Gaussian 16 GINC-DEPAZ07 APULGAR Optimization pyriminobac_methyl_Z CONF44 water EM64L-G16RevC.01 27-Jun-2022 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 scrf=(smd,Solvent=Water) 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:1.1737,-.3422,1.2356;-1.6508,1.6993,1.6774;-.4585,1.6383,-.2153;-4.7318,1.1952,-.5701;5.0871,1.382,-.1954;2.71,-1.5451,-2.9004;-3.5433,.5864,-.3212;3.0966,.5186,.5382;1.884,-.9634,-.8466;-2.3552,-1.1101,.7286;-1.1499,-.4014,.8035;.0284,-1.0881,1.0518;-2.3301,-2.4913,.8998;-3.6361,-.4376,.4333;.0524,-2.46,1.2259;-1.1396,-3.1587,1.1425;-1.063,1.0838,.6701;-4.9033,-.9962,.9929;2.0846,-.2688,.247;4.0301,.6116,-.4006;2.8321,-.8635,-1.7723;3.9574,-.0712,-1.6077;-1.6721,3.1292,1.6534;-4.537,2.3336,-1.392;5.1826,2.1217,1.0189;1.5652,-2.3765,-3.0843;-3.2486,-3.059,.8357;.9842,-2.9674,1.4379;-1.1421,-4.2324,1.2705;-5.3517,-1.7097,.2982;-5.6408,-.2193,1.1826;-4.7168,-1.5211,1.9273;4.7256,.0079,-2.3629;-2.2042,3.4321,2.549;-2.2008,3.4991,.7759;-.6652,3.5423,1.6758;-3.8356,3.0412,-.9424;-4.1792,2.0574,-2.3862;-5.5112,2.8101,-1.4851;4.3536,2.8195,1.1324;6.1113,2.6814,.9477;5.2264,1.4677,1.889;1.6876,-2.8285,-4.0646;1.5137,-3.1631,-2.3323;.6408,-1.8006,-3.0686; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3967504/Gau-776.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3967504/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_be #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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_Z CONF44 water 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 1.3791 1.3463 1.3187 1.4303 1.207 1.3584 1.4175 1.3239 1.4251 1.3237 1.4267 1.2754 1.3149 1.3272 1.311 1.3288 1.4002 1.392 1.4766 1.3862 1.4937 1.3831 1.3862 1.0817 1.4937 1.3842 1.0819 1.0813 1.0922 1.0879 1.0878 1.3887 1.3861 1.0801 1.0849 1.0892 1.0885 1.0931 1.0922 1.0885 1.0895 1.0866 1.0894 1.0864 1.0895 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 119.5722 117.4158 110.234 119.182 118.9436 113.8635 115.2528 115.5966 118.6933 121.7958 119.4837 119.3764 123.2668 117.3297 117.5066 120.3504 121.9158 120.9775 119.8793 119.1413 114.891 125.7124 119.3845 118.5611 120.3167 121.1151 120.4738 119.7858 119.7402 124.6868 111.7124 123.4692 110.7514 111.9201 110.902 107.4055 107.5573 108.1241 112.9996 118.6936 128.3048 119.5198 117.5531 122.9269 119.2819 118.0649 122.653 115.2633 122.3104 122.426 105.8162 111.1138 111.4268 109.3967 109.3163 109.6779 111.6929 111.701 106.1434 109.1426 109.0358 109.0291 111.7281 105.5952 111.8154 109.0993 109.3832 109.1022 105.5681 111.6971 111.7794 109.1323 109.1784 109.3729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -104.16 81.212 177.3566 -3.1119 5.7511 -178.3056 179.2641 60.6178 -62.0183 178.9028 -57.0251 65.5326 -175.7481 -1.5347 178.613 -60.5148 -178.9998 62.4651 -0.4618 179.4192 -179.7487 -61.2571 61.6604 -179.477 1.8014 179.2611 -0.2153 -179.9927 -0.1488 -178.8948 0.5557 179.3311 -0.5441 -0.3433 -178.3976 -178.4377 3.5081 0.1181 -179.3716 178.2575 -1.2322 31.2463 -149.9451 -146.8334 31.9753 -174.3819 0.1565 3.7868 178.3252 66.5167 -117.482 -111.5747 64.4266 174.6471 -4.3977 0.2611 -178.7836 0.3047 -179.873 179.7981 -0.3796 87.8284 -31.9918 -152.8302 -90.8406 149.3392 28.5008 -0.4891 179.6884 178.5477 -1.2748 179.9753 0.166 0.1285 -179.6808 -179.6378 0.1713 0.2388 -179.952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2421.3662334856 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= 1.38D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 9.47D-07 NBFU= 683 Berny optimization. local minimum Step number 22 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00399 0.00538 0.01145 0.01217 0.01297 0.01360 0.01428 0.01568 0.01825 0.01876 0.02043 0.02233 0.02245 0.02255 0.02281 0.02288 0.02305 0.02312 0.02323 0.02444 0.02509 0.02558 0.02664 0.02716 0.02729 0.02820 0.02876 0.03158 0.04226 0.04303 0.06344 0.07173 0.07607 0.10152 0.10170 0.10215 0.10283 0.10759 0.10772 0.10774 0.10783 0.15363 0.15867 0.15914 0.15983 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16016 0.16022 0.16023 0.16064 0.16088 0.16144 0.16334 0.22035 0.23353 0.23507 0.24036 0.24439 0.24644 0.24785 0.24938 0.24982 0.24997 0.25001 0.25009 0.25011 0.25052 0.25066 0.25392 0.25650 0.26181 0.26779 0.28506 0.31732 0.33038 0.33883 0.34037 0.34571 0.34605 0.34630 0.34873 0.34877 0.34888 0.34903 0.34942 0.34969 0.34992 0.35152 0.35220 0.35320 0.35375 0.35529 0.35767 0.35830 0.35929 0.36029 0.37684 0.41180 0.41593 0.42071 0.43015 0.44103 0.44959 0.45652 0.46848 0.47515 0.48081 0.48519 0.48970 0.49992 0.54569 0.56377 0.56456 0.60045 0.60278 0.61024 0.61866 0.63526 0.63690 0.80449 0.99349 -8.59282648e-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 2.64473 2.58256 2.52585 2.74176 2.29771 2.64725 2.71220 2.53847 2.73209 2.53838 2.73370 2.42637 2.50578 2.52820 2.49751 2.53179 2.66271 2.64462 2.80543 2.63527 2.82968 2.62026 2.63051 2.04661 2.83497 2.63016 2.04597 2.04706 2.06651 2.06725 2.05622 2.63183 2.62584 2.04052 2.05434 2.06197 2.06005 2.06642 2.06584 2.05994 2.06097 2.05613 2.06101 2.05602 2.06090 2.06084 2.07345 2.03191 1.91153 2.07427 2.07004 1.95771 2.00373 2.00979 2.07729 2.11612 2.08922 2.07694 2.13543 2.07066 2.06997 2.08011 2.12833 2.10873 2.08640 2.08792 2.00955 2.16217 2.11143 2.07447 2.08299 2.12571 2.10028 2.09245 2.09045 2.16258 1.95147 2.16839 1.93005 1.90531 1.94863 1.86958 1.90812 1.90022 1.96977 2.06891 2.24447 2.08743 2.04651 2.14925 2.08305 2.05560 2.14453 2.01455 2.13330 2.13534 1.83666 1.91311 1.92446 1.93071 1.93113 1.92596 1.92997 1.93332 1.83980 1.92217 1.91886 1.91823 1.93185 1.82974 1.93147 1.92319 1.92288 1.92293 1.82944 1.93146 1.93158 1.92340 1.92367 1.92253 -1.67970 1.56477 3.05918 -0.09076 0.13279 -3.04874 3.11557 1.03895 -1.08465 3.07496 -1.07483 1.06120 3.13528 -0.00309 3.13661 -1.06345 -3.13682 1.07350 0.00695 -3.13618 3.13622 -1.07372 1.06259 -3.10774 0.02515 -3.14123 0.00975 3.13823 -0.00136 3.13913 -0.01230 -3.13665 0.00656 0.02352 -3.09899 -3.08229 0.07839 -0.01000 -3.13384 3.09637 -0.02748 0.71070 -2.42246 -2.39487 0.75516 -3.06467 -0.02893 0.05855 3.09429 1.03363 -2.14805 -2.08894 1.01256 3.05488 -0.08230 0.01974 -3.11744 0.00082 -3.13822 3.12466 -0.01439 1.05491 -0.99772 -3.09955 -2.09587 2.13467 0.03284 -0.00536 3.13369 3.13170 -0.01243 3.14063 -0.00195 -0.00293 3.13767 -3.13984 0.00275 0.00016 -3.14044 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -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 -0.00001 0.00000 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-0.00005 -0.00005 -0.00005 -0.00005 0.00000 0.00006 0.00007 0.00007 -0.00009 0.00002 0.00011 -0.00004 0.00006 -0.00005 -0.00006 0.00009 -0.00001 -0.00007 -0.00000 0.00007 -0.00009 -0.00002 -0.00001 -0.00002 0.00008 0.00006 -0.00001 -0.00011 -0.00009 -0.00020 0.00001 0.00001 -0.00006 -0.00006 -0.00019 -0.00030 -0.00012 -0.00024 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00000 -0.00006 -0.00007 -0.00007 0.00005 0.00004 0.00005 -0.00000 0.00003 -0.00000 0.00002 -0.00004 -0.00007 0.00007 0.00005 -0.00006 -0.00004 -0.00001 0.00002 2.64473 2.58257 2.52585 2.74176 2.29771 2.64725 2.71221 2.53847 2.73209 2.53838 2.73371 2.42638 2.50577 2.52819 2.49751 2.53178 2.66272 2.64462 2.80543 2.63525 2.82967 2.62026 2.63051 2.04660 2.83497 2.63016 2.04597 2.04706 2.06650 2.06724 2.05622 2.63183 2.62584 2.04052 2.05434 2.06197 2.06004 2.06642 2.06584 2.05993 2.06097 2.05613 2.06101 2.05602 2.06089 2.06083 2.07344 2.03190 1.91154 2.07425 2.07003 1.95778 2.00373 2.00978 2.07729 2.11612 2.08923 2.07694 2.13543 2.07066 2.06996 2.08011 2.12833 2.10873 2.08640 2.08792 2.00954 2.16221 2.11140 2.07447 2.08299 2.12572 2.10028 2.09245 2.09045 2.16259 1.95144 2.16840 1.93006 1.90532 1.94864 1.86958 1.90812 1.90021 1.96976 2.06891 2.24448 2.08742 2.04651 2.14925 2.08304 2.05560 2.14454 2.01454 2.13330 2.13534 1.83665 1.91311 1.92446 1.93071 1.93113 1.92596 1.92997 1.93332 1.83979 1.92217 1.91886 1.91823 1.93184 1.82974 1.93147 1.92319 1.92289 1.92293 1.82944 1.93146 1.93157 1.92340 1.92367 1.92253 -1.67965 1.56482 3.05907 -0.09074 0.13283 -3.04882 3.11553 1.03891 -1.08469 3.07510 -1.07487 1.06116 3.13524 -0.00314 3.13667 -1.06351 -3.13687 1.07345 0.00690 -3.13617 3.13628 -1.07365 1.06266 -3.10783 0.02516 -3.14111 0.00971 3.13829 -0.00141 3.13907 -0.01221 -3.13667 0.00649 0.02352 -3.09892 -3.08238 0.07837 -0.01000 -3.13387 3.09645 -0.02742 0.71069 -2.42258 -2.39496 0.75496 -3.06465 -0.02892 0.05850 3.09423 1.03345 -2.14835 -2.08906 1.01233 3.05487 -0.08231 0.01973 -3.11744 0.00083 -3.13824 3.12468 -0.01439 1.05485 -0.99780 -3.09962 -2.09582 2.13472 0.03289 -0.00536 3.13371 3.13170 -0.01241 3.14059 -0.00202 -0.00286 3.13772 -3.13990 0.00271 0.00015 -3.14042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000004 0.000606 0.000146 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.213398e-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 1.3995 1.3666 1.3366 1.4509 1.2159 1.4009 1.4352 1.3433 1.4458 1.3433 1.4466 1.284 1.326 1.3379 1.3216 1.3398 1.409 1.3995 1.4846 1.3945 1.4974 1.3866 1.392 1.083 1.5002 1.3918 1.0827 1.0833 1.0935 1.0939 1.0881 1.3927 1.3895 1.0798 1.0871 1.0911 1.0901 1.0935 1.0932 1.0901 1.0906 1.0881 1.0906 1.088 1.0906 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 118.7999 116.42 109.5227 118.847 118.6047 112.1684 114.8054 115.1522 119.0202 121.2449 119.7033 118.9999 122.3512 118.6401 118.6004 119.1813 121.9442 120.8214 119.5418 119.6291 115.1387 123.8835 120.9759 118.8587 119.3465 121.7943 120.3374 119.8886 119.7738 123.907 111.8108 124.2396 110.5836 109.1662 111.6485 107.1188 109.3274 108.8745 112.8594 118.5396 128.5989 119.6009 117.2563 123.1427 119.3498 117.7775 122.8727 115.4251 122.2289 122.346 105.2327 109.6134 110.2636 110.6213 110.6455 110.3492 110.5789 110.7713 105.4126 110.1323 109.9427 109.9065 110.687 104.8365 110.6651 110.1905 110.173 110.1755 104.8194 110.6643 110.6712 110.2027 110.2184 110.1527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -96.2399 89.6545 175.2779 -5.2003 7.6083 -174.6798 178.509 59.5272 -62.146 176.1823 -61.5834 60.802 179.638 -0.1769 179.7146 -60.9313 -179.7265 61.5072 0.3983 -179.6898 179.6921 -61.5197 60.8818 -178.0604 1.4407 -179.979 0.5585 179.8071 -0.0777 179.8591 -0.7047 -179.7171 0.3757 1.3475 -177.5589 -176.6022 4.4915 -0.5728 -179.5561 177.4091 -1.5742 40.7201 -138.7969 -137.2158 43.2673 -175.5924 -1.6577 3.3549 177.2896 59.2229 -123.0742 -119.6873 58.0157 175.0315 -4.7154 1.131 -178.616 0.0472 -179.8068 179.0296 -0.8244 60.4421 -57.1654 -177.5914 -120.0847 122.3079 1.8818 -0.3071 179.5471 179.4334 -0.7124 179.9449 -0.112 -0.1677 179.7754 -179.8995 0.1575 0.0092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0448590253 PCM SMD-Coulomb. 