Gaussian 16 GINC-GALAPAGAR APULGAR Optimization azoxystrobin_E CONF70 water EM64L-G16RevC.01 25-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 105 105 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H17N3O5)] C1[X(C22H17N3O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 386.2524999999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3851,-1.4304,.8282;3.0418,.0075,1.6422;-1.3628,-1.3386,-2.1654;-1.8315,2.7362,.0179;.2974,.1442,-2.348;-.935,.2469,2.3279;1.3023,.8979,2.7345;2.2721,2.545,-.6006;-2.7973,.1004,-.3326;-2.6533,-.924,.6006;-1.6089,.6565,-1.0117;-4.0814,.5794,-.5736;-3.7308,-1.4792,1.2612;-5.1775,.041,.0864;-5.0037,-.9919,.996;-.4981,-.6381,1.4525;-.7875,-.1721,-1.8988;-1.2008,1.9241,-.8087;.8427,-.8219,1.1521;1.7036,.015,1.8358;3.5261,-.5177,.4677;3.389,.2255,-.7058;4.1666,-1.7387,.4593;3.8867,-.2759,-1.9061;4.6733,-2.2236,-.7402;4.5285,-1.5024,-1.9178;-.0014,.9669,2.9281;-.6259,-2.267,-2.9594;-1.2962,4.0544,.1351;2.7552,1.499,-.6528;-4.222,1.3733,-1.2959;-3.5778,-2.2776,1.9756;-6.1684,.4247,-.116;-5.8563,-1.4157,1.5094;-.3321,2.3199,-1.328;1.1614,-1.5534,.4225;4.2692,-2.3025,1.3767;3.7753,.3009,-2.8138;5.1802,-3.1788,-.752;4.9215,-1.8926,-2.846;-.3439,1.6878,3.6595;.3309,-2.5145,-2.4994;-1.2374,-3.1628,-3.0152;-.4566,-1.8864,-3.9665;-1.3563,4.5858,-.8152;-.2592,4.0257,.4718;-1.8991,4.5737,.8744; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3595538/Gau-29336.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3595538/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/water/C #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 azoxystrobin_E CONF70 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 10 16 20 21 17 28 18 29 17 16 27 20 27 30 10 11 12 13 17 18 14 31 15 32 15 33 34 19 35 20 36 22 23 24 30 25 37 26 38 26 39 40 41 42 43 44 45 46 47 1.3844 1.3432 1.3522 1.3747 1.3277 1.4267 1.3194 1.4276 1.2161 1.3193 1.323 1.3221 1.3198 1.1532 1.3932 1.4774 1.3916 1.3805 1.4657 1.347 1.3881 1.0825 1.3885 1.0822 1.3873 1.0817 1.0817 1.3863 1.0867 1.3817 1.0812 1.3957 1.3788 1.3927 1.4236 1.3894 1.0817 1.3843 1.0812 1.3885 1.0814 1.0808 1.0826 1.0902 1.0861 1.0898 1.0905 1.0906 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 20 17 18 16 20 10 10 11 1 1 9 9 9 17 9 9 14 10 10 15 12 12 15 13 13 14 1 1 6 3 3 5 4 4 11 16 16 20 2 2 7 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 6 6 7 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 16 21 28 29 27 27 11 12 12 9 13 13 17 18 18 14 31 31 15 32 32 15 33 33 14 34 34 6 19 19 5 11 11 11 35 35 20 36 36 7 19 19 22 23 23 24 30 30 25 37 37 26 38 38 26 39 39 25 40 40 7 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.743 118.235 117.3658 116.1431 115.6261 115.7507 120.0955 117.6795 122.2171 118.2808 119.2906 122.3818 121.083 121.9137 116.9572 120.8485 119.2016 119.9449 118.8806 120.15 120.9689 120.1066 119.7913 120.1007 120.0926 119.6273 120.2775 119.0456 117.3701 123.5711 122.7431 112.0462 125.2102 121.9249 117.2121 120.8628 114.5259 121.3997 124.062 113.665 122.849 123.4858 118.7063 120.4749 120.7954 119.8543 119.2573 120.8828 118.9289 120.0303 121.0408 119.4668 119.6446 120.8861 120.8551 119.2488 119.8948 120.0901 119.7144 120.1945 127.0144 116.4664 116.5189 111.4832 105.9342 111.5506 109.1821 109.4391 109.154 110.9575 110.9479 106.8099 109.5324 109.2444 109.2881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 8 8 30 30 22 22 1 1 -1 -2 181.4655 estimate D2E/DX2|estimate D2E/DX2 180.9324 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 16 16 10 10 21 21 20 20 28 28 17 17 17 29 29 18 18 18 27 27 16 16 27 27 20 20 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 18 18 9 9 17 17 9 9 31 31 10 10 32 32 12 12 33 33 1 1 6 6 16 16 36 36 2 2 23 23 2 2 22 22 21 21 30 30 21 21 37 37 22 22 38 38 23 23 39 39 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 16 16 20 20 21 21 17 17 28 28 28 18 18 29 29 29 16 16 27 27 20 20 27 27 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 13 6 19 7 19 22 23 5 11 42 43 44 11 35 45 46 47 1 19 7 41 2 19 6 41 1 13 1 13 17 18 17 18 14 31 14 31 15 32 15 32 3 5 3 5 4 35 4 35 15 33 15 33 14 34 14 34 13 34 13 34 20 36 20 36 2 7 2 7 24 30 24 30 25 37 25 37 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 40 69.3577 -113.0713 30.6536 -150.6214 -158.9055 20.9331 74.4591 -107.2866 3.2095 -176.5472 58.3227 176.9806 -64.3588 -179.7587 0.0722 63.248 -58.7567 -177.7781 178.2832 -0.3579 0.5962 -179.1669 178.1337 -1.7037 0.4026 -179.8344 -2.4171 -179.9084 178.5804 1.0891 63.8044 -113.653 -117.2398 65.3029 -0.6436 -179.832 -179.6235 1.1881 -178.0579 2.2026 -0.591 179.6695 10.4164 -169.3332 -172.0049 8.2455 0.6884 -179.1365 -176.8687 3.3064 -0.2747 -179.8442 178.9078 -0.6617 -0.3695 -179.7805 179.3678 -0.0432 0.7948 -179.798 -179.637 -0.2298 -179.4382 1.7926 -0.7759 -179.5451 -177.951 1.8717 0.7809 -179.3964 179.1571 0.0047 0.9086 -178.2438 -178.3934 1.5505 -0.1759 179.768 -0.8015 179.7656 178.3368 -1.096 -0.6612 179.7501 179.3954 -0.1932 -0.0224 -179.6364 179.4032 -0.2108 0.7643 -179.6236 -179.6497 -0.0376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 792 A 762 A 1216 792 2967.9756219650 47 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= 762 RedAO= T EigKep= 1.64D-06 NBF= 762 NBsUse= 757 1.00D-06 EigRej= 9.09D-07 NBFU= 757 Berny optimization. local minimum Step number 23 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00433 0.00764 0.01351 0.01468 0.01652 0.01758 0.01949 0.02137 0.02187 0.02202 0.02222 0.02226 0.02235 0.02245 0.02247 0.02252 0.02256 0.02264 0.02272 0.02281 0.02287 0.02302 0.02307 0.02311 0.02371 0.02421 0.02602 0.02650 0.02738 0.02804 0.02906 0.03140 0.03343 0.04608 0.04983 0.06921 0.08207 0.09337 0.10205 0.10260 0.10377 0.10736 0.10754 0.15175 0.15916 0.15955 0.15988 0.15998 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16011 0.16021 0.16029 0.16037 0.16094 0.16146 0.16929 0.21950 0.22001 0.22155 0.22536 0.22599 0.22866 0.23697 0.24084 0.24369 0.24532 0.24684 0.24898 0.24983 0.24992 0.25047 0.25117 0.25358 0.25674 0.26277 0.27482 0.28340 0.30403 0.34283 0.34747 0.34777 0.34820 0.34960 0.35202 0.35262 0.35286 0.35689 0.35704 0.35714 0.35785 0.35789 0.35800 0.35819 0.35849 0.35854 0.35890 0.35932 0.37434 0.41245 0.41532 0.42127 0.42570 0.43214 0.43325 0.43900 0.45480 0.46913 0.47017 0.47236 0.47524 0.47730 0.47876 0.48016 0.48851 0.49417 0.49626 0.51908 0.53909 0.54752 0.56585 0.57662 0.58779 0.60542 0.61506 0.61970 0.63307 0.76046 0.97164 1.32391 -1.83175917e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.65314 2.57732 2.58902 2.63797 2.54723 2.73315 2.51921 2.73797 2.31591 2.51359 2.52276 2.51914 2.51703 2.18668 2.64662 2.81227 2.64198 2.61911 2.77687 2.55526 2.63555 2.04824 2.63580 2.04676 2.63493 2.04792 2.04784 2.62505 2.05198 2.61931 2.04018 2.65193 2.61460 2.64947 2.69288 2.63645 2.04568 2.62667 2.04547 2.63721 2.04720 2.04639 2.04775 2.06161 2.05531 2.06117 2.06334 2.06269 2.05548 2.05819 2.05834 2.03127 2.02077 2.01252 2.01640 2.10684 2.05116 2.12513 2.07873 2.06620 2.13627 2.11449 2.13086 2.03508 2.11161 2.07314 2.09835 2.07718 2.08324 2.12274 2.09572 2.09041 2.09703 2.09405 2.08840 2.10070 2.08009 2.04311 2.15978 2.13023 1.95853 2.19436 2.13053 2.04081 2.11173 2.00396 2.11481 2.16279 1.98345 2.14400 2.15569 2.07289 2.09595 2.11364 2.08344 2.09057 2.10916 2.07756 2.08164 2.12393 2.08787 2.08273 2.11258 2.10526 2.08325 2.09467 2.09844 2.08803 2.09670 2.21741 2.03257 2.03320 1.92244 1.83781 1.92696 1.92783 1.92041 1.92706 1.92279 1.91509 1.84833 1.92936 1.92379 1.92292 3.14941 3.15500 1.12608 -2.08146 0.65152 -2.51111 -2.82335 0.30936 1.43683 -1.74471 0.05112 -3.07866 1.03305 3.11171 -1.09139 2.96243 -0.16300 0.98351 -1.14454 3.06363 3.13169 0.01263 -0.00186 -3.13924 3.10217 -0.03048 0.01049 -3.13532 -0.04958 -3.12245 3.10295 0.03008 1.21866 -1.84063 -1.93434 1.28956 -0.02135 3.13462 3.13130 0.00408 -3.09025 0.05995 -0.01691 3.13329 0.03620 -3.09305 3.09981 -0.02944 -0.03334 3.09144 -3.09616 0.02862 0.00014 -3.13442 3.12715 -0.00740 -0.00555 -3.13903 3.12724 -0.00625 0.01373 -3.13603 -3.13492 -0.00150 3.13350 0.05094 -0.03018 -3.11274 -3.09220 0.03963 -0.01148 3.12035 3.12043 -0.01524 0.01920 -3.11646 -3.11445 0.03841 -0.01375 3.13911 -0.01007 3.13477 3.12553 -0.01281 -0.00070 -3.13729 3.12934 -0.00725 -0.00406 -3.14122 3.13422 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-0.00002 0.00005 -0.00004 0.00012 -0.00002 -0.00003 0.00006 0.00001 0.00004 -0.00005 -0.00002 0.00006 0.00004 0.00012 0.00010 0.00001 0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00021 0.00019 0.00023 0.00021 -0.00004 -0.00005 -0.00005 -0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00012 -0.00012 -0.00002 -0.00001 -0.00011 0.00005 -0.00012 0.00004 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00001 0.00003 -0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00009 -0.00001 0.00015 0.00013 0.00000 0.00009 -0.00038 -0.00033 0.00034 0.00034 0.00004 0.00002 0.00005 0.00005 0.00006 0.00013 0.00012 -0.00078 -0.00076 -0.00077 0.00003 -0.00006 0.00007 0.00002 -0.00003 -0.00007 -0.00001 0.00004 0.00004 0.00006 0.00001 0.00003 -0.00001 0.00005 0.00002 0.00008 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00015 0.00013 0.00009 0.00007 -0.00005 -0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00003 -0.00010 -0.00007 -0.00001 0.00003 0.00003 0.00008 -0.00000 0.00004 -0.00001 -0.00005 -0.00001 -0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00005 0.00005 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 2.65316 2.57733 2.58899 2.63797 2.54723 2.73312 2.51921 2.73795 2.31593 2.51361 2.52277 2.51916 2.51703 2.18668 2.64662 2.81227 2.64199 2.61911 2.77688 2.55527 2.63555 2.04824 2.63581 2.04676 2.63494 2.04792 2.04784 2.62504 2.05198 2.61933 2.04018 2.65194 2.61461 2.64947 2.69288 2.63645 2.04569 2.62668 2.04547 2.63721 2.04720 2.04639 2.04775 2.06162 2.05532 2.06118 2.06334 2.06270 2.05549 2.05818 2.05839 2.03128 2.02079 2.01251 2.01639 2.10682 2.05116 2.12515 2.07870 2.06622 2.13628 2.11447 2.13090 2.03506 2.11160 2.07314 2.09836 2.07717 2.08323 2.12275 2.09573 2.09042 2.09702 2.09406 2.08840 2.10070 2.08009 2.04310 2.15979 2.13021 1.95854 2.19436 2.13054 2.04081 2.11172 2.00397 2.11480 2.16278 1.98344 2.14403 2.15568 2.07286 2.09598 2.11364 2.08344 2.09055 2.10918 2.07756 2.08164 2.12393 2.08787 2.08273 2.11258 2.10526 2.08325 2.09467 2.09844 2.08803 2.09670 2.21742 2.03256 2.03320 1.92244 1.83782 1.92697 1.92782 1.92040 1.92705 1.92281 1.91508 1.84835 1.92934 1.92379 1.92293 3.14932 3.15499 1.12623 -2.08134 0.65153 -2.51102 -2.82373 0.30903 1.43717 -1.74436 0.05116 -3.07863 1.03310 3.11176 -1.09133 2.96256 -0.16288 0.98273 -1.14530 3.06285 3.13172 0.01257 -0.00179 -3.13922 3.10214 -0.03055 0.01048 -3.13528 -0.04954 -3.12239 3.10296 0.03011 1.21865 -1.84057 -1.93432 1.28965 -0.02136 3.13460 3.13126 0.00404 -3.09026 0.05995 -0.01694 3.13327 0.03635 -3.09292 3.09990 -0.02937 -0.03339 3.09140 -3.09615 0.02864 0.00013 -3.13443 3.12714 -0.00742 -0.00554 -3.13904 3.12724 -0.00627 0.01374 -3.13600 -3.13491 -0.00147 3.13341 0.05088 -0.03019 -3.11272 -3.09217 0.03971 -0.01148 3.12040 3.12042 -0.01529 0.01919 -3.11651 -3.11445 0.03841 -0.01375 3.13911 -0.01005 3.13478 3.12559 -0.01276 -0.00069 -3.13729 3.12935 -0.00725 -0.00406 -3.14123 3.13423 -0.00294 0.00959 -3.13645 -3.13703 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001753 0.000316 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.158807e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 10 16 20 21 17 28 18 29 17 16 27 20 27 30 10 11 12 13 17 18 14 31 15 32 15 33 34 19 35 20 36 22 23 24 30 25 37 26 38 26 39 40 41 42 43 44 45 46 47 1.404 1.3639 1.3701 1.396 1.3479 1.4463 1.3331 1.4489 1.2255 1.3301 1.335 1.3331 1.332 1.1571 1.4005 1.4882 1.3981 1.386 1.4695 1.3522 1.3947 1.0839 1.3948 1.0831 1.3943 1.0837 1.0837 1.3891 1.0859 1.3861 1.0796 1.4033 1.3836 1.402 1.425 1.3951 1.0825 1.39 1.0824 1.3956 1.0833 1.0829 1.0836 1.091 1.0876 1.0907 1.0919 1.0915 1.0877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 20 17 18 16 20 10 10 11 1 1 9 9 9 17 9 9 14 10 10 15 12 12 15 13 13 14 1 1 6 3 3 5 4 4 11 16 16 20 2 2 7 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 6 6 7 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 16 21 28 29 27 27 11 12 12 9 13 13 17 18 18 14 31 31 15 32 32 15 33 33 14 34 34 6 19 19 5 11 11 11 35 35 20 36 36 7 19 19 22 23 23 24 30 30 25 37 37 26 38 38 26 39 39 25 40 40 7 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.9255 117.9342 116.383 115.7815 115.3088 115.531 120.7129 117.5229 121.7611 119.1024 118.3848 122.3994 121.1514 122.0894 116.6017 120.9862 118.7821 120.2266 119.0136 119.3606 121.6239 120.076 119.7718 120.151 119.9804 119.6565 120.3615 119.1804 117.0615 123.7463 122.053 112.2157 125.7274 122.0704 116.9298 120.9932 114.8185 121.1695 123.9186 113.6435 122.8422 123.5122 118.768 120.0889 121.1026 119.3724 119.7809 120.8458 119.0353 119.2694 121.692 119.6264 119.3316 121.0418 120.6224 119.3614 120.0155 120.2319 119.6355 120.1322 127.0481 116.4575 116.494 110.1475 105.2987 110.4066 110.4563 110.0316 110.4122 110.1679 109.7265 105.9014 110.5439 110.2253 110.1754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 8 30 22 1 -1 180.448 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 16 16 10 10 21 21 20 20 28 28 17 17 17 29 29 18 18 18 27 27 16 16 27 27 20 20 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 18 18 9 9 17 17 9 9 31 31 10 10 32 32 12 12 33 33 1 1 6 6 16 16 36 36 2 2 23 23 2 2 22 22 21 21 30 30 21 21 37 37 22 22 38 38 23 23 39 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 10 10 16 16 20 20 21 21 17 17 28 28 28 18 18 29 29 29 16 16 27 27 20 20 27 27 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 9 13 6 19 7 19 22 23 5 11 42 43 44 11 35 45 46 47 1 19 7 41 2 19 6 41 1 13 1 13 17 18 17 18 14 31 14 31 15 32 15 32 3 5 3 5 4 35 4 35 15 33 15 33 14 34 14 34 13 34 13 34 20 36 20 36 2 7 2 7 24 30 24 30 25 37 25 37 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 64.5197 -119.259 37.3296 -143.8759 -161.7659 17.7252 82.3245 -99.9643 2.9288 -176.394 59.1894 178.2876 -62.5319 169.7348 -9.3391 56.3509 -65.5773 175.5328 179.4328 0.7238 -0.1067 -179.8654 177.741 -1.7461 0.6009 -179.6405 -2.8406 -178.903 177.7857 1.7233 69.8239 -105.4601 -110.8293 73.8866 -1.2232 179.6003 179.4101 0.2336 -177.0584 3.4348 -0.969 179.5243 2.074 -177.2189 177.6061 -1.6869 -1.91 177.1267 -177.3967 1.6401 0.008 -179.5888 179.1727 -0.4241 -0.3178 -179.8533 179.1774 -0.3581 0.7868 -179.681 -179.6179 -0.0858 179.5366 2.9188 -1.7292 -178.347 -177.1702 2.2706 -0.6578 178.7831 178.7874 -0.873 1.1002 -178.5601 -178.4448 2.2007 -0.7879 179.8576 -0.5767 179.6094 179.08 -0.734 -0.0402 -179.7534 179.298 -0.4152 -0.2328 -179.9789 179.5778 -0.1682 0.5503 -179.7049 -179.7384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0572132843 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 0 0 0 0 0 0 0 0 0 386.2524999999997 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0.2645225 0.1295880 0.1191255 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= 785 782 785 785 785 MxSgAt= 47 MxSgA2= 47. 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= 762 RedAO= T EigKep= 1.06D-06 NBF= 762 NBsUse= 758 1.00D-06 EigRej= 8.35D-07 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 787 787 787 787 MxSgAt= 47 MxSgA2= 47. 