6616,1.9995;6.4956,.8223,1.9056; Gaussian 16 GINC-HAMILTON38 ALCAMI Optimization pyriminobac-methyl_E CONF49 gas EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] 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 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1831,-1.3849,1.0446;-1.5808,.9391,2.2161;.0928,1.3412,.7607;-4.2639,1.9223,-.2963;2.1876,.1436,-3.1783;5.2254,.6054,.357;-3.1946,1.0247,-.3214;1.6624,-.6744,-1.0891;3.1886,-.4152,.7205;-2.407,-1.104,.2496;-1.1066,-.7427,.6495;-.09,-1.6984,.5867;-2.6571,-2.4192,-.1571;-3.5045,-.1046,.1996;-.3432,-3.0023,.1842;-1.6345,-3.362,-.1868;-.7847,.6257,1.1733;-4.8711,-.4229,.7416;2.0452,-.7914,.1708;2.5251,-.0494,-1.8947;4.0403,.1863,-.1133;3.7632,.4137,-1.4608;-1.4148,2.2682,2.7418;-3.8639,3.1428,-.9198;.8682,-.2618,-3.5854;5.5034,.4016,1.7525;-3.6553,-2.6993,-.4725;.4735,-3.7128,.1726;-1.8419,-4.3764,-.507;-5.634,-.2805,-.028;-5.1051,.2779,1.548;-4.9226,-1.4382,1.1314;4.4545,.9214,-2.1153;-2.1115,2.3415,3.5741;-1.6546,3.0063,1.9735;-.389,2.4222,3.0797;-3.0058,3.5809,-.4016;-3.6092,2.978,-1.9707;-4.7262,3.8057,-.8442;.1072,.2466,-2.9907;.7426,-1.3408,-3.4776;.7964,.0277,-4.6322;4.7678,.9161,2.3734;5.4956,-.6616,1.9995;6.4956,.8223,1.9056; Optimization pyriminobac-methyl_E CONF49 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3888 1.3633 1.3489 1.439 1.2051 1.3963 1.4277 1.3411 1.439 1.3421 1.4375 1.2817 1.322 1.3357 1.3233 1.3351 1.4076 1.3993 1.4852 1.3967 1.5002 1.388 1.3912 1.0836 1.5042 1.3908 1.0826 1.0838 1.093 1.0937 1.0887 1.3912 1.3944 1.0789 1.0879 1.092 1.0909 1.094 1.0938 1.0903 1.0915 1.0916 1.0885 1.0915 1.0916 1.0885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.8153 115.3999 109.0936 117.4535 117.8201 111.9579 115.4231 114.829 119.2693 121.3027 119.383 118.9526 122.1057 118.9238 119.868 118.3546 121.5363 120.7838 119.4834 119.7197 115.3326 123.5457 121.12 119.3194 118.8145 121.8655 120.102 119.9962 119.9 123.8166 110.805 125.3312 110.6621 108.9309 111.6749 106.6405 109.9081 108.8734 117.7921 113.8234 128.3802 118.8182 118.3333 122.8485 119.0203 117.5979 123.3809 115.0891 122.5275 122.38 105.5342 109.9988 110.6074 110.6202 110.833 109.2081 110.8095 110.8623 105.5376 109.4364 110.118 110.0229 110.7246 110.8546 104.935 109.0429 110.7405 110.507 110.7982 110.8748 104.9512 109.0015 110.6197 110.5617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 33 -86.9239 98.6294 -6.6337 174.0538 6.2338 -176.1496 -179.0705 61.5794 -59.1443 -178.5276 -59.3089 62.4132 -178.4906 4.0249 -175.9288 57.8072 -63.3538 177.3318 -1.0857 178.5746 -59.9273 61.2446 -179.3559 -178.2077 1.3091 178.0071 -2.7953 -177.9641 1.9874 -179.0615 1.7144 179.8524 0.213 2.1082 -176.3326 -175.4347 6.1245 -0.8794 -179.557 176.7113 -1.9664 43.9195 -135.61 -133.6206 46.8499 -176.5029 -2.2374 1.9882 176.2537 54.9497 -127.4775 -123.4916 54.0812 175.4224 -4.3123 1.0728 -178.6618 -0.2969 -179.8057 178.3777 -1.1312 56.7799 -60.1497 179.5649 -123.7304 119.3401 -0.9454 0.2147 179.724 179.9409 -0.5497 179.542 0.1951 -0.4097 -179.7567 179.5932 -1.0588 -0.7626 178.5854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00282 0.00354 0.00389 0.00442 0.00448 0.00579 0.00823 0.01175 0.01304 0.01383 0.01502 0.01684 0.01755 0.01819 0.01845 0.01892 0.01987 0.02074 0.02199 0.02269 0.02297 0.02440 0.02635 0.02781 0.03043 0.04273 0.04380 0.04658 0.05385 0.05663 0.05909 0.06256 0.06840 0.08304 0.08355 0.08381 0.08402 0.08456 0.08471 0.08475 0.08488 0.09809 0.10940 0.11880 0.12177 0.12379 0.12663 0.12799 0.12870 0.13005 0.14059 0.15390 0.17429 0.17643 0.17718 0.17917 0.18400 0.18477 0.18495 0.18613 0.18637 0.18669 0.18845 0.18997 0.19099 0.19280 0.19968 0.20543 0.20849 0.22028 0.22806 0.23182 0.23294 0.23761 0.23933 0.24274 0.24719 0.25072 0.25928 0.28407 0.28831 0.30811 0.31381 0.32309 0.32859 0.33060 0.33191 0.33265 0.33436 0.33521 0.33526 0.33633 0.33767 0.34013 0.34082 0.34230 0.34288 0.34329 0.34559 0.34817 0.35227 0.35582 0.35684 0.35838 0.36110 0.36262 0.36347 0.37079 0.37321 0.37771 0.38539 0.40916 0.41847 0.43919 0.44485 0.45068 0.46337 0.47000 0.47403 0.49837 0.50513 0.51776 0.53367 0.56629 0.57729 0.61419 0.72445 0.86523 Angle between quadratic step and forces= 70.20 degrees. 1 2 0.00030042 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 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 2.62447 2.57635 2.54902 2.71923 2.27722 2.63867 2.69794 2.53437 2.71931 2.53630 2.71645 2.42207 2.49823 2.52401 2.50061 2.52304 2.66004 2.64421 2.80660 2.63929 2.83499 2.62291 2.62890 2.04777 2.84252 2.62826 2.04578 2.04799 2.06549 2.06678 2.05738 2.62897 2.63498 2.03877 2.05576 2.06362 2.06160 2.06740 2.06695 2.06037 2.06266 2.06291 2.05690 2.06263 2.06273 2.05700 2.05627 2.01411 1.90404 2.04995 2.05635 1.95403 2.01451 2.00414 2.08164 2.11713 2.08363 2.07611 2.13115 2.07561 2.09209 2.06568 2.12121 2.10808 2.08538 2.08950 2.01293 2.15628 2.11394 2.08252 2.07370 2.12695 2.09618 2.09433 2.09265 2.16101 1.93391 2.18744 1.93142 1.90120 1.94909 1.86123 1.91826 1.90020 2.05586 1.98659 2.24066 2.07377 2.06531 2.14411 2.07730 2.05247 2.15340 2.00868 2.13851 2.13593 1.84192 1.91984 1.93046 1.93069 1.93440 1.90604 1.93399 1.93491 1.84198 1.91003 1.92192 1.92026 1.93251 1.93478 1.83146 1.90316 1.93279 1.92871 1.93379 1.93513 1.83174 1.90244 1.93068 1.92967 -1.51711 1.72141 -0.11578 3.03781 0.10880 -3.07439 -3.12537 1.07476 -1.03226 -3.11589 -1.03514 1.08932 -3.11525 0.07025 -3.07054 1.00893 -1.10573 3.09502 -0.01895 3.11671 -1.04593 1.06892 -3.13035 -3.11031 0.02285 3.10681 -0.04879 -3.10606 0.03469 -3.12521 0.02992 3.13902 0.00372 0.03680 -3.07758 -3.06191 0.10689 -0.01535 -3.13386 3.08419 -0.03432 0.76654 -2.36684 -2.33212 0.81768 -3.08056 -0.03905 0.03470 3.07621 0.95905 -2.22490 -2.15533 0.94389 3.06170 -0.07526 0.01872 -3.11824 -0.00518 -3.13820 3.11328 -0.01974 0.99100 -1.04981 3.13400 -2.15950 2.08288 -0.01650 0.00375 3.13678 3.14056 -0.00959 3.13360 0.00340 -0.00715 -3.13735 3.13449 -0.01848 -0.01331 3.11690 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00000 -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 -0.00001 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 0.00001 -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 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-0.00000 -0.00001 -0.00001 -0.00019 -0.00023 -0.00021 -0.00008 -0.00012 -0.00010 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 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 0.00000 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 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00015 0.00013 -0.00000 0.00010 -0.00008 -0.00008 -0.00022 -0.00024 -0.00023 0.00005 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 -0.00009 -0.00010 -0.00009 0.00003 -0.00000 -0.00004 -0.00003 -0.00004 -0.00012 -0.00001 0.00007 -0.00005 0.00003 -0.00000 -0.00006 0.00005 -0.00004 -0.00001 0.00004 0.00010 0.00005 0.00010 -0.00003 -0.00002 -0.00003 -0.00003 0.00004 -0.00007 0.00004 -0.00006 -0.00004 -0.00002 -0.00009 -0.00008 -0.00013 -0.00012 -0.00008 -0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00019 -0.00023 -0.00021 -0.00008 -0.00012 -0.00010 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00002 -0.00003 -0.00002 2.62446 2.57635 2.54903 2.71922 2.27722 2.63864 2.69794 2.53438 2.71931 2.53631 2.71645 2.42207 2.49823 2.52400 2.50061 2.52303 2.66004 2.64421 2.80660 2.63930 2.83498 2.62291 2.62890 2.04777 2.84252 2.62826 2.04578 2.04799 2.06549 2.06677 2.05738 2.62898 2.63498 2.03877 2.05576 2.06361 2.06160 2.06740 2.06695 2.06037 2.06265 2.06291 2.05690 2.06263 2.06273 2.05701 2.05626 2.01410 1.90403 2.04997 2.05637 1.95404 2.01452 2.00415 2.08165 2.11712 2.08363 2.07611 2.13116 2.07561 2.09210 2.06567 2.12121 2.10807 2.08538 2.08951 2.01292 2.15629 2.11394 2.08252 2.07370 2.12696 2.09617 2.09433 2.09265 2.16100 1.93390 2.18746 1.93142 1.90121 1.94909 1.86125 1.91824 1.90019 2.05585 1.98660 2.24065 2.07378 2.06530 2.14411 2.07731 2.05246 2.15340 2.00869 2.13851 2.13593 1.84192 1.91986 1.93046 1.93069 1.93439 1.90603 1.93398 1.93491 1.84197 1.91003 1.92193 1.92027 1.93252 1.93478 1.83147 1.90316 1.93278 1.92870 1.93380 1.93514 1.83175 1.90243 1.93067 1.92966 -1.51696 1.72154 -0.11578 3.03791 0.10872 -3.07447 -3.12559 1.07452 -1.03250 -3.11584 -1.03516 1.08930 -3.11527 0.07023 -3.07053 1.00883 -1.10583 3.09493 -0.01892 3.11671 -1.04597 1.06889 -3.13039 -3.11043 0.02284 3.10688 -0.04884 -3.10603 0.03469 -3.12527 0.02998 3.13897 0.00371 0.03684 -3.07749 -3.06186 0.10700 -0.01537 -3.13388 3.08416 -0.03435 0.76658 -2.36691 -2.33208 0.81762 -3.08059 -0.03907 0.03461 3.07613 0.95892 -2.22503 -2.15541 0.94383 3.06170 -0.07525 0.01871 -3.11824 -0.00519 -3.13821 3.11327 -0.01975 0.99080 -1.05004 3.13379 -2.15958 2.08276 -0.01660 0.00377 3.13680 3.14058 -0.00958 3.13360 0.00339 -0.00712 -3.13732 3.13450 -0.01846 -0.01334 3.11689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001305 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.490782e-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 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3888 1.3633 1.3489 1.439 1.2051 1.3963 1.4277 1.3411 1.439 1.3421 1.4375 1.2817 1.322 1.3357 1.3233 1.3351 1.4076 1.3993 1.4852 1.3967 1.5002 1.388 1.3912 1.0836 1.5042 1.3908 1.0826 1.0838 1.093 1.0937 1.0887 1.3912 1.3944 1.0789 1.0879 1.092 1.0909 1.094 1.0938 1.0903 1.0915 1.0916 1.0885 1.0915 1.0916 1.