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1.790499 1.790601 0.000000 6.603825 3.795415 3.897374 2.087812 9.051106 7.713885 2.595882 7.572293 6.777952 4.775525 4.811817 6.106067 6.060729 3.768564 7.157301 7.128683 3.913295 4.536801 6.879789 8.143030 7.420488 8.116894 3.456115 1.093504 9.417684 7.364564 6.382021 8.139291 8.106836 4.739474 4.275809 5.545926 8.798772 3.909870 2.465184 4.223010 0.000000 7.036505 4.903444 4.591831 2.089935 9.513611 7.259414 2.592359 8.038305 6.734418 4.819941 5.126705 6.343119 5.869920 3.804574 7.177422 6.962235 4.645187 4.590626 7.166878 8.479497 7.273541 8.167011 4.955335 1.093195 10.112874 6.654442 6.028619 8.159027 7.826587 4.442424 4.672756 5.624600 8.771335 5.505296 4.054367 5.697435 1.792685 0.000000 8.039292 5.180964 5.533912 2.019840 10.734495 8.916198 3.229884 9.188813 8.139466 5.548901 5.979804 7.326535 6.639774 4.240509 8.185244 7.875729 5.378586 4.536614 8.376945 9.763099 8.796715 9.624769 4.981286 1.090071 11.155383 8.342628 6.674004 9.223994 8.739465 4.356740 4.237477 5.622555 10.283937 5.192436 4.080558 5.866067 1.788054 1.787406 0.000000 4.518390 6.339086 5.099361 9.521338 2.096113 6.209171 8.452626 2.698651 4.970551 7.834002 6.425035 5.875013 8.599304 8.697845 6.863968 8.179604 5.766723 9.978140 3.958196 2.721213 4.959240 4.022895 6.343471 9.458942 1.090619 7.306937 9.673735 6.742881 9.004058 10.833934 10.088894 10.155186 4.517233 7.105158 6.815403 5.418716 8.657465 9.496641 10.420471 0.000000 5.850325 8.077036 6.690664 11.140900 2.019822 6.693788 10.035005 3.760789 5.907849 9.335599 7.938481 7.225110 9.979748 10.283221 8.042114 9.406539 7.410399 11.600700 5.078956 3.254891 5.574209 4.355148 8.112868 11.034503 1.088057 7.966730 11.059384 7.734967 10.129220 12.426303 11.778056 11.748335 4.495289 8.889101 8.536307 7.188375 10.257568 10.974349 12.012205 1.786743 0.000000 4.526223 7.186094 6.034416 10.414704 2.095860 6.214695 9.211932 2.703725 4.975942 8.169115 6.801105 5.914696 8.669101 9.259958 6.592537 7.978036 6.517422 10.506173 3.966051 2.724777 4.964902 4.027829 7.490812 10.530952 1.090639 7.314492 9.749499 6.195476 8.639108 11.372622 10.745023 10.521500 4.522289 8.224780 8.055275 6.674343 9.838776 10.523587 11.545637 1.788668 1.786595 0.000000 5.930987 7.837553 6.051601 7.828764 6.694322 2.020289 6.763991 5.907602 3.752467 6.362905 6.027513 5.692368 6.393942 7.086375 5.743876 6.098037 6.528489 8.388764 5.067589 5.576640 3.253492 4.359647 8.631413 7.838779 7.970627 1.088001 6.939046 5.862379 6.461386 8.483057 9.194782 8.692392 4.510424 9.627850 8.369694 8.702200 7.951667 7.055324 8.800881 8.174848 8.714039 8.182995 0.000000 4.609529 6.957794 5.435014 7.464340 6.205898 2.096551 6.222630 4.967790 2.691362 5.248926 4.881620 4.282383 5.085930 6.255335 4.104748 4.536981 5.668043 7.515904 3.948338 4.957327 2.721729 4.024795 7.960082 7.762454 7.310801 1.090579 5.727903 4.121986 4.853394 7.754756 8.365307 7.633796 4.527965 8.893519 7.904808 8.043193 7.844110 7.170537 8.785432 7.519359 8.175977 7.311388 1.786796 0.000000 4.601994 6.080439 4.375843 6.167115 6.199438 2.096612 5.041720 4.961038 2.688267 4.720516 4.348832 4.232307 4.977805 5.398893 4.534856 4.893120 4.788994 6.767940 3.940471 4.951097 2.717501 4.019064 6.890883 6.240763 7.302636 1.090547 5.611096 4.911597 5.487581 6.952716 7.511617 7.129576 4.521909 7.868819 6.637978 7.033683 6.306085 5.567272 7.252778 7.295330 8.167069 7.518957 1.786941 1.788340 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:-1.1274,-.0325,-1.5542;1.9021,2.0086,-.9282;.2611,1.524,.5382;4.5251,.7225,1.5353;-5.1289,1.4531,.0525;-2.8586,-1.9806,2.2665;3.3511,.2002,.9773;-3.0978,.7071,-.7767;-1.9433,-1.0475,.3548;2.3635,-.9525,-.8025;1.1614,-.2187,-.8481;.0353,-.8013,-1.4289;2.3992,-2.2327,-1.3668;3.5712,-.411,-.1302;.0726,-2.0675,-1.9927;1.2649,-2.7846,-1.9554;1.0538,1.1767,-.3158;4.9328,-.5761,-.7381;-2.0961,-.1428,-.5965;-4.069,.6326,.1404;-2.9308,-1.0953,1.259;-4.0432,-.2643,1.2055;1.9672,3.3618,-.4089;4.2035,1.467,2.7194;-5.1879,2.4024,-1.0364;-1.7049,-2.8499,2.3433;3.3167,-2.807,-1.3301;-.8211,-2.4701,-2.4524;1.3088,-3.7781,-2.3849;5.5902,-1.1314,-.0634;5.3821,.4103,-.886;4.8849,-1.0885,-1.6968;-4.8338,-.3094,1.9396;2.7196,3.8634,-1.0124;2.2689,3.3377,.6394;.9999,3.8534,-.5138;3.549,2.3091,2.4781;3.7292,.8235,3.4651;5.1572,1.8341,3.0988;-4.3435,3.0913,-.9931;-6.1207,2.9417,-.8856;-5.203,1.8859,-1.9968;-1.8733,-3.4583,3.2295;-1.6409,-3.4836,1.458;-.7902,-2.2667,2.4549; 0.3142802 0.1254008 0.1165446 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= 700 700 700 700 700 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= 1.15D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.68D-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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 1.41222486e+00 -7.37337223e-01 -6.59889077e-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 0.001784025 0.005339060 0.012530567 -0.006013727 -0.000658495 0.010596439 0.007521594 0.009248622 -0.011416227 -0.019831747 0.004328264 0.000308525 0.012218465 0.005225629 -0.005015346 0.004913409 -0.003370563 -0.012917428 0.016375628 -0.000105845 -0.004019873 0.002213031 0.006566288 0.010214332 -0.009255227 -0.007026278 -0.002344196 -0.002971208 0.000362761 -0.001286741 0.000182300 0.001992121 0.001275041 -0.006233530 -0.005236743 -0.001490970 -0.003852190 -0.004817924 0.000410763 0.001640455 -0.008762324 0.006475310 0.003823995 -0.003007494 0.002115829 -0.000182431 -0.004862935 0.000307823 -0.000286959 -0.011668800 0.000197422 -0.004922710 -0.000608308 0.002951840 0.002049990 -0.000280566 -0.001568811 -0.004214959 -0.005727758 -0.006230869 0.005929820 0.006443917 0.004494671 0.003513625 -0.000000185 -0.003523997 -0.001130566 0.012208822 0.001590648 0.000111130 0.011318532 -0.007101785 0.002848134 0.007337077 0.009992323 -0.008815521 -0.007681166 -0.003558851 -0.000642298 -0.000057188 -0.000247719 0.001215806 0.001134610 -0.000222684 0.000032887 -0.001459992 0.000219054 -0.000353749 -0.000944109 -0.002060069 -0.000044565 0.002552826 -0.001149751 0.001027244 -0.000934834 0.001142128 -0.000197110 0.000034319 0.000134271 -0.001279092 -0.000486484 0.001965517 -0.000608883 -0.001597883 -0.002485607 0.002498280 -0.001430637 -0.000803003 0.000673388 -0.000816840 0.002006455 0.000732141 -0.002307505 -0.000702434 -0.001686825 -0.000397481 0.000429729 -0.001917060 0.000034062 -0.001213779 0.001557807 0.000286537 -0.001201628 -0.000483685 -0.002329737 0.000108123 0.001197811 -0.000006440 -0.001616755 0.001137881 -0.000053224 0.001988483 -0.000274805 0.002224289 0.000723234 0.019831747 0.005032992 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1275.20803989134 -1275.20806655653 -0.000026665192 -1275.20806664570 -0.000000089173 -1275.20806688290 -0.000000237200 -1275.20806688826 -0.000000005363 -1275.20806688959 -0.000000001321 -1275.20806688981 -0.000000000227 -1275.20806688970 0.000000000116 -1275.20806688983 -0.000000000129 -1275.20806688966 0.000000000170 -1275.20806689 10 1.270168797104e+03 -7.808014489501e+03 2.850165358830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 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) PT237709.500S 2022-06-27T17:06:09.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 0.018249 0.083899 -0.284292 0.141525 -0.218646 -0.226175 -0.387945 -0.298234 -0.033268 0.811538 0.511880 -0.210313 -0.630184 0.047873 0.167425 -0.132660 -0.833438 -0.827673 -0.293537 0.227409 0.416298 -0.513828 -0.205844 -0.259411 -0.267258 -0.233490 0.177990 0.179401 0.174763 0.208993 0.184454 0.188668 0.171059 0.179782 0.185867 0.184944 0.166628 0.168221 0.177288 0.178400 0.183976 0.178716 0.182912 0.177638 0.180400 -0.00000 -19.18617 -19.18208 -19.17408 -19.17388 -19.17388 -19.13004 -14.36640 -14.32283 -14.32218 -10.32528 -10.31727 -10.29057 -10.29031 -10.25784 -10.22912 -10.22011 -10.21780 -10.21773 -10.21219 -10.21145 -10.21037 -10.19133 -10.19006 -10.18903 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2.54958 2.55142 2.56175 2.57558 2.58876 2.60176 2.60854 2.62050 2.62596 2.64955 2.66309 2.67052 2.67623 2.68940 2.69345 2.71558 2.72634 2.73051 2.73601 2.75179 2.75690 2.75802 2.76408 2.77348 2.77797 2.78686 2.78934 2.80404 2.80784 2.81589 2.82279 2.83301 2.83933 2.84394 2.84690 2.85675 2.86643 2.87721 2.88578 2.89382 2.89909 2.91094 2.95789 2.97546 2.98134 2.98878 3.00707 3.00931 3.02977 3.03488 3.03860 3.04217 3.06113 3.07686 3.09314 3.09769 3.11441 3.12050 3.12973 3.13424 3.15178 3.16967 3.18092 3.21051 3.21941 3.22490 3.23262 3.23566 3.24560 3.26326 3.29971 3.31729 3.34046 3.35588 3.36499 3.37196 3.37828 3.40355 3.42994 3.45467 3.47346 3.52359 3.54798 3.56103 3.57183 3.60769 3.67177 3.68430 3.70127 3.78494 3.78885 3.79021 3.79402 3.80047 3.80201 3.80398 3.81782 3.83546 3.85480 3.88579 3.89562 3.94923 3.97089 3.98115 3.98652 3.99754 4.00263 4.04523 4.05683 4.07147 4.07552 4.12178 4.13170 4.14776 4.19083 4.23483 4.27822 4.29715 4.31262 4.45431 4.45867 4.61389 4.70376 4.84515 4.91017 5.00536 5.01281 5.02185 5.10769 5.13048 5.18732 5.25164 5.28044 5.35122 5.37721 5.39627 5.45923 5.47376 5.60985 5.72259 5.73532 5.82628 5.88858 5.96253 23.58211 23.72711 23.83698 23.89688 23.90123 23.91592 23.92046 23.92564 23.92668 23.93757 23.94819 23.96027 23.99131 24.06298 24.07667 24.10545 24.17522 35.56837 35.64179 35.71190 49.90582 49.92251 49.93015 49.97337 49.99654 50.01283 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 0.000897 0.062081 -0.264303 0.080733 -0.233977 -0.239142 -0.354902 -0.252414 -0.010789 0.647501 0.926149 -0.621610 -0.522519 0.017811 0.344140 -0.228618 -0.920857 -0.759630 -0.346912 0.283083 0.442242 -0.551719 -0.209745 -0.255815 -0.257184 -0.228503 0.179210 0.179680 0.179762 0.199104 0.193229 0.182771 0.174092 0.182904 0.185283 0.186638 0.167284 0.168503 0.178671 0.180845 0.186581 0.181101 0.185523 0.180126 0.182693 -0.00000 1.55532494e+00 -7.11840121e-01 -5.85051953e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9532 -1.8093 -1.4871 4.5949 -131.9918 -120.2120 -145.5029 -2.0679 3.9530 3.5491 0.5771 12.3569 -12.9340 -2.0679 3.9530 3.5491 26.5440 30.4229 42.1312 21.2961 50.6292 -32.0333 21.9444 -8.9773 -13.2224 36.8101 -8266.2445 -2266.8970 -1798.7175 -243.1117 193.7388 32.4619 -31.9024 132.0991 7.4034 -1606.4369 -1629.6211 -636.8541 19.4873 36.0396 50.6603 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0.000001028 -0.000001419 0.000003096 0.000002052 -0.000005605 -0.000000048 0.000000223 -0.000001826 0.000002843 -0.000000467 -0.000000941 -0.000000627 -0.000000190 0.000000247 -0.000002010 0.000000181 -0.000000308 -0.000001149 -0.000000696 0.000000467 -0.000001682 -0.000000503 -0.000000792 -0.000001223 -0.000000158 -0.000001262 0.000000278 0.000000049 -0.000001782 -0.000000687 -0.000000364 0.000001446 -0.000003082 0.000000016 0.000000650 -0.000001763 -0.000000286 0.000002161 -0.000001894 0.000000412 -0.000001700 0.000001716 -0.000000223 -0.000000327 0.000001059 0.000000319 -0.000000627 -0.000000124 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:1.2775,-.4756,1.3775;-1.7459,1.6458,1.684;-.2899,1.5923,-.0351;-4.6579,1.079,-.7247;5.1169,1.4132,-.2011;2.5244,-1.285,-3.0021;-3.4443,.428,-.4685;3.1698,.4584,.6155;1.8507,-.9202,-.8166;-2.2986,-1.1673,.802;-1.0793,-.4695,.9112;.0876,-1.1849,1.1781;-2.3068,-2.5537,.9928;-3.5578,-.4663,.4458;.0782,-2.5578,1.3724;-1.13,-3.2418,1.2747;-.9931,1.0192,.7746;-4.8482,-.7988,1.1349;2.1316,-.3129,.3231;4.0318,.6444,-.3906;2.731,-.7121,-1.8048;3.8647,.0765,-1.6513;-1.831,3.0895,1.5676;-4.4484,2.1231,-1.687;5.321,2.025,1.0929;1.3461,-2.1042,-3.1838;-3.238,-3.0994,.9038;1.0057,-3.0679,1.5995;-1.1533,-4.3155,1.4165;-5.5907,-1.1489,.4125;-5.2515,.1064,1.5982;-4.709,-1.5559,1.9039;4.5683,.2394,-2.454;-2.4985,3.4016,2.3669;-2.2467,3.3546,.5943;-.845,3.5372,1.6934;-3.7487,2.8686,-1.2991;-4.0767,1.7127,-2.6296;-5.4277,2.5766,-1.8402;4.496,2.6954,1.3365;6.2459,2.589,.9916;5.4277,1.2633,1.8662;1.3994,-2.4433,-4.2162;1.3626,-2.958,-2.5056;.4408,-1.5168,-3.0264; Gaussian 16 GINC-DEPAZ07 APULGAR Optimization pyriminobac_methyl_Z CONF44 water 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:1.2775,-.4756,1.3775;-1.7459,1.6458,1.684;-.2899,1.5923,-.0351;-4.6579,1.079,-.7247;5.1169,1.4132,-.2011;2.5244,-1.285,-3.0021;-3.4443,.428,-.4685;3.1698,.4584,.6155;1.8507,-.9202,-.8166;-2.2986,-1.1673,.802;-1.0793,-.4695,.9112;.0876,-1.1849,1.1781;-2.3068,-2.5537,.9928;-3.5578,-.4663,.4458;.0782,-2.5578,1.3724;-1.13,-3.2418,1.2747;-.9931,1.0192,.7746;-4.8482,-.7988,1.1349;2.1316,-.3129,.3231;4.0318,.6444,-.3906;2.731,-.7121,-1.8048;3.8647,.0765,-1.6513;-1.831,3.0895,1.5676;-4.4484,2.1231,-1.687;5.321,2.025,1.0929;1.3461,-2.1042,-3.1838;-3.238,-3.0994,.9038;1.0057,-3.0679,1.5995;-1.1533,-4.3155,1.4165;-5.5907,-1.1489,.4125;-5.2515,.1064,1.5982;-4.709,-1.5559,1.9039;4.5683,.2394,-2.454;-2.4985,3.4016,2.3669;-2.2467,3.3546,.5943;-.845,3.5372,1.6934;-3.7487,2.8686,-1.2991;-4.0767,1.7127,-2.6296;-5.4277,2.5766,-1.8402;4.496,2.6954,1.3365;6.2459,2.589,.9916;5.4277,1.2633,1.8662;1.3994,-2.4433,-4.2162;1.3626,-2.958,-2.5056;.4408,-1.5168,-3.0264; Optimization pyriminobac_methyl_Z CONF44 water 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: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_benzoates/pyriminobac_methyl_Z/water/CONF44/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 1.3995 1.3666 1.3366 1.4509 1.2159 1.4009 1.4352 1.3433 1.4458 1.3433 1.4466 1.284 1.326 1.3379 1.3216 1.3398 1.409 1.3995 1.4846 1.3945 1.4974 1.3866 1.392 1.083 1.5002 1.3918 1.0827 1.0833 1.0935 1.0939 1.0881 1.3927 1.3895 1.0798 1.0871 1.0911 1.0901 1.0935 1.0932 1.0901 1.0906 1.0881 1.0906 1.088 1.0906 1.