1 7.18353685e-01 2.13194736e+00 -5.22456703e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003273600 -0.013551922 -0.003731697 0.009007446 0.003205472 0.009470388 -0.009784777 -0.008893246 0.000823463 -0.007930973 0.000820186 0.006663698 0.014787452 0.003032826 -0.007483103 -0.010927510 0.002369634 0.003633068 0.007041529 0.007584992 0.006790560 -0.004134722 0.007472899 0.000457297 0.000253234 0.000374628 -0.001391193 -0.008202628 0.001624581 -0.000299513 -0.000447309 -0.000584510 -0.001584182 -0.001809290 0.003614848 -0.003191581 -0.000573620 -0.004455479 0.002438135 -0.004333305 0.001981062 -0.001402388 -0.003977509 -0.002092154 0.002810612 0.008102880 -0.000953373 -0.000699098 -0.005670304 0.008789054 0.007372596 0.007042608 -0.002616958 -0.007798187 0.001197356 -0.004567161 -0.002206034 -0.004741927 -0.004184700 -0.002793161 0.002613726 -0.005109630 -0.005484066 -0.002800130 0.006152845 -0.000538096 0.001811407 -0.002721492 0.003653872 0.000612750 0.001427295 -0.005710380 0.002150607 -0.004749472 0.000241006 0.001556562 -0.001152248 -0.004099858 -0.003785877 0.007252554 0.007852057 0.004911971 -0.009197853 -0.006627332 0.004111512 0.011385769 0.002043783 0.004007709 -0.004942569 -0.002147614 0.000538868 0.000946353 -0.000557130 0.001536074 -0.000317846 0.000404616 -0.001393483 0.000512813 -0.000383773 -0.001165287 -0.000677023 0.000676383 0.000151865 -0.000257657 0.000934600 -0.000168819 0.001175091 0.000206338 -0.000815246 0.000579718 0.001160430 -0.000388211 0.000722707 -0.000592759 0.000589900 -0.001348603 0.000019553 0.000449933 -0.000563405 -0.001285650 -0.000444299 0.001049081 0.000737761 0.000825012 0.001720055 0.001814107 -0.001811272 -0.000801415 0.000567891 -0.000082983 0.002490047 -0.000418145 -0.000756381 -0.000588098 -0.002070183 0.001158515 -0.001625512 0.000561366 -0.001586652 -0.000332182 0.001161545 0.014787452 0.004351299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1389.36330221167 -1389.36330307076 -0.000000859090 -1389.36330307427 -0.000000003507 -1389.36330308075 -0.000000006482 -1389.36330308103 -0.000000000279 -1389.36330308133 -0.000000000305 -1389.36330308148 -0.000000000142 -1389.36330308118 0.000000000294 -1389.36330308 8 1.383756323442e+03 -9.172818010161e+03 3.434946825428e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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) PT135891.500S 2022-04-26T01:11:35.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.032432 -0.042593 -0.030165 -0.034360 -0.341689 -0.021233 -0.147411 -0.291575 -0.093234 -0.455507 0.879613 -0.019742 0.088266 -0.316590 -0.208464 -0.108586 -0.400462 -0.364949 -0.000408 -0.318773 -1.011153 2.021282 -0.069046 -0.024081 -0.179459 -0.314803 0.035739 -0.203046 -0.274426 -0.853924 0.162073 0.163589 0.166436 0.170433 0.193345 0.220905 0.177586 0.173775 0.182175 0.178596 0.177146 0.188804 0.182466 0.183765 0.182134 0.180634 0.184485 -0.00000 -19.19504 -19.18354 -19.17895 -19.17413 -19.11565 -14.33087 -14.33027 -14.32941 -10.31265 -10.30046 -10.29730 -10.26745 -10.25765 -10.25383 -10.24695 -10.23298 -10.23091 -10.22017 -10.21761 -10.20446 -10.19969 -10.19821 -10.19666 -10.19573 -10.19165 -10.19093 -10.18327 -10.18292 -10.18235 -10.17877 -1.11993 -1.11390 -1.10877 -1.09201 -1.02348 -1.00279 -0.93247 -0.91128 -0.88487 -0.87475 -0.82310 -0.81334 -0.79447 -0.77699 -0.75830 -0.75316 -0.74098 -0.70135 -0.69697 -0.67826 -0.66262 -0.64334 -0.63219 -0.61318 -0.60714 -0.58770 -0.56878 -0.56293 -0.55668 -0.54265 -0.53051 -0.51464 -0.51091 -0.50365 -0.49572 -0.49102 -0.48775 -0.48192 -0.47972 -0.47521 -0.47262 -0.46206 -0.45619 -0.45440 -0.44110 -0.43845 -0.42720 -0.42198 -0.41361 -0.40955 -0.40803 -0.40232 -0.39868 -0.39032 -0.38548 -0.37821 -0.37183 -0.36877 -0.36663 -0.36368 -0.36190 -0.35573 -0.35454 -0.34585 -0.32679 -0.31639 -0.30268 -0.29820 -0.29252 -0.28429 -0.27892 -0.27273 -0.26770 -0.25611 -0.24421 -0.06762 -0.05066 -0.04667 -0.04106 -0.02988 -0.02535 -0.01608 0.00264 0.00833 0.01097 0.01600 0.02024 0.02587 0.02868 0.03016 0.03551 0.03743 0.04315 0.04507 0.04876 0.05123 0.05370 0.05479 0.05776 0.05902 0.06048 0.06583 0.07125 0.07596 0.07772 0.07958 0.08237 0.08564 0.08791 0.09416 0.09607 0.09723 0.10457 0.10677 0.10985 0.11074 0.11390 0.11511 0.11750 0.12134 0.12309 0.12655 0.12780 0.13011 0.13330 0.13698 0.13827 0.14057 0.14260 0.14696 0.14897 0.15025 0.15640 0.15861 0.16084 0.16309 0.16398 0.16571 0.16997 0.17581 0.17759 0.17788 0.18169 0.18353 0.18626 0.18949 0.19077 0.19255 0.19573 0.19695 0.19903 0.20161 0.20314 0.20557 0.20841 0.20976 0.21172 0.21455 0.21635 0.21827 0.21935 0.22253 0.22555 0.22763 0.22864 0.22942 0.23457 0.23668 0.23716 0.24112 0.24154 0.24310 0.24806 0.24859 0.25224 0.25321 0.25589 0.25826 0.25871 0.25905 0.26147 0.26486 0.26938 0.27246 0.27279 0.27665 0.27842 0.28053 0.28432 0.28615 0.29031 0.29229 0.29346 0.29598 0.29929 0.30115 0.30414 0.30611 0.30850 0.31261 0.31550 0.31930 0.32041 0.32231 0.32362 0.32805 0.33445 0.33594 0.33795 0.33960 0.34304 0.34575 0.34816 0.35580 0.35631 0.36189 0.36577 0.36653 0.36987 0.37495 0.37551 0.38038 0.38494 0.38998 0.39209 0.39599 0.40150 0.40556 0.40873 0.41225 0.41804 0.42746 0.42823 0.43358 0.43755 0.43878 0.45200 0.45471 0.46089 0.46328 0.47075 0.47494 0.48471 0.49236 0.49650 0.49788 0.50499 0.51520 0.51797 0.52159 0.53031 0.53357 0.54135 0.54350 0.54895 0.55325 0.55829 0.56301 0.56798 0.56925 0.57269 0.57933 0.58428 0.58568 0.59086 0.59245 0.59561 0.60305 0.61116 0.61336 0.61801 0.62593 0.63507 0.63861 0.64553 0.65044 0.65684 0.66004 0.66451 0.66680 0.66887 0.67552 0.67926 0.68455 0.68718 0.69376 0.69969 0.70152 0.70534 0.70635 0.71430 0.71711 0.71972 0.72236 0.72445 0.72809 0.73321 0.73657 0.74174 0.74659 0.75263 0.75457 0.75694 0.76457 0.77179 0.77581 0.77930 0.78215 0.78925 0.79027 0.79331 0.80019 0.80877 0.81130 0.81654 0.82460 0.82858 0.83055 0.83230 0.83467 0.84246 0.84441 0.85367 0.85898 0.86400 0.86690 0.87386 0.87977 0.88506 0.89217 0.89841 0.90860 0.91571 0.92399 0.93061 0.93649 0.94073 0.94491 0.94931 0.95630 0.96201 0.96987 0.97704 0.97995 0.99141 1.00000 1.00222 1.01010 1.01373 1.02004 1.02108 1.03001 1.03171 1.03669 1.04226 1.04733 1.05174 1.05964 1.06654 1.07717 1.07852 1.08757 1.08802 1.09135 1.10160 1.10718 1.10746 1.11117 1.11663 1.12263 1.13262 1.13705 1.14987 1.15836 1.16220 1.16598 1.16917 1.18272 1.18815 1.19883 1.21001 1.21819 1.22102 1.22955 1.24094 1.25790 1.26219 1.27443 1.28670 1.29416 1.30784 1.31743 1.32975 1.34582 1.34806 1.35078 1.35965 1.37826 1.38033 1.39499 1.40259 1.40783 1.41815 1.43196 1.43599 1.44041 1.44806 1.45389 1.45626 1.46702 1.47618 1.47854 1.48520 1.49218 1.49440 1.50653 1.51209 1.51952 1.52800 1.53542 1.54521 1.54605 1.55057 1.55769 1.56313 1.57152 1.57987 1.58206 1.58356 1.59112 1.59350 1.60615 1.60912 1.61709 1.63391 1.63486 1.63768 1.64630 1.65077 1.66374 1.66552 1.67344 1.67945 1.68104 1.69463 1.69990 1.70912 1.72168 1.72638 1.73246 1.73730 1.74241 1.74969 1.75191 1.75777 1.76160 1.77208 1.77547 1.77803 1.78835 1.79742 1.81346 1.81585 1.82535 1.82901 1.84391 1.84688 1.85532 1.86067 1.86713 1.87617 1.87717 1.89300 1.89688 1.90312 1.90958 1.91310 1.92552 1.92682 1.93717 1.94790 1.95420 1.96183 1.96740 1.97098 1.97668 1.98129 1.98943 1.99708 2.00792 2.01681 2.02516 2.03659 2.04155 2.04990 2.05494 2.05796 2.06062 2.07040 2.07369 2.08428 2.10491 2.10926 2.12314 2.12747 2.15029 2.15786 2.15888 2.17744 2.18927 2.19805 2.21321 2.22676 2.23284 2.23900 2.24052 2.25128 2.25553 2.29340 2.30819 2.31674 2.33095 2.33474 2.35018 2.36021 2.39330 2.40684 2.41146 2.42178 2.43007 2.43270 2.43964 2.45307 2.46427 2.48598 2.49506 2.50835 2.52798 2.52938 2.53170 2.55788 2.56254 2.57828 2.57999 2.58925 2.60132 2.61111 2.61733 2.63889 2.66184 2.66979 2.67903 2.68019 2.69670 2.70464 2.70873 2.71687 2.71905 2.72464 2.73013 2.73678 2.74450 2.74904 2.76214 2.76327 2.77275 2.77961 2.78497 2.78962 2.79443 2.80226 2.81459 2.81852 2.82418 2.82747 2.83265 2.84022 2.84812 2.85089 2.85413 2.85633 2.86291 2.87426 2.87818 2.89090 2.89863 2.90624 2.91514 2.92463 2.93685 2.94887 2.96382 2.97581 2.98654 2.99135 2.99281 3.00816 3.01430 3.03124 3.03733 3.04896 3.06771 3.07399 3.08973 3.09723 3.10597 3.11159 3.11966 3.12360 3.13069 3.14168 3.14651 3.15849 3.16918 3.19486 3.20088 3.20653 3.23463 3.24221 3.25221 3.26833 3.29130 3.30284 3.32072 3.34070 3.34608 3.36440 3.37675 3.38158 3.38691 3.40785 3.41577 3.43992 3.45810 3.50509 3.53514 3.55295 3.55445 3.57576 3.59318 3.60312 3.60984 3.61952 3.64661 3.67194 3.71398 3.74591 3.75808 3.80045 3.80533 3.82737 3.85199 3.85809 3.89289 3.90569 3.97137 3.99926 4.00548 4.02275 4.02973 4.03445 4.04667 4.07023 4.08126 4.08542 4.10703 4.12813 4.14596 4.15618 4.17906 4.19938 4.20352 4.21703 4.28250 4.36054 4.39063 4.45319 4.58250 4.66907 4.82378 4.84217 4.92461 5.07383 5.08149 5.14167 5.15820 5.21800 5.25556 5.26074 5.40881 5.43092 5.43699 5.48196 5.64694 5.79755 5.85578 5.91124 5.95724 23.57060 23.62311 23.74500 23.78848 23.86661 23.92038 23.93235 23.93974 23.94282 23.95558 23.95736 23.96200 23.98955 24.03363 24.04791 24.08073 24.09131 24.11531 24.17205 24.17872 24.21767 24.47174 35.63453 35.68521 35.89159 49.92704 49.94719 49.96834 49.99366 50.05330 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.020547 -0.060024 -0.039961 -0.036995 -0.339181 -0.020080 -0.127579 -0.285448 -0.081294 -0.506000 1.013327 -0.003230 -0.063685 -0.305629 -0.140436 -0.058679 -0.480582 -0.302523 0.046518 -0.283917 -1.006529 2.009597 -0.063672 -0.027982 -0.185227 -0.314652 -0.115683 -0.189377 -0.285361 -0.856759 0.167228 0.167713 0.168829 0.172692 0.193473 0.222040 0.180561 0.175868 0.184800 0.180739 0.187592 0.190421 0.185659 0.185198 0.184761 0.195861 0.188154 -0.00000 7.99559510e-01 2.00426682e+00 -1.02205598e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0323 5.0943 -2.5978 6.0689 -144.8322 -163.9436 -168.4247 23.9375 -14.3876 -7.2450 14.2346 -4.8767 -9.3578 23.9375 -14.3876 -7.2450 14.0043 51.3755 -25.0771 -8.0233 108.7310 -36.8905 -19.5844 6.0992 21.5961 11.7627 -7401.7012 -2788.6111 -2169.9763 249.5975 -80.2364 313.1925 -67.5010 -131.4258 -31.7839 -1900.0707 -1580.0285 -866.7876 -40.5994 -54.9179 81.7023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-GALAPAGAR APULGAR Optimization azoxystrobin_E CONF70 water EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 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Optimization azoxystrobin_E CONF70 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/water/CONF70/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 14 15 16 18 19 19 21 21 22 22 23 23 24 24 25 25 26 27 28 28 28 29 29 29 10 16 20 21 17 28 18 29 17 16 27 20 27 30 10 11 12 13 17 18 14 31 15 32 15 33 34 19 35 20 36 22 23 24 30 25 37 26 38 26 39 40 41 42 43 44 45 46 47 1.404 1.3639 1.3701 1.396 1.3479 1.4463 1.3331 1.4489 1.2255 1.3301 1.335 1.3331 1.332 1.1571 1.4005 1.4882 1.3981 1.386 1.4695 1.3522 1.3947 1.0839 1.3948 1.0831 1.3943 1.0837 1.0837 1.3891 1.0859 1.3861 1.0796 1.4033 1.3836 1.402 1.425 1.3951 1.0825 1.39 1.0824 1.3956 1.0833 1.0829 1.0836 1.091 1.0876 1.0907 1.0919 1.0915 1.0877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 10 20 17 18 16 20 10 10 11 1 1 9 9 9 17 9 9 14 10 10 15 12 12 15 13 13 14 1 1 6 3 3 5 4 4 11 16 16 20 2 2 7 2 2 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 6 6 7 3 3 3 42 42 43 4 4 4 45 45 46 1 2 3 4 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 16 21 28 29 27 27 11 12 12 9 13 13 17 18 18 14 31 31 15 32 32 15 33 33 14 34 34 6 19 19 5 11 11 11 35 35 20 36 36 7 19 19 22 23 23 24 30 30 25 37 37 26 38 38 26 39 39 25 40 40 7 41 41 42 43 44 43 44 44 45 46 47 46 47 47 117.9255 117.9342 116.383 115.7815 115.3088 115.531 120.7129 117.5229 121.7611 119.1024 118.3848 122.3994 121.1514 122.0894 116.6017 120.9862 118.7821 120.2266 119.0136 119.3606 121.6239 120.076 119.7718 120.151 119.9804 119.6565 120.3615 119.1804 117.0615 123.7463 122.053 112.2157 125.7274 122.0704 116.9298 120.9932 114.8185 121.1695 123.9186 113.6435 122.8422 123.5122 118.768 120.0889 121.1026 119.3724 119.7809 120.8458 119.0353 119.2694 121.692 119.6264 119.3316 121.0418 120.6224 119.3614 120.0155 120.2319 119.6355 120.1322 127.0481 116.4575 116.494 110.1475 105.2987 110.4066 110.4563 110.0316 110.4122 110.1679 109.7265 105.9014 110.5439 110.2253 110.1754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 8 8 30 30 22 22 1 1 -1 -2 180.448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7683 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 16 16 10 10 21 21 20 20 28 28 17 17 17 29 29 18 18 18 27 27 16 16 27 27 20 20 11 11 12 12 10 10 12 12 10 10 11 11 1 1 9 9 9 9 18 18 9 9 17 17 9 9 31 31 10 10 32 32 12 12 33 33 1 1 6 6 16 16 36 36 2 2 23 23 2 2 22 22 21 21 30 30 21 21 37 37 22 22 38 38 23 23 39 39 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 10 10 16 16 20 20 21 21 17 17 28 28 28 18 18 29 29 29 16 16 27 27 20 20 27 27 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 9 13 6 19 7 19 22 23 5 11 42 43 44 11 35 45 46 47 1 19 7 41 2 19 6 41 1 13 1 13 17 18 17 18 14 31 14 31 15 32 15 32 3 5 3 5 4 35 4 35 15 33 15 33 14 34 14 34 13 34 13 34 20 36 20 36 2 7 2 7 24 30 24 30 25 37 25 37 26 38 26 38 26 39 26 39 25 40 25 40 24 40 24 40 64.5197 -119.259 37.3296 -143.8759 -161.7659 17.7252 82.3245 -99.9643 2.9288 -176.394 59.1894 178.2876 -62.5319 169.7348 -9.3391 56.3509 -65.5773 175.5328 179.4328 0.7238 -0.1067 -179.8654 177.741 -1.7461 0.6009 -179.6405 -2.8406 -178.903 177.7857 1.7233 69.8239 -105.4601 -110.8293 73.8866 -1.2232 179.6003 179.4101 0.2336 -177.0584 3.4348 -0.969 179.5243 2.074 -177.2189 177.6061 -1.6869 -1.91 177.1267 -177.3967 1.6401 0.008 -179.5888 179.1727 -0.4241 -0.3178 -179.8533 179.1774 -0.3581 0.7868 -179.681 -179.6179 -0.0858 179.5366 2.9188 -1.7292 -178.347 -177.1702 2.2706 -0.6578 178.7831 178.7874 -0.873 1.1002 -178.5601 -178.4448 2.2007 -0.7879 179.8576 -0.5767 179.6094 179.08 -0.734 -0.0402 -179.7534 179.298 -0.4152 -0.2328 -179.9789 179.5778 -0.1682 0.5503 -179.7049 -179.7384 0.0064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00105 0.00301 0.00405 0.00445 0.00871 0.01011 0.01185 0.01406 0.01555 0.01647 0.01743 0.01751 0.01758 0.01803 0.01838 0.01888 0.02114 0.02154 0.02233 0.02386 0.02440 0.02473 0.02494 0.02558 0.02586 0.02652 0.02808 0.02825 0.02909 0.02912 0.02931 0.03682 0.04255 0.04300 0.05952 0.06113 0.07248 0.07732 0.08177 0.08246 0.08281 0.08296 0.08881 0.10048 0.10589 0.10677 0.10733 0.11132 0.11206 0.12038 0.12130 0.12149 0.12207 0.12240 0.12504 0.13563 0.13711 0.15800 0.16899 0.17535 0.17793 0.17810 0.18384 0.18387 0.18513 0.18600 0.18832 0.18880 0.19068 0.19278 0.19298 0.19449 0.20048 0.20285 0.21313 0.21942 0.22351 0.22770 0.23288 0.23342 0.23974 0.24242 0.26678 0.27899 0.29095 0.29818 0.32378 0.32829 0.33248 0.33515 0.33696 0.33864 0.34107 0.34513 0.34553 0.34999 0.35513 0.35640 0.35702 0.35816 0.35860 0.35909 0.35931 0.35948 0.36036 0.36148 0.36172 0.36326 0.36492 0.36980 0.37812 0.39983 0.40507 0.40613 0.41770 0.42309 0.42749 0.44924 0.45410 0.45722 0.45949 0.46455 0.46512 0.48274 0.49287 0.50395 0.50852 0.51845 0.52780 0.53668 0.58958 0.59242 0.75672 0.94379 1.18554 Angle between quadratic step and forces= 76.51 degrees. 1 2 3 0.00148910 0.00000108 0.00000000 0.00000081 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.65314 2.57732 2.58902 2.63797 2.54723 2.73315 2.51921 2.73797 2.31591 2.51359 2.52276 2.51914 2.51703 2.18668 2.64662 2.81227 2.64198 2.61911 2.77687 2.55526 2.63555 2.04824 2.63580 2.04676 2.63493 2.04792 2.04784 2.62505 2.05198 2.61931 2.04018 2.65193 2.61460 2.64947 2.69288 2.63645 2.04568 2.62667 2.04547 2.63721 2.04720 2.04639 2.04775 2.06161 2.05531 2.06117 2.06334 2.06269 2.05548 2.05819 2.05834 2.03127 2.02077 2.01252 2.01640 2.10684 2.05116 2.12513 2.07873 2.06620 2.13627 2.11449 2.13086 2.03508 2.11161 2.07314 2.09835 2.07718 2.08324 2.12274 2.09572 2.09041 2.09703 2.09405 2.08840 2.10070 2.08009 2.04311 2.15978 2.13023 1.95853 2.19436 2.13053 2.04081 2.11173 2.00396 2.11481 2.16279 1.98345 2.14400 2.15569 2.07289 2.09595 2.11364 2.08344 2.09057 2.10916 2.07756 2.08164 2.12393 2.08787 2.08273 2.11258 2.10526 2.08325 2.09467 2.09844 2.08803 2.09670 2.21741 2.03257 2.03320 1.92244 1.83781 1.92696 1.92783 1.92041 1.92706 1.92279 1.91509 1.84833 1.92936 1.92379 1.92292 3.14941 3.15500 1.12608 -2.08146 0.65152 -2.51111 -2.82335 0.30936 1.43683 -1.74471 0.05112 -3.07866 1.03305 3.11171 -1.09139 2.96243 -0.16300 0.98351 -1.14454 3.06363 3.13169 0.01263 -0.00186 -3.13924 3.10217 -0.03048 0.01049 -3.13532 -0.04958 -3.12245 3.10295 0.03008 1.21866 -1.84063 -1.93434 1.28956 -0.02135 3.13462 3.13130 0.00408 -3.09025 0.05995 -0.01691 3.13329 0.03620 -3.09305 3.09981 -0.02944 -0.03334 3.09144 -3.09616 0.02862 0.00014 -3.13442 3.12715 -0.00740 -0.00555 -3.13903 3.12724 -0.00625 0.01373 -3.13603 -3.13492 -0.00150 3.13350 0.05094 -0.03018 -3.11274 -3.09220 0.03963 -0.01148 3.12035 3.12043 -0.01524 0.01920 -3.11646 -3.11445 0.03841 -0.01375 3.13911 -0.01007 3.13477 3.12553 -0.01281 -0.00070 -3.13729 3.12934 -0.00725 -0.00406 -3.14122 3.13422 -0.00294 0.00960 -3.13644 -3.13703 0.00011 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 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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-2.51099 -2.82432 0.30835 1.43757 -1.74398 0.05096 -3.07884 1.03302 3.11169 -1.09142 2.96248 -0.16302 0.98106 -1.14694 3.06122 3.13171 0.01256 -0.00177 -3.13919 3.10207 -0.03053 0.01046 -3.13531 -0.04950 -3.12234 3.10291 0.03007 1.21879 -1.84037 -1.93408 1.28994 -0.02134 3.13463 3.13119 0.00397 -3.09021 0.05999 -0.01692 3.13329 0.03739 -3.09189 3.10089 -0.02839 -0.03364 3.09122 -3.09634 0.02853 0.00014 -3.13442 3.12715 -0.00741 -0.00553 -3.13904 