Gaussian 16 GINC-BELVIS21 APULGAR Optimization phenmedipham CONF53 water EM64L-G16RevC.01 12-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 79 79 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C16H16N2O4)] C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 284.1821999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2499,-1.1674,-.9207;-.9202,-.6882,1.1769;5.5985,1.6349,.3074;3.5115,1.8395,-.5023;-2.2598,-.3107,-.6489;4.3202,-.154,.2883;-3.429,.2241,-.0959;-5.6353,1.1243,-.574;-4.4293,.5842,-1.001;3.2388,-1.0172,.1241;.9826,-1.5737,-.433;-3.6407,.4119,1.2685;-5.8373,1.3109,.7926;1.9788,-.6198,-.3204;-4.8463,.9551,1.6922;-6.7073,1.4724,-1.5633;3.4557,-2.3605,.4435;1.1761,-2.9043,-.1218;2.4365,-3.2861,.3187;-1.1424,-.711,-.0102;4.394,1.1662,-.0146;5.8397,3.0176,.0495;-4.2596,.4406,-2.0632;-2.8933,.1502,1.9991;-6.7673,1.7356,1.1501;1.7622,.4036,-.5825;-5.0054,1.1028,2.7526;-2.2438,-.4013,-1.6545;4.4314,-2.6802,.7888;.3741,-3.623,-.2248;-7.2844,2.3383,-1.2392;-6.2952,1.6919,-2.5475;-7.4104,.6456,-1.6836;2.6259,-4.3205,.5712;5.1575,-.5719,.6682;5.1474,3.6571,.5965;5.7821,3.2435,-1.015;6.8501,3.2107,.3981; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4138100/Gau-5217.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4138100/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/phenm #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 phenmedipham CONF53 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 22 22 22 11 20 20 21 22 21 7 20 28 10 21 35 9 12 9 13 16 23 14 17 14 18 15 24 15 25 26 27 31 32 33 19 29 19 30 34 36 37 38 1.3863 1.3542 1.208 1.332 1.4271 1.2124 1.3996 1.3479 1.0099 1.3933 1.3565 1.01 1.3963 1.3934 1.3887 1.394 1.4996 1.0851 1.3939 1.3977 1.3839 1.3801 1.3885 1.0774 1.3848 1.0831 1.0784 1.0824 1.0899 1.0894 1.0919 1.3825 1.0832 1.3887 1.0818 1.0816 1.0898 1.0897 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 21 7 7 20 10 10 21 5 5 9 9 9 13 7 7 8 6 6 14 1 1 14 7 7 15 8 8 15 10 10 11 12 12 13 8 8 8 31 31 32 10 10 19 11 11 19 17 17 18 1 1 2 3 3 4 3 3 3 36 36 37 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 22 20 28 28 21 35 35 9 12 12 13 16 16 8 23 23 14 17 17 14 18 18 15 24 24 15 25 25 11 26 26 13 27 27 31 32 33 32 33 33 19 29 29 19 30 30 18 34 34 2 5 5 4 6 6 36 37 38 37 38 38 116.6245 116.7478 128.2325 116.1633 115.6011 128.2314 115.5558 116.2055 116.165 124.4213 119.4137 118.6404 120.5444 120.8033 121.5446 119.2312 119.2241 124.2301 116.6167 119.1509 117.8101 119.116 123.044 118.9066 121.728 119.365 119.918 120.0274 120.0544 118.6975 121.9756 119.3261 121.5764 118.6781 119.7453 111.5158 111.8597 110.9306 107.9911 107.0588 107.2533 120.5575 119.7549 119.6874 117.6353 121.0089 121.3546 120.9144 119.3477 119.7377 123.0884 109.141 127.7706 124.0584 109.7345 126.207 111.7453 111.6234 105.7541 109.5785 108.996 109.0185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 11 11 22 22 21 21 21 20 20 28 28 7 7 28 28 21 21 35 35 10 10 35 35 5 5 12 12 5 5 9 9 13 13 16 16 9 9 16 16 9 9 9 13 13 13 6 6 17 17 6 6 14 14 1 1 18 18 1 1 14 14 7 7 24 24 8 8 25 25 10 10 29 29 11 11 30 30 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 11 11 20 20 21 21 22 22 22 7 7 7 7 20 20 20 20 10 10 10 10 21 21 21 21 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 14 18 2 5 4 6 36 37 38 9 12 9 12 1 2 1 2 14 17 14 17 3 4 3 4 8 23 8 23 15 24 15 24 7 23 7 23 15 25 15 25 31 32 33 31 32 33 11 26 11 26 19 29 19 29 10 26 10 26 19 30 19 30 13 27 13 27 12 27 12 27 18 34 18 34 17 34 17 34 -88.4335 93.4965 -2.3585 177.6174 -0.1403 179.982 60.1075 -62.9986 178.5736 178.5935 -1.34 -0.7398 179.3268 179.9301 -0.0955 -0.7335 179.2409 -4.4024 176.1572 176.6235 -2.8169 179.3097 -0.5648 -1.7219 178.4036 179.9365 -0.1936 -0.1265 179.7434 179.9005 0.1336 -0.0309 -179.7978 0.2454 -179.6246 -178.5102 1.6198 -0.2079 179.6554 178.5444 -1.5923 -147.2537 -26.1971 93.5118 34.0178 155.0744 -85.2167 -179.5521 0.7903 -0.125 -179.7827 179.6026 -0.5965 0.1324 179.9333 -177.8081 1.8588 0.1804 179.8474 177.7334 -1.863 -0.2301 -179.8265 0.0656 -179.7765 179.8381 -0.0039 0.0556 179.896 -179.8077 0.0328 -0.1882 179.9974 -179.9893 0.1964 0.23 -179.9563 179.825 -0.3614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 602 A 580 A 920 602 1647.2758568490 38 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= 580 RedAO= T EigKep= 1.34D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 9.64D-07 NBFU= 579 Berny optimization. local minimum Step number 31 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00092 0.00221 0.00443 0.01161 0.01490 0.01620 0.01760 0.01866 0.02053 0.02094 0.02164 0.02191 0.02198 0.02200 0.02212 0.02220 0.02237 0.02256 0.02259 0.02269 0.02276 0.02279 0.02299 0.02322 0.02322 0.02411 0.02528 0.02681 0.07135 0.07304 0.07725 0.07888 0.10247 0.10765 0.14467 0.15884 0.15983 0.15997 0.15998 0.16001 0.16001 0.16004 0.16008 0.16012 0.16017 0.16031 0.16040 0.16141 0.16179 0.16505 0.21607 0.22019 0.22263 0.23078 0.23180 0.23480 0.23556 0.23769 0.24357 0.24867 0.24897 0.25071 0.25140 0.25290 0.26712 0.28099 0.32564 0.34111 0.34624 0.34828 0.34838 0.34907 0.35136 0.35181 0.35322 0.35415 0.35622 0.35652 0.35733 0.35793 0.35821 0.36239 0.38151 0.38517 0.42805 0.43314 0.43390 0.43804 0.45300 0.45978 0.46063 0.46608 0.46702 0.46935 0.47390 0.47696 0.48245 0.48322 0.48819 0.49533 0.51705 0.54263 0.56872 0.58120 0.60024 0.96356 1.00468 -2.18767031e-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 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 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 2.65505 2.60190 2.30104 2.55777 2.73421 2.30925 2.67129 2.55657 1.91391 2.65861 2.57323 1.91359 2.65117 2.64239 2.63452 2.64910 2.84950 2.05190 2.64318 2.65392 2.62457 2.61770 2.63750 2.03794 2.62916 2.04984 2.03745 2.04933 2.06537 2.06366 2.06989 2.62461 2.04918 2.63805 2.04552 2.04746 2.06096 2.06099 2.05517 2.04521 2.02373 2.24394 2.02556 2.01345 2.24460 2.02403 2.01454 2.03089 2.16200 2.09027 2.07013 2.10634 2.10654 2.11704 2.08031 2.08584 2.15793 2.04004 2.08522 2.06572 2.06714 2.14913 2.07411 2.10910 2.09996 2.09673 2.08916 2.09729 2.06763 2.12760 2.08795 2.11809 2.07408 2.09101 1.93901 1.94669 1.92960 1.89406 1.87211 1.87970 2.10141 2.08385 2.09792 2.05528 2.09876 2.12914 2.10768 2.08514 2.09036 2.15247 1.89989 2.23081 2.15969 1.91319 2.21031 1.92606 1.92599 1.83480 1.92404 1.92577 1.92552 -1.38191 1.81051 -0.05742 3.09017 0.00009 3.14135 1.06495 -1.06583 3.14132 -3.09917 0.04911 0.01758 -3.11732 3.11618 -0.01907 -0.00072 -3.13597 -0.00122 3.13934 3.13447 -0.00815 3.13411 -0.00783 -0.00161 3.13963 -3.13747 0.00250 -0.00228 3.13770 3.13561 -0.00105 0.00092 -3.13574 0.00310 -3.13687 -3.11840 0.02482 -0.00262 3.13629 3.11888 -0.02539 -2.46163 -0.34596 1.74506 0.70048 2.81614 -1.37602 -3.13787 0.00034 0.00477 -3.14020 3.14040 -0.00198 -0.00218 3.13863 -3.09137 0.05352 -0.00316 -3.14145 3.08701 -0.05367 -0.00116 3.14135 -0.00049 -3.13783 3.13620 -0.00114 0.00136 3.13866 -3.13754 -0.00024 -0.00226 3.14098 3.14013 0.00018 0.00388 -3.13936 -3.13864 0.00130 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00006 -0.00006 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00000 -0.00002 -0.00002 -0.00033 -0.00033 -0.00034 -0.00032 -0.00031 -0.00032 -0.00004 -0.00004 0.00003 0.00003 0.00005 0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 2.65506 2.60195 2.30103 2.55778 2.73419 2.30925 2.67130 2.55655 1.91391 2.65861 2.57321 1.91359 2.65116 2.64239 2.63453 2.64910 2.84951 2.05190 2.64318 2.65392 2.62457 2.61769 2.63750 2.03794 2.62916 2.04984 2.03745 2.04933 2.06536 2.06366 2.06989 2.62461 2.04918 2.63805 2.04552 2.04746 2.06096 2.06099 2.05518 2.04517 2.02374 2.24393 2.02555 2.01346 2.24461 2.02402 2.01455 2.03090 2.16199 2.09028 2.07013 2.10634 2.10654 2.11704 2.08031 2.08584 2.15794 2.04003 2.08522 2.06569 2.06717 2.14913 2.07411 2.10910 2.09996 2.09673 2.08916 2.09729 2.06763 2.12761 2.08794 2.11808 2.07408 2.09101 1.93901 1.94669 1.92960 1.89406 1.87211 1.87969 2.10141 2.08385 2.09793 2.05529 2.09876 2.12914 2.10768 2.08514 2.09036 2.15246 1.89988 2.23083 2.15969 1.91319 2.21031 1.92607 1.92600 1.83481 1.92404 1.92576 1.92551 -1.38224 1.81018 -0.05755 3.09003 0.00020 3.14143 1.06485 -1.06594 3.14121 -3.09865 0.04969 0.01795 -3.11690 3.11615 -0.01910 -0.00060 -3.13585 -0.00048 3.14001 3.13460 -0.00809 3.13388 -0.00809 -0.00123 3.13998 -3.13741 0.00256 -0.00227 3.13770 3.13555 -0.00111 0.00092 -3.13573 0.00310 -3.13687 -3.11839 0.02483 -0.00262 3.13629 3.11886 -0.02541 -2.46196 -0.34629 1.74472 0.70016 2.81583 -1.37635 -3.13792 0.00029 0.00481 -3.14017 3.14045 -0.00193 -0.00220 3.13861 -3.09140 0.05350 -0.00318 -3.14147 3.08701 -0.05367 -0.00117 3.14134 -0.00050 -3.13782 3.13619 -0.00113 0.00137 3.13865 -3.13753 -0.00025 -0.00226 3.14099 3.14013 0.00019 0.00390 -3.13936 -3.13863 0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001339 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.567316e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 22 22 22 11 20 20 21 22 21 7 20 28 10 21 35 9 12 9 13 16 23 14 17 14 18 15 24 15 25 26 27 31 32 33 19 29 19 30 34 36 37 38 1.405 1.3769 1.2177 1.3535 1.4469 1.222 1.4136 1.3529 1.0128 1.4069 1.3617 1.0126 1.4029 1.3983 1.3941 1.4018 1.5079 1.0858 1.3987 1.4044 1.3889 1.3852 1.3957 1.0784 1.3913 1.0847 1.0782 1.0845 1.0929 1.092 1.0953 1.3889 1.0844 1.396 1.0824 1.0835 1.0906 1.0906 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 21 7 7 20 10 10 21 5 5 9 9 9 13 7 7 8 6 6 14 1 1 14 7 7 15 8 8 15 10 10 11 12 12 13 8 8 8 31 31 32 10 10 19 11 11 19 17 17 18 1 1 2 3 3 4 3 3 3 36 36 37 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 22 20 28 28 21 35 35 9 12 12 13 16 16 8 23 23 14 17 17 14 18 18 15 24 24 15 25 25 11 26 26 13 27 27 31 32 33 32 33 33 19 29 29 19 30 30 18 34 34 2 5 5 4 6 6 36 37 38 37 38 38 117.182 115.9514 128.5681 116.0558 115.3624 128.6064 115.9682 115.4247 116.3613 123.8737 119.7639 118.6097 120.6845 120.6956 121.2975 119.1928 119.5096 123.6401 116.8854 119.4744 118.3571 118.4386 123.1358 118.8376 120.8427 120.3191 120.1336 119.7003 120.1659 118.4667 121.9025 119.6305 121.3574 118.8361 119.806 111.0973 111.5373 110.5579 108.5214 107.2639 107.6989 120.4019 119.3961 120.202 117.7591 120.2499 121.991 120.7613 119.4697 119.7689 123.3275 108.8555 127.816 123.7413 109.6175 126.6412 110.355 110.3514 105.1264 110.2396 110.3384 110.3242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 11 11 22 22 21 21 21 20 20 28 28 7 7 28 28 21 21 35 35 10 10 35 35 5 5 12 12 5 5 9 9 13 13 16 16 9 9 16 16 9 9 9 13 13 13 6 6 17 17 6 6 14 14 1 1 18 18 1 1 14 14 7 7 24 24 8 8 25 25 10 10 29 29 11 11 30 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 11 11 20 20 21 21 22 22 22 7 7 7 7 20 20 20 20 10 10 10 10 21 21 21 21 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 14 18 2 5 4 6 36 37 38 9 12 9 12 1 2 1 2 14 17 14 17 3 4 3 4 8 23 8 23 15 24 15 24 7 23 7 23 15 25 15 25 31 32 33 31 32 33 