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 117.8153 115.3999 109.0936 117.4535 117.8201 111.9579 115.4231 114.829 119.2693 121.3027 119.383 118.9526 122.1057 118.9238 119.868 118.3546 121.5363 120.7838 119.4834 119.7197 115.3326 123.5457 121.12 119.3194 118.8145 121.8655 120.102 119.9962 119.9 123.8166 110.805 125.3312 110.6621 108.9309 111.6749 106.6405 109.9081 108.8734 117.7921 113.8234 128.3802 118.8182 118.3333 122.8485 119.0203 117.5979 123.3809 115.0891 122.5275 122.38 105.5342 109.9988 110.6074 110.6202 110.833 109.2081 110.8095 110.8623 105.5376 109.4364 110.118 110.0229 110.7246 110.8546 104.935 109.0429 110.7405 110.507 110.7982 110.8748 104.9512 109.0015 110.6197 110.5617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 -86.9239 98.6294 -6.6337 174.0538 6.2338 -176.1496 -179.0705 61.5794 -59.1443 -178.5276 -59.3089 62.4132 -178.4906 4.0249 -175.9288 57.8072 -63.3538 177.3318 -1.0857 178.5746 -59.9273 61.2446 -179.3559 -178.2077 1.3091 178.0071 -2.7953 -177.9641 1.9874 -179.0615 1.7144 179.8524 0.213 2.1082 -176.3326 -175.4347 6.1245 -0.8794 -179.557 176.7113 -1.9664 43.9195 -135.61 -133.6206 46.8499 -176.5029 -2.2374 1.9882 176.2537 54.9497 -127.4775 -123.4916 54.0812 175.4224 -4.3123 1.0728 -178.6618 -0.2969 -179.8057 178.3777 -1.1312 56.7799 -60.1497 179.5649 -123.7304 119.3401 -0.9454 0.2147 179.724 179.9409 -0.5497 179.542 0.1951 -0.4097 -179.7567 179.5932 -1.0588 -0.7626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 712 A 686 A 686 1088 712 95 95 2435.2556864340 45 45 45 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 -0.0459673460 0.000000 3.796395 0.000000 2.949708 2.254087 0.000000 6.511960 3.804978 4.520607 0.000000 4.601922 6.628211 4.619319 7.286384 0.000000 4.557884 7.063468 5.200774 9.602513 4.684038 0.000000 5.180415 3.008445 3.475397 1.396324 6.156796 8.457733 0.000000 2.299383 4.903746 3.154103 6.518688 2.304237 4.052678 5.202645 0.000000 2.251033 5.178590 3.559501 7.876351 4.063839 2.307069 6.625999 2.381390 0.000000 3.687824 2.953602 3.533988 3.592268 5.866587 7.822257 2.340414 4.305475 5.657446 0.000000 2.410680 2.346837 2.407018 4.238573 5.127294 6.480581 2.902802 3.270345 4.308242 1.407632 0.000000 1.388811 3.439975 3.050008 5.595572 4.770274 5.797778 4.228284 2.632118 3.523294 2.415671 1.396653 0.000000 4.154697 4.250742 4.748190 4.631444 6.258323 8.458583 3.489497 4.750968 6.241685 1.399257 2.421842 2.768214 0.000000 4.932265 2.975921 3.917382 2.220563 6.623577 8.760192 1.281706 5.355666 6.720509 1.485191 2.521825 3.787995 2.490581 0.000000 2.384591 4.603803 4.403247 6.313042 5.254296 6.637463 4.960123 3.326119 4.410754 2.804854 2.430017 1.387983 2.410496 4.288456 0.000000 3.655732 4.927047 5.099124 5.903326 5.987157 7.943235 4.657764 4.348215 5.724429 2.426059 2.799716 2.398216 1.391156 3.775814 1.390816 0.000000 2.816295 1.348883 1.205052 3.993170 5.291792 6.065363 2.863712 3.577350 4.132246 2.544951 1.500212 2.495599 3.814123 2.979704 3.786282 4.298089 0.000000 6.137656 3.854222 5.268087 2.635535 8.093908 10.156042 2.456858 6.789848 8.059692 2.603389 3.779164 4.950710 3.113633 1.504199 5.240764 4.469387 4.240797 0.000000 1.363347 4.508407 2.950905 6.883846 3.480120 3.478489 5.567432 1.322006 1.323267 4.463848 3.188314 2.356809 4.986882 5.592131 3.254647 4.502859 3.319882 6.949574 0.000000 3.496315 5.893637 3.860217 7.247995 1.341132 3.576427 6.028636 1.335650 2.722783 5.480538 4.488149 3.964330 5.957466 6.383263 4.611865 5.585070 4.563283 7.860916 2.246713 0.000000 3.460204 6.131079 4.204813 8.485699 3.581675 1.342150 7.286320 2.710596 1.335134 6.585181 5.285454 4.593673 7.186560 7.556930 5.428777 6.693252 5.012927 8.973036 2.239947 2.350486 0.000000 4.021013 6.508010 4.389428 8.250203 2.346282 2.340854 7.076889 2.394820 2.403217 6.580259 5.431903 4.847708 7.137592 7.472948 5.589062 6.709218 5.259921 8.949920 2.658231 1.391192 1.394373 0.000000 4.793254 1.438953 2.656513 4.179297 7.248369 7.248815 3.754612 5.727553 5.698913 4.308960 3.679496 4.704615 5.649713 4.057043 5.955557 6.350128 2.356940 4.815449 5.286139 6.510917 6.499606 6.921938 0.000000 7.059092 4.461261 4.661049 1.427686 7.121507 9.522808 2.300481 6.718625 8.067623 4.639464 5.016217 6.320469 5.742286 3.453623 7.167684 6.915108 4.494195 4.060650 7.182249 7.208292 8.477454 8.118640 4.491094 0.000000 4.774685 6.410784 4.696812 6.475179 1.438998 5.939702 5.368046 2.651916 4.893735 5.113125 4.697459 4.515426 5.369946 5.785548 4.815393 5.236939 5.115210 7.189542 3.971832 2.376723 4.724230 3.653861 7.186614 6.410117 0.000000 4.728383 7.119697 5.580423 10.095079 5.947650 1.437484 8.963556 4.897547 2.662843 8.191485 6.798438 6.087319 8.842982 9.154821 6.944782 8.299142 6.318739 10.456205 3.985535 4.730368 2.380870 3.654387 7.233619 10.119375 7.100637 0.000000 5.238284 4.976929 5.647522 4.664835 7.038602 9.511913 3.755401 5.723505 7.312929 2.150514 3.403340 3.851634 1.083631 2.684583 3.390095 2.145759 4.690887 2.852055 6.045595 6.873300 8.226674 8.105595 6.326741 5.862847 6.007821 9.922115 0.000000 2.585147 5.480496 5.102286 7.376815 5.388689 6.423523 6.011905 3.498154 4.306501 3.887073 3.397847 2.132351 3.403366 5.370725 1.082583 2.167055 4.626774 6.301741 3.317274 4.680140 5.292155 5.524274 6.777843 8.185654 5.117432 6.687615 4.300058 0.000000 4.528479 5.978059 6.167694 6.751584 6.618320 8.689759 5.570967 5.130648 6.519464 3.405931 3.883460 3.381859 2.148797 4.638073 2.147469 1.083751 5.381603 5.134670 5.331085 6.302350 7.454768 7.434444 7.408617 7.797177 5.809589 9.049204 2.470259 2.502673 0.000000 6.988830 4.790825 6.004056 2.608013 8.442838 10.902337 2.782151 7.383743 8.855314 3.341970 4.601101 5.755373 3.667801 2.148850 5.953627 5.051392 5.077409 1.093013 7.698764 8.373164 9.685978 9.531110 5.654146 3.955700 7.411835 11.299482 3.156488 7.008770 5.602286 0.000000 6.523787 3.647444 5.363615 2.610193 8.691296 10.404086 2.775295 7.325348 8.363584 3.297726 4.223353 5.475448 4.021751 2.127492 5.940964 5.320055 4.350495 1.093691 7.359778 8.377325 9.295515 9.365746 4.359386 3.979723 7.894572 10.611177 3.879191 6.995570 6.044299 1.753708 0.000000 6.106607 4.242126 5.746023 3.710121 8.463442 10.380703 3.340994 6.991209 8.185768 2.686547 3.908676 4.870161 2.784803 2.158152 4.930978 4.031150 4.624243 1.088719 7.063376 8.158129 9.193620 9.251581 5.351211 5.129642 7.560840 10.605328 2.401875 5.933923 4.561582 1.786167 1.775335 0.000000 5.099538 7.428733 5.241348 8.962192 2.621835 2.608872 7.857323 3.375672 3.380901 7.534906 6.429553 5.900547 8.097490 8.352080 6.610681 7.690396 6.192836 9.845583 3.736957 2.171055 2.172440 1.078872 7.736531 8.692462 4.052482 4.041072 9.031969 6.523657 8.384347 10.372053 10.257628 10.199924 0.000000 5.580204 2.022989 3.711419 4.448419 8.301054 8.197185 4.252307 6.714455 6.620618 4.796948 4.367548 5.415812 6.073218 4.394413 6.570737 6.848441 3.235448 4.824954 6.218947 7.557949 7.489096 7.973619 1.087860 4.889626 8.180161 8.066464 6.645883 7.409879 7.864937 5.679643 4.162315 5.306147 8.803267 0.000000 5.310228 2.082764 2.701318 3.624262 7.035546 7.464083 3.400749 5.825006 6.060788 4.520227 4.013587 5.148334 5.914500 4.030701 6.405110 6.724771 2.657901 4.860336 5.600123 6.463048 6.688776 6.918747 1.092020 3.642914 6.924418 7.620431 6.522250 7.274522 7.790510 5.535797 4.419376 5.580557 7.641093 1.792395 0.000000 4.594267 2.089448 2.603543 5.163487 7.140974 6.498919 