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 118.7999 116.42 109.5227 118.847 118.6047 112.1684 114.8054 115.1522 119.0202 121.2449 119.7033 118.9999 122.3512 118.6401 118.6004 119.1813 121.9442 120.8214 119.5418 119.6291 115.1387 123.8835 120.9759 118.8587 119.3465 121.7943 120.3374 119.8886 119.7738 123.907 111.8108 124.2396 110.5836 109.1662 111.6485 107.1188 109.3274 108.8745 112.8594 118.5396 128.5989 119.6009 117.2563 123.1427 119.3498 117.7775 122.8727 115.4251 122.2289 122.346 105.2327 109.6134 110.2636 110.6213 110.6455 110.3492 110.5789 110.7713 105.4126 110.1323 109.9427 109.9065 110.687 104.8365 110.6651 110.1905 110.173 110.1755 104.8194 110.6643 110.6712 110.2027 110.2184 110.1527 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -96.2399 89.6545 175.2779 -5.2003 7.6083 -174.6798 178.509 59.5272 -62.146 176.1823 -61.5834 60.802 179.638 -0.1769 179.7146 -60.9313 -179.7265 61.5072 0.3983 -179.6898 179.6921 -61.5197 60.8818 -178.0604 1.4407 -179.979 0.5585 179.8071 -0.0777 179.8591 -0.7047 -179.7171 0.3757 1.3475 -177.5589 -176.6022 4.4915 -0.5728 -179.5561 177.4091 -1.5742 40.7201 -138.7969 -137.2158 43.2673 -175.5924 -1.6577 3.3549 177.2896 59.2229 -123.0742 -119.6873 58.0157 175.0315 -4.7154 1.131 -178.616 0.0472 -179.8068 179.0296 -0.8244 60.4421 -57.1654 -177.5914 -120.0847 122.3079 1.8818 -0.3071 179.5471 179.4334 -0.7124 179.9449 -0.112 -0.1677 179.7754 -179.8995 0.1575 0.0092 -179.9339 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00359 0.00403 0.00445 0.00477 0.00511 0.00551 0.00963 0.01100 0.01196 0.01471 0.01551 0.01639 0.01762 0.01779 0.01858 0.01984 0.02174 0.02182 0.02254 0.02343 0.02473 0.02658 0.02739 0.02831 0.03272 0.03970 0.04458 0.04711 0.05326 0.05544 0.05918 0.06527 0.07077 0.08138 0.08218 0.08223 0.08239 0.08325 0.08349 0.08362 0.08371 0.10031 0.10760 0.11805 0.12063 0.12411 0.12467 0.12485 0.12582 0.12820 0.13883 0.15453 0.17418 0.17701 0.17814 0.17836 0.18338 0.18417 0.18475 0.18517 0.18570 0.18678 0.18741 0.18848 0.18990 0.19005 0.19681 0.19829 0.21219 0.21694 0.22707 0.22982 0.23027 0.23365 0.23706 0.23723 0.24277 0.25137 0.26234 0.28142 0.29064 0.29676 0.31743 0.31884 0.32098 0.32391 0.33148 0.33273 0.33291 0.33493 0.33905 0.33907 0.33927 0.33986 0.34137 0.34435 0.34483 0.34519 0.34685 0.34972 0.35268 0.35428 0.35608 0.35752 0.36004 0.36166 0.36234 0.36849 0.37452 0.37584 0.38220 0.40074 0.41109 0.43157 0.44298 0.44930 0.45959 0.46545 0.47170 0.48908 0.49714 0.51446 0.52849 0.53370 0.55973 0.60219 0.72854 0.80122 Angle between quadratic step and forces= 72.89 degrees. 1 2 0.00029550 0.00000004 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 2.64473 2.58256 2.52585 2.74176 2.29771 2.64725 2.71220 2.53847 2.73209 2.53838 2.73370 2.42637 2.50578 2.52820 2.49751 2.53179 2.66271 2.64462 2.80543 2.63527 2.82968 2.62026 2.63051 2.04661 2.83497 2.63016 2.04597 2.04706 2.06651 2.06725 2.05622 2.63183 2.62584 2.04052 2.05434 2.06197 2.06005 2.06642 2.06584 2.05994 2.06097 2.05613 2.06101 2.05602 2.06090 2.06084 2.07345 2.03191 1.91153 2.07427 2.07004 1.95771 2.00373 2.00979 2.07729 2.11612 2.08922 2.07694 2.13543 2.07066 2.06997 2.08011 2.12833 2.10873 2.08640 2.08792 2.00955 2.16217 2.11143 2.07447 2.08299 2.12571 2.10028 2.09245 2.09045 2.16258 1.95147 2.16839 1.93005 1.90531 1.94863 1.86958 1.90812 1.90022 1.96977 2.06891 2.24447 2.08743 2.04651 2.14925 2.08305 2.05560 2.14453 2.01455 2.13330 2.13534 1.83666 1.91311 1.92446 1.93071 1.93113 1.92596 1.92997 1.93332 1.83980 1.92217 1.91886 1.91823 1.93185 1.82974 1.93147 1.92319 1.92288 1.92293 1.82944 1.93146 1.93158 1.92340 1.92367 1.92253 -1.67970 1.56477 3.05918 -0.09076 0.13279 -3.04874 3.11557 1.03895 -1.08465 3.07496 -1.07483 1.06120 3.13528 -0.00309 3.13661 -1.06345 -3.13682 1.07350 0.00695 -3.13618 3.13622 -1.07372 1.06259 -3.10774 0.02515 -3.14123 0.00975 3.13823 -0.00136 3.13913 -0.01230 -3.13665 0.00656 0.02352 -3.09899 -3.08229 0.07839 -0.01000 -3.13384 3.09637 -0.02748 0.71070 -2.42246 -2.39487 0.75516 -3.06467 -0.02893 0.05855 3.09429 1.03363 -2.14805 -2.08894 1.01256 3.05488 -0.08230 0.01974 -3.11744 0.00082 -3.13822 3.12466 -0.01439 1.05491 -0.99772 -3.09955 -2.09587 2.13467 0.03284 -0.00536 3.13369 3.13170 -0.01243 3.14063 -0.00195 -0.00293 3.13767 -3.13984 0.00275 0.00016 -3.14044 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -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 -0.00001 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 0.00001 -0.00000 -0.00000 0.00004 -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 0.00002 -0.00001 -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 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-0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00004 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00024 0.00026 -0.00018 -0.00012 0.00008 -0.00000 -0.00015 -0.00015 -0.00015 0.00016 -0.00006 -0.00007 -0.00007 0.00004 0.00010 -0.00018 -0.00017 -0.00018 -0.00017 -0.00013 0.00025 0.00025 0.00026 -0.00003 0.00006 0.00005 -0.00001 0.00001 -0.00006 0.00000 0.00007 -0.00002 -0.00006 0.00003 0.00014 -0.00002 0.00009 -0.00001 -0.00001 0.00004 0.00004 -0.00007 -0.00015 -0.00012 -0.00020 -0.00002 -0.00003 -0.00012 -0.00013 -0.00017 -0.00026 -0.00007 -0.00015 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00006 0.00002 0.00003 0.00015 0.00011 0.00012 0.00002 0.00003 0.00002 0.00004 -0.00001 -0.00003 0.00006 0.00005 -0.00004 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00009 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00005 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00004 0.00004 0.00000 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00024 0.00026 -0.00018 -0.00012 0.00008 -0.00000 -0.00015 -0.00015 -0.00015 0.00016 -0.00006 -0.00007 -0.00007 0.00004 0.00010 -0.00018 -0.00017 -0.00018 -0.00017 -0.00013 0.00025 0.00025 0.00026 -0.00003 0.00006 0.00005 -0.00001 0.00001 -0.00006 0.00000 0.00007 -0.00002 -0.00006 0.00003 0.00014 -0.00002 0.00009 -0.00001 -0.00001 0.00004 0.00004 -0.00007 -0.00015 -0.00012 -0.00020 -0.00002 -0.00003 -0.00012 -0.00013 -0.00017 -0.00026 -0.00007 -0.00015 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00006 0.00002 0.00003 0.00015 0.00011 0.00012 0.00002 0.00003 0.00002 0.00004 -0.00001 -0.00003 0.00006 0.00005 -0.00004 -0.00002 0.00000 0.00002 2.64474 2.58257 2.52587 2.74175 2.29770 2.64721 2.71222 2.53847 2.73209 2.53838 2.73371 2.42638 2.50576 2.52819 2.49751 2.53178 2.66273 2.64461 2.80543 2.63525 2.82967 2.62026 2.63052 2.04660 2.83497 2.63015 2.04597 2.04706 2.06650 2.06724 2.05623 2.63183 2.62584 2.04052 2.05434 2.06197 2.06005 2.06642 2.06583 2.05993 2.06097 2.05613 2.06100 2.05602 2.06089 2.06084 2.07343 2.03190 1.91155 2.07426 2.07002 1.95780 2.00373 2.00978 2.07729 2.11611 2.08924 2.07694 2.13543 2.07066 2.06998 2.08009 2.12833 2.10873 2.08640 2.08791 2.00953 2.16223 2.11140 2.07447 2.08299 2.12572 2.10029 2.09245 2.09045 2.16258 1.95142 2.16843 1.93005 1.90534 1.94864 1.86959 1.90810 1.90020 1.96977 2.06891 2.24448 2.08742 2.04651 2.14925 2.08305 2.05560 2.14454 2.01454 2.13330 2.13534 1.83666 1.91312 1.92446 1.93070 1.93113 1.92595 1.92996 1.93332 1.83979 1.92217 1.91887 1.91824 1.93184 1.82974 1.93148 1.92319 1.92289 1.92293 1.82944 1.93146 1.93156 1.92340 1.92367 1.92254 -1.67946 1.56502 3.05900 -0.09088 0.13287 -3.04874 3.11542 1.03880 -1.08480 3.07512 -1.07490 1.06113 3.13521 -0.00305 3.13672 -1.06363 -3.13699 1.07333 0.00678 -3.13631 3.13647 -1.07347 1.06285 -3.10777 0.02520 -3.14118 0.00974 3.13824 -0.00142 3.13914 -0.01223 -3.13668 0.00650 0.02355 -3.09885 -3.08231 0.07848 -0.01001 -3.13386 3.09641 -0.02744 0.71063 -2.42261 -2.39499 0.75496 -3.06468 -0.02896 0.05844 3.09416 1.03346 -2.14831 -2.08900 1.01241 3.05487 -0.08231 0.01974 -3.11744 0.00081 -3.13825 3.12465 -0.01442 1.05497 -0.99770 -3.09953 -2.09573 2.13479 0.03296 -0.00534 3.13372 3.13172 -0.01240 3.14063 -0.00198 -0.00286 3.13772 -3.13988 0.00273 0.00016 -3.14042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000004 0.001121 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.090496e-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 1.3995 1.3666 1.3366 1.4509 1.2159 1.4009 1.4352 1.3433 1.4458 1.3433 1.4466 1.284 1.326 1.3379 1.3216 1.3398 1.409 1.3995 1.4846 1.3945 1.4974 1.3866 1.392 1.083 1.5002 1.3918 1.0827 1.0833 1.0935 1.0939 1.0881 1.3927 1.3895 1.0798 1.0871 1.0911 1.0901 1.0935 1.0932 1.0901 1.0906 1.0881 1.0906 1.088 1.0906 1.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 118.7999 116.42 109.5227 118.847 118.6047 112.1684 114.8054 115.1522 119.0202 121.2449 119.7033 118.9999 122.3512 118.6401 118.6004 119.1813 121.9442 120.8214 119.5418 119.6291 115.1387 123.8835 120.9759 118.8587 119.3465 121.7943 120.3374 119.8886 119.7738 123.907 111.8108 124.2396 110.5836 109.1662 111.6485 107.1188 109.3274 108.8745 112.8594 118.5396 128.5989 119.6009 117.2563 123.1427 119.3498 117.7775 122.8727 115.4251 122.2289 122.346 105.2327 109.6134 110.2636 110.6213 110.6455 110.3492 110.5789 110.7713 105.4126 110.1323 109.9427 109.9065 110.687 104.8365 110.6651 110.1905 110.173 110.1755 104.8194 110.6643 110.6712 110.2027 110.2184 110.1527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -96.2399 89.6545 175.2779 -5.2003 7.6083 -174.6798 178.509 59.5272 -62.146 176.1823 -61.5834 60.802 179.638 -0.1769 179.7146 -60.9313 -179.7265 61.5072 0.3983 -179.6898 179.6921 -61.5197 60.8818 -178.0604 1.4407 -179.979 0.5585 179.8071 -0.0777 179.8591 -0.7047 -179.7171 0.3757 1.3475 -177.5589 -176.6022 4.4915 -0.5728 -179.5561 177.4091 -1.5742 40.7201 -138.7969 -137.2158 43.2673 -175.5924 -1.6577 3.3549 177.2896 59.2229 -123.0742 -119.6873 58.0157 175.0315 -4.7154 1.131 -178.616 0.0472 -179.8068 179.0296 -0.8244 60.4421 -57.1654 -177.5914 -120.0847 122.3079 1.8818 -0.3071 179.5471 179.4334 -0.7124 179.9449 -0.112 -0.1677 179.7754 -179.8995 0.1575 0.0092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2412.4998904046 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 -0.0451819194 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.706153 0.000000 2.954438 2.253481 0.000000 6.485810 3.821388 4.451781 0.000000 4.560802 7.120824 5.412353 9.794557 0.000000 4.625020 6.984625 5.000218 7.896923 4.674049 0.000000 5.149709 3.000120 3.390144 1.400866 8.621818 6.706621 0.000000 2.243637 5.168727 3.698452 7.965824 