11 26 11 26 19 29 19 29 10 26 10 26 19 30 19 30 13 27 13 27 12 27 12 27 18 34 18 34 17 34 17 -79.1778 103.7348 -3.2897 177.0537 0.0054 179.9861 61.0172 -61.0674 179.9842 -177.5694 2.8136 1.0074 -178.6096 178.5441 -1.0927 -0.041 -179.6778 -0.07 179.871 179.592 -0.4669 179.5713 -0.4487 -0.0923 179.8877 -179.7641 0.1432 -0.1304 179.7768 179.6574 -0.0601 0.0527 -179.6648 0.1777 -179.7292 -178.6713 1.4218 -0.1504 179.6963 178.6985 -1.4549 -141.0408 -19.8223 99.9845 40.1343 161.3528 -78.8404 -179.7869 0.0192 0.2735 -179.9204 179.9317 -0.1133 -0.1247 179.8303 -177.1227 3.0667 -0.1813 -179.9919 176.8724 -3.0751 -0.0666 179.9859 -0.0281 -179.7843 179.6909 -0.0653 0.0781 179.832 -179.7678 -0.0139 -0.1294 179.965 179.916 0.0103 0.2224 -179.8722 -179.8311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0319843454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2499,-1.1674,-.9207;-.9202,-.6882,1.1769;5.5985,1.6349,.3074;3.5115,1.8395,-.5023;-2.2598,-.3107,-.6489;4.3202,-.154,.2883;-3.429,.2241,-.0959;-5.6353,1.1243,-.574;-4.4293,.5842,-1.001;3.2388,-1.0172,.1241;.9826,-1.5737,-.433;-3.6407,.4119,1.2685;-5.8372,1.3109,.7926;1.9788,-.6198,-.3204;-4.8463,.9551,1.6921;-6.7073,1.4724,-1.5633;3.4557,-2.3605,.4435;1.176,-2.9043,-.1218;2.4365,-3.2861,.3187;-1.1424,-.711,-.0102;4.394,1.1662,-.0146;5.8397,3.0176,.0495;-4.2597,.4407,-2.0632;-2.8933,.1502,1.9991;-6.7673,1.7356,1.1501;1.7622,.4036,-.5825;-5.0054,1.1028,2.7526;-2.2438,-.4014,-1.6545;4.4314,-2.6802,.7888;.3741,-3.623,-.2248;-7.2844,2.3383,-1.2392;-6.2952,1.6919,-2.5475;-7.4104,.6456,-1.6836;2.6259,-4.3205,.5712;5.1575,-.5719,.6682;5.1474,3.6571,.5965;5.7821,3.2435,-1.015;6.8501,3.2107,.3981; 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0.5107866 0.1042135 0.0922721 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= 570 570 570 570 570 MxSgAt= 38 MxSgA2= 38. 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= 580 RedAO= T EigKep= 1.05D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 -9.08684804e-01 3.54432727e-01 -9.51646046e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002101207 -0.001276946 -0.014382444 0.001746203 0.000938470 0.017938969 0.012982252 -0.001281542 0.005056648 -0.011802868 0.010114787 -0.006969845 0.000958957 -0.000712229 -0.002486022 0.002841234 -0.001048603 0.001046427 -0.003032180 0.001249953 0.000580862 -0.001483096 0.000532831 -0.002108586 -0.000719393 -0.000001438 -0.004926061 -0.002514541 -0.002835957 -0.000171733 0.008095808 -0.002790491 0.002247426 0.003292130 -0.001080754 0.004678279 -0.003983294 0.001885780 0.002317807 -0.000606936 0.004920630 -0.001980514 -0.001016950 0.000707152 0.004935098 -0.002526603 0.001674606 -0.002798819 0.003818152 -0.003158167 0.001562417 -0.002759249 -0.004310694 -0.000941766 0.001183700 -0.004738198 0.001643051 -0.006045505 0.002364844 -0.004924030 -0.001169753 -0.007807667 0.001836069 0.004432160 0.011939630 -0.001199390 0.000514108 -0.000320142 -0.000623676 0.001536421 -0.000726793 -0.000892542 -0.001094973 0.000494199 -0.000052157 -0.000088330 -0.000178909 0.000521639 -0.000268126 0.000247340 0.001522433 0.000245054 -0.000371727 -0.002260189 0.001212752 0.000481971 0.000391241 -0.001368653 0.000780368 -0.000214379 -0.000842995 0.001484824 0.001241622 0.001373315 0.000077101 -0.001750522 -0.001308599 -0.002158137 0.000123230 0.000238928 -0.001452663 0.000214192 0.002332523 0.000434487 0.000774286 -0.002290145 -0.001333303 0.000885815 -0.001405856 -0.001771116 -0.001629838 0.001625554 -0.000973498 0.000795000 0.017938969 0.003914516 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1030.13003682667 -1030.13003892330 -0.000002096627 -1030.13003892344 -0.000000000142 -1030.13003894030 -0.000000016858 -1030.13003894091 -0.000000000611 -1030.13003894112 -0.000000000211 -1030.13003894115 -0.000000000029 -1030.13003894113 0.000000000015 -1030.13003894 8 1.025888671111e+03 -5.682711326394e+03 1.988058923081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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) PT168091.200S 2022-09-12T07:25:53.000 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.015765 -0.357179 -0.159188 -0.447632 -0.323038 -0.437512 0.135499 0.454973 -0.944697 0.132271 -0.163956 0.646060 -0.443452 0.328540 -0.475114 -0.504187 -0.791441 0.438496 -0.290883 -0.018724 0.321887 -0.176996 0.148945 0.163339 0.154949 0.178333 0.162756 0.374430 0.162266 0.162988 0.158606 0.157370 0.183826 0.171198 0.377289 0.177201 0.177796 0.180744 -0.00000 -19.18389 -19.17578 -19.12188 -19.11860 -14.36606 -14.36506 -10.34559 -10.34066 -10.24692 -10.23886 -10.23060 -10.21960 -10.18742 -10.18574 -10.18266 -10.18200 -10.17955 -10.17665 -10.17453 -10.17267 -10.16819 -10.16011 -1.13087 -1.12416 -1.04301 -1.03296 -0.96485 -0.96262 -0.86799 -0.85796 -0.78265 -0.77241 -0.76746 -0.74937 -0.72078 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4.01945 4.03241 4.04856 4.09919 4.11946 4.14491 4.15642 4.16112 4.16742 4.19981 4.34930 4.80174 4.80329 4.84554 4.85637 4.97152 5.03547 5.03684 5.05547 5.06064 5.12888 5.23247 5.27045 5.40592 5.46829 5.70942 5.77012 5.86488 5.91315 23.60520 23.62523 23.83178 23.85339 23.91264 23.92988 23.94275 23.94979 23.95323 23.98663 24.07116 24.07416 24.09539 24.09607 24.18734 24.18796 35.62763 35.63985 49.90341 49.94094 50.00782 50.01477 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.041114 -0.368265 -0.176298 -0.443541 -0.320536 -0.433235 0.156096 0.437786 -1.066952 -0.012793 -0.453003 0.694605 -0.368851 0.736996 -0.479513 -0.508131 -0.785248 0.462152 -0.369070 0.020451 0.354371 -0.159358 0.151545 0.165199 0.157576 0.180892 0.165391 0.373910 0.165283 0.165533 0.161121 0.158054 0.183689 0.174547 0.381941 0.178404 0.178178 0.182190 -0.00000 -7.73028167e-01 6.35163997e-01 -1.01017538e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9648 1.6144 -2.5676 3.6138 -72.5695 -116.0783 -128.3909 -1.0611 -12.9139 -2.7542 33.1101 -10.3987 -22.7113 -1.0611 -12.9139 -2.7542 -125.3290 1.7065 -11.4607 -89.7217 -61.6019 -12.4978 15.7414 -17.0290 10.0137 -22.6473 -10182.1229 -1971.9207 -607.1108 153.0704 -223.6703 253.3827 28.4019 -9.1621 -24.8448 -2025.9527 -2084.8067 -499.9020 -3.4735 -24.6392 26.8234 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2722,-1.2755,-.9256;-.8454,-.5451,1.1621;5.5779,1.6396,.3643;3.4099,1.861,-.279;-2.2586,-.3224,-.6507;4.3279,-.1904,.2528;-3.4133,.2879,-.1099;-5.6615,1.1075,-.5762;-4.476,.5081,-.999;3.2564,-1.0849,.0766;.9957,-1.6649,-.4621;-3.5356,.6764,1.2278;-5.7763,1.4952,.766;1.9762,-.6907,-.326;-4.7228,1.2777,1.6484;-6.8062,1.3106,-1.5366;3.5153,-2.4427,.3245;1.2258,-3.0095,-.2216;2.5096,-3.3888,.1744;-1.1208,-.686,-.0156;4.3448,1.16,.0788;5.7495,3.0693,.2233;-4.3697,.2061,-2.0365;-2.7276,.5203,1.9249;-6.6891,1.9676,1.1128;1.7347,.3405,-.5279;-4.8162,1.5821,2.685;-2.2901,-.5353,-1.6404;4.509,-2.7473,.6339;.4267,-3.7296,-.3421;-7.2971,2.272,-1.3659;-6.4699,1.2723,-2.5749;-7.5635,.5306,-1.4029;2.7262,-4.4324,.3691;5.2034,-.601,.5535;5.0793,3.6005,.9003;5.5636,3.3738,-.8074;6.7861,3.2586,.492; Gaussian 16 GINC-BELVIS21 APULGAR Optimization phenmedipham CONF53 water EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2722,-1.2755,-.9256;-.8454,-.5451,1.1621;5.5779,1.6396,.3643;3.4099,1.861,-.279;-2.2586,-.3224,-.6507;4.3279,-.1904,.2528;-3.4133,.2879,-.1099;-5.6615,1.1075,-.5762;-4.476,.5081,-.999;3.2564,-1.0849,.0766;.9957,-1.6649,-.4621;-3.5356,.6764,1.2278;-5.7763,1.4952,.766;1.9762,-.6907,-.326;-4.7228,1.2777,1.6484;-6.8062,1.3106,-1.5367;3.5153,-2.4427,.3245;1.2258,-3.0095,-.2216;2.5096,-3.3888,.1744;-1.1208,-.686,-.0156;4.3448,1.16,.0788;5.7495,3.0694,.2233;-4.3697,.2061,-2.0365;-2.7277,.5203,1.9249;-6.6891,1.9676,1.1128;1.7347,.3405,-.5279;-4.8162,1.5821,2.685;-2.2901,-.5353,-1.6404;4.509,-2.7473,.6339;.4267,-3.7296,-.3421;-7.2971,2.272,-1.3659;-6.4699,1.2723,-2.5749;-7.5635,.5306,-1.4029;2.7262,-4.4324,.3691;5.2034,-.601,.5535;5.0793,3.6005,.9003;5.5636,3.3738,-.8074;6.7861,3.2586,.492; Optimization phenmedipham CONF53 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/phenmedipham/water/CONF53/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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 22 22 22 11 20 20 21 22 21 7 20 28 10 21 35 9 12 9 13 16 23 14 17 14 18 15 24 15 25 26 27 31 32 33 19 29 19 30 34 36 37 38 1.405 1.3769 1.2177 1.3535 1.4469 1.222 1.4136 1.3529 1.0128 1.4069 1.3617 1.0126 1.4029 1.3983 1.3941 1.4018 1.5079 1.0858 1.3987 1.4044 1.3889 1.3852 1.3957 1.0784 1.3913 1.0847 1.0782 1.0845 1.0929 1.092 1.0953 1.3889 1.0844 1.396 1.0824 1.0835 1.0906 1.0906 1.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 21 7 7 20 10 10 21 5 5 9 9 9 13 7 7 8 6 6 14 1 1 14 7 7 15 8 8 15 10 10 11 12 12 13 8 8 8 31 31 32 10 10 19 11 11 19 17 17 18 1 1 2 3 3 4 3 3 3 36 36 37 1 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 20 22 20 28 28 21 35 35 9 12 12 13 16 16 8 23 23 14 17 17 14 18 18 15 24 24 15 25 25 11 26 26 13 27 27 31 32 33 32 33 33 19 29 29 19 30 30 18 34 34 2 5 5 4 6 6 36 37 38 37 38 38 117.182 115.9514 128.5681 116.0558 115.3624 128.6064 115.9682 115.4247 116.3613 123.8737 119.7639 118.6097 120.6845 120.6956 121.2975 119.1928 119.5096 123.6401 116.8854 119.4744 118.3571 118.4386 123.1358 118.8376 120.8427 120.3191 120.1336 119.7003 120.1659 118.4667 121.9025 119.6305 121.3574 118.8361 119.806 111.0973 111.5373 110.5579 108.5214 107.2639 107.6989 120.4019 119.3961 120.202 117.7591 120.2499 121.991 120.7613 119.4697 119.7689 123.3275 108.8555 127.816 123.7413 109.6175 126.6412 110.355 110.3514 105.1264 110.2396 110.3384 110.3242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 20 11 11 22 22 21 21 21 20 20 28 28 7 7 28 28 21 21 35 35 10 10 35 35 5 5 12 12 5 5 9 9 13 13 16 16 9 9 16 16 9 9 9 13 13 13 6 6 17 17 6 6 14 14 1 1 18 18 1 1 14 14 7 7 24 24 8 8 25 25 10 10 29 29 11 11 30 30 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 11 11 20 20 21 21 22 22 22 7 7 7 7 20 20 20 20 10 10 10 10 21 21 21 21 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 14 18 2 5 4 6 36 37 38 9 12 9 12 1 2 1 2 14 17 14 17 3 4 3 4 8 23 8 23 15 24 15 24 7 23 7 23 15 25 15 25 31 32 33 31 32 33 11 26 11 26 19 29 19 29 10 26 10 26 19 30 19 30 13 27 13 27 12 27 12 27 18 34 18 34 17 34 17 34 -79.1778 103.7348 -3.2897 177.0537 0.0054 179.9861 61.0172 -61.0674 179.9842 -177.5694 2.8136 1.0074 -178.6096 178.5441 -1.0927 -0.041 -179.6778 -0.07 179.871 179.592 -0.4669 179.5713 -0.4487 -0.0923 179.8877 -179.7641 0.1432 -0.1304 179.7768 179.6574 -0.0601 0.0527 -179.6648 0.1777 -179.7292 -178.6713 1.4218 -0.1504 179.6963 178.6985 -1.4549 -141.0408 -19.8223 99.9845 40.1343 161.3528 -78.8404 -179.7869 0.0192 0.2735 -179.9204 179.9317 -0.1133 -0.1247 179.8303 -177.1227 3.0667 -0.1813 -179.9919 176.8724 -3.0751 -0.0666 179.9859 -0.0281 -179.7843 179.6909 -0.0653 0.0781 179.832 -179.7678 -0.0139 -0.1294 179.965 179.916 0.0103 0.2224 -179.8722 -179.8311 0.0743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00044 0.00092 0.00186 0.00365 0.00394 0.00580 0.00834 0.00935 0.01328 0.01489 0.01619 0.01666 0.01707 0.01751 0.01781 0.01808 0.02013 0.02197 0.02261 0.02319 0.02379 0.02395 0.02431 0.02577 0.02659 0.02741 0.02854 0.02960 0.05531 0.05758 0.07824 0.08070 0.08203 0.08295 0.10526 0.10926 0.10999 0.11736 0.11742 0.12025 0.12078 0.12365 0.12459 0.12744 0.13193 0.13875 0.14348 0.14722 0.16496 0.17501 0.17674 0.18233 0.18565 0.18582 0.18704 0.19078 0.19367 0.19531 0.19814 0.20675 0.20902 0.22519 0.23130 0.24014 0.28078 0.28222 0.29163 0.29490 0.31353 0.32881 0.32885 0.33459 0.33768 0.33927 0.34239 0.34498 0.34737 0.34995 0.35431 0.35647 0.35659 0.35709 0.35802 0.36029 0.36246 0.36343 0.36685 0.39002 0.39729 0.41043 0.42114 0.43147 0.44981 0.45599 0.45757 0.46024 0.46166 0.46297 0.46989 0.48532 0.48995 0.50158 0.51440 0.55630 0.56270 0.77333 0.78640 Angle between quadratic step and forces= 73.52 degrees. 