4.625130 5.583618 5.139618 4.951314 4.054339 4.825283 6.249849 4.938187 6.149124 6.758540 2.649224 5.800864 4.971363 6.272648 5.900324 6.472364 1.090950 5.346959 7.294437 6.369078 7.036780 6.843471 7.822757 6.668763 5.402311 6.265132 7.259461 1.793814 1.779489 0.000000 6.655650 3.982783 3.996092 2.084454 6.818801 8.785310 2.564455 6.353973 7.456388 4.767680 4.837953 6.111421 6.015261 3.767390 7.125404 7.080267 4.018287 4.562584 6.705043 6.782269 7.826474 7.547966 3.759680 1.094021 6.317536 9.335671 6.314104 8.101445 8.042643 4.685945 4.372430 5.587106 8.103404 4.259402 2.792316 4.506616 0.000000 7.147952 5.079489 4.883112 2.084919 6.564657 9.439163 2.589896 6.473618 8.060135 4.799744 5.193500 6.386998 5.772872 3.771437 7.146632 6.875825 4.836895 4.529406 7.125106 6.841091 8.352138 7.822227 5.246568 1.093785 5.757709 10.175461 5.871833 8.125836 7.704070 4.300252 4.680788 5.554346 8.323072 5.778698 4.402042 6.015392 1.785952 0.000000 8.088847 5.241789 5.645551 2.015188 8.164503 10.522308 3.217595 7.806795 9.105333 5.538914 6.001716 7.337319 6.595670 4.227553 8.161904 7.833628 5.451372 4.518501 8.247148 8.279281 9.512378 9.162689 5.117404 1.090302 7.440203 11.089427 6.602997 9.197729 8.682092 4.264672 4.279191 5.607092 9.706676 5.338719 4.244151 6.010135 1.790583 1.789351 0.000000 4.483566 5.517198 3.907848 5.401329 2.091355 6.126332 4.316526 2.623521 4.868825 4.317906 3.962671 4.076682 4.772520 4.831737 4.564808 4.890448 4.275228 6.257912 3.850762 2.671131 4.873603 3.966649 6.266153 5.333461 1.091511 7.186181 5.401404 5.081025 5.598111 6.482032 6.911460 6.717769 4.485618 7.239293 5.946709 6.467529 5.245158 4.723632 6.374663 0.000000 4.543801 6.558558 5.057546 6.770095 2.093051 6.211897 5.573071 2.644803 4.946069 4.885515 4.561832 4.164127 4.873089 5.752262 4.165107 4.534877 5.275477 7.082249 3.912754 2.711194 4.952293 4.033507 7.507376 6.918423 1.091646 7.283929 5.497045 4.361504 4.971796 7.327048 7.878620 7.303907 4.555394 8.451732 7.372864 7.644552 6.909100 6.313584 7.957969 1.777816 0.000000 5.862700 7.306265 5.595012 6.927941 2.015641 6.696477 5.958624 3.714398 5.879675 5.947651 5.666713 5.568005 6.159629 6.470086 5.803224 6.095975 6.046597 7.823143 5.029926 3.238569 5.564954 4.359870 8.017823 6.723346 1.088463 7.941124 6.675096 6.097718 6.585890 7.914792 8.548983 8.250743 4.529430 9.008502 7.649533 8.161658 6.706682 5.932698 7.689015 1.793773 1.791357 0.000000 4.462052 6.350576 4.963546 9.471584 6.170568 2.090924 8.406763 4.915495 2.645424 7.750404 6.342876 5.798767 8.523910 8.613830 6.802153 8.114550 5.688136 9.867289 3.896091 4.917215 2.691804 3.995426 6.339461 9.503112 7.218172 1.091496 9.597829 6.686593 8.943964 10.742261 9.927817 10.049329 4.499614 7.127235 6.765817 5.418477 8.673543 9.659018 10.432548 7.137420 7.451850 8.101892 0.000000 4.475706 7.258393 5.893672 10.353463 6.196787 2.091904 9.151467 4.922625 2.649278 8.106068 6.739267 5.853996 8.614305 9.195175 6.547200 7.931567 6.463885 10.445414 3.907140 4.935910 2.701977 4.016366 7.542474 10.516403 7.263815 1.091552 9.695405 6.153681 8.597666 11.319171 10.651756 10.483094 4.529964 8.328580 8.036154 6.730931 9.799851 10.578546 11.512046 7.400033 7.283534 8.157013 1.777270 0.000000 5.816831 8.083232 6.525013 11.037450 6.698216 2.014603 9.944905 5.879474 3.724564 9.257947 7.862637 7.173822 9.926481 10.186864 8.022543 9.380062 7.319713 11.493797 5.041819 5.564841 3.241785 4.355046 8.084870 10.985748 7.936901 1.088520 11.004455 7.735370 10.117359 12.332203 11.618948 11.665562 4.510368 8.897958 8.438058 7.164944 10.159208 11.035391 11.932748 8.069505 8.170381 8.709552 1.792501 1.791919 0.000000 C17H19N3O6 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 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2113,-.4071,-1.6355;1.7854,1.8864,-1.22;.0437,1.5569,.1725;4.3432,1.0061,1.4559;-2.4072,-1.446,2.6852;-5.1435,1.231,-.0142;3.2147,.3622,.9444;-1.7918,-.9854,.5129;-3.1621,.4007,-.8552;2.3233,-.98,-.7531;1.0835,-.3301,-.9008;.0007,-1.048,-1.4135;2.451,-2.3115,-1.1639;3.4816,-.298,-.1213;.1326,-2.3682,-1.8211;1.3656,-2.9995,-1.6965;.8965,1.1182,-.5573;4.8579,-.3864,-.7216;-2.0903,-.3308,-.5961;-2.6643,-.8446,1.5144;-4.0274,.5052,.1562;-3.8326,-.0983,1.398;1.7509,3.2883,-.8974;3.9857,1.6919,2.656;-1.1521,-2.138,2.814;-5.3341,1.8809,-1.2821;3.4019,-2.8174,-1.0451;-.7306,-2.8761,-2.2323;1.478,-4.0316,-2.0076;5.5717,-.7803,.0064;5.1977,.6205,-.9801;4.8663,-1.0022,-1.6194;-4.532,.0152,2.2116;2.5089,3.7506,-1.526;1.9859,3.4344,.159;.7653,3.7064,-1.107;3.1997,2.4282,2.4636;3.6452,.9875,3.4205;4.8954,2.1926,2.9884;-.3166,-1.4602,2.6298;-1.0948,-2.9728,2.1129;-1.1355,-2.5003,3.8403;-4.5216,2.581,-1.4847;-5.3828,1.1494,-2.0907;-6.2809,2.4096,-1.1872; 0.3164195 0.1286995 0.1244695 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= 686 RedAO= T EigKep= 1.20D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.98D-07 NBFU= 684 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= 705 704 705 705 705 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.18970316816 -1275.18970316809 0.000000000073 -1275.18970317 2 1.270278297311e+03 -7.851606997731e+03 2.870929278164e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414550230 LenY= 1414042574 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13950 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= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.64% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 2.65D+02 5.53D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 7.66D+01 1.18D+00. 135 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 7.66D-01 1.12D-01. 135 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 4.51D-03 5.11D-03. 135 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 1.40D-05 2.40D-04. 123 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 2.17D-08 8.21D-06. 55 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 2.95D-11 3.53D-07. 3 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 3.97D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 856 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.555 -18.563 239.892 10.680 12.675 220.920 395.271 -31.471 359.877 9.027 24.996 348.924 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT119384.800S Sat Sep 7 07:06:34 2024 -19.17246 -19.17236 -19.16988 -19.16276 -19.16274 -19.11297 -14.36333 -14.30653 -14.30587 -10.30792 -10.30191 -10.27662 -10.27652 -10.25307 -10.22680 -10.22581 -10.22033 -10.21947 -10.21887 -10.21024 -10.20599 -10.19532 -10.19233 -10.19029 -10.18035 -10.16908 -1.11412 -1.10688 -1.09733 -1.08698 -1.08460 -1.02493 -0.97541 -0.90597 -0.89139 -0.87032 -0.79956 -0.78895 -0.77348 -0.73970 -0.73594 -0.72962 -0.69739 -0.69241 -0.67692 -0.65055 -0.62869 -0.61674 -0.58790 -0.57200 -0.55712 -0.54983 -0.53920 -0.51890 -0.51750 -0.49680 -0.49427 -0.48825 -0.48720 -0.48242 -0.48052 -0.47308 -0.47124 -0.47079 -0.47019 -0.43897 -0.43843 -0.43471 -0.43203 -0.42833 -0.42620 -0.41508 -0.41087 -0.40252 -0.39579 -0.38265 -0.37997 -0.37809 -0.36963 -0.36428 -0.36391 -0.36034 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1.95129 1.95360 1.96122 1.97447 1.98346 1.98716 1.99332 2.00294 2.00690 2.01512 2.02267 2.03305 2.03879 2.05558 2.06978 2.08170 2.09973 2.10651 2.11313 2.11479 2.11795 2.12489 2.13067 2.13560 2.14350 2.14827 2.16996 2.17882 2.20475 2.20958 2.21378 2.22473 2.24837 2.28444 2.30318 2.31208 2.32783 2.35032 2.36247 2.37171 2.37570 2.39526 2.41278 2.42364 2.42903 2.44142 2.44328 2.44725 2.45144 2.46381 2.47249 2.47580 2.49923 2.50397 2.51581 2.52504 2.53360 2.53522 2.53990 2.54268 2.54542 2.55384 2.55944 2.57115 2.58595 2.59369 2.61409 2.62106 2.63882 2.64290 2.66760 2.67144 2.67371 2.68778 2.69748 2.71184 2.72415 2.73618 2.74537 2.75268 2.76261 2.76646 2.76870 2.77498 2.77964 2.78657 2.79450 2.81178 2.81329 2.81946 2.83126 2.84138 2.84495 2.85402 2.86447 2.86869 2.87362 2.88365 2.89935 2.90303 2.91640 2.93160 2.95769 2.97280 2.99965 3.00826 3.01152 3.02054 3.03633 3.04786 3.05644 3.06427 3.07604 3.08719 3.10216 3.10820 3.12437 3.13392 3.14321 3.14815 3.15231 3.17962 3.19177 3.22387 3.22987 3.23900 3.24556 3.24780 3.25655 3.27115 3.31271 3.33002 3.35956 3.37202 3.38051 3.39237 3.40081 3.41251 3.44407 3.47334 3.49102 3.52730 3.56289 3.57451 3.58321 3.62945 3.67630 3.70019 3.71894 3.77521 3.77872 3.78195 3.78788 3.78823 3.80284 3.80593 3.81711 3.83563 3.85368 3.89469 3.90210 3.96565 