3.12725 -0.00626 0.01372 -3.13602 -3.13493 -0.00149 3.13342 0.05092 -0.03018 -3.11268 -3.09209 0.03970 -0.01143 3.12036 3.12038 -0.01538 0.01917 -3.11659 -3.11441 0.03843 -0.01373 3.13911 -0.01004 3.13479 3.12565 -0.01270 -0.00069 -3.13730 3.12937 -0.00724 -0.00406 -3.14122 3.13424 -0.00293 0.00958 -3.13647 -3.13703 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.007492 0.001489 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.040603e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 792 A 762 A 762 1216 792 105 105 2964.7953827069 47 47 47 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 -0.0586239094 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.762155 0.000000 3.077736 5.836307 0.000000 4.182780 5.524359 4.686862 0.000000 4.142675 4.806173 2.252159 4.131546 0.000000 2.323434 4.080748 4.842829 3.313435 5.003192 0.000000 4.073386 2.262527 5.961164 4.224293 5.280550 2.387237 0.000000 5.882213 3.502289 5.574270 4.269384 3.562412 5.246901 4.056052 0.000000 2.417721 6.104629 2.749445 2.853897 3.724863 3.316604 5.176862 5.810311 0.000000 1.403981 5.885961 3.122062 3.745022 4.423060 2.779352 4.903504 6.394539 1.400531 0.000000 2.844629 5.247711 2.339666 2.349430 2.400909 3.457652 4.664009 4.439146 1.488191 2.511019 0.000000 3.678534 7.434572 3.676594 3.295332 4.710468 4.391330 6.353355 6.806713 1.398076 2.392853 2.521844 0.000000 2.396288 7.034624 4.193957 4.762968 5.751229 3.577579 5.887431 7.747056 2.441837 1.385975 3.798572 2.790320 0.000000 4.166863 8.384394 4.627698 4.407721 5.980430 4.937763 7.146403 8.094941 2.430519 2.763799 3.803031 1.394672 2.415236 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0.2645225 0.1295880 0.1191255 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= 762 RedAO= T EigKep= 1.06D-06 NBF= 762 NBsUse= 758 1.00D-06 EigRej= 8.35D-07 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 787 787 787 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.36330308130 -1389.36330308119 0.000000000111 -1389.36330308 2 1.383756323313e+03 -9.172818010517e+03 3.434946825913e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14553 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 770000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.86D-14 1.00D-09 XBig12= 3.30D+02 6.59D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.86D-14 1.00D-09 XBig12= 6.59D+01 1.15D+00. 141 vectors produced by pass 2 Test12= 6.86D-14 1.00D-09 XBig12= 8.02D-01 5.46D-02. 141 vectors produced by pass 3 Test12= 6.86D-14 1.00D-09 XBig12= 4.91D-03 6.32D-03. 141 vectors produced by pass 4 Test12= 6.86D-14 1.00D-09 XBig12= 1.35D-05 3.65D-04. 133 vectors produced by pass 5 Test12= 6.86D-14 1.00D-09 XBig12= 2.58D-08 1.29D-05. 59 vectors produced by pass 6 Test12= 6.86D-14 1.00D-09 XBig12= 4.55D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 6.86D-14 1.00D-09 XBig12= 7.87D-14 2.94D-08. 1 vectors produced by pass 8 Test12= 6.86D-14 1.00D-09 XBig12= 1.31D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 901 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 427.22 Bohr**3. 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4.21703 4.28250 4.36054 4.39063 4.45319 4.58250 4.66907 4.82378 4.84217 4.92461 5.07383 5.08149 5.14167 5.15820 5.21800 5.25556 5.26074 5.40881 5.43092 5.43699 5.48196 5.64694 5.79755 5.85578 5.91124 5.95724 23.57060 23.62311 23.74500 23.78848 23.86661 23.92038 23.93235 23.93974 23.94282 23.95558 23.95736 23.96200 23.98955 24.03363 24.04791 24.08073 24.09131 24.11531 24.17205 24.17872 24.21767 24.47174 35.63453 35.68521 35.89159 49.92704 49.94719 49.96834 49.99366 50.05330 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.020547 -0.060024 -0.039961 -0.036995 -0.339181 -0.020080 -0.127578 -0.285448 -0.081294 -0.506000 1.013327 -0.003230 -0.063685 -0.305629 -0.140436 -0.058679 -0.480582 -0.302523 0.046518 -0.283918 -1.006529 2.009597 -0.063672 -0.027982 -0.185227 -0.314652 -0.115683 -0.189377 -0.285361 -0.856759 0.167228 0.167713 0.168829 0.172692 0.193473 0.222040 0.180561 0.175868 0.184800 0.180739 0.187593 0.190421 0.185659 0.185198 0.184761 0.195861 0.188154 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.020547 -0.060024 -0.039961 -0.036995 -0.339181 -0.020080 -0.127578 -0.285448 -0.081294 -0.506000 1.013327 0.163998 0.104028 -0.136800 0.032256 -0.058679 -0.480582 -0.109049 0.268559 -0.283918 -1.006529 2.009597 0.116889 0.147887 -0.000427 -0.133913 0.071910 0.371902 0.283414 -0.856759 0.00000 7.99559513e-01 2.00426676e+00 -1.02205590e+00 4.56470725e+02 3.72670968e+01 4.25194764e+02 -1.68541899e+00 -3.83755240e+01 3.99986885e+02 -11.8391 -7.5740 -3.7616 -0.0007 0.0004 0.0010 18.2339 23.0945 33.3829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0797 22.7844 33.3126 44.5456 48.9237 60.9521 67.9223 71.1905 76.8493 84.2070 96.5876 115.1291 130.2020 142.2757 150.0155 162.3335 167.1756 187.1309 202.5835 213.6339 238.8957 272.0355 281.9879 300.7075 312.1063 329.5778 364.1834 377.6855 392.6484 401.2634 407.9150 432.0144 462.0311 474.6989 482.7567 503.8415 526.3501 568.1833 573.3127 598.8121 600.8256 609.8729 623.0054 628.7724 651.8284 706.0275 716.1912 740.4509 760.1764 767.7730 771.7503 778.9697 782.6777 788.0471 792.9463 818.2608 848.5518 866.1466 892.1658 897.4222 900.1473 918.1223 971.6580 972.7848 982.5788 993.3112 994.0415 1003.9787 1005.7253 1008.3851 1018.8345 1046.4498 1052.5335 1071.8057 1112.6207 1122.0056 1129.0174 1154.1429 1167.9924 1171.4584 1174.4258 1179.9460 1195.5834 1206.7685 1207.5800 1243.4526 1254.7858 1269.6895 1269.8984 1287.9554 1293.6923 1299.3613 1304.5083 1316.7988 1326.1121 1351.7898 1370.2267 1409.8212 1467.5124 1470.3132 1470.8895 1471.7622 1473.0497 1476.7896 1477.8834 1479.3718 1486.4496 1509.7513 1514.7808 1594.6828 1598.9224 1608.2398 1610.1875 1614.7741 1639.3544 1646.7458 1689.2763 2297.2845 3044.0643 3051.9447 3125.0145 3131.1772 3162.5858 3163.5582 3173.7735 3175.2958 3184.6780 3188.8843 3193.9269 3198.7770 3200.3255 3202.4047 3211.0063 3214.5664 3233.9526 5.1052 5.2168 6.9253 6.0118 5.4432 5.2634 4.7780 5.0270 5.6617 4.2064 1.3904 3.4545 5.5719 7.7903 2.7143 2.8990 4.3578 1.4687 5.8075 6.0758 9.6789 4.6922 5.3121 4.1512 5.5646 4.6336 5.7334 6.1897 7.2629 4.4356 5.9397 5.4172 3.7726 3.2484 4.4059 8.6284 4.5183 5.1695 5.3644 7.5580 5.6306 6.3781 6.6829 6.7180 5.8683 7.4998 4.0061 5.4835 2.9450 2.0891 2.3981 6.7915 2.1818 2.6329 3.4550 3.1815 4.3028 2.1835 1.8006 1.8311 3.6667 6.1246 1.4044 1.5399 1.3975 1.5223 6.8345 3.9676 1.3417 9.1625 1.3377 2.9177 2.1520 3.4799 3.2492 2.0066 1.8643 1.9448 1.2785 1.2636 1.1069 1.1304 1.6714 1.4990 2.5582 2.6796 3.4475 6.6354 2.8331 2.7867 2.3383 2.7859 2.6229 7.3781 8.0077 1.6572 8.3582 1.5439 1.2321 1.2241 1.0554 1.8776 1.0892 2.1969 1.0558 1.0908 2.0779 2.7429 2.7940 8.2304 6.2397 6.2780 6.6116 6.2277 6.6293 6.9871 7.8862 12.6713 1.0302 1.0298 1.1090 1.1087 1.1059 1.1067 1.0927 1.0872 1.0907 1.0885 1.0947 1.0928 1.0919 1.0975 1.0948 1.0977 1.0948 0.0010 0.0016 0.0045 0.0070 0.0077 0.0115 0.0130 0.0150 0.0197 0.0176 0.0076 0.0270 0.0557 0.0929 0.0360 0.0450 0.0718 0.0303 0.1404 0.1634 0.3255 0.2046 0.2489 0.2212 0.3194 0.2965 0.4480 0.5202 0.6597 0.4208 0.5823 0.5957 0.4745 0.4313 0.6050 1.2905 0.7375 0.9833 1.0388 1.5967 1.1976 1.3977 1.5283 1.5649 1.4690 2.2026 1.2107 1.7713 1.0027 0.7256 0.8415 2.4281 0.7875 0.9633 1.2799 1.2551 1.8254 0.9651 0.8444 0.8689 1.7505 3.0418 0.7812 0.8586 0.7950 0.8850 3.9789 2.3563 0.7996 5.4893 0.8181 1.8824 1.4046 2.3553 2.3699 1.4883 1.4001 1.5263 1.0276 1.0217 0.8995 0.9272 1.4076 1.2861 2.1980 2.4410 3.1981 6.3025 2.6918 2.7236 2.3057 2.7713 2.6298 7.5376 8.2970 1.7842 9.2459 1.8080 1.5633 1.5591 1.3453 2.3962 1.3925 2.8229 1.3587 1.4065 2.7051 3.6835 3.7773 12.3315 9.3988 9.5669 10.0997 9.5675 10.4970 11.1634 13.2593 39.4004 5.6246 5.6513 6.3807 6.4042 6.5168 6.5258 6.4849 6.4587 6.5178 6.5213 6.5794 6.5883 6.5892 6.6311 6.6505 6.6829 6.7462 0.4581 1.9545 0.8612 0.4369 8.7182 3.1441 0.6921 1.3765 4.6528 1.8117 2.0353 2.3304 3.6229 12.0342 5.4975 3.4696 5.4669 0.4120 3.0931 2.1628 1.9987 6.4081 3.5173 20.3420 5.3520 37.8608 1.5489 6.4684 14.8706 1.1658 10.7889 25.0875 28.5953 5.7146 20.6209 1.8486 3.1958 13.6267 13.9224 2.5387 2.4127 1.9244 6.7942 9.0456 1.6608 2.9185 31.0270 10.3670 22.5701 35.7947 22.0201 