1 2 3 0.00196309 0.00000561 0.00000000 0.00000255 0.00000009 0.00000009 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 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 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 2.65505 2.60190 2.30104 2.55777 2.73421 2.30925 2.67129 2.55657 1.91391 2.65861 2.57323 1.91359 2.65117 2.64239 2.63452 2.64910 2.84950 2.05190 2.64318 2.65392 2.62457 2.61770 2.63750 2.03794 2.62916 2.04984 2.03745 2.04933 2.06537 2.06366 2.06989 2.62461 2.04918 2.63805 2.04552 2.04746 2.06096 2.06099 2.05517 2.04521 2.02373 2.24394 2.02556 2.01345 2.24460 2.02403 2.01454 2.03089 2.16200 2.09027 2.07013 2.10634 2.10654 2.11704 2.08031 2.08584 2.15793 2.04004 2.08522 2.06572 2.06714 2.14913 2.07411 2.10910 2.09996 2.09673 2.08916 2.09729 2.06763 2.12760 2.08795 2.11809 2.07408 2.09101 1.93901 1.94669 1.92960 1.89406 1.87211 1.87970 2.10141 2.08385 2.09792 2.05528 2.09876 2.12914 2.10768 2.08514 2.09036 2.15247 1.89989 2.23081 2.15969 1.91319 2.21031 1.92606 1.92599 1.83480 1.92404 1.92577 1.92552 -1.38191 1.81051 -0.05742 3.09017 0.00009 3.14135 1.06495 -1.06583 3.14132 -3.09917 0.04911 0.01758 -3.11732 3.11618 -0.01907 -0.00072 -3.13597 -0.00122 3.13934 3.13447 -0.00815 3.13411 -0.00783 -0.00161 3.13963 -3.13747 0.00250 -0.00228 3.13770 3.13561 -0.00105 0.00092 -3.13574 0.00310 -3.13687 -3.11840 0.02482 -0.00262 3.13629 3.11888 -0.02539 -2.46163 -0.34596 1.74506 0.70048 2.81614 -1.37602 -3.13787 0.00034 0.00477 -3.14020 3.14040 -0.00198 -0.00218 3.13863 -3.09137 0.05352 -0.00316 -3.14145 3.08701 -0.05367 -0.00116 3.14135 -0.00049 -3.13783 3.13620 -0.00114 0.00136 3.13866 -3.13754 -0.00024 -0.00226 3.14098 3.14013 0.00018 0.00388 -3.13936 -3.13864 0.00130 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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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3.14071 -0.00166 -0.00233 3.13848 -3.09134 0.05350 -0.00327 3.14157 3.08681 -0.05381 -0.00122 3.14134 -0.00049 -3.13782 3.13620 -0.00113 0.00136 3.13865 -3.13754 -0.00024 -0.00227 3.14103 3.14011 0.00022 0.00400 -3.13931 -3.13858 0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.009653 0.001963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.173055e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1638.6497354218 38 38 38 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 -0.0319644734 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.284889 0.000000 6.662184 6.831427 0.000000 4.879933 5.096520 2.272157 0.000000 2.220368 2.309335 8.141873 6.085878 0.000000 4.871012 5.264608 2.218960 2.309468 6.649510 0.000000 3.602276 2.984257 9.104556 7.004277 1.413584 7.764433 0.000000 5.903084 5.380338 11.291242 9.107588 3.691897 10.107473 2.438015 0.000000 4.567127 4.354341 10.208736 8.033449 2.393246 8.919804 1.402936 1.394130 0.000000 3.673063 4.277231 3.590946 2.971218 5.614767 1.406873 6.812044 9.206647 7.967663 0.000000 1.404993 2.698509 5.709543 4.277151 3.525439 3.713315 4.834980 7.212402 5.911823 2.395250 0.000000 4.369973 2.955170 9.204766 7.205116 2.481295 7.970926 1.398294 2.821404 2.423046 7.110390 5.373065 0.000000 6.390141 5.350987 11.362180 9.252728 4.205326 10.256672 2.794374 1.401842 2.404247 9.419203 7.573298 2.429944 0.000000 2.399289 3.193337 4.344994 2.927278 4.263172 2.473039 5.481871 7.850554 6.596986 1.398712 1.388862 5.887487 8.128449 0.000000 5.740396 4.311942 10.386677 8.378320 3.730689 9.274569 2.405376 2.420555 2.767940 8.468726 6.768628 1.395703 1.391289 7.255962 0.000000 7.053683 6.801263 12.533393 10.307936 4.912396 11.376399 3.820089 1.507893 2.522477 10.468793 8.418890 4.329117 2.529234 9.088474 3.806018 0.000000 4.155723 4.828945 4.574000 4.347122 6.227768 2.395529 7.459932 9.880805 8.620870 1.404392 2.751727 7.762690 10.101291 2.421108 9.135664 11.139297 0.000000 2.397190 3.504039 6.395174 5.338153 4.421137 4.218477 5.692734 8.031945 6.744537 2.813619 1.385226 6.193346 8.384386 2.439484 7.567248 9.214443 2.420976 0.000000 3.662587 4.507614 5.893690 5.345740 5.728882 3.679993 6.977112 9.356745 8.084640 2.423944 2.380961 7.360665 9.636385 2.795541 8.732491 10.573369 1.388884 1.395995 0.000000 1.376865 1.217658 7.100997 5.204195 1.352877 5.477725 2.492601 4.914238 3.694624 4.396246 2.374275 3.038628 5.200238 3.112465 4.427117 6.214792 4.969401 3.308770 4.530032 0.000000 5.315725 5.569525 1.353514 1.222003 6.806958 1.361693 7.809232 10.027894 8.910235 2.494835 4.414645 7.978338 10.149926 3.033036 9.203166 11.268364 3.705187 5.215700 4.906036 5.769643 0.000000 7.513829 7.578823 1.446880 2.680610 8.740531 3.556347 9.581416 11.605994 10.611931 4.847108 6.743954 9.640896 11.645414 5.355105 10.719555 12.799769 5.948521 7.590395 7.225449 7.833216 2.374755 0.000000 4.496540 4.818275 10.333067 8.145548 2.579978 9.002552 2.152498 2.147994 1.085819 8.018012 5.896350 3.401851 3.390366 6.633239 3.853729 2.721442 8.646588 6.704034 8.070721 3.928776 9.018107 10.756458 0.000000 4.168905 2.293399 8.524652 6.657671 2.750250 7.285715 2.159735 3.899783 3.406721 6.465410 4.933206 1.078431 3.404057 5.353439 2.151898 5.407503 7.093341 5.718167 6.765678 2.793350 7.337347 9.014126 4.299736 0.000000 7.473280 6.361154 12.294119 10.195030 5.289910 11.259227 3.879074 2.156064 3.389362 10.454836 8.644760 3.409579 1.084727 9.177345 2.151522 2.732256 11.144597 9.444509 10.685878 6.270653 11.111589 12.518868 4.289642 4.294995 0.000000 2.607107 3.208986 4.153793 2.276059 4.049788 2.759767 5.165177 7.436036 6.230721 2.170896 2.138239 5.565122 7.708580 1.078172 6.878463 8.654725 3.412300 3.402300 3.873228 3.077263 2.802232 4.912173 6.289413 5.095192 8.734927 0.000000 6.469261 4.755176 10.650166 8.748313 4.614715 9.626660 3.384474 3.402278 3.852391 8.892924 7.363875 2.141040 2.147481 7.769761 1.084458 4.675013 9.549161 8.126425 9.202267 5.108256 9.533877 10.950148 4.938171 2.463225 2.475418 7.401281 0.000000 2.265121 3.152938 8.405554 6.331329 1.012795 6.892071 2.069223 3.898470 2.505637 5.832080 3.668899 3.353463 4.697594 4.466831 4.474453 4.879868 6.418830 4.527306 5.871397 2.007448 7.060523 9.005581 2.243062 3.743919 5.761596 4.266496 5.438189 0.000000 5.239991 5.813643 4.523286 4.824673 7.302794 2.591468 8.516343 10.943662 9.695006 2.154811 3.836107 8.762915 11.126681 3.400899 10.122013 12.215159 1.084381 3.402897 2.149453 6.030327 3.949961 5.961596 9.730573 8.044425 12.159612 4.310586 10.483842 7.502822 0.000000 2.617546 3.744591 7.474125 6.337109 4.349183 5.300909 5.562356 7.779415 6.513507 3.895803 2.145057 6.129966 8.185560 3.411218 7.453317 8.896331 3.411740 1.082441 2.172919 3.430010 6.279927 8.653189 6.431644 5.757683 9.230887 4.279177 8.053968 4.389770 4.310772 0.000000 7.882181 7.480060 13.006097 10.769934 5.712167 11.992692 4.538543 2.157476 3.347373 11.168073 9.224288 4.839709 2.731586 9.790458 4.086770 1.092945 11.916155 10.091834 11.427594 6.980001 11.783784 13.167164 3.645217 5.897282 2.570339 9.273939 4.800048 5.746893 12.983704 9.834881 0.000000 6.900995 6.993081 12.406559 10.160184 4.897001 11.257364 4.048257 2.162249 2.653952 10.353145 8.296204 4.840069 3.419468 8.958090 4.570400 1.092044 11.041406 9.115757 10.484143 6.244869 11.136087 12.663803 2.416131 5.900713 3.759142 8.507254 5.522437 4.648856 12.123933 8.807266 1.773518 0.000000 7.526809 7.271061 13.305912 11.110751 5.425378 12.027704 4.353697 2.152550 3.113886 11.039370 8.886227 4.813098 2.971313 9.677606 4.235306 1.095337 11.600155 9.548815 10.923225 6.701722 12.016571 13.650033 3.272160 5.870223 3.026331 9.341134 5.036267 5.385270 12.674264 9.116860 1.762059 1.766245 0.000000 4.542321 5.338216 6.708343 6.363555 6.540719 4.535846 7.759145 10.096488 8.840350 3.401892 3.368186 8.126899 10.372389 3.878977 9.472543 11.290712 2.140918 2.150500 1.083470 5.383590 5.829218 8.089383 8.812183 7.529568 11.408810 4.956697 9.921024 6.662495 2.467417 2.507503 12.183054 11.215172 11.560659 0.000000 5.711755 6.079620 2.279535 3.157631 7.563660 1.012628 8.687759 11.056301 9.865583 2.062117 4.457313 8.857492 11.179995 3.346087 10.161538 12.339027 2.508815 4.714105 3.895147 6.350250 2.015838 3.725386 9.949999 8.126454 12.179524 3.753367 10.473880 7.808259 2.257277 5.779906 12.969205 12.229533 12.965334 4.566231 0.000000 7.466425 7.235857 2.093002 2.683876 8.464028 3.918477 9.171607 11.124815 10.221229 5.094508 6.801188 9.103522 11.058714 5.435747 10.101324 12.346945 6.268832 7.733076 7.482027 7.592992 2.677701 1.090613 10.460873 8.454964 11.883046 4.884047 10.255799 8.824247 6.378898 8.770462 12.652144 12.283401 13.212453 8.387309 4.217561 0.000000 7.462351 7.766162 2.092971 2.684435 8.652974 3.918497 9.518124 11.454008 10.442343 5.097511 6.809824 9.706360 11.601682 5.442571 10.781231 12.561870 6.269698 7.739957 7.484945 7.860646 2.678011 1.090630 10.498358 9.184402 12.481723 4.892855 11.097230 8.812237 6.376311 8.778589 12.919935 12.342870 13.444666 8.388844 4.216703 1.789382 0.000000 8.508103 8.553292 2.024220 3.734503 9.794751 4.242168 10.640309 12.677285 11.688606 5.612293 7.660327 10.665223 12.688572 6.277103 11.735283 13.880240 6.575127 8.409309 7.910656 8.850799 3.245783 1.087551 11.839062 10.003195 13.551144 5.922264 11.926235 10.065708 6.424697 9.485482 14.239500 13.750426 14.729018 8.697751 4.171996 1.787929 1.787791 0.000000 C16H16N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1947,1.3721,-.828;.7441,.5412,1.2283;-5.507,-1.9562,.0647;-3.3103,-2.0086,-.5136;2.2252,.5201,-.5433;-4.3668,-.0533,.1142;3.3968,-.0561,-.0014;5.7041,-.7114,-.4382;4.4986,-.1555,-.8642;-3.3461,.9116,.0334;-1.1085,1.656,-.3863;3.4995,-.5235,1.3124;5.7991,-1.1788,.88;-2.0323,.6197,-.3474;4.7068,-1.0811,1.7361;6.8889,-.7843,-1.3681;-3.6942,2.233,.3575;-1.4268,2.9664,-.0694;-2.7431,3.2437,.3038;1.0479,.7746,.0725;-4.2967,-1.3881,-.1456;-5.5875,-3.3812,-.1729;4.4074,.207,-1.8836;2.6619,-.4606,1.9887;6.7272,-1.619,1.2285;-1.7227,-.3803,-.6056;4.7854,-1.4468,2.754;2.2753,.7988,-1.5158;-4.7138,2.4584,.6499;-.6691,3.738,-.1153;7.4313,-1.7247,-1.2413;6.5842,-.6978,-2.4132;7.5932,.0279,-1.1582;-3.0283,4.258,.5565;-5.2746,.2852,.4088;-4.9085,-3.9156,.4926;-5.3509,-3.6062,-1.2134;-6.619,-3.6476,.0461; 0.5107866 0.1042135 0.0922721 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= 580 RedAO= T EigKep= 1.05D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13003894104 -1030.13003894 1 1.025888672622e+03 -5.682711325537e+03 1.988058920714e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11857 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.96D-14 1.00D-09 XBig12= 2.95D+02 6.80D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.96D-14 1.00D-09 XBig12= 4.47D+01 9.09D-01. 