3.99201 3.99435 4.00248 4.00535 4.02327 4.04678 4.06361 4.08514 4.08699 4.12935 4.14440 4.14793 4.20231 4.24812 4.29262 4.30389 4.31454 4.45609 4.47732 4.63255 4.70812 4.84850 4.92890 5.01837 5.02366 5.03175 5.12348 5.15494 5.20168 5.27345 5.31500 5.37417 5.40094 5.42230 5.47568 5.49532 5.63250 5.73620 5.75190 5.84006 5.91976 5.98721 23.58894 23.74881 23.86357 23.89769 23.90800 23.91790 23.92093 23.92637 23.93351 23.94047 23.95533 23.96304 23.98698 24.06917 24.07649 24.11336 24.17503 35.57429 35.66239 35.73385 49.91811 49.92723 49.94528 49.98769 50.01574 50.03807 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 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.050593 0.084520 -0.102938 0.155876 -0.177726 -0.173927 -0.304321 0.077092 -0.150583 0.560178 1.142310 -0.686523 -0.421894 -0.091803 0.396374 -0.217650 -1.084455 -0.758420 -0.521852 0.284714 0.200010 -0.381602 -0.143334 -0.226320 -0.193641 -0.216941 0.128603 0.131932 0.133794 0.179455 0.179348 0.155035 0.132208 0.150625 0.151615 0.166253 0.142308 0.148536 0.151243 0.170992 0.152496 0.153766 0.160315 0.157911 0.155829 -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 O O O O O O N N N C C C C C C C C C C C C C C C C C 0.050593 0.084520 -0.102938 0.155876 -0.177726 -0.173927 -0.304321 0.077092 -0.150583 0.560178 1.142310 -0.686523 -0.293290 -0.091803 0.528305 -0.083856 -1.084455 -0.244583 -0.521852 0.284714 0.200010 -0.249394 0.325159 0.215768 0.283613 0.257114 0.00000 1.21399422e+00 -2.14731486e-01 -1.45696891e-01 2.90555049e+02 -1.85630389e+01 2.39891556e+02 1.06802345e+01 1.26746917e+01 2.20919595e+02 -2.0958 -1.5537 -0.0006 0.0006 0.0007 3.0341 15.6627 21.1297 31.0791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6593 21.1283 31.0767 38.5547 57.4080 67.7514 71.5817 74.8203 98.0901 106.5047 109.3489 124.4584 132.2615 151.3996 162.2773 166.5910 180.7284 182.1642 189.5201 197.4858 225.3712 238.5948 238.7637 257.5766 260.0600 281.6222 311.0211 338.3734 341.7848 363.6345 385.5142 403.9335 425.4584 462.1719 494.7019 511.3068 542.8044 567.6345 595.6682 628.6555 639.8341 666.7446 686.1832 700.5090 709.1876 726.5677 739.0387 776.0154 786.7919 788.3936 831.7512 834.5513 841.0804 893.7654 921.0595 938.0327 956.8681 985.4417 992.9908 1004.0987 1022.8392 1037.5414 1044.0255 1075.3349 1080.7094 1083.6862 1091.6140 1129.9324 1160.1155 1170.5027 1171.7328 1172.5000 1173.0033 1187.6584 1204.2022 1210.5751 1215.0621 1218.9937 1223.8247 1258.1147 1276.0085 1316.4922 1326.4869 1343.2611 1389.9365 1403.2627 1420.8563 1438.0594 1460.9519 1464.8542 1475.6118 1476.8449 1478.0246 1482.1312 1484.2433 1484.7405 1484.8879 1494.4207 1496.6837 1499.7675 1504.3480 1504.8366 1506.6091 1507.6049 1598.1308 1615.5522 1635.8671 1638.4575 1673.4598 1787.9846 3015.1976 3036.9785 3039.6229 3040.4272 3041.9550 3081.7611 3088.9220 3112.3380 3112.5392 3114.8517 3126.2797 3136.6058 3143.9540 3144.4412 3151.9814 3170.5670 3186.0695 3201.7417 3238.3766 4.9719 5.5271 3.3879 4.9532 3.5077 4.6266 2.8909 2.9722 2.7492 1.7806 3.2979 3.1139 1.2119 1.5086 2.3916 2.0965 3.0776 1.3107 1.8400 2.8265 3.7081 3.7650 4.4943 4.8978 5.5267 5.5473 4.0285 4.3187 6.0864 5.2724 5.0755 6.0375 4.0575 7.4136 5.2060 6.5977 4.1672 5.8286 4.1010 6.6238 5.6259 6.0988 4.7617 3.1847 11.8691 4.7852 3.5056 4.4338 2.6494 2.5033 2.5206 3.9219 4.8784 5.8929 1.5342 5.0815 6.5409 7.4482 1.3290 9.8299 7.3911 1.8957 1.6232 6.3480 2.0706 4.7214 3.5239 2.6200 2.0235 1.2858 1.2711 1.2683 1.2686 1.7875 1.3794 1.5530 1.5935 1.9436 1.9025 2.6759 4.6301 7.2795 9.3145 4.0803 7.9095 1.2120 2.3748 1.8041 1.2001 1.2645 1.2903 1.2265 1.0934 1.0840 1.0440 1.2608 1.2608 1.0579 1.0942 1.0626 1.2921 1.5104 1.8458 1.8837 8.3351 7.7747 8.4244 6.8246 10.3059 11.9637 1.0307 1.0368 1.0295 1.0294 1.0302 1.1071 1.0991 1.1071 1.1070 1.1062 1.1032 1.1020 1.1064 1.1064 1.1063 1.0870 1.0929 1.0955 1.0940 0.0007 0.0015 0.0019 0.0043 0.0068 0.0125 0.0087 0.0098 0.0156 0.0119 0.0232 0.0284 0.0125 0.0204 0.0371 0.0343 0.0592 0.0256 0.0389 0.0649 0.1110 0.1263 0.1510 0.1915 0.2202 0.2592 0.2296 0.2913 0.4189 0.4108 0.4444 0.5804 0.4327 0.9330 0.7507 1.0163 0.7234 1.1065 0.8573 1.5424 1.3570 1.5974 1.3210 0.9207 3.5172 1.4883 1.1281 1.5731 0.9663 0.9167 1.0274 1.6093 2.0333 2.7735 0.7668 2.6344 3.5285 4.2615 0.7721 5.8392 4.5559 1.2024 1.0424 4.3249 1.4248 3.2668 2.4741 1.9709 1.6046 1.0379 1.0282 1.0273 1.0284 1.4856 1.1786 1.3409 1.3861 1.7016 1.6788 2.4955 4.4416 7.4335 9.6564 4.3378 9.0031 1.4062 2.8247 2.1981 1.5092 1.5986 1.6553 1.5761 1.4073 1.4030 1.3551 1.6376 1.6379 1.3920 1.4441 1.4082 1.7229 2.0153 2.4685 2.5225 12.5425 11.9558 13.2827 10.7944 17.0045 22.5343 5.5208 5.6341 5.6043 5.6069 5.6166 6.1951 6.1785 6.3186 6.3186 6.3237 6.3527 6.3879 6.4432 6.4453 6.4759 6.4383 6.5363 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1.792501 1.791919 0.000000 C17H19N3O6 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 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2113,-.4071,-1.6355;1.7854,1.8864,-1.22;.0437,1.5569,.1725;4.3432,1.0061,1.4559;-2.4072,-1.446,2.6852;-5.1435,1.231,-.0142;3.2147,.3622,.9444;-1.7918,-.9854,.5129;-3.1621,.4007,-.8552;2.3233,-.98,-.7531;1.0835,-.3301,-.9008;.0007,-1.048,-1.4135;2.451,-2.3115,-1.1639;3.4816,-.298,-.1213;.1326,-2.3682,-1.8211;1.3656,-2.9995,-1.6965;.8965,1.1182,-.5573;4.8579,-.3864,-.7216;-2.0903,-.3308,-.5961;-2.6643,-.8446,1.5144;-4.0274,.5052,.1562;-3.8326,-.0983,1.398;1.7509,3.2883,-.8974;3.9857,1.6919,2.656;-1.1521,-2.138,2.814;-5.3341,1.8809,-1.2821;3.4019,-2.8174,-1.0451;-.7306,-2.8761,-2.2323;1.478,-4.0316,-2.0076;5.5717,-.7803,.0064;5.1977,.6205,-.9801;4.8663,-1.0022,-1.6194;-4.532,.0152,2.2116;2.5089,3.7506,-1.526;1.9859,3.4344,.159;.7653,3.7064,-1.107;3.1997,2.4282,2.4636;3.6452,.9875,3.4205;4.8954,2.1926,2.9884;-.3166,-1.4602,2.6298;-1.0948,-2.9728,2.1129;-1.1355,-2.5003,3.8403;-4.5216,2.581,-1.4847;-5.3828,1.1494,-2.0907;-6.2809,2.4096,-1.1872; 0.3164195 0.1286995 0.1244695 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= 686 RedAO= T EigKep= 1.20D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.98D-07 NBFU= 684 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= 705 705 705 705 705 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.18970316808 -1275.18970316817 -0.000000000081 -1275.18970317 2 1.270278297304e+03 -7.851606996887e+03 2.870929277327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414550230 LenY= 1414042574 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. PT1209.600S Sat Sep 7 07:09:07 2024 -19.17246 -19.17236 -19.16988 -19.16276 -19.16274 -19.11297 -14.36333 -14.30653 -14.30587 -10.30792 -10.30191 -10.27662 -10.27652 -10.25307 -10.22680 -10.22581 -10.22033 -10.21947 -10.21887 -10.21024 -10.20599 -10.19532 -10.19233 -10.19029 -10.18035 -10.16908 -1.11412 -1.10688 -1.09733 -1.08698 -1.08460 -1.02493 -0.97541 -0.90597 -0.89139 -0.87032 -0.79956 -0.78895 -0.77348 -0.73970 -0.73594 -0.72962 -0.69739 -0.69241 -0.67692 -0.65055 -0.62869 -0.61674 -0.58790 -0.57200 -0.55712 -0.54983 -0.53920 -0.51890 -0.51750 -0.49680 -0.49427 -0.48825 -0.48720 -0.48242 -0.48052 -0.47308 -0.47124 -0.47079 -0.47019 -0.43897 -0.43843 -0.43471 -0.43203 -0.42833 -0.42620 -0.41508 -0.41087 -0.40252 -0.39579 -0.38265 -0.37997 -0.37809 -0.36963 -0.36428 -0.36391 -0.36034 -0.35737 -0.35290 -0.32351 -0.31221 -0.30591 -0.29374 -0.28678 -0.28451 -0.27577 -0.27066 -0.26094 -0.24443 -0.23686 -0.05453 -0.03765 -0.01029 -0.00758 -0.00369 0.00142 0.00538 0.01009 0.01507 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0.40863 0.41613 0.41756 0.43071 0.43315 0.43689 0.44297 0.44536 0.44910 0.45222 0.45294 0.45849 0.46330 0.46588 0.47357 0.47703 0.47967 0.48692 0.49316 0.49986 0.50375 0.50884 0.51560 0.52614 0.53019 0.53260 0.54267 0.55020 0.55389 0.55732 0.56460 0.57162 0.57769 0.58328 0.58393 0.59062 0.59393 0.59756 0.60390 0.61597 0.61986 0.62288 0.62672 0.63097 0.63751 0.63991 0.64380 0.65139 0.65464 0.65814 0.66475 0.66668 0.67567 0.68208 0.68878 0.69369 0.69939 0.70075 0.70523 0.71090 0.71423 0.71576 0.72007 0.72289 0.72760 0.73034 0.73864 0.74573 0.74896 0.75782 0.75908 0.76102 0.76712 0.77764 0.78137 0.78438 0.79633 0.80721 0.81436 0.81749 0.83092 0.83479 0.83607 0.84153 0.85294 0.85443 0.87629 0.88494 0.90360 0.91245 0.91517 0.92406 0.92612 0.94732 0.95108 0.95715 0.96431 0.96858 0.97768 0.98197 0.98903 0.99596 1.00772 1.01772 1.01902 1.02372 