39.9792 24.3525 119.8909 3.0309 35.3793 7.8744 77.1494 9.6615 13.0634 39.2372 6.0339 2.9026 17.8104 0.6967 18.6433 67.1589 266.2170 8.6117 57.2550 2.2301 28.6163 13.2933 235.0321 882.0706 49.2438 498.8463 578.5017 1.4441 0.4130 1.7275 1.7719 32.3229 173.7880 66.2315 392.9725 170.0980 19.3192 467.8080 18.6654 81.7561 139.0162 155.5869 2.7953 3.0418 51.5006 337.6787 31.0928 77.2038 33.8458 26.5832 360.3142 19.2914 54.6920 10.9001 29.5804 121.5868 103.5168 96.4837 358.7458 485.3240 235.6264 155.6451 748.2876 43.2293 10.2918 617.4042 210.0781 63.4290 36.9331 26.3779 26.4012 14.7556 17.8920 4.4562 0.2922 9.3313 1.5534 17.7739 17.2041 5.6064 6.4548 0.8715 1.8530 6.0625 -0.03 -0.03 -0.04 0.01 0.06 -0.04 0.17 -0.11 -0.13 -0.06 -0.00 0.03 0.03 -0.08 0.03 0.00 -0.02 0.03 0.02 0.02 0.03 -0.01 -0.07 -0.04 0.02 0.00 -0.00 -0.01 -0.01 -0.00 0.02 -0.03 -0.01 0.03 0.03 0.02 -0.03 0.01 0.02 0.02 0.05 0.05 -0.01 0.04 0.05 -0.02 -0.01 -0.02 0.07 -0.07 -0.03 -0.02 -0.03 0.01 -0.02 0.01 -0.04 0.00 0.03 -0.01 -0.03 0.07 0.00 -0.05 0.03 0.01 -0.04 0.12 0.03 -0.09 0.04 0.05 -0.08 0.13 0.07 -0.11 0.09 0.08 0.02 -0.00 0.06 0.24 -0.17 -0.18 -0.09 -0.01 0.04 -0.03 -0.02 -0.02 0.06 0.04 0.03 -0.05 0.00 0.02 0.03 0.08 0.07 -0.02 0.06 0.07 -0.02 -0.05 0.01 -0.03 0.02 -0.09 -0.03 0.15 0.02 -0.11 0.01 0.06 -0.10 0.17 0.09 -0.14 0.10 0.11 0.04 -0.01 0.09 0.24 -0.27 -0.10 0.31 -0.20 -0.26 0.21 -0.10 -0.20 -0.09 -0.02 0.04 -0.11 -0.05 0.04 -0.12 0.01 0.05 0.02 0.00 0.01 0.01 -0.00 0.04 0.04 -0.07 0.06 -0.10 -0.07 -0.06 -0.07 -0.09 0.15 0.01 0.01 0.05 0.00 0.01 0.09 0.07 0.15 0.03 -0.02 -0.01 -0.02 0.01 0.02 -0.01 -0.04 -0.06 0.02 -0.03 0.00 -0.04 0.04 0.06 -0.04 -0.01 0.05 -0.07 0.02 0.08 -0.07 0.02 0.01 0.03 -0.03 -0.08 0.08 -0.09 -0.08 0.00 0.02 0.00 0.02 0.01 0.00 0.05 0.02 0.01 -0.03 0.04 0.08 -0.05 0.01 -0.04 -0.08 0.05 0.10 -0.12 0.01 -0.02 -0.14 0.03 0.05 -0.17 0.00 0.01 0.09 0.06 -0.09 0.12 -0.16 -0.08 -0.02 0.06 0.12 -0.00 -0.06 -0.02 -0.05 0.06 0.09 -0.04 -0.02 0.06 -0.09 0.04 0.11 -0.09 -0.11 -0.11 0.04 0.02 -0.00 -0.00 -0.01 -0.09 -0.06 0.07 0.15 -0.13 -0.00 -0.05 -0.18 0.03 0.06 -0.22 -0.00 0.02 0.12 0.09 -0.10 0.18 0.12 -0.08 0.09 0.01 -0.09 0.13 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.416,-1.4096,.9833;3.005,.2851,1.4945;-1.2698,-1.4278,-2.0909;-1.7881,2.6679,.1281;.2654,.1798,-2.4531;-.9751,.3867,2.3895;1.2652,1.1736,2.6359;2.3358,2.6748,-.9769;-2.8084,.0464,-.3534;-2.6911,-.9299,.6439;-1.5979,.6178,-1.0037;-4.0966,.4662,-.6982;-3.7948,-1.5016,1.2569;-5.2204,-.0891,-.0869;-5.0705,-1.0783,.8843;-.5304,-.5329,1.5375;-.7706,-.1885,-1.9119;-1.1508,1.8624,-.7219;.806,-.6785,1.1875;1.6634,.2424,1.7691;3.4576,-.3608,.3427;3.3593,.3059,-.8883;4.0346,-1.6151,.4321;3.8335,-.3207,-2.0495;4.5091,-2.2265,-.7288;4.404,-1.5853,-1.9638;-.0413,1.1963,2.8942;-.4823,-2.3263,-2.9059;-1.0775,3.8719,.5083;2.7876,1.61,-.9433;-4.2107,1.2257,-1.463;-3.6472,-2.2585,2.0175;-6.2101,.2463,-.3741;-5.9408,-1.5166,1.3586;-.2396,2.2446,-1.1721;1.118,-1.423,.4707;4.0971,-2.1014,1.3972;3.7516,.1915,-2.9995;4.9582,-3.2104,-.6654;4.7706,-2.0692,-2.8605;-.3829,1.9513,3.5923;.5086,-2.4589,-2.4691;-1.0274,-3.2674,-2.9044;-.394,-1.9395,-3.9219;-.8085,4.4468,-.3801;-.1849,3.6083,1.0787;-1.7656,4.4403,1.13; Gaussian 16 26-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] 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 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.416,-1.4096,.9833;3.005,.2851,1.4945;-1.2698,-1.4278,-2.0909;-1.7881,2.6679,.1281;.2654,.1798,-2.4531;-.9751,.3867,2.3895;1.2652,1.1736,2.6359;2.3358,2.6748,-.9769;-2.8084,.0464,-.3534;-2.6911,-.9299,.6439;-1.5979,.6178,-1.0037;-4.0966,.4662,-.6982;-3.7948,-1.5016,1.2569;-5.2204,-.0891,-.0869;-5.0705,-1.0783,.8843;-.5304,-.5329,1.5375;-.7706,-.1885,-1.9119;-1.1508,1.8624,-.7219;.806,-.6785,1.1875;1.6634,.2424,1.7691;3.4576,-.3608,.3427;3.3593,.3059,-.8883;4.0346,-1.6151,.4321;3.8335,-.3207,-2.0495;4.5091,-2.2265,-.7288;4.404,-1.5853,-1.9638;-.0413,1.1963,2.8942;-.4823,-2.3263,-2.9059;-1.0775,3.8719,.5083;2.7876,1.61,-.9433;-4.2107,1.2257,-1.463;-3.6472,-2.2585,2.0175;-6.2101,.2463,-.3741;-5.9408,-1.5166,1.3586;-.2396,2.2446,-1.1721;1.118,-1.423,.4707;4.0971,-2.1014,1.3972;3.7516,.1915,-2.9995;4.9582,-3.2104,-.6654;4.7706,-2.0692,-2.8605;-.3829,1.9513,3.5923;.5086,-2.4589,-2.4691;-1.0274,-3.2674,-2.9044;-.394,-1.9395,-3.9219;-.8085,4.4468,-.3801;-.1849,3.6083,1.0787;-1.7656,4.4403,1.13; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/wate #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 azoxystrobin_E CONF70 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 792 A 762 A 762 1216 792 105 105 2964.7953827069 47 47 47 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 -0.0586239094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.762155 0.000000 3.077736 5.836307 0.000000 4.182780 5.524359 4.686862 0.000000 4.142675 4.806173 2.252159 4.131546 0.000000 2.323434 4.080748 4.842829 3.313435 5.003192 0.000000 4.073386 2.262527 5.961164 4.224293 5.280550 2.387237 0.000000 5.882213 3.502289 5.574270 4.269384 3.562412 5.246901 4.056052 0.000000 2.417721 6.104629 2.749445 2.853897 3.724863 3.316604 5.176862 5.810311 0.000000 1.403981 5.885961 3.122062 3.745022 4.423060 2.779352 4.903504 6.394539 1.400531 0.000000 2.844629 5.247711 2.339666 2.349430 2.400909 3.457652 4.664009 4.439146 1.488191 2.511019 0.000000 3.678534 7.434572 3.676594 3.295332 4.710468 4.391330 6.353355 6.806713 1.398076 2.392853 2.521844 0.000000 2.396288 7.034624 4.193957 4.762968 5.751229 3.577579 5.887431 7.747056 2.441837 1.385975 3.798572 2.790320 0.000000 4.166863 8.384394 4.627698 4.407721 5.980430 4.937763 7.146403 8.094941 2.430519 2.763799 3.803031 1.394672 2.415236 0.000000 3.670870 8.212494 4.839387 5.037870 6.418190 4.602635 6.948414 8.509040 2.813230 2.396175 4.301253 2.416283 1.394807 1.394344 0.000000 1.363857 3.628988 3.809606 3.716640 4.131089 1.330134 2.709687 4.982602 3.016686 2.371663 2.986956 4.326038 3.416700 4.983210 4.619238 0.000000 3.207772 5.107180 1.347935 3.654530 1.225528 4.344508 5.165489 4.327010 2.576143 3.281762 1.469455 3.600477 4.572903 4.810514 5.205724 3.474915 0.000000 3.699208 4.967000 3.565659 1.333110 2.798957 3.448080 4.193571 3.589106 2.486195 3.469111 1.352185 3.259988 4.714147 4.557780 5.156732 3.350742 2.401495 0.000000 2.348103 2.420336 3.952006 4.364603 3.779198 2.398283 2.395543 4.274208 3.995431 3.548006 3.501534 5.376017 4.674417 6.187846 5.897944 1.389114 3.511736 3.732433 0.000000 3.581762 1.370051 5.127602 4.526469 4.447978 2.714322 1.333070 3.729462 4.953769 4.647743 4.297163 6.270164 5.752906 7.137335 6.919025 2.338212 4.433951 4.092593 1.386081 0.000000 5.026182 1.395955 5.423024 6.061059 4.277662 4.939368 3.524163 3.494883 6.317665 6.182322 5.322490 7.670285 7.398334 8.692921 8.575415 4.166696 4.794913 5.226262 2.801006 2.370149 0.000000 5.408266 2.409077 5.087289 5.753956 3.469379 5.434868 4.190223 2.582074 6.196279 6.362556 4.968380 7.460048 7.684456 8.626147 8.724716 4.660242 4.283570 4.774110 3.434700 3.153054 1.403343 0.000000 5.482238 2.408241 5.876821 7.234670 5.074676 5.738987 4.505907 4.824351 7.085462 6.763808 6.226782 8.469086 7.873565 9.394333 9.132147 4.819972 5.533536 6.349318 3.445537 3.295512 1.383589 2.426869 0.000000 6.159610 3.689574 5.222185 6.728715 3.625559 6.582372 5.548090 3.516575 6.864849 7.084904 5.610234 8.082790 8.397533 9.267109 9.405493 5.652880 4.608131 5.601098 4.446531 4.428040 2.421815 1.402041 2.806087 0.000000 6.221312 3.676028 5.990711 8.021446 5.174167 6.828508 5.779622 5.367254 7.671501 7.443625 6.742484 9.017132 8.568719 9.982158 9.782079 5.779296 5.781769 6.982420 4.447589 4.520208 2.394681 2.785759 1.395147 2.415152 0.000000 6.525979 4.173143 5.677393 7.797896 4.525768 7.195450 6.214511 4.837305 7.567959 7.587474 6.465152 8.835716 8.809123 9.919210 9.906331 6.141225 5.360100 6.654720 4.868092 4.978484 2.777548 2.413400 2.424359 1.389975 1.395552 0.000000 3.511663 3.474053 5.765907 3.587240 5.451599 1.334988 1.331954 4.777159 4.418754 4.074978 4.236903 5.466594 4.903897 6.112484 5.874242 2.251594 5.054499 3.840632 2.673056 2.254269 4.601827 5.163704 5.529797 6.461773 6.748827 7.148226 0.000000 4.103462 6.192243 1.446320 5.987661 2.654162 5.970323 6.783387 6.055894 4.190004 