114 vectors produced by pass 2 Test12= 3.96D-14 1.00D-09 XBig12= 2.87D-01 4.30D-02. 114 vectors produced by pass 3 Test12= 3.96D-14 1.00D-09 XBig12= 1.05D-03 2.42D-03. 114 vectors produced by pass 4 Test12= 3.96D-14 1.00D-09 XBig12= 2.34D-06 1.09D-04. 107 vectors produced by pass 5 Test12= 3.96D-14 1.00D-09 XBig12= 3.69D-09 3.84D-06. 43 vectors produced by pass 6 Test12= 3.96D-14 1.00D-09 XBig12= 4.78D-12 3.35D-07. 3 vectors produced by pass 7 Test12= 3.96D-14 1.00D-09 XBig12= 8.17D-15 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 723 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 319.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.575 -17.447 309.217 -26.419 -5.692 258.129 392.037 -19.690 315.181 -31.064 -7.707 278.741 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64469.400S 2022-09-12T08:33:21.000 -19.18389 -19.17578 -19.12188 -19.11860 -14.36606 -14.36506 -10.34559 -10.34066 -10.24692 -10.23886 -10.23060 -10.21960 -10.18742 -10.18574 -10.18266 -10.18200 -10.17955 -10.17665 -10.17453 -10.17267 -10.16819 -10.16011 -1.13087 -1.12416 -1.04301 -1.03296 -0.96485 -0.96262 -0.86799 -0.85796 -0.78265 -0.77241 -0.76746 -0.74937 -0.72078 -0.68897 -0.67387 -0.64709 -0.62179 -0.61616 -0.59047 -0.58537 -0.56401 -0.55211 -0.52620 -0.52168 -0.50914 -0.49888 -0.49789 -0.49293 -0.47949 -0.47163 -0.46132 -0.45615 -0.44443 -0.43785 -0.43459 -0.43026 -0.42836 -0.41918 -0.41266 -0.39039 -0.38569 -0.38352 -0.38098 -0.37476 -0.37103 -0.36034 -0.34698 -0.33431 -0.32655 -0.32181 -0.31981 -0.30750 -0.30427 -0.26543 -0.25434 -0.23736 -0.23221 -0.02771 -0.02594 -0.02124 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50.01477 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.041114 -0.368265 -0.176298 -0.443541 -0.320536 -0.433235 0.156096 0.437786 -1.066952 -0.012793 -0.453003 0.694605 -0.368851 0.736996 -0.479513 -0.508131 -0.785248 0.462152 -0.369070 0.020451 0.354371 -0.159358 0.151545 0.165199 0.157576 0.180892 0.165391 0.373910 0.165283 0.165533 0.161121 0.158054 0.183689 0.174547 0.381941 0.178404 0.178178 0.182190 -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 O O O O N N C C C C C C C C C C C C C C C C -0.041114 -0.368265 -0.176298 -0.443541 0.053374 -0.051294 0.156096 0.437786 -0.915407 -0.012793 -0.453003 0.859805 -0.211275 0.917887 -0.314123 -0.005267 -0.619965 0.627685 -0.194524 0.020451 0.354371 0.379413 0.00000 -7.73028483e-01 6.35163938e-01 -1.01017510e+00 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Gaussian 16 12-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/ph #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 phenmedipham CONF53 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1638.6497354218 38 38 38 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 -0.0319644734 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.284889 0.000000 6.662184 6.831427 0.000000 4.879933 5.096520 2.272157 0.000000 2.220368 2.309335 8.141873 6.085878 0.000000 4.871012 5.264608 2.218960 2.309468 6.649510 0.000000 3.602276 2.984257 9.104556 7.004277 1.413584 7.764433 0.000000 5.903084 5.380338 11.291242 9.107588 3.691897 10.107473 2.438015 0.000000 4.567127 4.354341 10.208736 8.033449 2.393246 8.919804 1.402936 1.394130 0.000000 3.673063 4.277231 3.590946 2.971218 5.614767 1.406873 6.812044 9.206647 7.967663 0.000000 1.404993 2.698509 5.709543 4.277151 3.525439 3.713315 4.834980 7.212402 5.911823 2.395250 0.000000 4.369973 2.955170 9.204766 7.205116 2.481295 7.970926 1.398294 2.821404 2.423046 7.110390 5.373065 0.000000 6.390141 5.350987 11.362180 9.252728 4.205326 10.256672 2.794374 1.401842 2.404247 9.419203 7.573298 2.429944 0.000000 2.399289 3.193337 4.344994 2.927278 4.263172 2.473039 5.481871 7.850554 6.596986 1.398712 1.388862 5.887487 8.128449 0.000000 5.740396 4.311942 10.386677 8.378320 3.730689 9.274569 2.405376 2.420555 2.767940 8.468726 6.768628 1.395703 1.391289 7.255962 0.000000 7.053683 6.801263 12.533393 10.307936 4.912396 11.376399 3.820089 1.507893 2.522477 10.468793 8.418890 4.329117 2.529234 9.088474 3.806018 0.000000 4.155723 4.828945 4.574000 4.347122 6.227768 2.395529 7.459932 9.880805 8.620870 1.404392 2.751727 7.762690 10.101291 2.421108 9.135664 11.139297 0.000000 2.397190 3.504039 6.395174 5.338153 4.421137 4.218477 5.692734 8.031945 6.744537 2.813619 1.385226 6.193346 8.384386 2.439484 7.567248 9.214443 2.420976 0.000000 3.662587 4.507614 5.893690 5.345740 5.728882 3.679993 6.977112 9.356745 8.084640 2.423944 2.380961 7.360665 9.636385 2.795541 8.732491 10.573369 1.388884 1.395995 0.000000 1.376865 1.217658 7.100997 5.204195 1.352877 5.477725 2.492601 4.914238 3.694624 4.396246 2.374275 3.038628 5.200238 3.112465 4.427117 6.214792 4.969401 3.308770 4.530032 0.000000 5.315725 5.569525 1.353514 1.222003 6.806958 1.361693 7.809232 10.027894 8.910235 2.494835 4.414645 7.978338 10.149926 3.033036 9.203166 11.268364 3.705187 5.215700 4.906036 5.769643 0.000000 7.513829 7.578823 1.446880 2.680610 8.740531 3.556347 9.581416 11.605994 10.611931 4.847108 6.743954 9.640896 11.645414 5.355105 10.719555 12.799769 5.948521 7.590395 7.225449 7.833216 2.374755 0.000000 4.496540 4.818275 10.333067 8.145548 2.579978 9.002552 2.152498 2.147994 1.085819 8.018012 5.896350 3.401851 3.390366 6.633239 3.853729 2.721442 8.646588 6.704034 8.070721 3.928776 9.018107 10.756458 0.000000 4.168905 2.293399 8.524652 6.657671 2.750250 7.285715 2.159735 3.899783 3.406721 6.465410 4.933206 1.078431 3.404057 5.353439 2.151898 5.407503 7.093341 5.718167 6.765678 2.793350 7.337347 9.014126 4.299736 0.000000 7.473280 6.361154 12.294119 10.195030 5.289910 11.259227 3.879074 2.156064 3.389362 10.454836 8.644760 3.409579 1.084727 9.177345 2.151522 2.732256 11.144597 9.444509 10.685878 6.270653 11.111589 12.518868 4.289642 4.294995 0.000000 2.607107 3.208986 4.153793 2.276059 4.049788 2.759767 5.165177 7.436036 6.230721 2.170896 2.138239 5.565122 7.708580 1.078172 6.878463 8.654725 3.412300 3.402300 3.873228 3.077263 2.802232 4.912173 6.289413 5.095192 8.734927 0.000000 6.469261 4.755176 10.650166 8.748313 4.614715 9.626660 3.384474 3.402278 3.852391 8.892924 7.363875 2.141040 2.147481 7.769761 1.084458 4.675013 9.549161 8.126425 9.202267 5.108256 9.533877 10.950148 4.938171 2.463225 2.475418 7.401281 0.000000 2.265121 3.152938 8.405554 6.331329 1.012795 6.892071 2.069223 3.898470 2.505637 5.832080 3.668899 3.353463 4.697594 4.466831 4.474453 4.879868 6.418830 4.527306 5.871397 2.007448 7.060523 9.005581 2.243062 3.743919 5.761596 4.266496 5.438189 0.000000 5.239991 5.813643 4.523286 4.824673 7.302794 2.591468 8.516343 10.943662 9.695006 2.154811 3.836107 8.762915 11.126681 3.400899 10.122013 12.215159 1.084381 3.402897 2.149453 6.030327 3.949961 5.961596 9.730573 8.044425 12.159612 4.310586 10.483842 7.502822 0.000000 2.617546 3.744591 7.474125 6.337109 4.349183 5.300909 5.562356 7.779415 6.513507 3.895803 2.145057 6.129966 8.185560 3.411218 7.453317 8.896331 3.411740 1.082441 2.172919 3.430010 6.279927 8.653189 6.431644 5.757683 9.230887 4.279177 8.053968 4.389770 4.310772 0.000000 7.882181 7.480060 13.006097 10.769934 5.712167 11.992692 4.538543 2.157476 3.347373 11.168073 9.224288 4.839709 2.731586 9.790458 4.086770 1.092945 11.916155 10.091834 11.427594 6.980001 11.783784 13.167164 3.645217 5.897282 2.570339 9.273939 4.800048 5.746893 12.983704 9.834881 0.000000 6.900995 6.993081 12.406559 10.160184 4.897001 11.257364 4.048257 2.162249 2.653952 10.353145 8.296204 4.840069 3.419468 8.958090 4.570400 1.092044 11.041406 9.115757 10.484143 6.244869 11.136087 12.663803 2.416131 5.900713 3.759142 8.507254 5.522437 4.648856 12.123933 8.807266 1.773518 0.000000 7.526809 7.271061 13.305912 11.110751 5.425378 12.027704 4.353697 2.152550 3.113886 11.039370 8.886227 4.813098 2.971313 9.677606 4.235306 1.095337 11.600155 9.548815 10.923225 6.701722 12.016571 13.650033 3.272160 5.870223 3.026331 9.341134 5.036267 5.385270 12.674264 9.116860 1.762059 1.766245 0.000000 4.542321 5.338216 6.708343 6.363555 6.540719 4.535846 7.759145 10.096488 8.840350 3.401892 3.368186 8.126899 10.372389 3.878977 9.472543 11.290712 2.140918 2.150500 1.083470 5.383590 5.829218 8.089383 8.812183 7.529568 11.408810 4.956697 9.921024 6.662495 2.467417 2.507503 12.183054 11.215172 11.560659 0.000000 5.711755 6.079620 2.279535 3.157631 7.563660 1.012628 8.687759 11.056301 9.865583 2.062117 4.457313 8.857492 11.179995 3.346087 10.161538 12.339027 2.508815 4.714105 3.895147 6.350250 2.015838 3.725386 9.949999 8.126454 12.179524 3.753367 10.473880 7.808259 2.257277 5.779906 12.969205 12.229533 12.965334 4.566231 0.000000 7.466425 7.235857 2.093002 2.683876 8.464028 3.918477 9.171607 11.124815 10.221229 5.094508 6.801188 9.103522 11.058714 5.435747 10.101324 12.346945 6.268832 7.733076 7.482027 7.592992 2.677701 1.090613 10.460873 8.454964 11.883046 4.884047 10.255799 8.824247 6.378898 8.770462 12.652144 12.283401 13.212453 8.387309 4.217561 0.000000 7.462351 7.766162 2.092971 2.684435 8.652974 3.918497 9.518124 11.454008 10.442343 5.097511 6.809824 9.706360 11.601682 5.442571 10.781231 12.561870 6.269698 7.739957 7.484945 7.860646 2.678011 1.090630 10.498358 9.184402 12.481723 4.892855 11.097230 8.812237 6.376311 8.778589 12.919935 12.342870 13.444666 8.388844 4.216703 1.789382 0.000000 8.508103 8.553292 2.024220 3.734503 9.794751 4.242168 10.640309 12.677285 11.688606 5.612293 7.660327 10.665223 12.688572 6.277103 11.735283 13.880240 6.575127 8.409309 7.910656 8.850799 3.245783 1.087551 11.839062 10.003195 13.551144 5.922264 11.926235 10.065708 6.424697 9.485482 14.239500 13.750426 14.729018 8.697751 4.171996 1.787929 1.787791 0.000000 C16H16N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1947,1.3721,-.828;.7441,.5412,1.2283;-5.507,-1.9562,.0647;-3.3103,-2.0086,-.5136;2.2252,.5201,-.5433;-4.3668,-.0533,.1142;3.3968,-.0561,-.0014;5.7041,-.7114,-.4382;4.4986,-.1555,-.8642;-3.3461,.9116,.0334;-1.1085,1.656,-.3863;3.4995,-.5235,1.3124;5.7991,-1.1788,.88;-2.0323,.6197,-.3474;4.7068,-1.0811,1.7361;6.8889,-.7843,-1.3681;-3.6942,2.233,.3575;-1.4268,2.9664,-.0694;-2.7431,3.2437,.3038;1.0479,.7746,.0725;-4.2967,-1.3881,-.1456;-5.5875,-3.3812,-.1729;4.4074,.207,-1.8836;2.6619,-.4606,1.9887;6.7272,-1.619,1.2285;-1.7227,-.3803,-.6056;4.7854,-1.4468,2.754;2.2753,.7988,-1.5158;-4.7138,2.4584,.6499;-.6691,3.738,-.1153;7.4313,-1.7247,-1.2413;6.5842,-.6978,-2.4132;7.5932,.0279,-1.1582;-3.0283,4.258,.5565;-5.2746,.2852,.4088;-4.9085,-3.9156,.4926;-5.3509,-3.6062,-1.2134;-6.619,-3.6476,.0461; 