1.02628 1.02800 1.03870 1.04117 1.04737 1.05325 1.05891 1.06452 1.07797 1.08305 1.08688 1.09570 1.10466 1.10744 1.11804 1.12224 1.12683 1.13657 1.14959 1.15212 1.15717 1.17062 1.17852 1.19204 1.20418 1.20642 1.22191 1.23016 1.23974 1.24636 1.25842 1.26714 1.28233 1.28739 1.29533 1.29746 1.31095 1.32619 1.33322 1.34389 1.35186 1.35476 1.36425 1.37034 1.37464 1.38268 1.39051 1.39795 1.41762 1.42789 1.43977 1.44158 1.44803 1.45253 1.45814 1.46308 1.47106 1.47694 1.48010 1.49014 1.50508 1.51652 1.52104 1.52441 1.53838 1.54487 1.54793 1.55154 1.55542 1.55618 1.56490 1.56676 1.57516 1.58314 1.58647 1.59741 1.60422 1.60846 1.62216 1.62939 1.63341 1.63962 1.64454 1.65392 1.66372 1.66797 1.67406 1.68051 1.68348 1.69031 1.70118 1.70321 1.70779 1.71173 1.71975 1.72568 1.73098 1.74235 1.74757 1.75169 1.76810 1.77355 1.78794 1.79481 1.79766 1.80357 1.80981 1.81105 1.83355 1.84391 1.84867 1.87012 1.87383 1.88017 1.89935 1.90766 1.92426 1.93780 1.94248 1.95129 1.95360 1.96122 1.97447 1.98346 1.98716 1.99332 2.00294 2.00690 2.01512 2.02267 2.03305 2.03879 2.05558 2.06978 2.08170 2.09973 2.10651 2.11313 2.11479 2.11795 2.12489 2.13067 2.13560 2.14350 2.14827 2.16996 2.17882 2.20475 2.20958 2.21378 2.22473 2.24837 2.28444 2.30318 2.31208 2.32783 2.35032 2.36247 2.37171 2.37570 2.39526 2.41278 2.42364 2.42903 2.44142 2.44328 2.44725 2.45144 2.46381 2.47249 2.47580 2.49923 2.50397 2.51581 2.52504 2.53360 2.53522 2.53990 2.54268 2.54542 2.55384 2.55944 2.57115 2.58595 2.59369 2.61409 2.62106 2.63882 2.64290 2.66760 2.67144 2.67371 2.68778 2.69748 2.71184 2.72415 2.73618 2.74537 2.75268 2.76261 2.76646 2.76870 2.77498 2.77964 2.78657 2.79450 2.81178 2.81329 2.81946 2.83126 2.84138 2.84495 2.85402 2.86447 2.86869 2.87362 2.88365 2.89935 2.90303 2.91640 2.93160 2.95769 2.97280 2.99965 3.00826 3.01152 3.02054 3.03633 3.04786 3.05644 3.06427 3.07604 3.08719 3.10216 3.10820 3.12437 3.13392 3.14321 3.14815 3.15231 3.17962 3.19177 3.22387 3.22987 3.23900 3.24556 3.24780 3.25655 3.27115 3.31271 3.33002 3.35956 3.37202 3.38051 3.39237 3.40081 3.41251 3.44407 3.47334 3.49102 3.52730 3.56289 3.57451 3.58321 3.62945 3.67630 3.70019 3.71894 3.77521 3.77872 3.78195 3.78788 3.78823 3.80284 3.80593 3.81711 3.83563 3.85368 3.89469 3.90210 3.96565 3.99201 3.99435 4.00248 4.00535 4.02327 4.04678 4.06361 4.08514 4.08699 4.12935 4.14440 4.14793 4.20231 4.24812 4.29262 4.30389 4.31454 4.45609 4.47732 4.63255 4.70812 4.84850 4.92890 5.01837 5.02366 5.03175 5.12348 5.15494 5.20168 5.27345 5.31500 5.37417 5.40094 5.42230 5.47568 5.49532 5.63250 5.73620 5.75190 5.84006 5.91976 5.98721 23.58894 23.74881 23.86357 23.89769 23.90800 23.91790 23.92093 23.92637 23.93351 23.94047 23.95533 23.96304 23.98698 24.06917 24.07649 24.11336 24.17503 35.57429 35.66239 35.73385 49.91811 49.92723 49.94528 49.98769 50.01574 50.03807 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 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.050593 0.084520 -0.102938 0.155876 -0.177726 -0.173927 -0.304321 0.077092 -0.150583 0.560178 1.142310 -0.686523 -0.421894 -0.091803 0.396374 -0.217650 -1.084455 -0.758420 -0.521852 0.284714 0.200010 -0.381602 -0.143334 -0.226320 -0.193641 -0.216941 0.128603 0.131932 0.133794 0.179455 0.179348 0.155035 0.132208 0.150625 0.151615 0.166253 0.142308 0.148536 0.151243 0.170992 0.152496 0.153766 0.160315 0.157911 0.155829 -0.00000 3.0857 -0.5458 -0.3703 3.1554 -140.9720 -132.8480 -148.1424 -1.6495 5.7990 0.7201 -0.3179 7.8062 -7.4882 -1.6495 5.7990 0.7201 7.7955 31.0775 43.9171 20.3684 34.6934 -27.2882 15.0527 6.8714 -14.8450 20.5965 -8016.2629 -2242.4112 -2041.8573 -148.1821 208.9491 44.7213 -14.1628 116.3084 -23.4397 -1646.8642 -1643.1513 -678.8065 -2.9619 42.1266 37.8330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction pyriminobac-methyl_E CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.1897032 RMSD=5.921e-10 Dipole=-1.2261937,-0.1739894,0.0854164 Quadrupole=0.2234619,2.7830411,-3.006503,-0.8937301,4.4020264,4.9144527 PG=C01[X(C17H19N3O6)] 0 1.1831269196 -1.384877836 1.0445830268 0 -1.5808164923 0.9390677333 2.2161256633 0 0.0928110706 1.3411842913 0.7607283671 0 -4.263898233 1.9223363622 -0.2962663095 0 2.1875619746 0.1435721968 -3.1782877331 0 5.2254257314 0.6054383695 0.3570022798 0 -3.1946238139 1.0247049218 -0.3213990997 0 1.6624398786 -0.6744292806 -1.0891186862 0 3.1885630643 -0.4151605666 0.7205074941 0 -2.4070157136 -1.1039505197 0.2495962722 0 -1.1066200045 -0.7427370775 0.6495005918 0 -0.0900185365 -1.6983629054 0.586737478 0 -2.6571315977 -2.4192309648 -0.1570966863 0 -3.5045274937 -0.1045692035 0.1996284788 0 -0.3432493304 -3.0023165036 0.1841520826 0 -1.6345335913 -3.3619537841 -0.1868133776 0 -0.7847252333 0.625721944 1.1732749757 0 -4.871097709 -0.4228963651 0.7416327329 0 2.0451837131 -0.7914484596 0.1708467119 0 2.5251146784 -0.0493592867 -1.8947497159 0 4.0403127401 0.1863344577 -0.1133439847 0 3.7631529131 0.4136814417 -1.4608498168 0 -1.4148449087 2.2682477133 2.7417857372 0 -3.8638834573 3.1427697036 -0.9198188725 0 0.8682381683 -0.2617955602 -3.5854435379 0 5.503413084 0.4016052622 1.7525433342 0 -3.6552996235 -2.6992677612 -0.4725270612 0 0.4735122741 -3.7127758625 0.1726191951 0 -1.8419085597 -4.3763495515 -0.5069905433 0 -5.6340325466 -0.2805019268 -0.0279979312 0 -5.105072014 0.2779182721 1.5480284905 0 -4.9226309479 -1.4381595857 1.1313678694 0 4.4544903637 0.9213976879 -2.115252199 0 -2.1114818433 2.3414725073 3.5741161671 0 -1.654625557 3.0063361551 1.9735166583 0 -0.3890382734 2.4222015584 3.0797065589 0 -3.0057687436 3.5809382312 -0.4016201017 0 -3.609185933 2.9780349263 -1.9707029821 0 -4.7261792452 3.805704633 -0.8441750838 0 0.1071884573 0.2465587365 -2.990653366 0 0.7426141762 -1.3408130721 -3.477599009 0 0.7963618522 0.0277252338 -4.6322304225 0 4.7677693084 0.9160757709 2.3734395613 0 5.4955595271 -0.6616258677 1.9994509441 0 6.4956055125 0.8223139706 1.9056249293 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1831,-1.3849,1.0446;-1.5808,.9391,2.2161;.0928,1.3412,.7607;-4.2639,1.9223,-.2963;2.1876,.1436,-3.1783;5.2254,.6054,.357;-3.1946,1.0247,-.3214;1.6624,-.6744,-1.0891;3.1886,-.4152,.7205;-2.407,-1.104,.2496;-1.1066,-.7427,.6495;-.09,-1.6984,.5867;-2.6571,-2.4192,-.1571;-3.5045,-.1046,.1996;-.3432,-3.0023,.1842;-1.6345,-3.362,-.1868;-.7847,.6257,1.1733;-4.8711,-.4229,.7416;2.0452,-.7914,.1708;2.5251,-.0494,-1.8947;4.0403,.1863,-.1133;3.7632,.4137,-1.4608;-1.4148,2.2682,2.7418;-3.8639,3.1428,-.9198;.8682,-.2618,-3.5854;5.5034,.4016,1.7525;-3.6553,-2.6993,-.4725;.4735,-3.7128,.1726;-1.8419,-4.3764,-.507;-5.634,-.2805,-.028;-5.1051,.2779,1.548;-4.9226,-1.4382,1.1314;4.4545,.9214,-2.1153;-2.1115,2.3415,3.5741;-1.6546,3.0063,1.9735;-.389,2.4222,3.0797;-3.0058,3.5809,-.4016;-3.6092,2.978,-1.9707;-4.7262,3.8057,-.8442;.1072,.2466,-2.9907;.7426,-1.3408,-3.4776;.7964,.0277,-4.6322;4.7678,.9161,2.3734;5.4956,-.6616,1.9995;6.4956,.8223,1.9056; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyriminobac-methyl_E CONF49 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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0.3164195 0.1286995 0.1244695 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= 686 RedAO= T EigKep= 1.20D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.98D-07 NBFU= 684 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= 705 705 705 705 705 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.18970316808 -1275.18970316832 -0.000000000237 -1275.18970317 2 1.270278297304e+03 -7.851606996887e+03 2.870929277327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414550230 LenY= 1414042574 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 4.4251 280.18 0.0076 0.000 95 96 0.70030 -1275.02708370 2 Singlet-A 4.5849 270.42 0.0933 0.000 93 96 -0.22768 93 97 0.12205 94 96 0.56406 94 97 0.29785 3 Singlet-A 4.8079 257.87 0.0639 0.000 93 96 -0.39059 94 96 -0.31429 94 97 0.23039 95 97 0.40081 4 Singlet-A 4.8290 256.75 0.0173 0.000 93 96 0.28063 94 96 0.18267 94 97 -0.20318 95 97 0.57126 5 Singlet-A 5.1160 242.35 0.1009 0.000 88 96 -0.24407 88 97 -0.13720 89 96 -0.14875 90 96 0.13459 92 96 0.28761 93 96 0.23471 94 96 -0.12519 94 97 0.41853 6 Singlet-A 5.1449 240.98 0.0137 0.000 89 96 0.14241 91 96 0.13988 92 96 0.48897 92 97 0.14054 93 96 -0.30750 94 97 -0.24121 7 Singlet-A 5.2333 236.91 0.0222 0.000 89 96 0.60959 90 96 -0.12400 91 96 -0.17831 93 