2.317274 4.067277 6.702353 0.000000 2.310896 5.076717 3.391999 6.809365 4.061062 2.315912 5.474972 2.385705 0.000000 3.687485 2.999445 3.514329 3.597732 7.915439 6.143820 2.339246 5.707909 4.460600 0.000000 2.402482 2.348621 2.401969 4.228573 6.570742 5.381995 2.881370 4.359247 3.431201 1.409048 0.000000 1.399532 3.410386 3.054041 5.591612 5.826352 4.839628 4.217455 3.537922 2.675279 2.415649 1.394524 0.000000 4.160887 4.292755 4.723672 4.655587 8.501321 6.396058 3.509987 6.261588 4.819362 1.399471 2.420158 2.764184 0.000000 4.924211 3.045797 3.891983 2.228999 8.899475 7.039249 1.283982 6.792903 5.572308 1.484569 2.521788 3.786987 2.494277 0.000000 2.402840 4.592869 4.397688 6.328912 6.605581 5.171156 4.971092 4.385026 3.258079 2.812042 2.431756 1.386582 2.414954 4.295694 0.000000 3.668550 4.943224 5.078349 5.925655 7.929142 5.956111 4.675703 5.710905 4.318284 2.427436 2.796506 2.392213 1.392007 3.779479 1.391821 0.000000 2.784497 1.336621 1.215897 3.960158 6.199897 5.651993 2.811264 4.203435 3.792081 2.546701 1.497402 2.487699 3.812962 2.982018 3.781477 4.292413 0.000000 6.138965 3.987670 5.278594 2.649643 10.294676 8.467944 2.459061 8.132505 6.978338 2.597512 3.789831 4.951018 3.091660 1.500200 5.236321 4.451092 4.277473 0.000000 1.366633 4.552354 3.101952 7.009526 3.488051 3.486588 5.680326 1.326000 1.321626 4.537120 3.268058 2.381012 5.016810 5.692745 3.218213 4.485738 3.426634 7.043583 0.000000 3.459327 6.220067 4.438754 8.707038 1.343298 3.579738 7.479626 1.337864 2.717892 6.691637 5.390626 4.622110 7.233181 7.715875 5.384548 6.672339 5.171793 9.124904 2.244255 0.000000 3.506552 6.146120 4.191451 7.679296 3.575102 1.343251 6.420271 2.724059 1.339767 5.683272 4.685538 4.013594 6.049592 6.683888 4.532016 5.548922 4.849678 8.129787 2.246514 2.352048 0.000000 4.021455 6.713138 4.708588 8.631313 2.336160 2.339839 7.412424 2.401435 2.397226 6.749207 5.595337 4.884985 7.210857 7.732112 5.515459 6.672333 5.511023 9.189306 2.655866 1.392707 1.389535 0.000000 4.733829 1.450875 2.680559 4.157950 7.362854 7.680384 3.719148 5.730347 5.942832 4.350278 3.696252 4.701423 5.692278 4.109006 5.964453 6.376713 2.370093 4.940600 5.369138 6.647255 6.829187 7.202833 0.000000 6.995030 4.346819 4.505911 1.435237 9.706022 7.871768 2.316489 8.130750 7.049660 4.652277 4.982258 6.302910 5.800000 3.470836 7.194466 6.968867 4.383760 4.081694 7.298720 8.705257 7.719869 8.561432 4.286901 0.000000 4.762780 7.101742 5.739538 10.187133 1.445757 5.961975 9.045337 2.703652 4.935940 8.266348 6.871612 6.139963 8.897000 9.244318 6.969000 8.329919 6.401578 10.554019 4.028720 2.401805 4.753534 3.667057 7.246361 10.157687 0.000000 4.843816 6.878852 5.123930 7.226903 5.957181 1.446613 6.060717 4.932297 2.694463 5.481621 5.032290 4.631944 5.566838 6.316969 4.751088 5.225286 5.558396 7.663136 4.015510 4.750784 2.399508 3.667143 7.722989 7.327083 7.151224 0.000000 5.243849 5.035094 5.620006 4.704028 9.559734 7.193976 3.790617 7.334881 5.796773 2.150827 3.402433 3.847066 1.083017 2.691748 3.392601 2.145051 4.692471 2.817623 6.077322 8.278957 6.976004 8.189207 6.381469 5.954144 9.977526 6.221918 0.000000 2.615903 5.458755 5.105694 7.394349 6.342258 5.163309 6.025026 4.252797 3.341211 3.894441 3.401912 2.136886 3.406641 5.378207 1.082681 2.167314 4.623854 6.295468 3.238277 5.186375 4.485047 5.350553 6.779520 8.215538 6.694434 4.891266 4.300473 0.000000 4.544730 5.996627 6.144448 6.779975 8.645826 6.498779 5.594891 6.490056 5.053541 3.405917 3.879758 3.375960 2.148011 4.641121 2.146623 1.083257 5.375532 5.108631 5.292109 7.399414 6.200769 7.340415 7.437453 7.870480 9.067670 5.683309 2.467274 2.500283 0.000000 6.968260 4.920335 5.984367 2.669668 11.026960 8.805288 2.805383 8.909023 7.545643 3.315172 4.589462 5.729783 3.618601 2.144758 5.919658 5.002103 5.096102 1.093547 7.767933 9.821087 8.623125 9.755305 5.782236 4.052001 11.384281 7.871751 3.095340 6.971695 5.543051 0.000000 6.558624 3.829684 5.430751 2.587361 10.604232 9.141345 2.764245 8.485754 7.571413 3.313025 4.267444 5.509095 4.014203 2.127185 5.962736 5.319922 4.432409 1.093944 7.504149 9.509225 8.716174 9.678132 4.538735 3.937602 10.757084 8.442902 3.848869 7.016378 6.031665 1.759778 0.000000 6.105944 4.367969 5.761883 3.722269 10.478352 8.744473 3.341287 8.233663 7.129869 2.678742 3.916736 4.865406 2.756196 2.153829 4.919716 4.005943 4.659934 1.088105 7.130092 9.301000 8.355927 9.424108 5.475014 5.147576 10.680917 7.927822 2.355202 5.919269 4.527262 1.779733 1.775054 0.000000 5.101106 7.679229 5.593184 9.424358 2.598963 2.607937 8.257039 3.380195 3.378080 7.728781 6.612295 5.941158 8.182191 8.656743 6.528947 7.648058 6.477679 10.130520 3.735655 2.170161 2.168480 1.079797 8.077605 9.243221 4.041702 4.050626 9.130167 6.329361 8.274341 10.646551 10.623885 10.405940 0.000000 5.501842 2.028712 3.731122 4.429002 8.279042 8.718965 4.216235 6.622625 6.908581 4.833615 4.372496 5.397928 6.114775 4.446770 6.568310 6.870285 3.236976 4.968170 6.277968 7.606002 7.853286 8.227561 1.087111 4.676668 8.041317 8.712373 6.704593 7.397549 7.890914 5.838629 4.362233 5.447743 9.120333 0.000000 5.263514 2.087692 2.707578 3.568211 7.656659 7.564623 3.335968 6.142214 6.087167 4.526988 4.010881 5.137835 5.922033 4.042320 6.400565 6.724798 2.656789 4.930616 5.717893 6.909085 6.860892 7.289599 1.091147 3.401226 7.699800 7.548556 6.537079 7.268985 7.791166 5.612273 4.537419 5.647260 8.089553 1.791074 0.000000 4.550557 2.094993 2.660572 5.140847 6.606427 7.526903 4.593138 5.172931 5.782342 5.003914 4.089006 4.840810 6.302836 4.994324 6.172813 6.797860 2.684491 5.927719 5.055828 6.041113 6.563707 6.733863 1.090129 5.139203 6.377090 7.772606 7.098887 6.860123 7.863567 6.791323 5.585415 6.396412 7.574999 1.790499 1.790601 0.000000 6.603825 3.795415 3.897374 2.087812 9.051106 7.713885 2.595882 7.572293 6.777952 4.775525 4.811817 6.106067 6.060729 3.768564 7.157301 7.128683 3.913295 4.536801 6.879789 8.143030 7.420488 8.116894 3.456115 1.093504 9.417684 7.364564 6.382021 8.139291 8.106836 4.739474 4.275809 5.545926 8.798772 3.909870 2.465184 4.223010 0.000000 7.036505 4.903444 4.591831 2.089935 9.513611 7.259414 2.592359 8.038305 6.734418 4.819941 5.126705 6.343119 5.869920 3.804574 7.177422 6.962235 4.645187 4.590626 7.166878 8.479497 7.273541 8.167011 4.955335 1.093195 10.112874 6.654442 6.028619 8.159027 7.826587 4.442424 4.672756 5.624600 8.771335 5.505296 4.054367 5.697435 1.792685 0.000000 8.039292 5.180964 5.533912 2.019840 10.734495 8.916198 3.229884 9.188813 8.139466 5.548901 5.979804 7.326535 6.639774 4.240509 8.185244 7.875729 5.378586 4.536614 8.376945 9.763099 8.796715 9.624769 4.981286 1.090071 11.155383 8.342628 6.674004 9.223994 8.739465 4.356740 4.237477 5.622555 10.283937 5.192436 4.080558 5.866067 1.788054 1.787406 0.000000 4.518390 6.339086 5.099361 9.521338 2.096113 6.209171 8.452626 2.698651 4.970551 7.834002 6.425035 5.875013 8.599304 8.697845 6.863968 8.179604 5.766723 9.978140 3.958196 2.721213 4.959240 4.022895 6.343471 9.458942 1.090619 7.306937 9.673735 6.742881 9.004058 10.833934 10.088894 10.155186 4.517233 7.105158 6.815403 5.418716 8.657465 9.496641 10.420471 0.000000 5.850325 8.077036 6.690664 11.140900 2.019822 6.693788 10.035005 3.760789 5.907849 9.335599 7.938481 7.225110 9.979748 10.283221 8.042114 9.406539 7.410399 11.600700 5.078956 3.254891 5.574209 4.355148 8.112868 11.034503 1.088057 7.966730 11.059384 7.734967 10.129220 12.426303 11.778056 11.748335 4.495289 8.889101 8.536307 7.188375 10.257568 10.974349 12.012205 1.786743 0.000000 4.526223 7.186094 6.034416 10.414704 2.095860 6.214695 9.211932 2.703725 4.975942 8.169115 6.801105 5.914696 8.669101 9.259958 6.592537 7.978036 6.517422 10.506173 3.966051 2.724777 4.964902 4.027829 7.490812 10.530952 1.090639 7.314492 9.749499 6.195476 8.639108 11.372622 10.745023 10.521500 4.522289 8.224780 8.055275 6.674343 9.838776 10.523587 11.545637 1.788668 1.786595 0.000000 5.930987 7.837553 6.051601 7.828764 6.694322 2.020289 6.763991 5.907602 3.752467 6.362905 6.027513 5.692368 6.393942 7.086375 5.743876 6.098037 6.528489 8.388764 5.067589 5.576640 3.253492 4.359647 8.631413 7.838779 7.970627 1.088001 6.939046 5.862379 6.461386 8.483057 9.194782 8.692392 4.510424 9.627850 8.369694 8.702200 7.951667 7.055324 8.800881 8.174848 8.714039 8.182995 0.000000 4.609529 6.957794 5.435014 7.464340 6.205898 2.096551 6.222630 4.967790 2.691362 5.248926 4.881620 4.282383 5.085930 6.255335 4.104748 4.536981 5.668043 7.515904 3.948338 4.957327 2.721729 4.024795 7.960082 7.762454 7.310801 1.090579 5.727903 4.121986 4.853394 7.754756 8.365307 7.633796 4.527965 8.893519 7.904808 8.043193 7.844110 7.170537 8.785432 7.519359 8.175977 7.311388 1.786796 0.000000 4.601994 6.080439 4.375843 6.167115 6.199438 2.096612 5.041720 4.961038 2.688267 4.720516 4.348832 4.232307 4.977805 5.398893 4.534856 4.893120 4.788994 6.767940 3.940471 4.951097 2.717501 4.019064 6.890883 6.240763 7.302636 1.090547 5.611096 4.911597 5.487581 6.952716 7.511617 7.129576 4.521909 7.868819 6.637978 7.033683 6.306085 5.567272 7.252778 7.295330 8.167069 7.518957 1.786941 1.788340 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:-1.1274,-.0325,-1.5542;1.9021,2.0086,-.9282;.2611,1.524,.5382;4.5251,.7225,1.5353;-5.1289,1.4531,.0525;-2.8586,-1.9806,2.2665;3.3511,.2002,.9773;-3.0978,.7071,-.7767;-1.9433,-1.0475,.3548;2.3635,-.9525,-.8025;1.1614,-.2187,-.8481;.0353,-.8013,-1.4289;2.3992,-2.2327,-1.3668;3.5712,-.411,-.1302;.0726,-2.0675,-1.9927;1.2649,-2.7846,-1.9554;1.0538,1.1767,-.3158;4.9328,-.5761,-.7381;-2.0961,-.1428,-.5965;-4.069,.6326,.1404;-2.9308,-1.0953,1.259;-4.0432,-.2643,1.2055;1.9672,3.3618,-.4089;4.2035,1.467,2.7194;-5.1879,2.4024,-1.0364;-1.7049,-2.8499,2.3433;3.3167,-2.807,-1.3301;-.8211,-2.4701,-2.4524;1.3088,-3.7781,-2.3849;5.5902,-1.1314,-.0634;5.3821,.4103,-.886;4.8849,-1.0885,-1.6968;-4.8338,-.3094,1.9396;2.7196,3.8634,-1.0124;2.2689,3.3377,.6394;.9999,3.8534,-.5138;3.549,2.3091,2.4781;3.7292,.8235,3.4651;5.1572,1.8341,3.0988;-4.3435,3.0913,-.9931;-6.1207,2.9417,-.8856;-5.203,1.8859,-1.9968;-1.8733,-3.4583,3.2295;-1.6409,-3.4836,1.458;-.7902,-2.2667,2.4549; 0.3142802 0.1254008 0.1165446 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= 1.15D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.68D-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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.20806688975 -1275.20806689 1 1.270168796832e+03 -7.808014488680e+03 2.850165358282e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13957 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 740000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.63D+02 6.22D+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= 4.82D+01 8.79D-01. 135 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 4.04D-01 4.77D-02. 135 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 1.82D-03 3.59D-03. 135 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 4.87D-06 1.61D-04. 115 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 8.39D-09 5.95D-06. 56 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 1.23D-11 3.15D-07. 3 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 2.09D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 849 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 358.