0.5107866 0.1042135 0.0922721 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= 580 RedAO= T EigKep= 1.05D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13003894113 -1030.13003894108 0.000000000045 -1030.13003894 2 1.025888671682e+03 -5.682711324680e+03 1.988058920796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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. PT1094.100S 2022-09-12T08:34:36.000 -19.18389 -19.17578 -19.12188 -19.11860 -14.36606 -14.36506 -10.34559 -10.34066 -10.24692 -10.23886 -10.23060 -10.21960 -10.18742 -10.18574 -10.18266 -10.18200 -10.17955 -10.17665 -10.17453 -10.17267 -10.16819 -10.16011 -1.13087 -1.12416 -1.04301 -1.03296 -0.96485 -0.96262 -0.86799 -0.85796 -0.78265 -0.77241 -0.76746 -0.74937 -0.72078 -0.68897 -0.67387 -0.64709 -0.62179 -0.61616 -0.59047 -0.58537 -0.56401 -0.55211 -0.52620 -0.52168 -0.50914 -0.49888 -0.49789 -0.49293 -0.47949 -0.47163 -0.46132 -0.45615 -0.44443 -0.43785 -0.43459 -0.43026 -0.42836 -0.41918 -0.41266 -0.39039 -0.38569 -0.38352 -0.38098 -0.37476 -0.37103 -0.36034 -0.34698 -0.33431 -0.32655 -0.32181 -0.31981 -0.30750 -0.30427 -0.26543 -0.25434 -0.23736 -0.23221 -0.02771 -0.02594 -0.02124 -0.01658 0.00212 0.01020 0.01993 0.02378 0.02619 0.03106 0.03348 0.03727 0.03981 0.04006 0.04272 0.04935 0.05025 0.05195 0.05440 0.05974 0.06189 0.06459 0.07557 0.07639 0.07934 0.08425 0.08761 0.08985 0.09627 0.10220 0.10822 0.10972 0.11203 0.11611 0.12285 0.12599 0.12633 0.12954 0.13233 0.13417 0.13775 0.13914 0.14406 0.14598 0.14901 0.15480 0.15555 0.15775 0.15868 0.16265 0.16636 0.16905 0.17557 0.17803 0.18380 0.18614 0.18812 0.19158 0.19361 0.19608 0.19865 0.20079 0.20602 0.20784 0.20852 0.20982 0.21256 0.21527 0.22121 0.22373 0.22447 0.22687 0.22881 0.23120 0.23276 0.23618 0.24118 0.24267 0.24567 0.24976 0.25215 0.25241 0.25760 0.26135 0.26436 0.26845 0.26904 0.27414 0.27551 0.27768 0.27952 0.28423 0.28510 0.29034 0.29443 0.29761 0.30001 0.30317 0.30509 0.30842 0.30988 0.31566 0.31854 0.32622 0.32722 0.32918 0.33408 0.34004 0.34635 0.35284 0.35449 0.36134 0.36387 0.37120 0.37648 0.37771 0.39167 0.39427 0.39660 0.40383 0.41355 0.42193 0.42655 0.43332 0.43590 0.44434 0.45554 0.46241 0.46923 0.47161 0.48361 0.49147 0.49997 0.50390 0.51081 0.52336 0.52671 0.53828 0.54423 0.54739 0.55116 0.55278 0.55691 0.56311 0.57123 0.57829 0.58213 0.59070 0.59500 0.59723 0.60077 0.60434 0.61290 0.61860 0.61999 0.62632 0.62997 0.63439 0.64026 0.64487 0.65392 0.65541 0.65864 0.66219 0.68073 0.68356 0.68660 0.69327 0.69995 0.70305 0.70796 0.71044 0.71213 0.71955 0.72484 0.72679 0.72874 0.73952 0.73984 0.74422 0.75224 0.76270 0.76553 0.79026 0.79435 0.79909 0.82560 0.83725 0.84050 0.84359 0.84686 0.86040 0.87116 0.87589 0.88223 0.88781 0.89054 0.89491 0.90475 0.91417 0.91881 0.92566 0.92896 0.94333 0.95621 0.96516 0.96850 0.97952 0.99163 1.00115 1.00576 1.00740 1.01065 1.01525 1.02295 1.02863 1.03371 1.04795 1.05664 1.05990 1.06704 1.07777 1.09166 1.09656 1.10465 1.10752 1.11184 1.12060 1.12192 1.13305 1.14508 1.14821 1.16269 1.17435 1.18831 1.19088 1.20426 1.20938 1.22626 1.23431 1.24466 1.25624 1.27261 1.29107 1.32546 1.34269 1.34702 1.36211 1.37052 1.38275 1.38368 1.40414 1.41582 1.43191 1.44435 1.44811 1.47904 1.48845 1.49531 1.49659 1.51044 1.51494 1.52889 1.54136 1.54257 1.54709 1.55380 1.55654 1.55853 1.56392 1.56875 1.56908 1.57966 1.58561 1.60129 1.60580 1.61374 1.62005 1.65428 1.66024 1.66541 1.67012 1.67523 1.68052 1.69179 1.69686 1.70406 1.71894 1.73388 1.73839 1.76261 1.76377 1.76692 1.77025 1.78071 1.78463 1.79552 1.82463 1.82967 1.83825 1.85043 1.86014 1.86649 1.87562 1.89837 1.89893 1.90871 1.91231 1.91410 1.92535 1.93038 1.93810 1.95774 1.96443 1.97195 1.98197 1.98727 2.00098 2.00615 2.01719 2.02097 2.02454 2.03340 2.05143 2.05942 2.07401 2.09046 2.09507 2.11623 2.14321 2.14894 2.17727 2.18862 2.19602 2.20138 2.22330 2.23009 2.24531 2.24712 2.25923 2.27321 2.33572 2.36308 2.36974 2.38784 2.40156 2.41627 2.41806 2.42485 2.43250 2.44484 2.45339 2.45901 2.48307 2.48795 2.50048 2.50581 2.51941 2.52497 2.54976 2.55787 2.58978 2.61181 2.63386 2.64451 2.64878 2.67009 2.67569 2.68306 2.68542 2.69743 2.70307 2.70765 2.71095 2.71955 2.73179 2.73599 2.74458 2.75472 2.76895 2.77507 2.78190 2.80136 2.80683 2.81166 2.81528 2.82449 2.82889 2.84176 2.84585 2.85162 2.85620 2.87494 2.88105 2.88597 2.88945 2.89958 2.90235 2.91756 2.93179 2.93536 2.94252 2.95493 2.98931 3.01297 3.02565 3.03211 3.06092 3.06891 3.08899 3.10121 3.10852 3.12456 3.14831 3.15163 3.19706 3.19918 3.20275 3.22409 3.28310 3.32678 3.32898 3.35098 3.35487 3.35740 3.37846 3.38908 3.39285 3.42912 3.44397 3.51056 3.52610 3.54227 3.56824 3.60682 3.61849 3.64083 3.65773 3.67886 3.69611 3.78565 3.80361 3.81092 3.83988 3.87048 3.88104 3.88455 3.90834 3.91259 3.91364 4.01945 4.03241 4.04856 4.09919 4.11946 4.14491 4.15642 4.16112 4.16742 4.19981 4.34930 4.80174 4.80329 4.84554 4.85637 4.97152 5.03547 5.03684 5.05547 5.06064 5.12888 5.23247 5.27045 5.40592 5.46829 5.70942 5.77012 5.86488 5.91315 23.60520 23.62523 23.83178 23.85339 23.91264 23.92988 23.94275 23.94979 23.95323 23.98663 24.07116 24.07416 24.09539 24.09607 24.18734 24.18796 35.62763 35.63985 49.90341 49.94094 50.00782 50.01477 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.041114 -0.368265 -0.176298 -0.443541 -0.320536 -0.433235 0.156096 0.437786 -1.066952 -0.012793 -0.453003 0.694605 -0.368851 0.736996 -0.479513 -0.508131 -0.785248 0.462152 -0.369070 0.020451 0.354371 -0.159358 0.151545 0.165199 0.157576 0.180892 0.165391 0.373910 0.165283 0.165533 0.161121 0.158054 0.183689 0.174547 0.381941 0.178404 0.178178 0.182190 -0.00000 -1.9648 1.6144 -2.5676 3.6138 -72.5695 -116.0783 -128.3909 -1.0611 -12.9139 -2.7542 33.1101 -10.3987 -22.7113 -1.0611 -12.9139 -2.7542 -125.3290 1.7065 -11.4607 -89.7217 -61.6019 -12.4978 15.7414 -17.0290 10.0137 -22.6473 -10182.1229 -1971.9206 -607.1108 153.0704 -223.6703 253.3827 28.4019 -9.1621 -24.8448 -2025.9527 -2084.8067 -499.9020 -3.4735 -24.6392 26.8234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 APULGAR 2022-09-12T00:00:00.000 0 Wavefunction phenmedipham CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1300389 RMSD=3.433e-09 Dipole=0.7703971,-0.6152547,-1.0244072 Quadrupole=23.6700683,-7.7410137,-15.9290546,-3.4153426,10.9587866,1.9241329 PG=C01 [X(C16H16N2O4)] 0 -0.2721585495 -1.2755045139 -0.9256191807 0 -0.8454423797 -0.5451303008 1.162111361 0 5.5778604483 1.6396225604 0.3643467529 0 3.4099490018 1.8610004057 -0.2789636282 0 -2.2586134009 -0.3223715686 -0.6507196402 0 4.3278995219 -0.1903903367 0.2528323809 0 -3.4132955128 0.2878993045 -0.1098873698 0 -5.6615480209 1.1075223861 -0.5762492723 0 -4.4759620887 0.5081154149 -0.9989738079 0 3.2563881318 -1.0848687825 0.0765824605 0 0.9957301441 -1.6649073202 -0.4621212735 0 -3.5355526756 0.6763528957 1.2277905875 0 -5.776298218 1.4951737126 0.7660323518 0 1.9761910498 -0.6906815132 -0.3260425568 0 -4.7227881482 1.2776701571 1.6483556902 0 -6.8061577316 1.3106007967 -1.5366497108 0 3.5153034973 -2.4427478709 0.3244638285 0 1.2258389722 -3.0095494179 -0.2216238638 0 2.5096161472 -3.3888350613 0.1744310693 0 -1.1207521101 -0.6859675994 -0.0156234905 0 4.3447895558 1.1600316648 0.078815955 0 5.7494581242 3.0693498252 0.2232912559 0 -4.3696617919 0.2061280672 -2.0365226746 0 -2.7276495637 0.520298144 1.924894149 0 -6.6890674686 1.96761656 1.1128491056 0 1.7346671942 0.3405118199 -0.5279376479 0 -4.8162409979 1.5821439186 2.6849903215 0 -2.2900632545 -0.5352716 -1.6403854225 0 4.5089866505 -2.747288228 0.6338693492 0 0.426678918 -3.7296220073 -0.3421099494 0 -7.2971087089 2.2720292792 -1.3659129997 0 -6.4698970725 1.2723460291 -2.5749299205 0 -7.5634533588 0.5306101267 -1.4029292995 0 2.7261955778 -4.4324326701 0.3691241044 0 5.2033763001 -0.6009754321 0.5534596394 0 5.0793384559 3.6004727868 0.9002580482 0 5.5636383005 3.373814948 -0.8073621321 0 6.7861446323 3.258639035 0.492025334 Gaussian 16 12-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2722,-1.2755,-.9256;-.8454,-.5451,1.1621;5.5779,1.6396,.3643;3.4099,1.861,-.279;-2.2586,-.3224,-.6507;4.3279,-.1904,.2528;-3.4133,.2879,-.1099;-5.6615,1.1075,-.5762;-4.476,.5081,-.999;3.2564,-1.0849,.0766;.9957,-1.6649,-.4621;-3.5356,.6764,1.2278;-5.7763,1.4952,.766;1.9762,-.6907,-.326;-4.7228,1.2777,1.6484;-6.8062,1.3106,-1.5367;3.5153,-2.4427,.3245;1.2258,-3.0095,-.2216;2.5096,-3.3888,.1744;-1.1208,-.686,-.0156;4.3448,1.16,.0788;5.7495,3.0694,.2233;-4.3697,.2061,-2.0365;-2.7277,.5203,1.9249;-6.6891,1.9676,1.1128;1.7347,.3405,-.5279;-4.8162,1.5821,2.685;-2.2901,-.5353,-1.6404;4.509,-2.7473,.6339;.4267,-3.7296,-.3421;-7.2971,2.272,-1.3659;-6.4699,1.2723,-2.5749;-7.5635,.5306,-1.4029;2.7262,-4.4324,.3691;5.2034,-.601,.5535;5.0793,3.6005,.9003;5.5636,3.3738,-.8074;6.7861,3.2586,.492; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/ph #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 phenmedipham CONF53 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1638.6497354218 38 38 38 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 -0.0319644734 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.284889 0.000000 6.662184 6.831427 0.000000 4.879933 5.096520 2.272157 0.000000 2.220368 2.309335 8.141873 6.085878 0.000000 4.871012 5.264608 2.218960 2.309468 6.649510 0.000000 3.602276 2.984257 9.104556 7.004277 1.413584 7.764433 0.000000 5.903084 5.380338 11.291242 9.107588 3.691897 10.107473 2.438015 0.000000 4.567127 4.354341 10.208736 8.033449 2.393246 8.919804 1.402936 1.394130 0.000000 3.673063 4.277231 3.590946 2.971218 5.614767 1.406873 6.812044 9.206647 7.967663 0.000000 1.404993 2.698509 5.709543 4.277151 3.525439 3.713315 4.834980 7.212402 5.911823 2.395250 0.000000 4.369973 2.955170 9.204766 7.205116 2.481295 7.970926 1.398294 2.821404 2.423046 7.110390 5.373065 0.000000 6.390141 5.350987 11.362180 9.252728 4.205326 10.256672 2.794374 1.401842 2.404247 9.419203 7.573298 2.429944 0.000000 2.399289 3.193337 4.344994 2.927278 4.263172 2.473039 5.481871 7.850554 6.596986 1.398712 1.388862 5.887487 8.128449 0.000000 5.740396 4.311942 10.386677 8.378320 3.730689 9.274569 2.405376 2.420555 2.767940 8.468726 6.768628 1.395703 1.391289 7.255962 0.000000 7.053683 6.801263 12.533393 10.307936 4.912396 11.376399 3.820089 1.507893 2.522477 10.468793 8.418890 4.329117 2.529234 9.088474 3.806018 0.000000 4.155723 4.828945 4.574000 4.347122 6.227768 2.395529 7.459932 9.880805 8.620870 1.404392 2.751727 7.762690 10.101291 2.421108 9.135664 11.139297 0.000000 2.397190 3.504039 6.395174 5.338153 4.421137 4.218477 5.692734 8.031945 6.744537 2.813619 1.385226 6.193346 8.384386 2.439484 7.567248 9.214443 2.420976 0.000000 3.662587 4.507614 5.893690 