96 0.10158 94 97 0.13673 8 Singlet-A 5.3642 231.13 0.0241 0.000 88 97 -0.10593 90 96 0.33594 90 97 0.13618 92 96 -0.29844 92 97 0.15038 93 97 0.40238 94 97 -0.12364 95 99 0.10773 9 Singlet-A 5.4317 228.26 0.0690 0.000 90 96 -0.13415 91 96 0.49023 91 98 0.15183 92 98 -0.12138 94 97 0.10710 95 99 0.39039 10 Singlet-A 5.4843 226.07 0.0560 0.000 91 96 -0.40263 91 98 0.10741 92 96 0.10782 92 98 -0.21562 93 97 -0.11764 95 98 0.12149 95 99 0.43620 PT46358.500S Sat Sep 7 08:46:08 2024 -19.17246 -19.17236 -19.16988 -19.16276 -19.16274 -19.11297 -14.36333 -14.30653 -14.30587 -10.30792 -10.30191 -10.27662 -10.27652 -10.25307 -10.22680 -10.22581 -10.22033 -10.21947 -10.21887 -10.21024 -10.20599 -10.19532 -10.19233 -10.19029 -10.18035 -10.16908 -1.11412 -1.10688 -1.09733 -1.08698 -1.08460 -1.02493 -0.97541 -0.90597 -0.89139 -0.87032 -0.79956 -0.78895 -0.77348 -0.73970 -0.73594 -0.72962 -0.69739 -0.69241 -0.67692 -0.65055 -0.62869 -0.61674 -0.58790 -0.57200 -0.55712 -0.54983 -0.53920 -0.51890 -0.51750 -0.49680 -0.49427 -0.48825 -0.48720 -0.48242 -0.48052 -0.47308 -0.47124 -0.47079 -0.47019 -0.43897 -0.43843 -0.43471 -0.43203 -0.42833 -0.42620 -0.41508 -0.41087 -0.40252 -0.39579 -0.38265 -0.37997 -0.37809 -0.36963 -0.36428 -0.36391 -0.36034 -0.35737 -0.35290 -0.32351 -0.31221 -0.30591 -0.29374 -0.28678 -0.28451 -0.27577 -0.27066 -0.26094 -0.24443 -0.23686 -0.05453 -0.03765 -0.01029 -0.00758 -0.00369 0.00142 0.00538 0.01009 0.01507 0.01898 0.02171 0.02443 0.02758 0.03097 0.03543 0.04173 0.04210 0.04640 0.04882 0.05335 0.05470 0.05575 0.06023 0.06288 0.06449 0.06858 0.07566 0.07769 0.08500 0.08924 0.09080 0.09557 0.09838 0.10336 0.10703 0.10914 0.11043 0.11470 0.11687 0.12039 0.12481 0.12769 0.12894 0.13579 0.13699 0.14198 0.14511 0.14559 0.14821 0.15343 0.15468 0.15509 0.15692 0.16031 0.16161 0.16338 0.16691 0.17157 0.17495 0.17640 0.17940 0.17986 0.18394 0.18758 0.18968 0.19342 0.19469 0.19853 0.20186 0.20315 0.20522 0.20875 0.21032 0.21151 0.21523 0.21663 0.22287 0.22533 0.22789 0.22893 0.23180 0.23515 0.24462 0.24725 0.24871 0.25007 0.25414 0.25540 0.25920 0.26229 0.26536 0.26617 0.26985 0.27197 0.27312 0.27662 0.28120 0.28366 0.28824 0.29092 0.29258 0.29439 0.29838 0.30089 0.30636 0.30828 0.31180 0.31260 0.31689 0.32337 0.32360 0.32876 0.33093 0.33358 0.33915 0.34149 0.34417 0.34586 0.34926 0.35355 0.35410 0.35699 0.35931 0.36303 0.36584 0.36622 0.37284 0.37735 0.37992 0.38328 0.38608 0.39331 0.39919 0.40394 0.40863 0.41613 0.41756 0.43071 0.43315 0.43689 0.44297 0.44536 0.44910 0.45222 0.45294 0.45849 0.46330 0.46588 0.47357 0.47703 0.47967 0.48692 0.49316 0.49986 0.50375 0.50884 0.51560 0.52614 0.53019 0.53260 0.54267 0.55020 0.55389 0.55732 0.56460 0.57162 0.57769 0.58328 0.58393 0.59062 0.59393 0.59756 0.60390 0.61597 0.61986 0.62288 0.62672 0.63097 0.63751 0.63991 0.64380 0.65139 0.65464 0.65814 0.66475 0.66668 0.67567 0.68208 0.68878 0.69369 0.69939 0.70075 0.70523 0.71090 0.71423 0.71576 0.72007 0.72289 0.72760 0.73034 0.73864 0.74573 0.74896 0.75782 0.75908 0.76102 0.76712 0.77764 0.78137 0.78438 0.79633 0.80721 0.81436 0.81749 0.83092 0.83479 0.83607 0.84153 0.85294 0.85443 0.87629 0.88494 0.90360 0.91245 0.91517 0.92406 0.92612 0.94732 0.95108 0.95715 0.96431 0.96858 0.97768 0.98197 0.98903 0.99596 1.00772 1.01772 1.01902 1.02372 1.02628 1.02800 1.03870 1.04117 1.04737 1.05325 1.05891 1.06452 1.07797 1.08305 1.08688 1.09570 1.10466 1.10744 1.11804 1.12224 1.12683 1.13657 1.14959 1.15212 1.15717 1.17062 1.17852 1.19204 1.20418 1.20642 1.22191 1.23016 1.23974 1.24636 1.25842 1.26714 1.28233 1.28739 1.29533 1.29746 1.31095 1.32619 1.33322 1.34389 1.35186 1.35476 1.36425 1.37034 1.37464 1.38268 1.39051 1.39795 1.41762 1.42789 1.43977 1.44158 1.44803 1.45253 1.45814 1.46308 1.47106 1.47694 1.48010 1.49014 1.50508 1.51652 1.52104 1.52441 1.53838 1.54487 1.54793 1.55154 1.55542 1.55618 1.56490 1.56676 1.57516 1.58314 1.58647 1.59741 1.60422 1.60846 1.62216 1.62939 1.63341 1.63962 1.64454 1.65392 1.66372 1.66797 1.67406 1.68051 1.68348 1.69031 1.70118 1.70321 1.70779 1.71173 1.71975 1.72568 1.73098 1.74235 1.74757 1.75169 1.76810 1.77355 1.78794 1.79481 1.79766 1.80357 1.80981 1.81105 1.83355 1.84391 1.84867 1.87012 1.87383 1.88017 1.89935 1.90766 1.92426 1.93780 1.94248 1.95129 1.95360 1.96122 1.97447 1.98346 1.98716 1.99332 2.00294 2.00690 2.01512 2.02267 2.03305 2.03879 2.05558 2.06978 2.08170 2.09973 2.10651 2.11313 2.11479 2.11795 2.12489 2.13067 2.13560 2.14350 2.14827 2.16996 2.17882 2.20475 2.20958 2.21378 2.22473 2.24837 2.28444 2.30318 2.31208 2.32783 2.35032 2.36247 2.37171 2.37570 2.39526 2.41278 2.42364 2.42903 2.44142 2.44328 2.44725 2.45144 2.46381 2.47249 2.47580 2.49923 2.50397 2.51581 2.52504 2.53360 2.53522 2.53990 2.54268 2.54542 2.55384 2.55944 2.57115 2.58595 2.59369 2.61409 2.62106 2.63882 2.64290 2.66760 2.67144 2.67371 2.68778 2.69748 2.71184 2.72415 2.73618 2.74537 2.75268 2.76261 2.76646 2.76870 2.77498 2.77964 2.78657 2.79450 2.81178 2.81329 2.81946 2.83126 2.84138 2.84495 2.85402 2.86447 2.86869 2.87362 2.88365 2.89935 2.90303 2.91640 2.93160 2.95769 2.97280 2.99965 3.00826 3.01152 3.02054 3.03633 3.04786 3.05644 3.06427 3.07604 3.08719 3.10216 3.10820 3.12437 3.13392 3.14321 3.14815 3.15231 3.17962 3.19177 3.22387 3.22987 3.23900 3.24556 3.24780 3.25655 3.27115 3.31271 3.33002 3.35956 3.37202 3.38051 3.39237 3.40081 3.41251 3.44407 3.47334 3.49102 3.52730 3.56289 3.57451 3.58321 3.62945 3.67630 3.70019 3.71894 3.77521 3.77872 3.78195 3.78788 3.78823 3.80284 3.80593 3.81711 3.83563 3.85368 3.89469 3.90210 3.96565 3.99201 3.99435 4.00248 4.00535 4.02327 4.04678 4.06361 4.08514 4.08699 4.12935 4.14440 4.14793 4.20231 4.24812 4.29262 4.30389 4.31454 4.45609 4.47732 4.63255 4.70812 4.84850 4.92890 5.01837 5.02366 5.03175 5.12348 5.15494 5.20168 5.27345 5.31500 5.37417 5.40094 5.42230 5.47568 5.49532 5.63250 5.73620 5.75190 5.84006 5.91976 5.98721 23.58894 23.74881 23.86357 23.89769 23.90800 23.91790 23.92093 23.92637 23.93351 23.94047 23.95533 23.96304 23.98698 24.06917 24.07649 24.11336 24.17503 35.57429 35.66239 35.73385 49.91811 49.92723 49.94528 49.98769 50.01574 50.03807 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 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.050593 0.084520 -0.102938 0.155876 -0.177726 -0.173927 -0.304321 0.077092 -0.150583 0.560178 1.142310 -0.686523 -0.421894 -0.091803 0.396374 -0.217650 -1.084455 -0.758420 -0.521852 0.284714 0.200010 -0.381602 -0.143334 -0.226320 -0.193641 -0.216941 0.128603 0.131932 0.133794 0.179455 0.179348 0.155035 0.132208 0.150625 0.151615 0.166253 0.142308 0.148536 0.151243 0.170992 0.152496 0.153766 0.160315 0.157911 0.155829 -0.00000 3.0857 -0.5458 -0.3703 3.1554 -140.9720 -132.8480 -148.1424 -1.6495 5.7990 0.7201 -0.3179 7.8062 -7.4882 -1.6495 5.7990 0.7201 7.7955 31.0775 43.9171 20.3684 34.6934 -27.2882 15.0527 6.8714 -14.8450 20.5965 -8016.2629 -2242.4112 -2041.8573 -148.1821 208.9491 44.7213 -14.1628 116.3084 -23.4397 -1646.8642 -1643.1513 -678.8065 -2.9619 42.1266 37.8330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum pyriminobac-methyl_E CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.1897032 RMSD=6.172e-10 PG=C01 [X(C17H19N3O6)] 0 1.1831269196 -1.384877836 1.0445830268 0 -1.5808164923 0.9390677333 2.2161256633 0 0.0928110706 1.3411842913 0.7607283671 0 -4.263898233 1.9223363622 -0.2962663095 0 2.1875619746 0.1435721968 -3.1782877331 0 5.2254257314 0.6054383695 0.3570022798 0 -3.1946238139 1.0247049218 -0.3213990997 0 1.6624398786 -0.6744292806 -1.0891186862 0 3.1885630643 -0.4151605666 0.7205074941 0 -2.4070157136 -1.1039505197 0.2495962722 0 -1.1066200045 -0.7427370775 0.6495005918 0 -0.0900185365 -1.6983629054 0.586737478 0 -2.6571315977 -2.4192309648 -0.1570966863 0 -3.5045274937 -0.1045692035 0.1996284788 0 -0.3432493304 -3.0023165036 0.1841520826 0 -1.6345335913 -3.3619537841 -0.1868133776 0 -0.7847252333 0.625721944 1.1732749757 0 -4.871097709 -0.4228963651 0.7416327329 0 2.0451837131 -0.7914484596 0.1708467119 0 2.5251146784 -0.0493592867 -1.8947497159 0 4.0403127401 0.1863344577 -0.1133439847 0 3.7631529131 0.4136814417 -1.4608498168 0 -1.4148449087 2.2682477133 2.7417857372 0 -3.8638834573 3.1427697036 -0.9198188725 0 0.8682381683 -0.2617955602 -3.5854435379 0 5.503413084 0.4016052622 1.7525433342 0 -3.6552996235 -2.6992677612 -0.4725270612 0 0.4735122741 -3.7127758625 