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.101 -25.120 360.442 7.908 21.714 325.289 392.104 -26.835 367.052 3.662 19.712 341.985 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT146095.700S 2022-06-27T18:47:43.000 -19.18617 -19.18208 -19.17408 -19.17388 -19.17388 -19.13004 -14.36640 -14.32283 -14.32218 -10.32528 -10.31727 -10.29057 -10.29031 -10.25784 -10.22912 -10.22011 -10.21780 -10.21773 -10.21219 -10.21145 -10.21037 -10.19133 -10.19006 -10.18903 -10.17938 -10.16984 -1.12574 -1.11721 -1.09562 -1.09521 -1.09259 -1.03720 -0.98829 -0.90798 -0.90508 -0.87235 -0.80902 -0.79153 -0.77637 -0.74243 -0.73686 -0.72805 -0.70106 -0.68794 -0.68435 -0.65140 -0.63727 -0.62005 -0.59201 -0.57422 -0.56566 -0.55223 -0.54247 -0.52333 -0.52227 -0.50453 -0.49984 -0.49560 -0.49414 -0.48422 -0.47863 -0.47728 -0.47613 -0.47494 -0.46935 -0.44766 -0.44161 -0.43882 -0.43124 -0.42596 -0.42213 -0.41854 -0.40699 -0.40266 -0.39596 -0.38264 -0.38069 -0.37702 -0.37256 -0.37208 -0.36600 -0.36554 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1.94305 1.95599 1.96000 1.96613 1.97712 1.98376 1.99164 2.00216 2.00508 2.00951 2.02046 2.03203 2.03490 2.04900 2.06360 2.08275 2.09453 2.10261 2.10930 2.11619 2.11719 2.12085 2.12589 2.12748 2.14815 2.14923 2.17600 2.18116 2.20264 2.20928 2.21285 2.22326 2.24919 2.26393 2.29188 2.30679 2.32302 2.33805 2.35155 2.35565 2.37075 2.39131 2.41321 2.43054 2.43325 2.43395 2.44919 2.45251 2.45430 2.46436 2.48068 2.48897 2.49984 2.51098 2.51203 2.53333 2.53407 2.53805 2.54060 2.54531 2.54958 2.55142 2.56175 2.57558 2.58876 2.60176 2.60854 2.62050 2.62596 2.64955 2.66309 2.67052 2.67623 2.68940 2.69345 2.71558 2.72634 2.73051 2.73601 2.75179 2.75690 2.75802 2.76408 2.77348 2.77797 2.78686 2.78934 2.80404 2.80784 2.81589 2.82279 2.83301 2.83933 2.84394 2.84690 2.85675 2.86643 2.87721 2.88578 2.89382 2.89909 2.91094 2.95789 2.97546 2.98134 2.98878 3.00707 3.00931 3.02977 3.03488 3.03860 3.04217 3.06113 3.07686 3.09314 3.09769 3.11441 3.12050 3.12973 3.13424 3.15178 3.16967 3.18092 3.21051 3.21941 3.22490 3.23262 3.23566 3.24560 3.26326 3.29971 3.31729 3.34046 3.35588 3.36499 3.37196 3.37828 3.40355 3.42994 3.45467 3.47346 3.52359 3.54798 3.56103 3.57183 3.60769 3.67177 3.68430 3.70127 3.78494 3.78885 3.79021 3.79402 3.80047 3.80201 3.80398 3.81782 3.83546 3.85480 3.88579 3.89562 3.94923 3.97089 3.98115 3.98652 3.99754 4.00263 4.04523 4.05683 4.07147 4.07552 4.12178 4.13170 4.14776 4.19083 4.23483 4.27822 4.29715 4.31262 4.45431 4.45867 4.61389 4.70376 4.84515 4.91017 5.00536 5.01281 5.02185 5.10769 5.13048 5.18732 5.25164 5.28044 5.35122 5.37721 5.39627 5.45923 5.47376 5.60985 5.72259 5.73532 5.82628 5.88858 5.96253 23.58211 23.72711 23.83698 23.89688 23.90123 23.91592 23.92046 23.92564 23.92668 23.93757 23.94819 23.96027 23.99131 24.06298 24.07667 24.10545 24.17522 35.56837 35.64179 35.71190 49.90582 49.92251 49.93015 49.97337 49.99654 50.01283 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 0.000897 0.062081 -0.264303 0.080733 -0.233977 -0.239142 -0.354902 -0.252414 -0.010789 0.647501 0.926149 -0.621610 -0.522519 0.017811 0.344140 -0.228618 -0.920857 -0.759630 -0.346912 0.283083 0.442242 -0.551719 -0.209745 -0.255815 -0.257184 -0.228503 0.179210 0.179680 0.179762 0.199104 0.193229 0.182771 0.174092 0.182904 0.185283 0.186638 0.167284 0.168503 0.178671 0.180845 0.186581 0.181101 0.185523 0.180126 0.182693 -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 0.000897 0.062081 -0.264303 0.080733 -0.233977 -0.239142 -0.354902 -0.252414 -0.010789 0.647501 0.926149 -0.621610 -0.343309 0.017811 0.523820 -0.048856 -0.920857 -0.184526 -0.346912 0.283083 0.442242 -0.377627 0.345080 0.258643 0.291344 0.319840 0.00000 1.55532481e+00 -7.11840244e-01 -5.85051860e-01 3.89100533e+02 -2.51204759e+01 3.60442110e+02 7.90769349e+00 2.17135200e+01 3.25289201e+02 -3.0647 -0.0006 -0.0003 0.0005 3.5706 8.1655 18.7510 20.0635 36.0474 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 18.7061 19.7980 35.9648 41.5651 63.9008 68.8267 72.8547 82.3643 98.4311 112.3276 113.9771 119.4004 143.7104 158.8598 167.2155 176.1768 179.4239 183.5713 195.0252 202.1429 231.6462 235.3929 241.1196 256.0586 260.7531 281.1473 313.8782 335.9411 339.5918 362.4738 379.6791 404.4492 424.3019 463.6173 490.2281 506.6494 540.2045 571.4134 592.3734 623.1897 634.8686 660.7736 682.6920 698.4528 705.1722 726.3920 736.0578 774.2545 782.1737 787.7051 826.6362 832.7112 840.3968 887.7712 914.4591 939.5996 943.2867 962.5491 998.9569 1003.5575 1009.1472 1033.3588 1041.7398 1054.8104 1064.9090 1079.4669 1085.7697 1123.6771 1158.6072 1166.8784 1167.5241 1167.8500 1168.4840 1172.4602 1203.4605 1205.0226 1208.6878 1210.3603 1223.5906 1271.0330 1274.2038 1316.3795 1323.3015 1340.3071 1360.6828 1384.7452 1391.6112 1424.7804 1459.6285 1460.8452 1462.4315 1467.7385 1468.8487 1470.2709 1474.3961 1475.2064 1475.3821 1477.0383 1479.3688 1482.8090 1485.0250 1488.5265 1489.4193 1504.9287 1580.8979 1607.0545 1614.1418 1638.2070 1681.4598 1700.1706 3024.7934 3038.3744 3052.8669 3053.4796 3054.7932 3091.0665 3097.6551 3133.4655 3134.3959 3137.1451 3138.0089 3147.5683 3159.0213 3159.6380 3170.9809 3186.6121 3198.8974 3208.3230 3232.9424 6.2233 4.6520 5.1816 3.4935 3.7724 2.9383 4.3586 2.9798 3.3430 3.7249 3.4539 1.9763 1.4110 2.7158 2.6748 1.4689 2.4794 1.4386 2.1112 1.6869 3.8078 2.5396 4.1522 3.5302 4.8442 5.5747 4.1194 5.0618 4.3016 5.2285 5.1321 5.9382 4.2273 7.5836 5.3068 6.7071 4.2032 5.4899 4.0246 6.4362 5.9308 6.0504 4.8789 2.9539 11.6238 5.5060 3.8218 4.4917 3.3648 2.2090 2.6170 3.6245 4.3124 5.9846 5.9255 1.6656 4.4444 7.5279 8.9116 8.9060 1.3489 2.3421 1.6453 5.1524 4.3494 2.3967 3.6025 2.3443 1.8244 1.2667 1.2800 1.2770 2.2896 1.2681 1.4440 1.5320 1.5062 1.5279 1.7599 4.3170 2.7202 7.8797 8.3987 4.1835 6.7563 4.0298 1.1921 2.2779 1.0852 1.2433 1.2077 1.0468 1.1862 1.0486 1.0448 1.0625 1.0433 1.0728 1.0860 2.2862 1.0525 1.4814 1.3895 2.3808 9.7942 7.3339 8.7017 6.6441 10.6144 11.5487 1.0306 1.0386 1.0294 1.0293 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyriminobac_methyl_Z CONF44 water 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) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 712 A 686 A 686 1088 712 95 95 2412.4998904046 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 -0.0451819194 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.706153 0.000000 2.954438 2.253481 0.000000 6.485810 3.821388 4.451781 0.000000 4.560802 7.120824 5.412353 9.794557 0.000000 4.625020 6.984625 5.000218 7.896923 4.674049 0.000000 5.149709 3.000120 3.390144 1.400866 8.621818 6.706621 0.000000 2.243637 5.168727 3.698452 7.965824 2.317274 4.067277 6.702353 0.000000 2.310896 5.076717 3.391999 6.809365 4.061062 2.315912 5.474972 2.385705 0.000000 3.687485 2.999445 3.514329 3.597732 7.915439 6.143820 2.339246 5.707909 4.460600 0.000000 2.402482 2.348621 2.401969 4.228573 6.570742 5.381995 2.881370 4.359247 3.431201 1.409048 0.000000 1.399532 3.410386 3.054041 5.591612 5.826352 4.839628 4.217455 3.537922 2.675279 2.415649 1.394524 0.000000 4.160887 4.292755 4.723672 4.655587 8.501321 6.396058 3.509987 6.261588 4.819362 1.399471 2.420158 2.764184 0.000000 4.924211 3.045797 3.891983 2.228999 8.899475 7.039249 1.283982 6.792903 5.572308 1.484569 2.521788 3.786987 2.494277 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4.920335 5.984367 2.669668 11.026960 8.805288 2.805383 8.909023 7.545643 3.315172 4.589462 5.729783 3.618601 2.144758 5.919658 5.002103 5.096102 1.093547 7.767933 9.821087 8.623125 9.755305 5.782236 4.052001 11.384281 7.871751 3.095340 6.971695 5.543051 0.000000 6.558624 3.829684 5.430751 2.587361 10.604232 9.141345 2.764245 8.485754 7.571413 3.313025 4.267444 5.509095 4.014203 2.127185 5.962736 5.319922 4.432409 1.093944 7.504149 9.509225 8.716174 9.678132 4.538735 3.937602 10.757084 8.442902 3.848869 7.016378 6.031665 1.759778 0.000000 6.105944 4.367969 5.761883 3.722269 10.478352 8.744473 3.341287 8.233663 7.129869 2.678742 3.916736 4.865406 2.756196 2.153829 4.919716 4.005943 4.659934 1.088105 7.130092 9.301000 8.355927 9.424108 5.475014 5.147576 10.680917 7.927822 2.355202 5.919269 4.527262 1.779733 1.775054 0.000000 5.101106 7.679229 5.593184 9.424358 2.598963 2.607937 8.257039 3.380195 3.378080 7.728781 6.612295 5.941158 8.182191 8.656743 6.528947 7.648058 6.477679 10.130520 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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:-1.1274,-.0325,-1.5542;1.9021,2.0086,-.9282;.2611,1.524,.5382;4.5251,.7225,1.5353;-5.1289,1.4531,.0525;-2.8586,-1.9806,2.2665;3.3511,.2002,.9773;-3.0978,.7071,-.7767;-1.9433,-1.0475,.3548;2.3635,-.9525,-.8025;1.1614,-.2187,-.8481;.0353,-.8013,-1.4289;2.3992,-2.2327,-1.3668;3.5712,-.411,-.1302;.0726,-2.0675,-1.9927;1.2649,-2.7846,-1.9554;1.0538,1.1767,-.3158;4.9328,-.5761,-.7381;-2.0961,-.1428,-.5965;-4.069,.6326,.1404;-2.9308,-1.0953,1.259;-4.0432,-.2643,1.2055;1.9672,3.3618,-.4089;4.2035,1.467,2.7194;-5.1879,2.4024,-1.0364;-1.7049,-2.8499,2.3433;3.3167,-2.807,-1.3301;-.8211,-2.4701,-2.4524;1.3088,-3.7781,-2.3849;5.5902,-1.1314,-.0634;5.3821,.4103,-.886;4.8849,-1.0885,-1.6968;-4.8338,-.3094,1.9396;2.7196,3.8634,-1.0124;2.2689,3.3377,.6394;.9999,3.8534,-.5138;3.549,2.3091,2.4781;3.7292,.8235,3.4651;5.1572,1.8341,3.0988;-4.3435,3.0913,-.9931;-6.1207,2.9417,-.8856;-5.203,1.8859,-1.9968;-1.8733,-3.4583,3.2295;-1.6409,-3.4836,1.458;-.7902,-2.2667,2.4549; 0.3142802 0.1254008 0.1165446 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= 1.15D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.68D-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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.20806688971 -1275.20806688975 -0.000000000035 -1275.20806689 2 1.270168797001e+03 -7.808014488603e+03 2.850165358037e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 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. PT1833.800S 2022-06-27T18:49:04.000 -19.18617 -19.18208 -19.17408 -19.17388 -19.17388 -19.13004 -14.36640 -14.32283 -14.32218 -10.32528 -10.31727 -10.29057 -10.29031 -10.25784 -10.22912 -10.22011 -10.21780 -10.21773 -10.21219 -10.21145 -10.21037 -10.19133 -10.19006 -10.18903 -10.17938 -10.16984 -1.12574 -1.11721 -1.09562 -1.09521 -1.09259 -1.03720 -0.98829 -0.90798 -0.90508 -0.87235 -0.80902 -0.79153 -0.77637 -0.74243 -0.73686 -0.72805 -0.70106 -0.68794 -0.68435 -0.65140 -0.63727 -0.62005 -0.59201 -0.57422 -0.56566 -0.55223 -0.54247 -0.52333 -0.52227 -0.50453 -0.49984 -0.49560 -0.49414 -0.48422 -0.47863 -0.47728 -0.47613 -0.47494 -0.46935 -0.44766 -0.44161 -0.43882 -0.43124 -0.42596 -0.42213 -0.41854 -0.40699 -0.40266 -0.39596 -0.38264 -0.38069 -0.37702 -0.37256 -0.37208 -0.36600 -0.36554 -0.36155 -0.35843 -0.33855 -0.32349 -0.31788 -0.30883 -0.29355 -0.29185 -0.28780 -0.28486 -0.26859 -0.24964 -0.24626 -0.05833 -0.04254 -0.02286 -0.02117 -0.00567 0.00255 0.01044 0.01301 0.01928 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0.40471 0.40863 0.41618 0.41742 0.42333 0.42860 0.43294 0.44081 0.44346 0.44996 0.45364 0.45788 0.45888 0.46236 0.46659 0.46833 0.48074 0.48294 0.48945 0.49449 0.49901 0.51045 0.51690 0.52061 0.52589 0.53360 0.53761 0.54527 0.55122 0.55662 0.56273 0.56673 0.57053 0.57804 0.58235 0.58663 0.58875 0.60406 0.60762 0.60980 0.61349 0.61738 0.62101 0.62857 0.63385 0.63753 0.64645 0.64944 0.65449 0.65484 0.65831 0.66866 0.67100 0.67971 0.68188 0.69163 0.69187 0.69817 0.70559 0.71012 0.71274 0.71545 0.71925 0.72362 0.72776 0.73196 0.73791 0.74207 0.74267 0.75425 0.75610 0.76074 0.76383 0.77042 0.77368 0.78316 0.78448 0.80007 0.80372 0.80995 0.81409 0.82779 0.83449 0.84278 0.84859 0.85436 0.87440 0.87874 0.88792 0.90118 0.90634 0.91136 0.91814 0.92383 0.94148 0.94620 0.95286 0.95835 0.96253 0.96841 0.98350 0.99061 0.99549 1.00754 1.00985 1.01405 1.01742 1.01958 1.02559 1.03102 1.03864 1.05223 1.05526 1.06318 