4.407997 3.678437 5.072992 5.383557 5.949976 6.080762 4.791979 2.375164 4.771035 4.596877 5.749572 5.471697 5.075144 5.661282 4.835513 5.446417 5.031133 6.800305 0.000000 5.313582 5.523065 5.905868 1.448872 4.919840 3.961795 4.158770 3.910178 4.286334 5.067427 3.625752 4.708447 6.067843 5.762614 6.371042 4.556381 4.736932 2.357242 4.971354 4.719675 6.205648 5.861078 7.499773 6.945340 8.362447 8.120259 3.731580 7.101338 0.000000 5.522645 2.783039 5.196868 4.817023 3.268995 5.173163 3.913849 1.157140 5.840156 6.243860 4.496733 6.982840 7.605988 8.230954 8.503944 4.664234 4.102930 3.952704 3.701850 3.238967 2.446740 1.425008 3.721308 2.458689 4.210523 3.723454 4.785324 5.480743 4.707650 0.000000 4.554095 7.854809 4.010517 3.237355 4.702135 5.100478 6.840265 6.722617 2.142109 3.375645 2.721630 1.083880 3.874180 2.154508 3.399643 5.063691 3.746412 3.212122 5.984874 6.776333 8.036232 7.647360 8.924521 8.212502 9.407008 9.075564 6.030760 5.347914 4.550353 7.028105 0.000000 2.601621 7.141048 4.818820 5.594211 6.421791 3.778269 6.024369 8.312624 3.411332 2.136836 4.647650 3.873092 1.083098 3.407297 2.168605 3.594811 5.291455 5.542378 4.797554 5.875234 7.542196 8.006925 7.870022 8.732488 8.606237 9.006962 5.070169 5.853332 6.816331 8.070786 4.956912 0.000000 5.250523 9.402718 5.491516 5.066623 6.801419 5.921339 8.111721 8.904739 3.407686 3.847499 4.669810 2.149541 3.398358 1.083713 2.153273 6.043254 5.669374 5.322547 7.247055 8.159991 9.713265 9.583442 10.443603 10.198196 11.006424 10.887663 7.045460 6.770283 6.345696 9.118255 2.478447 4.308344 0.000000 4.541573 9.126380 5.807310 6.022348 7.478169 5.416914 7.797077 9.566814 3.896891 3.378680 5.384872 3.400429 2.148400 2.155466 1.083672 5.502014 6.260194 6.220105 6.800800 7.815742 9.523534 9.739691 10.018776 10.420256 10.679878 10.865398 6.672459 6.974019 7.308231 9.552917 4.298213 2.499002 2.486419 0.000000 4.402587 4.634429 3.923208 2.065789 2.481780 4.083858 4.232294 2.618411 3.478621 4.402825 2.125946 4.273581 5.707350 5.606461 6.213563 3.891166 2.597928 1.085862 3.899397 4.034972 4.769914 4.097742 5.978277 4.892916 6.537382 6.071050 4.203921 4.894686 2.484773 3.101450 4.110052 6.485595 6.346439 7.283833 0.000000 2.585346 2.743458 3.501881 5.029744 3.441514 3.367205 3.384104 4.513379 4.272540 3.844764 3.703397 5.668083 4.975953 6.501212 6.211907 2.155836 3.281428 4.167025 1.079617 2.181024 2.572678 3.139990 2.923178 3.865282 3.685590 4.092766 3.752070 3.844240 5.732165 3.739797 6.257010 5.079132 7.563156 7.114994 4.241855 0.000000 5.571695 2.626285 6.436155 7.680632 5.891517 5.736051 4.503249 5.616957 7.440619 6.929569 6.752165 8.838514 7.915900 9.647163 9.238773 4.888057 6.189056 6.909643 3.591632 3.399153 2.133252 3.400426 1.082529 3.888462 2.169141 3.414237 5.499224 6.287940 7.952755 4.578991 9.395220 7.770654 10.718548 10.054933 6.655528 3.192747 0.000000 6.717894 4.556553 5.353671 6.826579 3.528750 7.170850 6.237307 3.501742 7.075028 7.485984 5.725545 8.183216 8.827921 9.437110 9.722461 6.280489 4.666683 5.658039 5.192700 5.205994 3.400233 2.150388 3.888424 1.082416 3.402502 2.157618 7.080298 4.926823 7.012135 2.677613 8.174891 9.269013 10.302018 10.763466 4.846038 4.645934 4.970722 0.000000 6.825734 4.549518 6.633011 8.983047 6.058903 7.581216 6.614779 6.450466 8.427495 8.088612 7.599431 9.772721 9.123034 10.662093 10.369272 6.491964 6.595796 7.940793 5.204231 5.357551 3.374604 3.869090 2.145269 3.395687 1.083333 2.152610 7.555352 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0.000000 6.043588 5.947857 6.135938 2.093384 4.863920 4.917603 4.910236 3.658299 4.833540 5.787989 3.958889 5.172755 6.854270 6.334419 7.091530 5.343393 4.881975 2.629200 5.597517 5.329792 6.468019 5.897159 7.801448 6.860324 8.540000 8.127998 4.677103 7.236074 1.091870 4.614825 4.808616 7.665961 6.842620 8.057582 2.408448 6.236196 8.372741 6.764863 9.589994 8.929575 4.710493 7.333999 8.119656 7.314417 0.000000 5.167573 4.625176 6.048568 2.087648 4.942747 3.566702 3.233496 3.383918 4.649752 5.202372 3.908444 5.322712 6.258930 6.354969 6.772826 4.180823 4.868525 2.687554 4.401137 3.901599 5.437230 5.228455 6.745873 6.431953 7.703611 7.568893 3.022308 7.154378 1.091531 4.113062 5.323916 6.876609 7.051018 7.711849 2.632281 5.232746 7.144066 6.618332 8.717068 8.503446 3.017140 7.062521 7.990645 7.471806 1.794461 0.000000 5.862186 6.337016 6.712256 2.036155 5.925836 4.317779 4.703745 4.937394 4.753312 5.470971 4.380907 4.956746 6.280141 5.825123 6.437228 5.140506 5.627537 3.233069 5.728745 5.457986 7.138127 6.887111 8.414177 8.007898 9.342037 9.162076 4.075474 7.982658 1.087715 5.748117 4.799568 7.014406 6.293317 7.277973 3.528419 6.567265 8.788455 8.095978 10.342421 10.050889 3.764313 8.107115 8.731011 8.252595 1.787868 1.787046 0.000000 C22H17N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4212,.4884,-1.7231;2.772,-1.6583,-1.0256;-.9084,2.6331,.4239;-1.9845,-1.7213,1.7834;.5379,1.5508,1.769;-1.2832,-1.8152,-1.4536;.8484,-2.8438,-1.1422;2.2302,-1.5131,2.4315;-2.7465,.5924,.2963;-2.6782,.5629,-1.1022;-1.5119,.4825,1.12;-4.0115,.7145,.879;-3.8027,.6847,-1.9033;-5.1568,.8286,.0914;-5.0522,.822,-1.299;-.6742,-.6346,-1.5205;-.5257,1.5711,1.1606;-1.1935,-.6483,1.7897;.7014,-.4691,-1.4209;1.4139,-1.6383,-1.2054;3.4046,-.4608,-.6874;3.4056,-.0533,.6555;4.0566,.2777,-1.6589;4.0593,1.1344,1.0132;4.7094,1.4544,-1.2907;4.706,1.8836,.0372;-.4777,-2.863,-1.2653;.0341,3.7266,.3348;-1.4139,-2.9282,2.3464;2.7511,-.8515,1.6378;-4.0886,.7328,1.96;-3.6921,.6629,-2.9805;-6.1269,.929,.5638;-5.9386,.9156,-1.9154;-.2653,-.7248,2.3481;1.15,.5123,-1.4545;4.0387,-.0654,-2.6855;4.0542,1.4514,2.0481;5.2182,2.0389,-2.0478;5.2113,2.8007,.3134;-.9543,-3.8346,-1.2102;.9727,3.3792,-.0993;-.4374,4.4594,-.316;.2146,4.1545,1.3217;-1.0835,-2.746,3.371;-.579,-3.2639,1.7286;-2.2109,-3.6684,2.3343; 0.2645225 0.1295880 0.1191255 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= 762 RedAO= T EigKep= 1.06D-06 NBF= 762 NBsUse= 758 1.00D-06 EigRej= 8.35D-07 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 787 787 787 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.36330308127 -1389.36330308131 -0.000000000041 -1389.36330308 2 1.383756323280e+03 -9.172818008460e+03 3.434946823889e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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. PT907.600S 2022-04-26T06:23:28.000 -19.19504 -19.18354 -19.17895 -19.17413 -19.11565 -14.33087 -14.33027 -14.32941 -10.31265 -10.30046 -10.29730 -10.26745 -10.25765 -10.25383 -10.24695 -10.23298 -10.23091 -10.22017 -10.21761 -10.20446 -10.19969 -10.19821 -10.19666 -10.19573 -10.19165 -10.19093 -10.18327 -10.18292 -10.18235 -10.17877 -1.11993 -1.11390 -1.10877 -1.09201 -1.02348 -1.00279 -0.93247 -0.91128 -0.88487 -0.87475 -0.82310 -0.81334 -0.79447 -0.77699 -0.75830 -0.75316 -0.74098 -0.70135 -0.69697 -0.67826 -0.66262 -0.64334 -0.63219 -0.61318 -0.60714 -0.58770 -0.56878 -0.56293 -0.55668 -0.54265 -0.53051 -0.51464 -0.51091 -0.50365 -0.49572 -0.49102 -0.48775 -0.48192 -0.47972 -0.47521 -0.47262 -0.46206 -0.45619 -0.45440 -0.44110 -0.43845 -0.42720 -0.42198 -0.41361 -0.40955 -0.40803 -0.40232 -0.39868 -0.39032 -0.38548 -0.37821 -0.37183 -0.36877 -0.36663 -0.36368 -0.36190 -0.35573 -0.35454 -0.34585 -0.32679 -0.31639 -0.30268 -0.29820 -0.29252 -0.28429 -0.27892 -0.27273 -0.26770 -0.25611 -0.24421 -0.06762 -0.05066 -0.04667 -0.04106 -0.02988 -0.02535 -0.01608 0.00264 0.00833 0.01097 0.01600 0.02024 0.02587 0.02868 0.03016 0.03551 0.03743 0.04315 0.04507 0.04876 0.05123 0.05370 0.05479 0.05776 0.05902 0.06048 0.06583 0.07125 0.07596 0.07772 0.07958 0.08237 0.08564 0.08791 0.09416 0.09607 0.09723 0.10457 0.10677 0.10985 0.11074 0.11390 0.11511 0.11750 0.12134 0.12309 0.12655 0.12780 0.13011 0.13330 0.13698 0.13827 0.14057 0.14260 0.14696 0.14897 0.15025 0.15640 0.15861 0.16084 0.16309 0.16398 0.16571 0.16997 0.17581 0.17759 0.17788 0.18169 0.18353 0.18626 0.18949 0.19077 0.19255 0.19573 0.19695 0.19903 0.20161 0.20314 0.20557 0.20841 0.20976 0.21172 0.21455 0.21635 0.21827 0.21935 0.22253 0.22555 0.22763 0.22864 0.22942 0.23457 0.23668 0.23716 0.24112 0.24154 0.24310 0.24806 0.24859 0.25224 0.25321 0.25589 0.25826 0.25871 0.25905 0.26147 0.26486 0.26938 0.27246 0.27279 0.27665 0.27842 0.28053 0.28432 0.28615 