0.1726191951 0 -1.8419085597 -4.3763495515 -0.5069905433 0 -5.6340325466 -0.2805019268 -0.0279979312 0 -5.105072014 0.2779182721 1.5480284905 0 -4.9226309479 -1.4381595857 1.1313678694 0 4.4544903637 0.9213976879 -2.115252199 0 -2.1114818433 2.3414725073 3.5741161671 0 -1.654625557 3.0063361551 1.9735166583 0 -0.3890382734 2.4222015584 3.0797065589 0 -3.0057687436 3.5809382312 -0.4016201017 0 -3.609185933 2.9780349263 -1.9707029821 0 -4.7261792452 3.805704633 -0.8441750838 0 0.1071884573 0.2465587365 -2.990653366 0 0.7426141762 -1.3408130721 -3.477599009 0 0.7963618522 0.0277252338 -4.6322304225 0 4.7677693084 0.9160757709 2.3734395613 0 5.4955595271 -0.6616258677 1.9994509441 0 6.4956055125 0.8223139706 1.9056249293 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1831,-1.3849,1.0446;-1.5808,.9391,2.2161;.0928,1.3412,.7607;-4.2639,1.9223,-.2963;2.1876,.1436,-3.1783;5.2254,.6054,.357;-3.1946,1.0247,-.3214;1.6624,-.6744,-1.0891;3.1886,-.4152,.7205;-2.407,-1.104,.2496;-1.1066,-.7427,.6495;-.09,-1.6984,.5867;-2.6571,-2.4192,-.1571;-3.5045,-.1046,.1996;-.3432,-3.0023,.1842;-1.6345,-3.362,-.1868;-.7847,.6257,1.1733;-4.8711,-.4229,.7416;2.0452,-.7914,.1708;2.5251,-.0494,-1.8947;4.0403,.1863,-.1133;3.7632,.4137,-1.4608;-1.4148,2.2682,2.7418;-3.8639,3.1428,-.9198;.8682,-.2618,-3.5854;5.5034,.4016,1.7525;-3.6553,-2.6993,-.4725;.4735,-3.7128,.1726;-1.8419,-4.3764,-.507;-5.634,-.2805,-.028;-5.1051,.2779,1.548;-4.9226,-1.4382,1.1314;4.4545,.9214,-2.1153;-2.1115,2.3415,3.5741;-1.6546,3.0063,1.9735;-.389,2.4222,3.0797;-3.0058,3.5809,-.4016;-3.6092,2.978,-1.9707;-4.7262,3.8057,-.8442;.1072,.2466,-2.9907;.7426,-1.3408,-3.4776;.7964,.0277,-4.6322;4.7678,.9161,2.3734;5.4956,-.6616,1.9995;6.4956,.8223,1.9056; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyriminobac-methyl_E CONF49 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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8.709552 1.792501 1.791919 0.000000 C17H19N3O6 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 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2113,-.4071,-1.6355;1.7854,1.8864,-1.22;.0437,1.5569,.1725;4.3432,1.0061,1.4559;-2.4072,-1.446,2.6852;-5.1435,1.231,-.0142;3.2147,.3622,.9444;-1.7918,-.9854,.5129;-3.1621,.4007,-.8552;2.3233,-.98,-.7531;1.0835,-.3301,-.9008;.0007,-1.048,-1.4135;2.451,-2.3115,-1.1639;3.4816,-.298,-.1213;.1326,-2.3682,-1.8211;1.3656,-2.9995,-1.6965;.8965,1.1182,-.5573;4.8579,-.3864,-.7216;-2.0903,-.3308,-.5961;-2.6643,-.8446,1.5144;-4.0274,.5052,.1562;-3.8326,-.0983,1.398;1.7509,3.2883,-.8974;3.9857,1.6919,2.656;-1.1521,-2.138,2.814;-5.3341,1.8809,-1.2821;3.4019,-2.8174,-1.0451;-.7306,-2.8761,-2.2323;1.478,-4.0316,-2.0076;5.5717,-.7803,.0064;5.1977,.6205,-.9801;4.8663,-1.0022,-1.6194;-4.532,.0152,2.2116;2.5089,3.7506,-1.526;1.9859,3.4344,.159;.7653,3.7064,-1.107;3.1997,2.4282,2.4636;3.6452,.9875,3.4205;4.8954,2.1926,2.9884;-.3166,-1.4602,2.6298;-1.0948,-2.9728,2.1129;-1.1355,-2.5003,3.8403;-4.5216,2.581,-1.4847;-5.3828,1.1494,-2.0907;-6.2809,2.4096,-1.1872; 0.3164195 0.1286995 0.1244695 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= 1185 RedAO= T EigKep= 1.19D-06 NBF= 1185 NBsUse= 1180 1.00D-06 EigRej= 9.25D-07 NBFU= 1180 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= 1310 1310 1310 1310 1310 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.19508109180 -1275.28265695549 -0.087575863690 -1275.28262227369 0.000034681803 -1275.28313601420 -0.000513740507 -1275.28321086848 -0.000074854288 -1275.28322120869 -0.000010340203 -1275.28322196814 -0.000000759447 -1275.28322206217 -0.000000094037 -1275.28322207494 -0.000000012763 -1275.28322207543 -0.000000000491 -1275.28322207575 -0.000000000320 -1275.28322207543 0.000000000317 -1275.28322208 12 1.269843754119e+03 -7.851702532702e+03 2.871365837420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411958154 LenY= 1410158532 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. PT40218S Sat Sep 7 10:10:16 2024 -19.17253 -19.17183 -19.16943 -19.16256 -19.16254 -19.11089 -14.36250 -14.30372 -14.30324 -10.30445 -10.29839 -10.27353 -10.27346 -10.25092 -10.22476 -10.22323 -10.21789 -10.21725 -10.21660 -10.20859 -10.20401 -10.19345 -10.19042 -10.18826 -10.17910 -10.16627 -1.11019 -1.10308 -1.09386 -1.08373 -1.08142 -1.02095 -0.97103 -0.90331 -0.88729 -0.86769 -0.79652 -0.78665 -0.77113 -0.73797 -0.73366 -0.72750 -0.69510 -0.69041 -0.67390 -0.64859 -0.62599 -0.61450 -0.58561 -0.57020 -0.55441 -0.54802 -0.53728 -0.51716 -0.51503 -0.49501 -0.49268 -0.48713 -0.48607 -0.48089 -0.47895 -0.47195 -0.47013 -0.46933 -0.46913 -0.43775 -0.43731 -0.43367 -0.43101 -0.42712 -0.42465 -0.41336 -0.40982 -0.40083 -0.39435 -0.38187 -0.37864 -0.37742 -0.36850 -0.36324 -0.36297 -0.35967 -0.35720 -0.35282 -0.32193 -0.31165 -0.30541 -0.29261 -0.28627 -0.28389 -0.27468 -0.26948 -0.26003 -0.24387 -0.23595 -0.05426 -0.03711 -0.00904 -0.00616 -0.00459 0.00167 0.00530 0.00910 0.01420 0.01817 0.02131 0.02444 0.02688 0.03025 0.03457 0.04056 0.04092 0.04572 0.04796 0.05232 0.05352 0.05480 0.05878 0.06168 0.06325 0.06732 0.07425 0.07650 0.08325 0.08754 0.08914 0.09326 0.09632 0.10200 0.10463 0.10752 0.10923 0.11254 0.11430 0.11916 0.12274 0.12426 0.12687 0.13380 0.13678 0.13925 0.14195 0.14444 0.14605 0.15021 0.15084 0.15239 0.15374 0.15655 0.15848 0.16016 0.16449 0.16952 0.17061 0.17218 0.17618 0.17697 0.18018 0.18442 0.18588 0.18824 0.19182 0.19339 0.19537 0.19773 0.19975 0.20480 0.20501 0.20693 0.21018 0.21110 0.21825 0.21986 0.22125 0.22268 0.22752 0.23287 0.23752 0.23947 0.24154 0.24396 0.24787 0.24972 0.25414 0.25477 0.25581 0.26025 0.26312 0.26470 0.26566 0.26690 0.27081 0.27750 0.27863 0.27929 0.28104 0.28245 0.29010 0.29337 0.29654 0.29750 0.29997 0.30207 0.30619 0.30855 0.31168 0.31289 0.31758 0.31817 0.32148 0.32201 0.32644 0.32780 0.33175 0.33491 0.33759 0.33840 0.34164 0.34492 0.34620 0.35213 0.35357 0.35508 0.35612 0.36033 0.36558 0.36752 0.36890 0.37082 0.37661 0.38275 0.38519 0.38742 0.38958 0.39811 0.40237 0.40575 0.40790 0.41029 0.41324 0.41700 0.42140 0.42598 0.42793 0.42932 0.43223 0.43466 0.43748 0.44419 0.44605 0.44726 0.45141 0.45471 0.46170 0.46377 0.46519 0.47107 0.47403 0.47877 0.48082 0.48327 0.48397 0.48626 0.49179 0.49277 0.49884 0.50025 0.50514 0.50819 0.51110 0.51327 0.51665 0.52132 0.52747 0.52907 0.53137 0.54014 0.54342 0.54530 0.54762 0.55550 0.55833 0.56265 0.56443 0.56955 0.57309 0.57517 0.58115 0.58435 0.58858 0.59421 0.59873 0.60096 0.60599 0.60814 0.61394 0.61762 0.62303 0.62550 0.62903 0.63295 0.64161 0.64465 0.64638 0.65084 0.65287 0.65679 0.65922 0.66271 0.66708 0.66788 0.67034 0.67445 0.67933 0.68517 0.68795 0.69145 0.69522 0.70020 0.70251 0.70850 0.70920 0.71185 0.71784 0.72309 0.72364 0.72616 0.72987 0.73083 0.73966 0.74426 0.74653 0.75249 0.75770 0.75884 0.76365 0.76941 0.77049 0.77450 0.77758 0.78194 0.78601 0.78952 0.79340 0.79542 0.80343 0.80601 0.80786 0.81132 0.81417 0.82175 0.82381 0.82785 0.83412 0.83729 0.84047 0.84608 0.85252 0.85416 0.86441 0.86821 0.87102 0.87551 0.87756 0.88360 0.88439 0.89159 0.89679 0.90104 0.90252 0.90906 0.91654 0.92308 0.93229 0.93333 0.93441 0.94339 0.94918 0.95193 0.95788 0.96343 0.96976 0.97385 0.98005 0.98224 0.98745 0.99165 0.99468 0.99634 0.99953 1.00558 1.01218 1.01910 1.01956 1.02320 1.02506 1.03312 1.03591 1.04029 1.04597 1.05221 1.05510 1.05814 1.06104 1.06356 1.06766 1.07004 1.07568 1.07912 1.08457 1.08649 1.09879 1.10115 1.10176 1.10544 1.10797 1.11546 1.11644 1.12005 1.12757 1.13127 1.13307 1.13453 1.14079 1.14812 1.15044 1.15873 1.16204 1.16586 1.16834 1.17364 1.17508 1.18042 1.18515 1.19323 1.19792 1.20149 1.20490 1.20626 1.21197 1.21651 1.22191 1.22614 1.23083 1.23265 1.23630 1.23779 1.23963 1.24442 1.24586 1.24940 1.25558 1.25867 1.26142 1.26650 1.26957 1.27365 1.28184 1.28490 1.28907 1.29186 1.29442 1.30278 1.30751 1.31158 1.31760 1.32090 1.32442 1.32868 1.33550 1.33888 1.34182 1.34628 1.35152 1.35368 1.36193 1.36720 1.36730 1.37291 1.37459 1.37769 1.38757 1.39233 1.39386 1.40007 1.40565 1.40840 1.41531 1.41831 1.42549 1.42646 1.43128 1.43578 1.44618 1.45176 1.46068 1.46401 1.47040 1.47160 1.47672 1.48109 1.48501 1.48755 1.49155 1.49705 1.50600 1.51004 1.51564 1.51788 1.52439 1.53858 1.54371 1.54919 1.55215 1.55601 1.56261 1.56756 1.56994 1.57782 1.58796 1.59122 1.59801 1.60715 1.61875 1.62897 1.63452 1.63678 1.64624 1.64787 1.65602 1.66197 1.67273 1.67738 1.68096 1.69503 