1.07483 1.07913 1.08413 1.08479 1.09539 1.10179 1.10408 1.10962 1.11613 1.12700 1.14319 1.14866 1.15513 1.16029 1.16813 1.18344 1.19572 1.19942 1.20888 1.21633 1.22615 1.22881 1.24267 1.25129 1.26566 1.27421 1.27907 1.28954 1.30097 1.31084 1.33231 1.33505 1.34239 1.34690 1.35818 1.36302 1.36575 1.36720 1.37996 1.39327 1.40583 1.41714 1.42550 1.44666 1.44705 1.45246 1.45443 1.45700 1.46409 1.47362 1.48043 1.48776 1.49992 1.51263 1.51658 1.52344 1.53684 1.54179 1.54588 1.55097 1.55250 1.56018 1.56716 1.56900 1.57883 1.58282 1.58899 1.59971 1.60409 1.60622 1.61668 1.62970 1.63097 1.63357 1.64143 1.65528 1.66124 1.66703 1.67492 1.67729 1.68192 1.69402 1.70080 1.70565 1.71049 1.71308 1.71933 1.72190 1.73074 1.74093 1.74222 1.75131 1.76209 1.77348 1.77986 1.78913 1.79173 1.79903 1.80444 1.81146 1.82936 1.83691 1.84288 1.86942 1.87352 1.88085 1.89847 1.90369 1.91809 1.92948 1.93690 1.94305 1.95599 1.96000 1.96613 1.97712 1.98376 1.99164 2.00216 2.00508 2.00951 2.02046 2.03203 2.03490 2.04900 2.06360 2.08275 2.09453 2.10261 2.10930 2.11619 2.11719 2.12085 2.12589 2.12748 2.14815 2.14923 2.17600 2.18116 2.20264 2.20928 2.21285 2.22326 2.24919 2.26393 2.29188 2.30679 2.32302 2.33805 2.35155 2.35565 2.37075 2.39131 2.41321 2.43054 2.43325 2.43395 2.44919 2.45251 2.45430 2.46436 2.48068 2.48897 2.49984 2.51098 2.51203 2.53333 2.53407 2.53805 2.54060 2.54531 2.54958 2.55142 2.56175 2.57558 2.58876 2.60176 2.60854 2.62050 2.62596 2.64955 2.66309 2.67052 2.67623 2.68940 2.69345 2.71558 2.72634 2.73051 2.73601 2.75179 2.75690 2.75802 2.76408 2.77348 2.77797 2.78686 2.78934 2.80404 2.80784 2.81589 2.82279 2.83301 2.83933 2.84394 2.84690 2.85675 2.86643 2.87721 2.88578 2.89382 2.89909 2.91094 2.95789 2.97546 2.98134 2.98878 3.00707 3.00931 3.02977 3.03488 3.03860 3.04217 3.06113 3.07686 3.09314 3.09769 3.11441 3.12050 3.12973 3.13424 3.15178 3.16967 3.18092 3.21051 3.21941 3.22490 3.23262 3.23566 3.24560 3.26326 3.29971 3.31729 3.34046 3.35588 3.36499 3.37196 3.37828 3.40355 3.42994 3.45467 3.47346 3.52359 3.54798 3.56103 3.57183 3.60769 3.67177 3.68430 3.70127 3.78494 3.78885 3.79021 3.79402 3.80047 3.80201 3.80398 3.81782 3.83546 3.85480 3.88579 3.89562 3.94923 3.97089 3.98115 3.98652 3.99754 4.00263 4.04523 4.05683 4.07147 4.07552 4.12178 4.13170 4.14776 4.19083 4.23483 4.27822 4.29715 4.31262 4.45431 4.45867 4.61389 4.70376 4.84515 4.91017 5.00536 5.01281 5.02185 5.10769 5.13048 5.18732 5.25164 5.28044 5.35122 5.37721 5.39627 5.45923 5.47376 5.60985 5.72259 5.73532 5.82628 5.88858 5.96253 23.58211 23.72711 23.83698 23.89688 23.90123 23.91592 23.92046 23.92564 23.92668 23.93757 23.94819 23.96027 23.99131 24.06298 24.07667 24.10545 24.17522 35.56837 35.64179 35.71190 49.90582 49.92251 49.93015 49.97337 49.99654 50.01283 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 0.000897 0.062081 -0.264303 0.080733 -0.233977 -0.239142 -0.354902 -0.252414 -0.010789 0.647501 0.926149 -0.621611 -0.522519 0.017811 0.344140 -0.228618 -0.920857 -0.759630 -0.346912 0.283083 0.442242 -0.551719 -0.209745 -0.255815 -0.257184 -0.228503 0.179210 0.179680 0.179762 0.199104 0.193229 0.182771 0.174092 0.182904 0.185283 0.186638 0.167284 0.168503 0.178671 0.180845 0.186581 0.181101 0.185523 0.180126 0.182693 -0.00000 3.9532 -1.8093 -1.4871 4.5949 -131.9918 -120.2120 -145.5029 -2.0679 3.9530 3.5491 0.5771 12.3569 -12.9340 -2.0679 3.9530 3.5491 26.5440 30.4229 42.1312 21.2961 50.6292 -32.0333 21.9444 -8.9773 -13.2224 36.8101 -8266.2444 -2266.8970 -1798.7175 -243.1117 193.7388 32.4619 -31.9024 132.0991 7.4034 -1606.4369 -1629.6211 -636.8541 19.4873 36.0396 50.6603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 APULGAR 2022-06-27T00:00:00.000 0 Wavefunction pyriminobac_methyl_Z CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2080669 RMSD=1.444e-09 Dipole=-1.5002912,-0.8524719,0.5389394 Quadrupole=1.023561,9.1586707,-10.1822317,0.9376518,2.0288877,2.681847 PG=C01 [X(C17H19N3O6)] 0 1.2774808127 -0.4756494526 1.3774983288 0 -1.7459357788 1.6458070991 1.6840018839 0 -0.2899491462 1.592283989 -0.0351299739 0 -4.6579453226 1.0790463837 -0.7247301272 0 5.1168941505 1.4132244155 -0.2011002795 0 2.524423957 -1.284957008 -3.0021095571 0 -3.4442769318 0.4280467642 -0.4685361202 0 3.1697640425 0.4584219048 0.6154739849 0 1.8506540065 -0.9202416867 -0.8165965094 0 -2.2985573755 -1.1672721648 0.8020365344 0 -1.0793062765 -0.469470884 0.9111987669 0 0.0875814369 -1.1849118849 1.1780568919 0 -2.3067764197 -2.5536534974 0.9928211631 0 -3.5577659354 -0.4662735366 0.445751331 0 0.0781527009 -2.5577706071 1.3724252416 0 -1.1300407834 -3.2417893434 1.2746830767 0 -0.9930595688 1.019187491 0.7745624953 0 -4.8481694036 -0.798801131 1.1348693425 0 2.1315921759 -0.3129447202 0.3231227543 0 4.0318140536 0.6443665927 -0.3905951396 0 2.7310178445 -0.7120972045 -1.804832285 0 3.8647334616 0.0765150397 -1.6512542207 0 -1.8310000778 3.0895052778 1.5676453854 0 -4.4484103544 2.1230927093 -1.6870014977 0 5.3209974487 2.0249556762 1.0928628567 0 1.3460572209 -2.1041735219 -3.1838349826 0 -3.2379748464 -3.0994221819 0.9037544659 0 1.0057353708 -3.0679141 1.5994557919 0 -1.1533292786 -4.3154680647 1.4165177407 0 -5.5907079012 -1.1489351089 0.4124506462 0 -5.2515384142 0.1063701472 1.5981958234 0 -4.7090489683 -1.5558705269 1.9039362029 0 4.568267354 0.2393992118 -2.4540433607 0 -2.4984832484 3.4016432156 2.3669242806 0 -2.2467127685 3.3546473062 0.5942571014 0 -0.8450218495 3.5371715043 1.6934387189 0 -3.7487081558 2.8685519089 -1.2991132081 0 -4.0766696359 1.7126873022 -2.6295781518 0 -5.4277260321 2.5766468334 -1.8402493632 0 4.4959948088 2.6953659836 1.3365235282 0 6.2458998483 2.5890202873 0.9915995352 0 5.4276579355 1.2632970901 1.8661625547 0 1.3994264627 -2.4433263669 -4.216246189 0 1.3626015885 -2.9580250738 -2.5055827949 0 0.4408093308 -1.5167758436 -3.0264076881 Gaussian 16 27-Jun-2022 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 scrf=(smd,Solvent=Water) 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:1.2775,-.4756,1.3775;-1.7459,1.6458,1.684;-.2899,1.5923,-.0351;-4.6579,1.079,-.7247;5.1169,1.4132,-.2011;2.5244,-1.285,-3.0021;-3.4443,.428,-.4685;3.1698,.4584,.6155;1.8507,-.9202,-.8166;-2.2986,-1.1673,.802;-1.0793,-.4695,.9112;.0876,-1.1849,1.1781;-2.3068,-2.5537,.9928;-3.5578,-.4663,.4458;.0782,-2.5578,1.3724;-1.13,-3.2418,1.2747;-.9931,1.0192,.7746;-4.8482,-.7988,1.1349;2.1316,-.3129,.3231;4.0318,.6444,-.3906;2.731,-.7121,-1.8048;3.8647,.0765,-1.6513;-1.831,3.0895,1.5676;-4.4484,2.1231,-1.687;5.321,2.025,1.0929;1.3461,-2.1042,-3.1838;-3.238,-3.0994,.9038;1.0057,-3.0679,1.5995;-1.1533,-4.3155,1.4165;-5.5907,-1.1489,.4125;-5.2515,.1064,1.5982;-4.709,-1.5559,1.9039;4.5683,.2394,-2.454;-2.4985,3.4016,2.3669;-2.2467,3.3546,.5943;-.845,3.5372,1.6934;-3.7487,2.8686,-1.2991;-4.0767,1.7127,-2.6296;-5.4277,2.5766,-1.8402;4.496,2.6954,1.3365;6.2459,2.589,.9916;5.4277,1.2633,1.8662;1.3994,-2.4433,-4.2162;1.3626,-2.958,-2.5056;.4408,-1.5168,-3.0264; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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_Z CONF44 water 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) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 712 A 686 A 686 1088 712 95 95 2412.4998904046 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 -0.0451819194 PCM SMD-Coulomb. 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0.3142802 0.1254008 0.1165446 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= 1.15D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.68D-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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.20806688971 -1275.20806688963 0.000000000083 -1275.20806689 2 1.270168797001e+03 -7.808014488603e+03 2.850165358037e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 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 4.5094 274.94 0.1575 0.000 93 96 -0.14269 93 97 -0.11065 95 96 0.61821 95 97 -0.25823 -1275.04234842 2 Singlet-A 4.6760 265.15 0.0082 0.000 94 96 0.68575 95 96 0.11894 3 Singlet-A 4.8075 257.90 0.1081 0.000 93 96 0.42356 94 96 -0.12004 95 96 0.28313 95 97 0.45221 4 Singlet-A 5.0441 245.80 0.0079 0.000 94 97 0.66290 95 97 0.19156 5 Singlet-A 5.1022 243.00 0.1614 0.000 90 96 0.16566 92 97 0.12182 93 96 0.44784 94 97 0.19600 95 97 -0.39593 95 100 -0.13010 6 Singlet-A 5.2718 235.18 0.0181 0.000 89 96 0.14524 90 96 0.63106 90 97 0.13969 93 96 -0.10446 7 Singlet-A 5.3520 231.66 0.0939 0.000 88 96 0.18119 88 97 -0.16758 89 96 -0.11019 92 96 -0.33677 92 97 0.10467 93 97 0.45042 93 100 0.11559 94 98 -0.11145 95 98 -0.11877 8 Singlet-A 5.4022 229.51 0.1379 0.000 91 98 0.16358 91 99 0.20051 93 97 0.10374 94 98 0.42460 94 99 -0.36289 95 98 0.23264 95 99 -0.12835 9 Singlet-A 5.5097 225.03 0.0280 0.000 89 96 0.13309 91 96 0.13503 92 96 -0.30042 92 97 0.10203 92 98 0.12728 93 97 -0.17771 93 98 -0.13373 95 98 0.38493 95 99 0.30203 10 Singlet-A 5.5944 221.62 0.1367 0.000 88 96 -0.16203 91 96 -0.19056 92 96 0.17895 93 97 0.26407 94 98 -0.36733 94 99 -0.13855 95 98 0.37365 PT61816.200S 2022-06-27T19:32:09.000 -19.18617 -19.18208 -19.17408 -19.17388 -19.17388 -19.13004 -14.36640 -14.32283 -14.32218 -10.32528 -10.31727 -10.29057 -10.29031 -10.25784 -10.22912 -10.22011 -10.21780 -10.21773 -10.21219 -10.21145 -10.21037 -10.19133 -10.19006 -10.18903 -10.17938 -10.16984 -1.12574 -1.11721 -1.09562 -1.09521 -1.09259 -1.03720 -0.98829 -0.90798 -0.90508 -0.87235 -0.80902 -0.79153 -0.77637 -0.74243 -0.73686 -0.72805 -0.70106 -0.68794 -0.68435 -0.65140 -0.63727 -0.62005 -0.59201 -0.57422 -0.56566 -0.55223 -0.54247 -0.52333 -0.52227 -0.50453 -0.49984 -0.49560 -0.49414 -0.48422 -0.47863 -0.47728 -0.47613 -0.47494 -0.46935 -0.44766 -0.44161 -0.43882 -0.43124 -0.42596 -0.42213 -0.41854 -0.40699 -0.40266 -0.39596 -0.38264 -0.38069 -0.37702 -0.37256 -0.37208 -0.36600 -0.36554 -0.36155 -0.35843 -0.33855 -0.32349 -0.31788 -0.30883 -0.29355 -0.29185 -0.28780 -0.28486 -0.26859 -0.24964 -0.24626 -0.05833 -0.04254 -0.02286 -0.02117 -0.00567 0.00255 0.01044 0.01301 0.01928 0.02147 0.02582 0.03008 0.03064 0.03568 0.03877 0.04157 0.04454 0.05107 0.05270 0.05573 0.05873 0.06372 0.06554 0.06608 0.06901 0.07387 0.07702 0.08190 0.08583 0.08997 0.09450 0.09656 0.10025 0.10661 0.10708 0.10994 0.11080 0.11306 0.11547 0.11970 0.12249 0.12608 0.12886 0.13360 0.13642 0.13976 0.14150 0.14539 0.14735 0.15020 0.15264 0.15390 0.15717 0.15979 0.16196 0.16331 0.16537 0.17025 0.17264 0.17356 0.17907 0.18321 0.18598 0.19214 0.19266 0.19566 0.19600 0.19885 0.20311 0.20358 0.20558 0.20861 0.21021 0.21570 0.21723 0.22045 0.22432 0.22566 0.22712 0.23058 0.23452 0.23537 0.24152 0.24444 0.24633 0.24777 0.25059 0.25235 0.25597 0.25808 0.26000 0.26150 0.26502 0.26647 0.27213 0.27281 0.27584 0.28028 0.28359 0.28561 0.28812 0.29064 0.29272 0.29823 0.30000 0.30283 0.30455 0.30809 0.30902 0.31487 0.31895 0.32048 0.32466 0.32749 0.33169 0.33325 0.33743 0.33997 0.34118 0.34347 0.35052 0.35066 0.35335 0.35721 0.36018 0.36296 0.36633 0.37129 0.37451 0.37641 0.37877 0.38532 0.39200 0.39415 0.40471 0.40863 0.41618 0.41742 0.42333 0.42860 0.43294 0.44081 0.44346 0.44996 0.45364 0.45788 0.45888 0.46236 0.46659 0.46833 0.48074 0.48294 0.48945 0.49449 0.49901 0.51045 0.51690 0.52061 0.52589 0.53360 0.53761 0.54527 0.55122 0.55662 0.56273 0.56673 0.57053 0.57804 0.58235 0.58663 0.58875 0.60406 0.60762 0.60980 0.61349 0.61738 0.62101 0.62857 0.63385 0.63753 0.64645 0.64944 0.65449 0.65484 0.65831 0.66866 0.67100 0.67971 0.68188 0.69163 0.69187 0.69817 0.70559 0.71012 0.71274 0.71545 0.71925 0.72362 0.72776 0.73196 0.73791 0.74207 