5.345740 5.728882 3.679993 6.977112 9.356745 8.084640 2.423944 2.380961 7.360665 9.636385 2.795541 8.732491 10.573369 1.388884 1.395995 0.000000 1.376865 1.217658 7.100997 5.204195 1.352877 5.477725 2.492601 4.914238 3.694624 4.396246 2.374275 3.038628 5.200238 3.112465 4.427117 6.214792 4.969401 3.308770 4.530032 0.000000 5.315725 5.569525 1.353514 1.222003 6.806958 1.361693 7.809232 10.027894 8.910235 2.494835 4.414645 7.978338 10.149926 3.033036 9.203166 11.268364 3.705187 5.215700 4.906036 5.769643 0.000000 7.513829 7.578823 1.446880 2.680610 8.740531 3.556347 9.581416 11.605994 10.611931 4.847108 6.743954 9.640896 11.645414 5.355105 10.719555 12.799769 5.948521 7.590395 7.225449 7.833216 2.374755 0.000000 4.496540 4.818275 10.333067 8.145548 2.579978 9.002552 2.152498 2.147994 1.085819 8.018012 5.896350 3.401851 3.390366 6.633239 3.853729 2.721442 8.646588 6.704034 8.070721 3.928776 9.018107 10.756458 0.000000 4.168905 2.293399 8.524652 6.657671 2.750250 7.285715 2.159735 3.899783 3.406721 6.465410 4.933206 1.078431 3.404057 5.353439 2.151898 5.407503 7.093341 5.718167 6.765678 2.793350 7.337347 9.014126 4.299736 0.000000 7.473280 6.361154 12.294119 10.195030 5.289910 11.259227 3.879074 2.156064 3.389362 10.454836 8.644760 3.409579 1.084727 9.177345 2.151522 2.732256 11.144597 9.444509 10.685878 6.270653 11.111589 12.518868 4.289642 4.294995 0.000000 2.607107 3.208986 4.153793 2.276059 4.049788 2.759767 5.165177 7.436036 6.230721 2.170896 2.138239 5.565122 7.708580 1.078172 6.878463 8.654725 3.412300 3.402300 3.873228 3.077263 2.802232 4.912173 6.289413 5.095192 8.734927 0.000000 6.469261 4.755176 10.650166 8.748313 4.614715 9.626660 3.384474 3.402278 3.852391 8.892924 7.363875 2.141040 2.147481 7.769761 1.084458 4.675013 9.549161 8.126425 9.202267 5.108256 9.533877 10.950148 4.938171 2.463225 2.475418 7.401281 0.000000 2.265121 3.152938 8.405554 6.331329 1.012795 6.892071 2.069223 3.898470 2.505637 5.832080 3.668899 3.353463 4.697594 4.466831 4.474453 4.879868 6.418830 4.527306 5.871397 2.007448 7.060523 9.005581 2.243062 3.743919 5.761596 4.266496 5.438189 0.000000 5.239991 5.813643 4.523286 4.824673 7.302794 2.591468 8.516343 10.943662 9.695006 2.154811 3.836107 8.762915 11.126681 3.400899 10.122013 12.215159 1.084381 3.402897 2.149453 6.030327 3.949961 5.961596 9.730573 8.044425 12.159612 4.310586 10.483842 7.502822 0.000000 2.617546 3.744591 7.474125 6.337109 4.349183 5.300909 5.562356 7.779415 6.513507 3.895803 2.145057 6.129966 8.185560 3.411218 7.453317 8.896331 3.411740 1.082441 2.172919 3.430010 6.279927 8.653189 6.431644 5.757683 9.230887 4.279177 8.053968 4.389770 4.310772 0.000000 7.882181 7.480060 13.006097 10.769934 5.712167 11.992692 4.538543 2.157476 3.347373 11.168073 9.224288 4.839709 2.731586 9.790458 4.086770 1.092945 11.916155 10.091834 11.427594 6.980001 11.783784 13.167164 3.645217 5.897282 2.570339 9.273939 4.800048 5.746893 12.983704 9.834881 0.000000 6.900995 6.993081 12.406559 10.160184 4.897001 11.257364 4.048257 2.162249 2.653952 10.353145 8.296204 4.840069 3.419468 8.958090 4.570400 1.092044 11.041406 9.115757 10.484143 6.244869 11.136087 12.663803 2.416131 5.900713 3.759142 8.507254 5.522437 4.648856 12.123933 8.807266 1.773518 0.000000 7.526809 7.271061 13.305912 11.110751 5.425378 12.027704 4.353697 2.152550 3.113886 11.039370 8.886227 4.813098 2.971313 9.677606 4.235306 1.095337 11.600155 9.548815 10.923225 6.701722 12.016571 13.650033 3.272160 5.870223 3.026331 9.341134 5.036267 5.385270 12.674264 9.116860 1.762059 1.766245 0.000000 4.542321 5.338216 6.708343 6.363555 6.540719 4.535846 7.759145 10.096488 8.840350 3.401892 3.368186 8.126899 10.372389 3.878977 9.472543 11.290712 2.140918 2.150500 1.083470 5.383590 5.829218 8.089383 8.812183 7.529568 11.408810 4.956697 9.921024 6.662495 2.467417 2.507503 12.183054 11.215172 11.560659 0.000000 5.711755 6.079620 2.279535 3.157631 7.563660 1.012628 8.687759 11.056301 9.865583 2.062117 4.457313 8.857492 11.179995 3.346087 10.161538 12.339027 2.508815 4.714105 3.895147 6.350250 2.015838 3.725386 9.949999 8.126454 12.179524 3.753367 10.473880 7.808259 2.257277 5.779906 12.969205 12.229533 12.965334 4.566231 0.000000 7.466425 7.235857 2.093002 2.683876 8.464028 3.918477 9.171607 11.124815 10.221229 5.094508 6.801188 9.103522 11.058714 5.435747 10.101324 12.346945 6.268832 7.733076 7.482027 7.592992 2.677701 1.090613 10.460873 8.454964 11.883046 4.884047 10.255799 8.824247 6.378898 8.770462 12.652144 12.283401 13.212453 8.387309 4.217561 0.000000 7.462351 7.766162 2.092971 2.684435 8.652974 3.918497 9.518124 11.454008 10.442343 5.097511 6.809824 9.706360 11.601682 5.442571 10.781231 12.561870 6.269698 7.739957 7.484945 7.860646 2.678011 1.090630 10.498358 9.184402 12.481723 4.892855 11.097230 8.812237 6.376311 8.778589 12.919935 12.342870 13.444666 8.388844 4.216703 1.789382 0.000000 8.508103 8.553292 2.024220 3.734503 9.794751 4.242168 10.640309 12.677285 11.688606 5.612293 7.660327 10.665223 12.688572 6.277103 11.735283 13.880240 6.575127 8.409309 7.910656 8.850799 3.245783 1.087551 11.839062 10.003195 13.551144 5.922264 11.926235 10.065708 6.424697 9.485482 14.239500 13.750426 14.729018 8.697751 4.171996 1.787929 1.787791 0.000000 C16H16N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1947,1.3721,-.828;.7441,.5412,1.2283;-5.507,-1.9562,.0647;-3.3103,-2.0086,-.5136;2.2252,.5201,-.5433;-4.3668,-.0533,.1142;3.3968,-.0561,-.0014;5.7041,-.7114,-.4382;4.4986,-.1555,-.8642;-3.3461,.9116,.0334;-1.1085,1.656,-.3863;3.4995,-.5235,1.3124;5.7991,-1.1788,.88;-2.0323,.6197,-.3474;4.7068,-1.0811,1.7361;6.8889,-.7843,-1.3681;-3.6942,2.233,.3575;-1.4268,2.9664,-.0694;-2.7431,3.2437,.3038;1.0479,.7746,.0725;-4.2967,-1.3881,-.1456;-5.5875,-3.3812,-.1729;4.4074,.207,-1.8836;2.6619,-.4606,1.9887;6.7272,-1.619,1.2285;-1.7227,-.3803,-.6056;4.7854,-1.4468,2.754;2.2753,.7988,-1.5158;-4.7138,2.4584,.6499;-.6691,3.738,-.1153;7.4313,-1.7247,-1.2413;6.5842,-.6978,-2.4132;7.5932,.0279,-1.1582;-3.0283,4.258,.5565;-5.2746,.2852,.4088;-4.9085,-3.9156,.4926;-5.3509,-3.6062,-1.2134;-6.619,-3.6476,.0461; 0.5107866 0.1042135 0.0922721 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= 580 RedAO= T EigKep= 1.05D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 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= 573 573 573 573 573 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13003894113 -1030.13003894108 0.000000000048 -1030.13003894 2 1.025888671682e+03 -5.682711324680e+03 1.988058920796e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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 4.9052 252.76 0.0868 0.000 76 80 -0.27992 76 82 0.12365 78 80 0.16833 78 81 0.48293 78 82 0.26418 79 81 -0.25269 -1029.94977698 2 Singlet-A 4.9338 251.30 0.0099 0.000 77 80 -0.15156 77 81 0.25041 77 82 -0.25534 78 83 0.10596 79 83 0.56348 3 Singlet-A 5.0943 243.38 0.2934 0.000 79 80 0.56015 79 81 -0.39030 4 Singlet-A 5.1438 241.04 0.0477 0.000 78 81 0.21464 79 80 0.40796 79 81 0.51513 5 Singlet-A 5.2113 237.92 0.4191 0.000 76 81 0.10130 78 80 0.60650 78 81 -0.10983 79 82 0.28394 6 Singlet-A 5.2539 235.98 0.1442 0.000 78 80 -0.26728 78 81 0.15335 79 82 0.61407 7 Singlet-A 5.3691 230.92 0.0993 0.000 78 81 -0.33698 78 82 0.59754 8 Singlet-A 5.6335 220.08 0.0008 0.000 78 83 0.68143 79 83 -0.16639 9 Singlet-A 5.6768 218.41 0.0008 0.000 78 85 0.10715 79 84 0.59090 79 85 0.35465 10 Singlet-A 5.7640 215.10 0.0003 0.000 78 84 0.63673 78 85 -0.21291 79 85 0.17666 PT23473.500S 2022-09-12T08:59:21.000 -19.18389 -19.17578 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1.69686 1.70406 1.71894 1.73388 1.73839 1.76261 1.76377 1.76692 1.77025 1.78071 1.78463 1.79552 1.82463 1.82967 1.83825 1.85043 1.86014 1.86649 1.87562 1.89837 1.89893 1.90871 1.91231 1.91410 1.92535 1.93038 1.93810 1.95774 1.96443 1.97195 1.98197 1.98727 2.00098 2.00615 2.01719 2.02097 2.02454 2.03340 2.05143 2.05942 2.07401 2.09046 2.09507 2.11623 2.14321 2.14894 2.17727 2.18862 2.19602 2.20138 2.22330 2.23009 2.24531 2.24712 2.25923 2.27321 2.33572 2.36308 2.36974 2.38784 2.40156 2.41627 2.41806 2.42485 2.43250 2.44484 2.45339 2.45901 2.48307 2.48795 2.50048 2.50581 2.51941 2.52497 2.54976 2.55787 2.58978 2.61181 2.63386 2.64451 2.64878 2.67009 2.67569 2.68306 2.68542 2.69743 2.70307 2.70765 2.71095 2.71955 2.73179 2.73599 2.74458 2.75472 2.76895 2.77507 2.78190 2.80136 2.80683 2.81166 2.81528 2.82449 2.82889 2.84176 2.84585 2.85162 2.85620 2.87494 2.88105 2.88597 2.88945 2.89958 2.90235 2.91756 2.93179 2.93536 2.94252 2.95493 2.98931 3.01297 3.02565 3.03211 3.06092 3.06891 3.08899 3.10121 3.10852 3.12456 3.14831 3.15163 3.19706 3.19918 3.20275 3.22409 3.28310 3.32678 3.32898 3.35098 3.35487 3.35740 3.37846 3.38908 3.39285 3.42912 3.44397 3.51056 3.52610 3.54227 3.56824 3.60682 3.61849 3.64083 3.65773 3.67886 3.69611 3.78565 3.80361 3.81092 3.83988 3.87048 3.88104 3.88455 3.90834 3.91259 3.91364 4.01945 4.03241 4.04856 4.09919 4.11946 4.14491 4.15642 4.16112 4.16742 4.19981 4.34930 4.80174 4.80329 4.84554 4.85637 4.97152 5.03547 5.03684 5.05547 5.06064 5.12888 5.23247 5.27045 5.40592 5.46829 5.70942 5.77012 5.86488 5.91315 23.60520 23.62523 23.83178 23.85339 23.91264 23.92988 23.94275 23.94979 23.95323 23.98663 24.07116 24.07416 24.09539 24.09607 24.18734 24.18796 35.62763 35.63985 49.90341 49.94094 50.00782 50.01477 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.041114 -0.368265 -0.176298 -0.443541 -0.320536 -0.433235 0.156096 0.437786 -1.066952 -0.012793 -0.453003 0.694605 -0.368851 0.736996 -0.479513 -0.508131 -0.785248 0.462152 -0.369070 0.020451 0.354371 -0.159358 0.151545 0.165199 0.157576 0.180892 0.165391 0.373910 0.165283 0.165533 0.161121 0.158054 0.183689 0.174547 0.381941 0.178404 0.178178 0.182190 -0.00000 -1.9648 1.6144 -2.5676 3.6138 -72.5695 -116.0783 -128.3909 -1.0611 -12.9139 -2.7542 33.1101 -10.3987 -22.7113 -1.0611 -12.9139 -2.7542 -125.3290 1.7065 -11.4607 -89.7217 -61.6019 -12.4978 15.7414 -17.0290 10.0137 -22.6473 -10182.1229 -1971.9206 -607.1108 153.0704 -223.6703 253.3827 28.4019 -9.1621 -24.8448 -2025.9527 -2084.8067 -499.9020 -3.4735 -24.6392 26.8234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 APULGAR 2022-09-12T00:00:00.000 0 Electronicspectrum phenmedipham CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1300389 RMSD=3.416e-09 PG=C01 [X(C16H16N2O4)] 0 -0.2721585495 -1.2755045139 -0.9256191807 0 -0.8454423797 -0.5451303008 1.162111361 0 5.5778604483 1.6396225604 0.3643467529 0 3.4099490018 1.8610004057 -0.2789636282 0 -2.2586134009 -0.3223715686 -0.6507196402 0 4.3278995219 -0.1903903367 0.2528323809 0 -3.4132955128 0.2878993045 -0.1098873698 0 -5.6615480209 1.1075223861 -0.5762492723 0 -4.4759620887 0.5081154149 -0.9989738079 0 3.2563881318 -1.0848687825 0.0765824605 0 0.9957301441 -1.6649073202 -0.4621212735 0 -3.5355526756 0.6763528957 1.2277905875 0 -5.776298218 1.4951737126 0.7660323518 0 1.9761910498 -0.6906815132 -0.3260425568 0 -4.7227881482 1.2776701571 1.6483556902 0 -6.8061577316 1.3106007967 -1.5366497108 0 3.5153034973 -2.4427478709 0.3244638285 0 1.2258389722 -3.0095494179 -0.2216238638 0 2.5096161472 -3.3888350613 0.1744310693 0 -1.1207521101 -0.6859675994 -0.0156234905 0 4.3447895558 1.1600316648 0.078815955 0 5.7494581242 3.0693498252 0.2232912559 0 -4.3696617919 0.2061280672 -2.0365226746 0 -2.7276495637 0.520298144 1.924894149 0 -6.6890674686 1.96761656 1.1128491056 0 1.7346671942 0.3405118199 -0.5279376479 0 -4.8162409979 1.5821439186 2.6849903215 0 -2.2900632545 -0.5352716 -1.6403854225 0 4.5089866505 -2.747288228 0.6338693492 0 0.426678918 -3.7296220073 -0.3421099494 0 -7.2971087089 2.2720292792 -1.3659129997 0 -6.4698970725 1.2723460291 -2.5749299205 0 -7.5634533588 0.5306101267 -1.4029292995 0 2.7261955778 -4.4324326701 0.3691241044 0 5.2033763001 -0.6009754321 0.5534596394 0 5.0793384559 3.6004727868 0.9002580482 0 5.5636383005 3.373814948 -0.8073621321 0 6.7861446323 3.258639035 0.492025334 Gaussian 16 12-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2722,-1.2755,-.9256;-.8454,-.5451,1.1621;5.5779,1.6396,.3643;3.4099,1.861,-.279;-2.2586,-.3224,-.6507;4.3279,-.1904,.2528;-3.4133,.2879,-.1099;-5.6615,1.1075,-.5762;-4.476,.5081,-.999;3.2564,-1.0849,.0766;.9957,-1.6649,-.4621;-3.5356,.6764,1.2278;-5.7763,1.4952,.766;1.9762,-.6907,-.326;-4.7228,1.2777,1.6484;-6.8062,1.3106,-1.5367;3.5153,-2.4427,.3245;1.2258,-3.0095,-.2216;2.5096,-3.3888,.1744;-1.1208,-.686,-.0156;4.3448,1.16,.0788;5.7495,3.0694,.2233;-4.3697,.2061,-2.0365;-2.7277,.5203,1.9249;-6.6891,1.9676,1.1128;1.7347,.3405,-.5279;-4.8162,1.5821,2.685;-2.2901,-.5353,-1.6404;4.509,-2.7473,.6339;.4267,-3.7296,-.3421;-7.2971,2.272,-1.3659;-6.4699,1.2723,-2.5749;-7.5635,.5306,-1.4029;2.7262,-4.4324,.3691;5.2034,-.601,.5535;5.0793,3.6005,.9003;5.5636,3.3738,-.8074;6.7861,3.2586,.492; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/ph #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 phenmedipham CONF53 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1134 A 1002 A 1002 1452 1134 79 79 1638.6497354218 38 38 38 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 -0.0319644734 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.284889 0.000000 6.662184 6.831427 0.000000 4.879933 5.096520 2.272157 0.000000 2.220368 2.309335 8.141873 6.085878 0.000000 4.871012 5.264608 2.218960 2.309468 6.649510 0.000000 3.602276 2.984257 9.104556 7.004277 1.413584 7.764433 0.000000 5.903084 5.380338 11.291242 9.107588 3.691897 10.107473 2.438015 0.000000 4.567127 4.354341 10.208736 8.033449 2.393246 8.919804 1.402936 1.394130 0.000000 3.673063 4.277231 3.590946 2.971218 5.614767 1.406873 6.812044 9.206647 7.967663 0.000000 1.404993 2.698509 5.709543 4.277151 3.525439 3.713315 4.834980 7.212402 5.911823 2.395250 0.000000 4.369973 2.955170 9.204766 7.205116 2.481295 7.970926 1.398294 2.821404 2.423046 7.110390 5.373065 0.000000 6.390141 5.350987 11.362180 9.252728 4.205326 10.256672 2.794374 1.401842 2.404247 9.419203 7.573298 2.429944 0.000000 2.399289 3.193337 4.344994 2.927278 4.263172 2.473039 5.481871 7.850554 6.596986 1.398712 1.388862 5.887487 8.128449 0.000000 5.740396 4.311942 10.386677 8.378320 3.730689 9.274569 2.405376 2.420555 2.767940 8.468726 6.768628 1.395703 1.391289 7.255962 0.000000 7.053683 6.801263 12.533393 10.307936 4.912396 11.376399 3.820089 1.507893 2.522477 10.468793 8.418890 4.329117 2.529234 9.088474 3.806018 0.000000 4.155723 4.828945 4.574000 4.347122 6.227768 2.395529 7.459932 9.880805 8.620870 1.404392 2.751727 7.762690 10.101291 2.421108 9.135664 11.139297 0.000000 2.397190 3.504039 6.395174 5.338153 4.421137 4.218477 5.692734 8.031945 6.744537 2.813619 1.385226 6.193346 8.384386 2.439484 7.567248 9.214443 2.420976 0.000000 3.662587 4.507614 5.893690 5.345740 5.728882 3.679993 6.977112 9.356745 8.084640 2.423944 2.380961 7.360665 9.636385 2.795541 8.732491 10.573369 1.388884 1.395995 0.000000 1.376865 1.217658 7.100997 5.204195 1.352877 5.477725 2.492601 4.914238 3.694624 4.396246 2.374275 3.038628 5.200238 3.112465 4.427117 6.214792 4.969401 3.308770 4.530032 0.000000 5.315725 5.569525 1.353514 1.222003 6.806958 1.361693 7.809232 10.027894 8.910235 2.494835 4.414645 7.978338 10.149926 3.033036 9.203166 11.268364 3.705187 5.215700 4.906036 5.769643 0.000000 7.513829 7.578823 1.446880 2.680610 8.740531 3.556347 9.581416 11.605994 10.611931 4.847108 6.743954 9.640896 11.645414 5.355105 10.719555 12.799769 5.948521 7.590395 7.225449 7.833216 2.374755 0.000000 4.496540 4.818275 10.333067 8.145548 2.579978 9.002552 2.152498 2.147994 1.085819 8.018012 5.896350 3.401851 3.390366 6.633239 3.853729 2.721442 8.646588 6.704034 8.070721 3.928776 9.018107 10.756458 0.000000 4.168905 2.293399 8.524652 6.657671 2.750250 7.285715 2.159735 3.899783 3.406721 6.465410 4.933206 1.078431 3.404057 5.353439 2.151898 5.407503 7.093341 5.718167 6.765678 2.793350 7.337347 9.014126 4.299736 0.000000 7.473280 6.361154 12.294119 10.195030 5.289910 11.259227 3.879074 2.156064 3.389362 10.454836 8.644760 3.409579 1.084727 9.177345 2.151522 2.732256 11.144597 9.444509 10.685878 6.270653 11.111589 12.518868 4.289642 4.294995 0.000000 2.607107 3.208986 4.153793 2.276059 4.049788 2.759767 5.165177 7.436036 6.230721 2.170896 2.138239 5.565122 7.708580 1.078172 6.878463 8.654725 3.412300 3.402300 3.873228 3.077263 2.802232 4.912173 6.289413 5.095192 8.734927 0.000000 6.469261 4.755176 10.650166 8.748313 4.614715 9.626660 3.384474 3.402278 3.852391 8.892924 7.363875 2.141040 2.147481 7.769761 1.084458 4.675013 9.549161 8.126425 9.202267 5.108256 9.533877 10.950148 4.938171 2.463225 2.475418 7.401281 0.000000 2.265121 3.152938 8.405554 6.331329 1.012795 6.892071 2.069223 3.898470 2.505637 5.832080 3.668899 3.353463 4.697594 4.466831 4.474453 4.879868 6.418830 4.527306 5.871397 2.007448 7.060523 9.005581 2.243062 3.743919 5.761596 4.266496 5.438189 0.000000 5.239991 5.813643 4.523286 4.824673 7.302794 2.591468 8.516343 10.943662 9.695006 2.154811 3.836107 8.762915 11.126681 3.400899 10.122013 12.215159 1.084381 3.402897 2.149453 6.030327 3.949961 5.961596 9.730573 8.044425 12.159612 4.310586 10.483842 7.502822 0.000000 2.617546 3.744591 7.474125 6.337109 4.349183 5.300909 5.562356 7.779415 6.513507 3.895803 2.145057 6.129966 8.185560 3.411218 7.453317 8.896331 3.411740 1.082441 2.172919 3.430010 6.279927 8.653189 6.431644 5.757683 9.230887 4.279177 8.053968 4.389770 4.310772 0.000000 7.882181 7.480060 13.006097 10.769934 5.712167 11.992692 4.538543 2.157476 3.347373 11.168073 9.224288 4.839709 2.731586 9.790458 4.086770 1.092945 11.916155 10.091834 11.427594 6.980001 11.783784 13.167164 3.645217 5.897282 2.570339 9.273939 4.800048 5.746893 12.983704 9.834881 0.000000 6.900995 6.993081 12.406559 10.160184 4.897001 11.257364 4.048257 2.162249 2.653952 10.353145 8.296204 4.840069 3.419468 8.958090 4.570400 1.092044 11.041406 9.115757 10.484143 6.244869 11.136087 12.663803 2.416131 5.900713 3.759142 8.507254 5.522437 4.648856 12.123933 8.807266 1.773518 0.000000 7.526809 7.271061 13.305912 11.110751 5.425378 12.027704 4.353697 2.152550 3.113886 11.039370 8.886227 4.813098 2.971313 9.677606 4.235306 1.095337 11.600155 9.548815 10.923225 6.701722 12.016571 13.650033 3.272160 5.870223 3.026331 9.341134 5.036267 5.385270 12.674264 9.116860 1.762059 1.766245 0.000000 4.542321 5.338216 6.708343 6.363555 6.540719 4.535846 7.759145 10.096488 8.840350 3.401892 3.368186 8.126899 10.372389 3.878977 9.472543 11.290712 2.140918 2.150500 1.083470 5.383590 5.829218 8.089383 8.812183 7.529568 11.408810 4.956697 9.921024 6.662495 2.467417 2.507503 12.183054 11.215172 11.560659 0.000000 5.711755 6.079620 2.279535 3.157631 7.563660 1.012628 8.687759 11.056301 9.865583 2.062117 4.457313 8.857492 11.179995 3.346087 10.161538 12.339027 2.508815 4.714105 3.895147 6.350250 2.015838 3.725386 9.949999 8.126454 12.179524 3.753367 10.473880 7.808259 2.257277 5.779906 12.969205 12.229533 12.965334 4.566231 0.000000 7.466425 7.235857 2.093002 2.683876 8.464028 3.918477 9.171607 11.124815 10.221229 5.094508 6.801188 9.103522 11.058714 5.435747 10.101324 12.346945 6.268832 7.733076 7.482027 7.592992 2.677701 1.090613 10.460873 8.454964 11.883046 4.884047 10.255799 8.824247 6.378898 8.770462 12.652144 12.283401 13.212453 8.387309 4.217561 0.000000 7.462351 7.766162 2.092971 2.684435 8.652974 3.918497 9.518124 11.454008 10.442343 5.097511 6.809824 9.706360 11.601682 5.442571 10.781231 12.561870 6.269698 7.739957 7.484945 7.860646 2.678011 1.090630 10.498358 9.184402 12.481723 4.892855 11.097230 8.812237 6.376311 8.778589 12.919935 12.342870 13.444666 8.388844 4.216703 1.789382 0.000000 8.508103 8.553292 2.024220 3.734503 9.794751 4.242168 10.640309 12.677285 11.688606 5.612293 7.660327 10.665223 12.688572 6.277103 11.735283 13.880240 6.575127 8.409309 7.910656 8.850799 3.245783 1.087551 11.839062 10.003195 13.551144 5.922264 11.926235 10.065708 6.424697 9.485482 14.239500 13.750426 14.729018 8.697751 4.171996 1.787929 1.787791 0.000000 C16H16N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1947,1.3721,-.828;.7441,.5412,1.2283;-5.507,-1.9562,.0647;-3.3103,-2.0086,-.5136;2.2252,.5201,-.5433;-4.3668,-.0533,.1142;3.3968,-.0561,-.0014;5.7041,-.7114,-.4382;4.4986,-.1555,-.8642;-3.3461,.9116,.0334;-1.1085,1.656,-.3863;3.4995,-.5235,1.3124;5.7991,-1.1788,.88;-2.0323,.6197,-.3474;4.7068,-1.0811,1.7361;6.8889,-.7843,-1.3681;-3.6942,2.233,.3575;-1.4268,2.9664,-.0694;-2.7431,3.2437,.3038;1.0479,.7746,.0725;-4.2967,-1.3881,-.1456;-5.5875,-3.3812,-.1729;4.4074,.207,-1.8836;2.6619,-.4606,1.9887;6.7272,-1.619,1.2285;-1.7227,-.3803,-.6056;4.7854,-1.4468,2.754;2.2753,.7988,-1.5158;-4.7138,2.4584,.6499;-.6691,3.738,-.1153;7.4313,-1.7247,-1.2413;6.5842,-.6978,-2.4132;7.5932,.0279,-1.1582;-3.0283,4.258,.5565;-5.2746,.2852,.4088;-4.9085,-3.9156,.4926;-5.3509,-3.6062,-1.2134;-6.619,-3.6476,.0461; 0.5107866 0.1042135 0.0922721 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= 1002 RedAO= T EigKep= 1.06D-06 NBF= 1002 NBsUse= 1000 1.00D-06 EigRej= 9.39D-07 NBFU= 1000 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= 1056 1056 1056 1056 1056 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13514249526 -1030.20231869503 -0.067176199765 -1030.20237616313 -0.000057468098 -1030.20263873232 -0.000262569189 -1030.20265478032 -0.000016048004 -1030.20265885345 -0.000004073134 -1030.20265909779 -0.000000244341 -1030.20265911445 -0.000000016656 -1030.20265911588 -0.000000001426 -1030.20265911588 -0.000000000003 -1030.20265911597 -0.000000000091 -1030.20265911588 0.000000000093 -1030.20265912 12 1.025551959044e+03 -5.682782519338e+03 1.988394207918e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772273242 LenY= 3770986152 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. PT25462.800S 2022-09-12T09:26:03.000 -19.18292 -19.17503 -19.11988 -19.11652 -14.36413 -14.36312 -10.34170 -10.33666 -10.24467 -10.23667 -10.22868 -10.21750 -10.18633 -10.18412 -10.18062 -10.18012 -10.17760 -10.17524 -10.17307 -10.17109 -10.16679 -10.15884 -1.12674 -1.12000 -1.03902 -1.02903 -0.96207 -0.95981 -0.86557 -0.85590 -0.78040 -0.77036 -0.76541 -0.74732 -0.71849 -0.68778 -0.67133 -0.64489 -0.61963 -0.61444 -0.58852 -0.58299 -0.56218 -0.55002 -0.52437 -0.51991 -0.50743 -0.49732 -0.49680 -0.49131 -0.47775 -0.46965 -0.45973 -0.45434 -0.44289 -0.43636 -0.43303 -0.42893 -0.42721 -0.41890 -0.41137 -0.38923 -0.38487 -0.38279 -0.37994 -0.37347 -0.36990 -0.35911 -0.34576 -0.33337 -0.32577 -0.32140 -0.31913 -0.30613 -0.30277 -0.26467 -0.25407 -0.23674 -0.23177 -0.02728 -0.02575 -0.02089 -0.01703 0.00129 0.00909 0.01851 0.02233 0.02478 0.03030 0.03435 0.03767 0.03885 0.03924 0.04155 0.04818 0.04910 0.05065 0.05330 0.05937 0.06061 0.06319 0.07490 0.07511 0.07902 0.08326 0.08649 0.08876 0.09529 0.10074 0.10662 0.10772 0.10957 0.11516 0.12159 0.12406 0.12486 0.12802 0.13183 0.13371 0.13551 0.13670 0.14346 0.14406 0.14693 0.15176 0.15421 0.15496 0.15634 0.15988 0.16364 0.16661 0.17207 0.17536 0.18056 0.18220 0.18436 0.18677 0.18926 0.19186 0.19264 0.19616 0.19939 0.20254 0.20509 0.20563 0.20995 0.21237 0.21492 0.21739 0.21870 0.22190 0.22266 0.22480 0.22845 0.22941 0.23348 0.23639 0.23950 0.24245 0.24514 0.24887 0.25226 0.25461 0.25864 0.26076 0.26400 0.26632 0.26996 0.27220 0.27272 0.27849 0.27939 0.28134 0.28573 0.28961 0.29177 0.29463 0.29680 0.30031 0.30305 0.30726 0.30936 0.30957 0.31507 0.31921 0.32300 0.32779 0.32896 0.33428 0.33807 0.34336 0.34720 0.35048 0.35166 0.35509 0.35856 0.36244 0.36351 0.36903 0.37131 0.37916 0.38226 0.38603 0.39213 0.39747 0.40684 0.40731 0.40813 0.41325 0.41786 0.42127 0.42470 0.43229 0.43629 0.44042 0.44092 0.44402 0.45215 0.45768 0.46007 0.46347 0.46716 0.46912 0.47172 0.47688 0.48336 0.48522 0.49093 0.49395 0.50306 0.50944 0.51221 0.51553 0.51866 0.52137 0.52790 0.53157 0.53352 0.53928 0.53955 0.54289 0.54764 0.55530 0.55623 0.55933 0.56261 0.56907 0.57100 0.57408 0.57635 0.58022 0.58616 0.58990 0.59328 0.59952 0.60290 0.60423 0.60874 0.61459 0.61540 0.61823 0.62302 0.62536 0.63052 0.63561 0.63750 0.63838 0.64065 0.64422 0.64803 0.64941 0.65635 0.66025 0.66193 0.67207 0.67446 0.67835 0.68332 0.68640 0.68860 0.69631 0.69662 0.70254 0.70331 0.70696 0.71427 0.71582 0.71869 0.72193 0.73026 0.73281 0.73565 0.74167 0.74557 0.74918 0.75808 0.76197 0.76396 0.76906 0.77365 0.77862 0.78378 0.78900 0.79709 0.80562 0.80675 0.81231 0.81872 0.82308 0.83323 0.83389 0.84132 0.84269 0.84797 0.85180 0.85883 0.86436 0.87106 0.87607 0.88120 0.88964 0.89408 0.89782 0.90994 0.91489 0.92031 0.92303 0.94004 0.94304 0.94656 0.95326 0.95667 0.96115 0.96603 0.97218 0.97735 0.98114 0.99595 0.99981 1.00786 1.01439 1.02045 1.02185 1.03227 1.04008 1.04158 1.05091 1.05693 1.06041 1.06634 1.06954 1.07523 1.08237 1.09080 1.09233 1.10009 1.10407 1.11117 1.12010 1.12616 1.12857 1.13158 1.13403 1.13981 1.15047 1.15493 1.15998 1.16692 1.17187 1.17265 1.18054 1.18335 1.18842 1.19199 1.19460 1.19784 1.20504 1.20931 1.21309 1.21472 1.22093 1.22323 1.22736 1.23172 1.23434 1.23949 1.24116 1.24916 1.24971 1.25416 1.25830 1.26629 1.26841 1.27287 1.27718 1.28050 1.28338 1.29320 1.29616 1.30076 1.30618 1.31051 1.31375 1.32064 1.32704 1.33085 1.33364 1.33665 1.33814 1.34762 1.35074 1.35580 1.36105 1.36578 1.36738 1.37438 1.37686 1.38036 1.38402 1.39260 1.39473 1.40092 1.40389 1.41002 1.41811 1.42363 1.42795 1.43170 1.43804 1.44545 1.44950 1.45702 1.46289 1.47665 1.47766 1.47923 1.48402 1.48761 1.48964 1.49189 1.50078 1.50568 1.51484 1.51708 1.52740 1.53244 1.53686 1.55297 1.55382 1.56246 1.56831 1.57182 1.57519 1.57770 1.58507 1.59136 1.60778 1.61206 1.61845 1.64103 1.64542 1.65039 1.66368 1.66656 1.67518 1.69956 1.71084 1.71464 1.71626 1.72765 1.73206 1.74247 1.75015 1.76541 1.77166 1.78898 1.80089 1.81341 1.81737 1.83575 1.84257 1.85297 1.86703 1.87372 1.87815 1.88705 1.90077 1.90457 1.91096 1.92346 1.93541 1.93973 1.94820 1.95646 1.97168 1.97311 1.99296 2.00083 2.01017 2.02210 2.02852 2.03184 2.03390 2.04042 2.04476 2.05424 2.06002 2.07394 2.07634 2.08081 2.08335 2.10532 2.11027 2.12150 2.13283 2.13657 2.14122 2.16039 2.16325 2.17379 2.19635 2.20454 2.21224 2.23324 2.24471 2.26396 2.29103 2.30203 2.31737 2.32949 2.33910 2.36566 2.36832 2.38388 2.39107 2.40131 2.40251 2.41411 2.42334 2.43886 2.44846 2.45961 2.46330 2.47695 2.48323 2.48419 2.49323 2.52114 2.54809 2.57050 2.57750 2.58867 2.60564 2.63056 2.63439 2.67319 2.68674 2.69970 2.70205 2.70795 2.71160 2.71849 2.72626 2.73430 2.74253 2.75865 2.75946 2.76542 2.77943 2.78860 2.79417 2.79883 2.80710 2.82480 2.83222 2.83934 2.84239 2.84893 2.85085 2.86303 2.86638 2.86935 2.87981 2.88531 2.89038 2.89609 2.90007 2.90139 2.91145 2.91735 2.92068 2.92396 2.93421 2.93765 2.94573 2.94876 2.95399 2.96835 2.96982 2.98356 2.98820 3.00204 3.01983 3.02310 3.02584 3.03771 3.04003 3.04456 3.05221 3.06817 3.07671 3.08768 3.09523 3.10413 3.10771 3.12036 3.12783 3.13988 3.15131 3.15870 3.17138 3.18393 3.20338 3.21678 3.22595 3.23039 3.23808 3.24617 3.25482 3.25954 3.26538 3.27259 3.28362 3.29515 3.29918 3.30131 3.30605 3.32232 3.32882 3.33866 3.34334 3.35106 3.36206 3.36322 3.37382 3.37915 3.38720 3.39350 3.40905 3.41150 3.43180 3.43512 3.43793 3.45647 3.47132 3.48132 3.48389 3.49022 3.50020 3.50447 3.51954 3.53023 3.53730 3.54964 3.55613 3.56267 3.57411 3.58013 3.58519 3.59561 3.60614 3.60832 3.61478 3.63235 3.63934 3.64197 3.64721 3.65785 3.66981 3.67678 3.68167 3.69269 3.70437 3.71514 3.71882 3.72054 3.73331 3.75321 3.75655 3.75860 3.76830 3.78258 3.78470 3.79597 3.80412 3.81286 3.82475 3.83560 3.84836 3.87538 3.87595 3.87946 3.89516 3.90446 3.91680 3.92636 3.94085 3.94842 3.96992 3.99553 4.01346 4.03063 4.03683 4.04387 4.04599 4.04967 4.08365 4.08836 4.09629 4.10122 4.13157 4.14366 4.15700 4.15907 4.17784 4.18164 4.18834 4.20672 4.22731 4.24403 4.24941 4.25618 4.25997 4.27174 4.27734 4.28382 4.29464 4.29723 4.30732 4.32002 4.32914 4.33171 4.33425 4.33717 4.35326 4.35634 4.36178 4.39392 4.39970 4.40830 4.42007 4.42320 4.43286 4.44814 4.46081 4.46659 4.46811 4.47204 4.47448 4.47762 4.47981 4.49403 4.51376 4.52739 4.53551 4.53792 4.54733 4.57931 4.58468 4.58654 4.59238 4.62155 4.62360 4.65083 4.65427 4.66554 4.68049 4.68745 4.71250 4.73005 4.73990 4.74274 4.74939 4.76034 4.77764 4.81752 4.82133 4.86296 4.86669 4.88790 4.91740 4.93531 4.97774 4.98381 5.00263 5.02054 5.04200 5.07840 5.08226 5.09036 5.10495 5.12343 5.12658 5.14494 5.16552 5.19283 5.21953 5.23069 5.25642 5.26358 5.28223 5.33392 5.36468 5.38021 5.38521 5.39795 5.42210 5.44766 5.46985 5.53669 5.56861 5.57979 5.58057 5.59010 5.60523 5.61718 5.63875 5.64092 5.69282 5.69525 5.70652 5.75797 5.78155 5.78941 5.79251 5.82553 5.83019 5.85786 5.91819 5.92205 5.93871 5.94690 5.96619 5.99115 5.99322 5.99860 6.03391 6.06551 6.09802 6.13256 6.15495 6.23772 6.28897 6.30341 6.32063 6.34363 6.38038 6.41037 6.42036 6.59122 6.64335 6.68658 6.73163 6.79977 6.98600 6.99752 7.08718 7.08890 7.12979 7.13420 7.14203 7.14481 7.14849 7.15661 7.18414 7.18614 7.20166 7.22303 7.23785 7.25098 7.30441 7.30858 7.32183 7.32897 7.33076 7.33385 7.33730 7.34480 7.35125 7.35394 7.36795 7.37705 7.39460 7.40054 7.41259 7.42847 7.43794 7.45119 7.47835 7.49172 7.49359 7.49668 7.55021 7.55752 7.58467 7.62338 7.63543 7.64336 7.65345 7.66708 7.68994 7.73063 7.78150 7.85364 7.86560 7.92220 7.93751 7.94210 7.94628 7.95035 7.96566 7.96934 7.98592 7.99257 8.01292 8.04881 8.05893 8.08332 8.08988 8.11519 8.12956 8.18444 8.22683 8.28220 8.29791 8.30216 8.32821 8.33545 8.36974 8.39561 8.47457 8.48863 8.54524 8.58779 8.66736 8.71829 9.37836 9.38441 10.33516 10.33904 10.61561 10.62491 10.80727 10.82204 11.23433 11.24131 11.40605 11.40991 14.36820 14.39750 14.40001 14.43233 14.45021 14.47107 14.49152 14.49657 14.50910 14.59560 14.66712 14.68125 14.79197 14.83931 14.97413 14.97849 15.08146 15.11647 15.18519 15.19395 24.06365 24.10431 24.30036 24.43707 24.95826 24.96050 24.99063 25.00854 25.15324 25.18503 25.37054 25.38626 25.40956 25.43157 25.78367 25.80771 36.15535 36.16791 50.20637 50.24259 50.47421 50.49406 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 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.759193 -0.766584 -0.611605 -0.787694 -0.922528 -0.957503 0.569566 0.686846 -0.699509 0.971501 0.986538 -0.232112 -0.440374 -0.518306 -0.118727 -0.491102 -1.050976 -0.209942 0.151279 1.086003 1.277593 -0.049216 0.142545 0.179563 0.149076 0.195284 0.153967 0.301557 0.158186 0.163418 0.158872 0.148333 0.179724 0.158862 0.299894 0.167050 0.167167 0.162547 -0.00000 -2.0461 1.6779 -2.6257 3.7277 -72.5217 -116.3414 -128.0228 -0.9777 -13.0225 -2.8992 33.1069 -10.7128 -22.3942 -0.9777 -13.0225 -2.8992 -134.7257 2.4478 -11.7174 -86.8197 -60.0452 -12.0128 14.3023 -16.4671 9.6112 -21.4060 -10169.8712 -1982.8784 -607.0000 164.8942 -224.1363 246.6858 26.3648 -9.6584 -24.6623 -2034.9752 -2084.7704 -498.9303 -4.7484 -25.7891 27.5246 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS21 APULGAR 2022-09-12T00:00:00.000 0 Single Point phenmedipham CONF53 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.2026591 RMSD=1.737e-09 Dipole=0.8016692,-0.6406032,-1.0478034 Quadrupole=23.6682682,-7.9922132,-15.676055,-3.3759365,11.0398088,1.9973604 PG=C01 [X(C16H16N2O4)] 0 -0.2721585495 -1.2755045139 -0.9256191807 0 -0.8454423797 -0.5451303008 1.162111361 0 5.5778604483 1.6396225604 0.3643467529 0 3.4099490018 1.8610004057 -0.2789636282 0 -2.2586134009 -0.3223715686 -0.6507196402 0 4.3278995219 -0.1903903367 0.2528323809 0 -3.4132955128 0.2878993045 -0.1098873698 0 -5.6615480209 1.1075223861 -0.5762492723 0 -4.4759620887 0.5081154149 -0.9989738079 0 3.2563881318 -1.0848687825 0.0765824605 0 0.9957301441 -1.6649073202 -0.4621212735 0 -3.5355526756 0.6763528957 1.2277905875 0 -5.776298218 1.4951737126 0.7660323518 0 1.9761910498 -0.6906815132 -0.3260425568 0 -4.7227881482 1.2776701571 1.6483556902 0 -6.8061577316 1.3106007967 -1.5366497108 0 3.5153034973 -2.4427478709 0.3244638285 0 1.2258389722 -3.0095494179 -0.2216238638 0 2.5096161472 -3.3888350613 0.1744310693 0 -1.1207521101 -0.6859675994 -0.0156234905 0 4.3447895558 1.1600316648 0.078815955 0 5.7494581242 3.0693498252 0.2232912559 0 -4.3696617919 0.2061280672 -2.0365226746 0 -2.7276495637 0.520298144 1.924894149 0 -6.6890674686 1.96761656 1.1128491056 0 1.7346671942 0.3405118199 -0.5279376479 0 -4.8162409979 1.5821439186 2.6849903215 0 -2.2900632545 -0.5352716 -1.6403854225 0 4.5089866505 -2.747288228 0.6338693492 0 0.426678918 -3.7296220073 -0.3421099494 0 -7.2971087089 2.2720292792 -1.3659129997 0 -6.4698970725 1.2723460291 -2.5749299205 0 -7.5634533588 0.5306101267 -1.4029292995 0 2.7261955778 -4.4324326701 0.3691241044 0 5.2033763001 -0.6009754321 0.5534596394 0 5.0793384559 3.6004727868 0.9002580482 0 5.5636383005 3.373814948 -0.8073621321 0 6.7861446323 3.258639035 0.492025334