1.70021 1.71264 1.72229 1.73277 1.74040 1.74845 1.76355 1.76739 1.78069 1.78711 1.79619 1.79825 1.81431 1.82211 1.82575 1.82756 1.83534 1.84353 1.84711 1.85992 1.87359 1.87996 1.88908 1.90206 1.90879 1.92871 1.93080 1.93689 1.94062 1.94850 1.95370 1.96001 1.96707 1.96942 1.97028 1.97438 1.97678 1.98473 1.99348 1.99477 2.00200 2.00761 2.01779 2.02254 2.02718 2.03939 2.04810 2.05028 2.05431 2.06123 2.06799 2.07253 2.08977 2.09418 2.09987 2.10062 2.10757 2.11275 2.12040 2.12582 2.12972 2.13531 2.13845 2.14367 2.16326 2.16636 2.17420 2.18463 2.19156 2.19611 2.20187 2.20757 2.22073 2.22543 2.23574 2.24318 2.25582 2.25895 2.27876 2.28620 2.29326 2.31226 2.31704 2.32496 2.33330 2.35561 2.35996 2.37291 2.38122 2.40213 2.40642 2.42287 2.43236 2.44015 2.45209 2.48306 2.48845 2.49967 2.51925 2.53951 2.54274 2.55051 2.56551 2.57292 2.58621 2.59755 2.60832 2.61494 2.63269 2.64691 2.66111 2.66272 2.69172 2.70072 2.70763 2.71480 2.73935 2.74486 2.75217 2.76204 2.76830 2.77810 2.78313 2.78760 2.79148 2.79988 2.81555 2.82015 2.82463 2.83390 2.84112 2.85047 2.86503 2.87156 2.87353 2.88018 2.88492 2.89588 2.89870 2.90294 2.91173 2.91567 2.92095 2.92192 2.92703 2.93026 2.93522 2.93697 2.93939 2.94672 2.95017 2.95757 2.96377 2.96885 2.97443 2.97930 2.98985 2.99345 2.99759 3.00500 3.00633 3.00999 3.01359 3.02308 3.03154 3.03586 3.04678 3.04925 3.05609 3.06159 3.06555 3.07708 3.08909 3.09875 3.10671 3.10778 3.11690 3.12128 3.12875 3.13214 3.14067 3.14346 3.14623 3.16146 3.16959 3.18164 3.19085 3.20226 3.21443 3.22193 3.22769 3.23493 3.24434 3.24831 3.25896 3.27156 3.27804 3.28433 3.28802 3.29408 3.30464 3.30776 3.30873 3.32085 3.32639 3.33326 3.33647 3.34002 3.35002 3.36144 3.36553 3.37053 3.37381 3.37685 3.38174 3.39407 3.39703 3.40296 3.41990 3.43108 3.43478 3.43751 3.44571 3.45187 3.45841 3.46062 3.47320 3.48342 3.48721 3.49568 3.50447 3.51259 3.51899 3.52397 3.52787 3.53706 3.54577 3.55043 3.55461 3.56446 3.57068 3.57940 3.58508 3.59378 3.59678 3.59967 3.60606 3.61271 3.61639 3.61986 3.62968 3.63710 3.64017 3.64720 3.65291 3.66289 3.67787 3.68283 3.69014 3.69869 3.70732 3.72253 3.72957 3.75070 3.75897 3.76072 3.76783 3.78132 3.79302 3.80339 3.80845 3.81974 3.82190 3.82603 3.83135 3.83577 3.84552 3.85361 3.86315 3.87413 3.88101 3.89184 3.90027 3.90993 3.91767 3.93128 3.94478 3.95386 3.96246 3.97842 3.98539 3.99568 4.00510 4.00995 4.02538 4.03148 4.04315 4.06396 4.08278 4.10839 4.10915 4.12304 4.13147 4.14994 4.17313 4.17826 4.18935 4.20096 4.21196 4.21394 4.22546 4.23032 4.23777 4.24547 4.24677 4.26030 4.26530 4.26765 4.27281 4.27752 4.28461 4.28788 4.29966 4.30354 4.30928 4.31848 4.32879 4.33349 4.33810 4.34247 4.35106 4.35508 4.36328 4.36790 4.37117 4.37574 4.37910 4.38971 4.39390 4.40285 4.41146 4.41253 4.41824 4.42396 4.43264 4.43587 4.44837 4.45710 4.47085 4.47324 4.48231 4.48545 4.48982 4.49416 4.50154 4.51637 4.51915 4.52373 4.52899 4.53654 4.53899 4.55152 4.55638 4.56353 4.58166 4.58950 4.59881 4.60578 4.60839 4.61624 4.63657 4.64274 4.66678 4.69431 4.70181 4.71190 4.72049 4.74604 4.74986 4.76492 4.77608 4.78454 4.80116 4.81805 4.85719 4.86551 4.89615 4.92232 4.95024 4.99070 5.00334 5.02437 5.04741 5.06779 5.07955 5.09924 5.11481 5.12597 5.14533 5.14971 5.16898 5.17806 5.19621 5.20611 5.23472 5.24713 5.27566 5.28675 5.30008 5.32585 5.34898 5.35192 5.36955 5.38155 5.40081 5.42704 5.43315 5.45367 5.46723 5.48778 5.49848 5.52968 5.53870 5.54333 5.55103 5.58003 5.60078 5.60943 5.63043 5.64366 5.65426 5.65982 5.67207 5.68668 5.68994 5.69808 5.70003 5.71994 5.73985 5.74949 5.76378 5.77364 5.79126 5.79873 5.80879 5.82513 5.84329 5.85786 5.86345 5.86607 5.87441 5.87913 5.89568 5.90245 5.91595 5.93353 5.94034 5.94802 5.96180 5.96552 5.98021 5.99090 6.00737 6.02000 6.03580 6.09576 6.14243 6.15792 6.29139 6.30933 6.36237 6.39146 6.39951 6.40551 6.42752 6.49075 6.49427 6.54150 6.59492 6.61500 6.62814 6.78963 6.87398 6.93930 6.95494 6.96096 6.99107 7.04522 7.10985 7.15695 7.15901 7.17373 7.18329 7.19746 7.20411 7.26110 7.27235 7.28071 7.28194 7.28500 7.28909 7.31257 7.33094 7.33739 7.34965 7.35382 7.36023 7.36273 7.37462 7.38025 7.39311 7.39698 7.41070 7.42595 7.44346 7.46712 7.47345 7.47861 7.49496 7.50533 7.51375 7.53357 7.55799 7.57514 7.58850 7.60468 7.61886 7.63722 7.65624 7.68099 7.70290 7.71551 7.75658 7.77198 7.84627 7.87264 7.90659 7.91629 7.94459 7.94912 7.95331 7.95803 7.96322 7.96661 7.97009 7.97912 7.98168 7.98755 7.99189 8.01959 8.05561 8.06768 8.10155 8.10824 8.12853 8.16276 8.16705 8.17909 8.19950 8.25132 8.28702 8.29235 8.32776 8.36084 8.38950 8.41502 8.45172 8.49137 8.52642 8.55810 8.64629 8.69624 8.91496 9.39290 10.38575 10.42510 10.47915 10.49662 10.59303 10.63546 10.66797 10.73704 10.75291 11.10436 11.10971 11.23922 11.26686 11.37621 11.73461 14.41965 14.42119 14.43391 14.46051 14.47045 14.47960 14.48313 14.49350 14.49803 14.49923 14.50834 14.53189 14.53928 14.55092 14.55631 14.56971 14.66803 14.73479 14.82306 14.87476 14.96286 15.00457 15.03402 15.07191 15.10287 15.11424 15.12737 15.17514 15.17786 15.26431 24.10580 24.30617 24.31084 24.31194 24.31730 24.41487 24.63250 24.96010 24.98140 25.11309 25.15180 25.25196 25.25434 25.37815 25.39996 25.60520 25.78717 36.27589 36.36158 36.46541 50.23915 50.27520 50.27603 50.27979 50.33982 50.54733 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 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.735619 -0.416406 -0.643888 -0.327253 -0.669835 -0.655342 -0.597209 -0.805268 -1.024010 0.506551 -0.010659 0.378944 -0.490707 0.544331 -0.085316 -0.099018 0.530039 -0.358980 0.825831 1.068198 1.029293 -0.491542 -0.079894 -0.099491 -0.118932 -0.085260 0.140786 0.144915 0.136234 0.163828 0.164906 0.155115 0.143282 0.142341 0.154341 0.159356 0.156174 0.145245 0.137856 0.193682 0.161215 0.141419 0.165274 0.162913 0.142558 -0.00000 3.0132 -0.5577 -0.3837 3.0883 -139.9224 -133.4164 -147.4991 -1.5388 5.0123 0.5692 0.3569 6.8629 -7.2199 -1.5388 5.0123 0.5692 6.5713 30.1732 42.7371 19.0374 34.4903 -24.3998 13.3241 6.3207 -14.0869 19.4079 -7969.3861 -2254.7109 -2036.7071 -142.1293 193.8865 44.4482 -14.5426 106.3066 -25.8331 -1648.1600 -1642.5479 -681.5414 -2.6218 38.0670 38.8945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 ALCAMI 2024-09-07T00:00:00.000 0 Single Point pyriminobac-methyl_E CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2832221 RMSD=3.777e-09 Dipole=-1.1981753,-0.1827995,0.0850323 Quadrupole=0.6753391,2.2384068,-2.9137458,-0.7257874,3.8176412,4.5557282 PG=C01 [X(C17H19N3O6)] 0 1.1831269196 -1.384877836 1.0445830268 0 -1.5808164923 0.9390677333 2.2161256633 0 0.0928110706 1.3411842913 0.7607283671 0 -4.263898233 1.9223363622 -0.2962663095 0 2.1875619746 0.1435721968 -3.1782877331 0 5.2254257314 0.6054383695 0.3570022798 0 -3.1946238139 1.0247049218 -0.3213990997 0 1.6624398786 -0.6744292806 -1.0891186862 0 3.1885630643 -0.4151605666 0.7205074941 0 -2.4070157136 -1.1039505197 0.2495962722 0 -1.1066200045 -0.7427370775 0.6495005918 0 -0.0900185365 -1.6983629054 0.586737478 0 -2.6571315977 -2.4192309648 -0.1570966863 0 -3.5045274937 -0.1045692035 0.1996284788 0 -0.3432493304 -3.0023165036 0.1841520826 0 -1.6345335913 -3.3619537841 -0.1868133776 0 -0.7847252333 0.625721944 1.1732749757 0 -4.871097709 -0.4228963651 0.7416327329 0 2.0451837131 -0.7914484596 0.1708467119 0 2.5251146784 -0.0493592867 -1.8947497159 0 4.0403127401 0.1863344577 -0.1133439847 0 3.7631529131 0.4136814417 -1.4608498168 0 -1.4148449087 2.2682477133 2.7417857372 0 -3.8638834573 3.1427697036 -0.9198188725 0 0.8682381683 -0.2617955602 -3.5854435379 0 5.503413084 0.4016052622 1.7525433342 0 -3.6552996235 -2.6992677612 -0.4725270612 0 0.4735122741 -3.7127758625 0.1726191951 0 -1.8419085597 -4.3763495515 -0.5069905433 0 -5.6340325466 -0.2805019268 -0.0279979312 0 -5.105072014 0.2779182721 1.5480284905 0 -4.9226309479 -1.4381595857 1.1313678694 0 4.4544903637 0.9213976879 -2.115252199 0 -2.1114818433 2.3414725073 3.5741161671 0 -1.654625557 3.0063361551 1.9735166583 0 -0.3890382734 2.4222015584 3.0797065589 0 -3.0057687436 3.5809382312 -0.4016201017 0 -3.609185933 2.9780349263 -1.9707029821 0 -4.7261792452 3.805704633 -0.8441750838 0 0.1071884573 0.2465587365 -2.990653366 0 0.7426141762 -1.3408130721 -3.477599009 0 0.7963618522 0.0277252338 -4.6322304225 0 4.7677693084 0.9160757709 2.3734395613 0 5.4955595271 -0.6616258677 1.9994509441 0 6.4956055125 0.8223139706 1.9056249293