0.74267 0.75425 0.75610 0.76074 0.76383 0.77042 0.77368 0.78316 0.78448 0.80007 0.80372 0.80995 0.81409 0.82779 0.83449 0.84278 0.84859 0.85436 0.87440 0.87874 0.88792 0.90118 0.90634 0.91136 0.91814 0.92383 0.94148 0.94620 0.95286 0.95835 0.96253 0.96841 0.98350 0.99061 0.99549 1.00754 1.00985 1.01405 1.01742 1.01958 1.02559 1.03102 1.03864 1.05223 1.05526 1.06318 1.07483 1.07913 1.08413 1.08479 1.09539 1.10179 1.10408 1.10962 1.11613 1.12700 1.14319 1.14866 1.15513 1.16029 1.16813 1.18344 1.19572 1.19942 1.20888 1.21633 1.22615 1.22881 1.24267 1.25129 1.26566 1.27421 1.27907 1.28954 1.30097 1.31084 1.33231 1.33505 1.34239 1.34690 1.35818 1.36302 1.36575 1.36720 1.37996 1.39327 1.40583 1.41714 1.42550 1.44666 1.44705 1.45246 1.45443 1.45700 1.46409 1.47362 1.48043 1.48776 1.49992 1.51263 1.51658 1.52344 1.53684 1.54179 1.54588 1.55097 1.55250 1.56018 1.56716 1.56900 1.57883 1.58282 1.58899 1.59971 1.60409 1.60622 1.61668 1.62970 1.63097 1.63357 1.64143 1.65528 1.66124 1.66703 1.67492 1.67729 1.68192 1.69402 1.70080 1.70565 1.71049 1.71308 1.71933 1.72190 1.73074 1.74093 1.74222 1.75131 1.76209 1.77348 1.77986 1.78913 1.79173 1.79903 1.80444 1.81146 1.82936 1.83691 1.84288 1.86942 1.87352 1.88085 1.89847 1.90369 1.91809 1.92948 1.93690 1.94305 1.95599 1.96000 1.96613 1.97712 1.98376 1.99164 2.00216 2.00508 2.00951 2.02046 2.03203 2.03490 2.04900 2.06360 2.08275 2.09453 2.10261 2.10930 2.11619 2.11719 2.12085 2.12589 2.12748 2.14815 2.14923 2.17600 2.18116 2.20264 2.20928 2.21285 2.22326 2.24919 2.26393 2.29188 2.30679 2.32302 2.33805 2.35155 2.35565 2.37075 2.39131 2.41321 2.43054 2.43325 2.43395 2.44919 2.45251 2.45430 2.46436 2.48068 2.48897 2.49984 2.51098 2.51203 2.53333 2.53407 2.53805 2.54060 2.54531 2.54958 2.55142 2.56175 2.57558 2.58876 2.60176 2.60854 2.62050 2.62596 2.64955 2.66309 2.67052 2.67623 2.68940 2.69345 2.71558 2.72634 2.73051 2.73601 2.75179 2.75690 2.75802 2.76408 2.77348 2.77797 2.78686 2.78934 2.80404 2.80784 2.81589 2.82279 2.83301 2.83933 2.84394 2.84690 2.85675 2.86643 2.87721 2.88578 2.89382 2.89909 2.91094 2.95789 2.97546 2.98134 2.98878 3.00707 3.00931 3.02977 3.03488 3.03860 3.04217 3.06113 3.07686 3.09314 3.09769 3.11441 3.12050 3.12973 3.13424 3.15178 3.16967 3.18092 3.21051 3.21941 3.22490 3.23262 3.23566 3.24560 3.26326 3.29971 3.31729 3.34046 3.35588 3.36499 3.37196 3.37828 3.40355 3.42994 3.45467 3.47346 3.52359 3.54798 3.56103 3.57183 3.60769 3.67177 3.68430 3.70127 3.78494 3.78885 3.79021 3.79402 3.80047 3.80201 3.80398 3.81782 3.83546 3.85480 3.88579 3.89562 3.94923 3.97089 3.98115 3.98652 3.99754 4.00263 4.04523 4.05683 4.07147 4.07552 4.12178 4.13170 4.14776 4.19083 4.23483 4.27822 4.29715 4.31262 4.45431 4.45867 4.61389 4.70376 4.84515 4.91017 5.00536 5.01281 5.02185 5.10769 5.13048 5.18732 5.25164 5.28044 5.35122 5.37721 5.39627 5.45923 5.47376 5.60985 5.72259 5.73532 5.82628 5.88858 5.96253 23.58211 23.72711 23.83698 23.89688 23.90123 23.91592 23.92046 23.92564 23.92668 23.93757 23.94819 23.96027 23.99131 24.06298 24.07667 24.10545 24.17522 35.56837 35.64179 35.71190 49.90582 49.92251 49.93015 49.97337 49.99654 50.01283 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 0.000897 0.062081 -0.264303 0.080733 -0.233977 -0.239142 -0.354902 -0.252414 -0.010789 0.647501 0.926149 -0.621610 -0.522519 0.017811 0.344140 -0.228618 -0.920857 -0.759630 -0.346912 0.283083 0.442242 -0.551719 -0.209745 -0.255815 -0.257184 -0.228503 0.179210 0.179680 0.179762 0.199104 0.193229 0.182771 0.174092 0.182904 0.185283 0.186638 0.167284 0.168503 0.178671 0.180845 0.186581 0.181101 0.185523 0.180126 0.182693 -0.00000 3.9532 -1.8093 -1.4871 4.5949 -131.9918 -120.2120 -145.5029 -2.0679 3.9530 3.5491 0.5771 12.3569 -12.9340 -2.0679 3.9530 3.5491 26.5440 30.4229 42.1312 21.2961 50.6292 -32.0333 21.9444 -8.9773 -13.2224 36.8101 -8266.2444 -2266.8970 -1798.7175 -243.1117 193.7388 32.4619 -31.9024 132.0991 7.4034 -1606.4369 -1629.6211 -636.8541 19.4873 36.0396 50.6603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 APULGAR 2022-06-27T00:00:00.000 0 Electronicspectrum pyriminobac_methyl_Z CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2080669 RMSD=1.372e-09 PG=C01 [X(C17H19N3O6)] 0 1.2774808127 -0.4756494526 1.3774983288 0 -1.7459357788 1.6458070991 1.6840018839 0 -0.2899491462 1.592283989 -0.0351299739 0 -4.6579453226 1.0790463837 -0.7247301272 0 5.1168941505 1.4132244155 -0.2011002795 0 2.524423957 -1.284957008 -3.0021095571 0 -3.4442769318 0.4280467642 -0.4685361202 0 3.1697640425 0.4584219048 0.6154739849 0 1.8506540065 -0.9202416867 -0.8165965094 0 -2.2985573755 -1.1672721648 0.8020365344 0 -1.0793062765 -0.469470884 0.9111987669 0 0.0875814369 -1.1849118849 1.1780568919 0 -2.3067764197 -2.5536534974 0.9928211631 0 -3.5577659354 -0.4662735366 0.445751331 0 0.0781527009 -2.5577706071 1.3724252416 0 -1.1300407834 -3.2417893434 1.2746830767 0 -0.9930595688 1.019187491 0.7745624953 0 -4.8481694036 -0.798801131 1.1348693425 0 2.1315921759 -0.3129447202 0.3231227543 0 4.0318140536 0.6443665927 -0.3905951396 0 2.7310178445 -0.7120972045 -1.804832285 0 3.8647334616 0.0765150397 -1.6512542207 0 -1.8310000778 3.0895052778 1.5676453854 0 -4.4484103544 2.1230927093 -1.6870014977 0 5.3209974487 2.0249556762 1.0928628567 0 1.3460572209 -2.1041735219 -3.1838349826 0 -3.2379748464 -3.0994221819 0.9037544659 0 1.0057353708 -3.0679141 1.5994557919 0 -1.1533292786 -4.3154680647 1.4165177407 0 -5.5907079012 -1.1489351089 0.4124506462 0 -5.2515384142 0.1063701472 1.5981958234 0 -4.7090489683 -1.5558705269 1.9039362029 0 4.568267354 0.2393992118 -2.4540433607 0 -2.4984832484 3.4016432156 2.3669242806 0 -2.2467127685 3.3546473062 0.5942571014 0 -0.8450218495 3.5371715043 1.6934387189 0 -3.7487081558 2.8685519089 -1.2991132081 0 -4.0766696359 1.7126873022 -2.6295781518 0 -5.4277260321 2.5766468334 -1.8402493632 0 4.4959948088 2.6953659836 1.3365235282 0 6.2458998483 2.5890202873 0.9915995352 0 5.4276579355 1.2632970901 1.8661625547 0 1.3994264627 -2.4433263669 -4.216246189 0 1.3626015885 -2.9580250738 -2.5055827949 0 0.4408093308 -1.5167758436 -3.0264076881 Gaussian 16 27-Jun-2022 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 scrf=(smd,Solvent=Water) 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:1.2775,-.4756,1.3775;-1.7459,1.6458,1.684;-.2899,1.5923,-.0351;-4.6579,1.079,-.7247;5.1169,1.4132,-.2011;2.5244,-1.285,-3.0021;-3.4443,.428,-.4685;3.1698,.4584,.6155;1.8507,-.9202,-.8166;-2.2986,-1.1673,.802;-1.0793,-.4695,.9112;.0876,-1.1849,1.1781;-2.3068,-2.5537,.9928;-3.5578,-.4663,.4458;.0782,-2.5578,1.3724;-1.13,-3.2418,1.2747;-.9931,1.0192,.7746;-4.8482,-.7988,1.1349;2.1316,-.3129,.3231;4.0318,.6444,-.3906;2.731,-.7121,-1.8048;3.8647,.0765,-1.6513;-1.831,3.0895,1.5676;-4.4484,2.1231,-1.687;5.321,2.025,1.0929;1.3461,-2.1042,-3.1838;-3.238,-3.0994,.9038;1.0057,-3.0679,1.5995;-1.1533,-4.3155,1.4165;-5.5907,-1.1489,.4125;-5.2515,.1064,1.5982;-4.709,-1.5559,1.9039;4.5683,.2394,-2.454;-2.4985,3.4016,2.3669;-2.2467,3.3546,.5943;-.845,3.5372,1.6934;-3.7487,2.8686,-1.2991;-4.0767,1.7127,-2.6296;-5.4277,2.5766,-1.8402;4.496,2.6954,1.3365;6.2459,2.589,.9916;5.4277,1.2633,1.8662;1.3994,-2.4433,-4.2162;1.3626,-2.958,-2.5056;.4408,-1.5168,-3.0264; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyriminobac_methyl_Z CONF44 water 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) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1341 A 1185 A 1185 1717 1341 95 95 2412.4998904046 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 -0.0451819194 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.706153 0.000000 2.954438 2.253481 0.000000 6.485810 3.821388 4.451781 0.000000 4.560802 7.120824 5.412353 9.794557 0.000000 4.625020 6.984625 5.000218 7.896923 4.674049 0.000000 5.149709 3.000120 3.390144 1.400866 8.621818 6.706621 0.000000 2.243637 5.168727 3.698452 7.965824 2.317274 4.067277 6.702353 0.000000 2.310896 5.076717 3.391999 6.809365 4.061062 2.315912 5.474972 2.385705 0.000000 3.687485 2.999445 3.514329 3.597732 7.915439 6.143820 2.339246 5.707909 4.460600 0.000000 2.402482 2.348621 2.401969 4.228573 6.570742 5.381995 2.881370 4.359247 3.431201 1.409048 0.000000 1.399532 3.410386 3.054041 5.591612 5.826352 4.839628 4.217455 3.537922 2.675279 2.415649 1.394524 0.000000 4.160887 4.292755 4.723672 4.655587 8.501321 6.396058 3.509987 6.261588 4.819362 1.399471 2.420158 2.764184 0.000000 4.924211 3.045797 3.891983 2.228999 8.899475 7.039249 1.283982 6.792903 5.572308 1.484569 2.521788 3.786987 2.494277 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6.592537 7.978036 6.517422 10.506173 3.966051 2.724777 4.964902 4.027829 7.490812 10.530952 1.090639 7.314492 9.749499 6.195476 8.639108 11.372622 10.745023 10.521500 4.522289 8.224780 8.055275 6.674343 9.838776 10.523587 11.545637 1.788668 1.786595 0.000000 5.930987 7.837553 6.051601 7.828764 6.694322 2.020289 6.763991 5.907602 3.752467 6.362905 6.027513 5.692368 6.393942 7.086375 5.743876 6.098037 6.528489 8.388764 5.067589 5.576640 3.253492 4.359647 8.631413 7.838779 7.970627 1.088001 6.939046 5.862379 6.461386 8.483057 9.194782 8.692392 4.510424 9.627850 8.369694 8.702200 7.951667 7.055324 8.800881 8.174848 8.714039 8.182995 0.000000 4.609529 6.957794 5.435014 7.464340 6.205898 2.096551 6.222630 4.967790 2.691362 5.248926 4.881620 4.282383 5.085930 6.255335 4.104748 4.536981 5.668043 7.515904 3.948338 4.957327 2.721729 4.024795 7.960082 7.762454 7.310801 1.090579 5.727903 4.121986 4.853394 7.754756 8.365307 7.633796 4.527965 8.893519 7.904808 8.043193 7.844110 7.170537 8.785432 7.519359 8.175977 7.311388 1.786796 0.000000 4.601994 6.080439 4.375843 6.167115 6.199438 2.096612 5.041720 4.961038 2.688267 4.720516 4.348832 4.232307 4.977805 5.398893 4.534856 4.893120 4.788994 6.767940 3.940471 4.951097 2.717501 4.019064 6.890883 6.240763 7.302636 1.090547 5.611096 4.911597 5.487581 6.952716 7.511617 7.129576 4.521909 7.868819 6.637978 7.033683 6.306085 5.567272 7.252778 7.295330 8.167069 7.518957 1.786941 1.788340 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:-1.1274,-.0325,-1.5542;1.9021,2.0086,-.9282;.2611,1.524,.5382;4.5251,.7225,1.5353;-5.1289,1.4531,.0525;-2.8586,-1.9806,2.2665;3.3511,.2002,.9773;-3.0978,.7071,-.7767;-1.9433,-1.0475,.3548;2.3635,-.9525,-.8025;1.1614,-.2187,-.8481;.0353,-.8013,-1.4289;2.3992,-2.2327,-1.3668;3.5712,-.411,-.1302;.0726,-2.0675,-1.9927;1.2649,-2.7846,-1.9554;1.0538,1.1767,-.3158;4.9328,-.5761,-.7381;-2.0961,-.1428,-.5965;-4.069,.6326,.1404;-2.9308,-1.0953,1.259;-4.0432,-.2643,1.2055;1.9672,3.3618,-.4089;4.2035,1.467,2.7194;-5.1879,2.4024,-1.0364;-1.7049,-2.8499,2.3433;3.3167,-2.807,-1.3301;-.8211,-2.4701,-2.4524;1.3088,-3.7781,-2.3849;5.5902,-1.1314,-.0634;5.3821,.4103,-.886;4.8849,-1.0885,-1.6968;-4.8338,-.3094,1.9396;2.7196,3.8634,-1.0124;2.2689,3.3377,.6394;.9999,3.8534,-.5138;3.549,2.3091,2.4781;3.7292,.8235,3.4651;5.1572,1.8341,3.0988;-4.3435,3.0913,-.9931;-6.1207,2.9417,-.8856;-5.203,1.8859,-1.9968;-1.8733,-3.4583,3.2295;-1.6409,-3.4836,1.458;-.7902,-2.2667,2.4549; 0.3142802 0.1254008 0.1165446 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= 1.11D-06 NBF= 1185 NBsUse= 1180 1.00D-06 EigRej= 9.54D-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= 1303 1303 1303 1303 1303 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.21362261746 -1275.29819485114 -0.084572233678 -1275.29831076771 -0.000115916571 -1275.29864045956 -0.000329691848 -1275.29867626139 -0.000035801831 -1275.29868183354 -0.000005572153 -1275.29868231807 -0.000000484536 -1275.29868235572 -0.000000037642 -1275.29868236103 -0.000000005314 -1275.29868236134 -0.000000000309 -1275.29868236143 -0.000000000092 -1275.29868236160 -0.000000000167 -1275.29868236 12 1.269743165768e+03 -7.808147329674e+03 2.850633214868e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243091898 LenY= 4241292276 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. PT51811.700S 2022-06-27T20:08:13.000 -19.18478 -19.18106 -19.17347 -19.17310 -19.17294 -19.12792 -14.36510 -14.31977 -14.31921 -10.32147 -10.31338 -10.28701 -10.28686 -10.25532 -10.22672 -10.21796 -10.21566 -10.21557 -10.21022 -10.20914 -10.20824 -10.18942 -10.18790 -10.18701 -10.17623 -10.16826 -1.12151 -1.11297 -1.09182 -1.09145 -1.08889 -1.03319 -0.98369 -0.90481 -0.90093 -0.86939 -0.80561 -0.78903 -0.77371 -0.73975 -0.73455 -0.72626 -0.69865 -0.68583 -0.68108 -0.64936 -0.63419 -0.61770 -0.58952 -0.57233 -0.56275 -0.55013 -0.54034 -0.52059 -0.52025 -0.50222 -0.49790 -0.49419 -0.49234 -0.48293 -0.47670 -0.47550 -0.47456 -0.47402 -0.46837 -0.44616 -0.44014 -0.43745 -0.42962 -0.42495 -0.42074 -0.41672 -0.40547 -0.40167 -0.39454 -0.38138 -0.37964 -0.37586 -0.37124 -0.37081 -0.36475 -0.36451 -0.36073 -0.35760 -0.33658 -0.32261 -0.31688 -0.30733 -0.29207 -0.29074 -0.28649 -0.28367 -0.26750 -0.24836 -0.24526 -0.05763 -0.04148 -0.02110 -0.01939 -0.00444 0.00158 0.00976 0.01232 0.01915 0.02042 0.02484 0.02907 0.02958 0.03470 0.03786 0.04082 0.04334 0.05013 0.05149 0.05496 0.05814 0.06227 0.06415 0.06508 0.06798 0.07220 0.07528 0.08115 0.08427 0.08848 0.09294 0.09507 0.09854 0.10424 0.10528 0.10845 0.10983 0.11228 0.11322 0.11792 0.12049 0.12459 0.12705 0.13223 0.13484 0.13922 0.13993 0.14325 0.14543 0.14787 0.15046 0.15141 0.15394 0.15684 0.15934 0.16101 0.16237 0.16771 0.16955 0.17097 0.17492 0.18096 0.18301 0.18648 0.19040 0.19108 0.19324 0.19332 0.19814 0.19861 0.20144 0.20426 0.20692 0.20956 0.21197 0.21574 0.21805 0.21995 0.22273 0.22727 0.22992 0.23416 0.23647 0.23851 0.23939 0.24149 0.24416 0.24520 0.25031 0.25162 0.25395 0.25535 0.25898 0.26051 0.26234 0.26609 0.26925 0.27116 0.27243 0.27650 0.27931 0.28153 0.28830 0.28993 0.29155 0.29336 0.29492 0.29660 0.29893 0.30286 0.30592 0.30795 0.31233 0.31334 0.31699 0.31964 0.32106 0.32339 0.32847 0.32946 0.33403 0.33635 0.34115 0.34193 0.34493 0.34679 0.34973 0.35273 0.35503 0.35676 0.35788 0.35967 0.36222 0.36641 0.37443 0.37671 0.37992 0.38056 0.38688 0.39214 0.39734 0.40145 0.40325 0.40682 0.41369 0.41654 0.41812 0.42001 0.42462 0.42788 0.43014 0.43535 0.43573 0.43943 0.44295 0.44393 0.44703 0.45262 0.45461 0.45686 0.46388 0.46917 0.47094 0.47489 0.47797 0.48092 0.48381 0.48588 0.49015 0.49071 0.49122 0.49793 0.50294 0.50536 0.50716 0.50780 0.51498 0.51722 0.52128 0.52333 0.52957 0.53478 0.53672 0.54083 0.54500 0.54799 0.55186 0.55826 0.56135 0.56523 0.57187 0.57567 0.57909 0.58116 0.58828 0.59207 0.59657 0.60106 0.60332 0.60752 0.61225 0.61520 0.61603 0.62267 0.62812 0.63021 0.63524 0.64199 0.64414 0.64538 0.65072 0.65268 0.65494 0.65824 0.66098 0.66464 0.66854 0.67113 0.67682 0.68047 0.68263 0.68645 0.68829 0.69142 0.69537 0.70011 0.70538 0.70663 0.70931 0.71467 0.71612 0.72059 0.72727 0.72870 0.73081 0.73452 0.73998 0.74370 0.74514 0.75264 0.75794 0.76253 0.76524 0.76905 0.77264 0.77426 0.77631 0.77754 0.78315 0.79409 0.79706 0.80080 0.80358 0.80487 0.81238 0.81590 0.81840 0.82152 0.82730 0.83342 0.83514 0.84589 0.84936 0.85516 0.85687 0.85969 0.86785 0.86979 0.87227 0.87665 0.87970 0.88333 0.89017 0.89309 0.89860 0.90049 0.90897 0.91133 0.91881 0.92292 0.92832 0.93323 0.94017 0.94154 0.94733 0.95752 0.96218 0.96516 0.96925 0.97066 0.97196 0.98124 0.98515 0.99198 0.99306 1.00002 1.00255 1.00537 1.01074 1.01468 1.02081 1.02287 1.02721 1.03350 1.03924 1.04273 1.04823 1.04988 1.05505 1.05890 1.05926 1.06775 1.07324 1.07421 1.08171 1.08367 1.08606 1.08724 1.09692 1.09949 1.10507 1.10666 1.11090 1.11987 1.12346 1.12474 1.12658 1.12908 1.13799 1.14409 1.14676 1.14973 1.15691 1.16351 1.16591 1.16725 1.17450 1.17843 1.18159 1.18864 1.19106 1.19305 1.19797 1.20300 1.20641 1.21044 1.21424 1.22080 1.22320 1.22833 1.23223 1.23737 1.23989 1.24072 1.24242 1.24633 1.25279 1.25431 1.25943 1.26052 1.26833 1.27214 1.27396 1.27756 1.28031 1.28573 1.29169 1.29444 1.29851 1.30405 1.30507 1.31523 1.32170 1.32501 1.32761 1.33432 1.33857 1.34173 1.34487 1.34796 1.35324 1.36059 1.36288 1.36877 1.37031 1.38120 1.38256 1.38536 1.38755 1.39714 1.39882 1.40355 1.40745 1.41128 1.41408 1.42834 1.42995 1.43184 1.44502 1.44866 1.45353 1.45509 1.45875 1.46328 1.46975 1.47534 1.47881 1.48126 1.48916 1.49809 1.50260 1.50430 1.50771 1.51168 1.51949 1.52422 1.52987 1.53586 1.54935 1.55345 1.55802 1.56480 1.56839 1.57213 1.57661 1.58552 1.58678 1.59456 1.60518 1.61336 1.61615 1.62678 1.63590 1.63754 1.64352 1.64800 1.65348 1.66139 1.66904 1.68460 1.68858 1.69645 1.70468 1.71967 1.72592 1.73818 1.74555 1.75282 1.77212 1.77656 1.77966 1.78709 1.80536 1.80846 1.81262 1.81720 1.82062 1.83338 1.83755 1.84668 1.85364 1.87464 1.88092 1.89487 1.89666 1.91651 1.92153 1.92819 1.93500 1.94018 1.94879 1.95400 1.95853 1.95871 1.96627 1.97031 1.97269 1.98109 1.98718 1.99218 2.00227 2.00766 2.01147 2.01616 2.01800 2.03448 2.03932 2.04836 2.05045 2.05777 2.06638 2.07260 2.08373 2.08891 2.09441 2.09729 2.10228 2.10620 2.11150 2.11641 2.12328 2.12619 2.13469 2.13888 2.15184 2.15641 2.16610 2.17938 2.18303 2.19280 2.19311 2.19835 2.20468 2.22157 2.23029 2.23686 2.25077 2.25892 2.27277 2.27627 2.28496 2.30116 2.30758 2.30980 2.32678 2.34457 2.35605 2.36986 2.37936 2.39813 2.40390 2.41638 2.42064 2.43266 2.45061 2.47243 2.48151 2.49425 2.51478 2.52336 2.52837 2.54290 2.55897 2.56284 2.57031 2.59099 2.60150 2.60338 2.62855 2.63176 2.65059 2.66287 2.67987 2.70127 2.70537 2.71331 2.73261 2.73551 2.74336 2.75622 2.76328 2.77000 2.77976 2.77999 2.78328 2.79450 2.81015 2.81735 2.82563 2.83045 2.83541 2.84708 2.85800 2.86167 2.86479 2.87478 2.88181 2.88757 2.89211 2.89992 2.90277 2.90433 2.90570 2.91213 2.91997 2.92348 2.92949 2.93483 2.93812 2.94047 2.94789 2.95187 2.95493 2.95812 2.96401 2.96926 2.97869 2.98395 2.98746 2.99496 2.99554 2.99677 3.00877 3.01720 3.02166 3.03132 3.03552 3.03922 3.04934 3.05774 3.06532 3.07162 3.08442 3.08557 3.09527 3.09935 3.10265 3.11157 3.11640 3.12363 3.12777 3.13734 3.13839 3.15813 3.16401 3.17281 3.17926 3.19480 3.20541 3.21484 3.21974 3.23035 3.23314 3.24290 3.25418 3.26954 3.27443 3.28183 3.28495 3.29348 3.29462 3.30292 3.30936 3.31544 3.32230 3.32344 3.32824 3.34343 3.34920 3.35305 3.35570 3.35989 3.36569 3.36818 3.37306 3.38533 3.39325 3.40293 3.41750 3.42243 3.42709 3.43264 3.43765 3.44459 3.45344 3.46161 3.46622 3.47778 3.48153 3.49143 3.49404 3.50482 3.51412 3.52127 3.52563 3.53031 3.54054 3.54583 3.54751 3.55861 3.56547 3.57361 3.58021 3.58211 3.59015 3.59375 3.59640 3.60278 3.60689 3.61584 3.61727 3.63497 3.63876 3.64705 3.65224 3.66233 3.67290 3.67696 3.68591 3.68953 3.69657 3.70626 3.71488 3.73296 3.74291 3.75157 3.76420 3.77225 3.78292 3.78859 3.79383 3.80638 3.81464 3.81805 3.81831 3.82547 3.82813 3.84270 3.84925 3.86774 3.87368 3.87717 3.88815 3.90296 3.90544 3.92168 3.93532 3.94527 3.95447 3.96653 3.97533 3.98509 3.99813 4.00385 4.01397 4.02734 4.03481 4.05546 4.06865 4.09372 4.09673 4.11356 4.11706 4.13779 4.15910 4.16544 4.17786 4.19100 4.20039 4.20624 4.20956 4.22458 4.23236 4.24087 4.24561 4.24904 4.26190 4.27041 4.27693 4.27827 4.28405 4.28864 4.29658 4.30222 4.30904 4.31307 4.32006 4.33091 4.33307 4.34254 4.35019 4.35184 4.35419 4.36102 4.36464 4.37001 4.37540 4.38556 4.39182 4.40165 4.40660 4.40966 4.41958 4.42281 4.43272 4.43574 4.44591 4.45166 4.45798 4.46854 4.47415 4.48973 4.49441 4.50057 4.50095 4.50714 4.51359 4.51683 4.52346 4.53124 4.53901 4.54576 4.55291 4.56306 4.57476 4.58436 4.59452 4.59848 4.60512 4.61001 4.62571 4.64149 4.64674 4.68250 4.69058 4.69716 4.71097 4.72898 4.74033 4.75079 4.77236 4.77896 4.79472 4.80374 4.83871 4.85484 4.88621 4.89707 4.94265 4.98310 4.99240 5.00537 5.03243 5.06990 5.07401 5.09097 5.10077 5.12165 5.13103 5.14437 5.15628 5.16428 5.18540 5.20232 5.22112 5.23304 5.25329 5.26342 5.29368 5.30841 5.33075 5.34113 5.34740 5.35273 5.38147 5.40180 5.41797 5.42654 5.43627 5.46121 5.47843 5.51044 5.52303 5.52392 5.52718 5.56035 5.57611 5.59484 5.61281 5.62799 5.63172 5.65282 5.67079 5.67240 5.67542 5.68518 5.69254 5.70722 5.73011 5.73886 5.75726 5.76966 5.78275 5.79632 5.80773 5.82345 5.83608 5.84067 5.85032 5.85236 5.86061 5.87798 5.88387 5.89681 5.89934 5.92185 5.92714 5.93292 5.93840 5.95948 5.96524 5.97566 5.98511 6.01761 6.04241 6.09624 6.13165 6.15036 6.27679 6.30194 6.33475 6.35534 6.35950 6.36678 6.39630 6.46415 6.46649 6.53156 6.56953 6.60843 6.62439 6.75725 6.86677 6.91859 6.92559 6.93982 6.97175 7.06627 7.11276 7.14642 7.15943 7.16516 7.17264 7.18436 7.19029 7.26563 7.27020 7.27495 7.27836 7.28415 7.29306 7.31488 7.31907 7.32704 7.34308 7.34817 7.35863 7.36175 7.37442 7.38385 7.38622 7.39190 7.39581 7.41292 7.43813 7.45563 7.46547 7.47378 7.48079 7.49594 7.50534 7.52433 7.54427 7.55920 7.57558 7.59592 7.60920 7.63030 7.65181 7.67334 7.69113 7.71111 7.74941 7.75878 7.85326 7.87023 7.89978 7.92319 7.93147 7.94228 7.94692 7.94956 7.95091 7.95382 7.96317 7.97343 7.97908 7.98404 7.98937 8.00769 8.05013 8.07497 8.10086 8.10463 8.12252 8.14819 8.16580 8.16751 8.20122 8.24194 8.28299 8.28452 8.32420 8.35327 8.38556 8.40407 8.44381 8.49098 8.51722 8.54791 8.62730 8.69031 8.91075 9.39085 10.38485 10.40525 10.45974 10.49591 10.56997 10.62915 10.64520 10.71445 10.72979 11.08325 11.09355 11.22279 11.25024 11.35003 11.71146 14.40542 14.41363 14.41751 14.43700 14.45126 14.45866 14.46708 14.47617 14.48022 14.48390 14.49278 14.50531 14.52308 14.53710 14.54423 14.55647 14.64769 14.70114 14.78692 14.86898 14.94652 14.99593 15.02193 15.05224 15.08193 15.09294 15.10531 15.14363 15.15321 15.24296 24.10663 24.30248 24.30385 24.30448 24.30861 24.43181 24.60620 24.95050 24.98208 25.10786 25.11779 25.22105 25.23451 25.37276 25.40377 25.60181 25.78580 36.26289 36.33174 36.43331 50.23324 50.26134 50.26385 50.27098 50.32185 50.50786 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 -0.765341 -0.465048 -0.768858 -0.410520 -0.695728 -0.702967 -0.614234 -1.079403 -0.875740 0.521911 -0.088296 0.453660 -0.536378 0.628039 -0.152936 -0.066097 0.654948 -0.326976 0.858605 1.074178 1.179398 -0.622040 -0.122835 -0.117838 -0.098442 -0.118155 0.167016 0.171453 0.161498 0.178303 0.177362 0.169874 0.162017 0.164814 0.188970 0.172998 0.177342 0.162168 0.155145 0.178290 0.160861 0.177791 0.160791 0.179670 0.190730 -0.00000 3.9010 -1.7932 -1.5200 4.5546 -130.3748 -120.7249 -144.8209 -1.9151 3.1961 3.1163 1.5987 11.2486 -12.8473 -1.9151 3.1961 3.1163 24.2078 29.5246 41.1808 20.0749 50.3806 -29.1741 20.2078 -9.2801 -12.6496 35.7233 -8195.1897 -2278.9961 -1794.6560 -238.9784 182.0859 34.2005 -33.2872 123.6494 3.4902 -1605.8536 -1626.3256 -638.4672 17.5564 30.8732 51.9945 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 APULGAR 2022-06-27T00:00:00.000 0 Single Point pyriminobac_methyl_Z CONF44 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2986824 RMSD=2.573e-09 Dipole=-1.4782875,-0.8498577,0.5507465 Quadrupole=1.6463382,8.2320531,-9.8783913,0.9947156,1.4046778,2.7098737 PG=C01 [X(C17H19N3O6)] 0 1.2774808127 -0.4756494526 1.3774983288 0 -1.7459357788 1.6458070991 1.6840018839 0 -0.2899491462 1.592283989 -0.0351299739 0 -4.6579453226 1.0790463837 -0.7247301272 0 5.1168941505 1.4132244155 -0.2011002795 0 2.524423957 -1.284957008 -3.0021095571 0 -3.4442769318 0.4280467642 -0.4685361202 0 3.1697640425 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