0.29031 0.29229 0.29346 0.29598 0.29929 0.30115 0.30414 0.30611 0.30850 0.31261 0.31550 0.31930 0.32041 0.32231 0.32362 0.32805 0.33445 0.33594 0.33795 0.33960 0.34304 0.34575 0.34816 0.35580 0.35631 0.36189 0.36577 0.36653 0.36987 0.37495 0.37551 0.38038 0.38494 0.38998 0.39209 0.39599 0.40150 0.40556 0.40873 0.41225 0.41804 0.42746 0.42823 0.43358 0.43755 0.43878 0.45200 0.45471 0.46089 0.46328 0.47075 0.47494 0.48471 0.49236 0.49650 0.49788 0.50499 0.51520 0.51797 0.52159 0.53031 0.53357 0.54135 0.54350 0.54895 0.55325 0.55829 0.56301 0.56798 0.56925 0.57269 0.57933 0.58428 0.58568 0.59086 0.59245 0.59561 0.60305 0.61116 0.61336 0.61801 0.62593 0.63507 0.63861 0.64553 0.65044 0.65684 0.66004 0.66451 0.66680 0.66887 0.67552 0.67926 0.68455 0.68718 0.69376 0.69969 0.70152 0.70534 0.70635 0.71430 0.71711 0.71972 0.72236 0.72445 0.72809 0.73321 0.73657 0.74174 0.74659 0.75263 0.75457 0.75694 0.76457 0.77179 0.77581 0.77930 0.78215 0.78925 0.79027 0.79331 0.80019 0.80877 0.81130 0.81654 0.82460 0.82858 0.83055 0.83230 0.83467 0.84246 0.84441 0.85367 0.85898 0.86400 0.86690 0.87386 0.87977 0.88506 0.89217 0.89841 0.90860 0.91571 0.92399 0.93061 0.93649 0.94073 0.94491 0.94931 0.95630 0.96201 0.96987 0.97704 0.97995 0.99141 1.00000 1.00222 1.01010 1.01373 1.02004 1.02108 1.03001 1.03171 1.03669 1.04226 1.04733 1.05174 1.05964 1.06654 1.07717 1.07852 1.08757 1.08802 1.09135 1.10160 1.10718 1.10746 1.11117 1.11663 1.12263 1.13262 1.13705 1.14987 1.15836 1.16220 1.16598 1.16917 1.18272 1.18815 1.19883 1.21001 1.21819 1.22102 1.22955 1.24094 1.25790 1.26219 1.27443 1.28670 1.29416 1.30784 1.31743 1.32975 1.34582 1.34806 1.35078 1.35965 1.37826 1.38033 1.39499 1.40259 1.40783 1.41815 1.43196 1.43599 1.44041 1.44806 1.45389 1.45626 1.46702 1.47618 1.47854 1.48520 1.49218 1.49440 1.50653 1.51209 1.51952 1.52800 1.53542 1.54521 1.54605 1.55057 1.55769 1.56313 1.57152 1.57987 1.58206 1.58356 1.59112 1.59350 1.60615 1.60912 1.61709 1.63391 1.63486 1.63768 1.64630 1.65077 1.66374 1.66552 1.67344 1.67945 1.68104 1.69463 1.69990 1.70912 1.72168 1.72638 1.73246 1.73730 1.74241 1.74969 1.75191 1.75777 1.76160 1.77208 1.77547 1.77803 1.78835 1.79742 1.81346 1.81585 1.82535 1.82901 1.84391 1.84688 1.85532 1.86067 1.86713 1.87617 1.87717 1.89300 1.89688 1.90312 1.90958 1.91310 1.92552 1.92682 1.93717 1.94790 1.95420 1.96183 1.96740 1.97098 1.97668 1.98129 1.98943 1.99708 2.00792 2.01681 2.02516 2.03659 2.04155 2.04990 2.05494 2.05796 2.06062 2.07040 2.07369 2.08428 2.10491 2.10926 2.12314 2.12747 2.15029 2.15786 2.15888 2.17744 2.18927 2.19805 2.21321 2.22676 2.23284 2.23900 2.24052 2.25128 2.25553 2.29340 2.30819 2.31674 2.33095 2.33474 2.35018 2.36021 2.39330 2.40684 2.41146 2.42178 2.43007 2.43270 2.43964 2.45307 2.46427 2.48598 2.49506 2.50835 2.52798 2.52938 2.53170 2.55788 2.56254 2.57828 2.57999 2.58925 2.60132 2.61111 2.61733 2.63889 2.66184 2.66979 2.67903 2.68019 2.69670 2.70464 2.70873 2.71687 2.71905 2.72464 2.73013 2.73678 2.74450 2.74904 2.76214 2.76327 2.77275 2.77961 2.78497 2.78962 2.79443 2.80226 2.81459 2.81852 2.82418 2.82747 2.83265 2.84022 2.84812 2.85089 2.85413 2.85633 2.86291 2.87426 2.87818 2.89090 2.89863 2.90624 2.91514 2.92463 2.93685 2.94887 2.96382 2.97581 2.98654 2.99135 2.99281 3.00816 3.01430 3.03124 3.03733 3.04896 3.06771 3.07399 3.08973 3.09723 3.10597 3.11159 3.11966 3.12360 3.13069 3.14168 3.14651 3.15849 3.16918 3.19486 3.20088 3.20653 3.23463 3.24221 3.25221 3.26833 3.29130 3.30284 3.32072 3.34070 3.34608 3.36440 3.37675 3.38158 3.38691 3.40785 3.41577 3.43992 3.45810 3.50509 3.53514 3.55295 3.55445 3.57576 3.59318 3.60312 3.60984 3.61952 3.64661 3.67194 3.71398 3.74591 3.75808 3.80045 3.80533 3.82737 3.85199 3.85809 3.89289 3.90569 3.97137 3.99926 4.00548 4.02275 4.02973 4.03445 4.04667 4.07023 4.08126 4.08542 4.10703 4.12813 4.14596 4.15618 4.17906 4.19938 4.20352 4.21703 4.28250 4.36054 4.39063 4.45319 4.58250 4.66907 4.82378 4.84217 4.92461 5.07383 5.08149 5.14167 5.15820 5.21800 5.25556 5.26074 5.40881 5.43092 5.43699 5.48196 5.64694 5.79755 5.85578 5.91124 5.95724 23.57060 23.62311 23.74500 23.78848 23.86661 23.92038 23.93235 23.93974 23.94282 23.95558 23.95736 23.96200 23.98955 24.03363 24.04791 24.08073 24.09131 24.11531 24.17205 24.17872 24.21767 24.47174 35.63453 35.68521 35.89159 49.92704 49.94719 49.96834 49.99366 50.05330 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.020547 -0.060024 -0.039961 -0.036995 -0.339181 -0.020080 -0.127578 -0.285448 -0.081294 -0.506000 1.013327 -0.003230 -0.063685 -0.305629 -0.140436 -0.058679 -0.480582 -0.302523 0.046518 -0.283918 -1.006529 2.009597 -0.063672 -0.027982 -0.185227 -0.314652 -0.115683 -0.189377 -0.285361 -0.856759 0.167228 0.167713 0.168829 0.172692 0.193473 0.222040 0.180561 0.175868 0.184800 0.180739 0.187592 0.190421 0.185659 0.185198 0.184761 0.195861 0.188154 -0.00000 2.0323 5.0943 -2.5978 6.0689 -144.8322 -163.9435 -168.4246 23.9375 -14.3876 -7.2450 14.2346 -4.8767 -9.3578 23.9375 -14.3876 -7.2450 14.0043 51.3754 -25.0771 -8.0233 108.7310 -36.8905 -19.5844 6.0992 21.5961 11.7627 -7401.7011 -2788.6111 -2169.9763 249.5975 -80.2364 313.1925 -67.5010 -131.4258 -31.7840 -1900.0707 -1580.0285 -866.7876 -40.5994 -54.9179 81.7023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2022-04-26T00:00:00.000 0 Wavefunction azoxystrobin_E CONF70 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.3633031 RMSD=4.097e-10 Dipole=0.5527571,-2.1884307,-0.7785944 Quadrupole=6.1570986,3.0529794,-9.210078,-20.2692512,-7.0234627,4.5546821 PG=C01 [X(C22H17N3O5)] 0 -1.4159776359 -1.4095929577 0.9832978681 0 3.0049906482 0.2850619492 1.4944814671 0 -1.2697829894 -1.4277606028 -2.0909099261 0 -1.7880899474 2.6678743398 0.1280550103 0 0.2654313012 0.1797813939 -2.4530533202 0 -0.9751031569 0.3866830665 2.3894864636 0 1.265210405 1.1735738738 2.6358584685 0 2.335836639 2.6747833083 -0.9768532845 0 -2.8083542758 0.046420598 -0.3533719489 0 -2.6910647053 -0.9298617285 0.6439258168 0 -1.5978965493 0.6178344325 -1.0037497607 0 -4.0965669266 0.4661889327 -0.698218212 0 -3.79481219 -1.5016053389 1.2569330529 0 -5.2204161071 -0.0891052656 -0.0868911966 0 -5.0705268688 -1.0783014343 0.8843029933 0 -0.530352272 -0.5328916705 1.5375261719 0 -0.7706481841 -0.1885040234 -1.9119211578 0 -1.1508202736 1.8624490459 -0.7218622214 0 0.8060319008 -0.6784517852 1.1874857804 0 1.6634156369 0.2423559717 1.7690591639 0 3.4576340333 -0.3607823025 0.342661608 0 3.3593358729 0.3058773566 -0.8883026552 0 4.0346023711 -1.615147623 0.4320658458 0 3.8335330478 -0.3206637578 -2.0494667722 0 4.5090690207 -2.2265357531 -0.7287616323 0 4.4040009506 -1.5852817656 -1.9637994398 0 -0.0412618773 1.1962792491 2.8941513632 0 -0.4822605899 -2.3262948489 -2.9059471843 0 -1.0774695186 3.8718823603 0.5083363287 0 2.7875964096 1.6100023806 -0.9432592023 0 -4.2107199829 1.2257045165 -1.4630065914 0 -3.6471820925 -2.2584866981 2.0174837429 0 -6.2101132937 0.2462521597 -0.3740632533 0 -5.9407533168 -1.5166049961 1.3585813161 0 -0.2395993656 2.2445861797 -1.1721325186 0 1.1179987909 -1.4230412043 0.4706614877 0 4.0970841082 -2.1014086264 1.3972165144 0 3.7515920497 0.1915051939 -2.999515712 0 4.9581517714 -3.210367091 -0.6654370327 0 4.7706193772 -2.0691994715 -2.8605130154 0 -0.3829478227 1.951299538 3.5923119662 0 0.5085979056 -2.4589221132 -2.4691402923 0 -1.0274272565 -3.2674221762 -2.9044097394 0 -0.3939532378 -1.9394794023 -3.9219470151 0 -0.8085389736 4.4467768229 -0.3801193002 0 -0.1849145662 3.608294681 1.078692584 0 -1.7656234045 4.4403179638 1.1299866448 Gaussian 16 26-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.416,-1.4096,.9833;3.005,.2851,1.4945;-1.2698,-1.4278,-2.0909;-1.7881,2.6679,.1281;.2654,.1798,-2.4531;-.9751,.3867,2.3895;1.2652,1.1736,2.6359;2.3358,2.6748,-.9769;-2.8084,.0464,-.3534;-2.6911,-.9299,.6439;-1.5979,.6178,-1.0037;-4.0966,.4662,-.6982;-3.7948,-1.5016,1.2569;-5.2204,-.0891,-.0869;-5.0705,-1.0783,.8843;-.5304,-.5329,1.5375;-.7706,-.1885,-1.9119;-1.1508,1.8624,-.7219;.806,-.6785,1.1875;1.6634,.2424,1.7691;3.4576,-.3608,.3427;3.3593,.3059,-.8883;4.0346,-1.6151,.4321;3.8335,-.3207,-2.0495;4.5091,-2.2265,-.7288;4.404,-1.5853,-1.9638;-.0413,1.1963,2.8942;-.4823,-2.3263,-2.9059;-1.0775,3.8719,.5083;2.7876,1.61,-.9433;-4.2107,1.2257,-1.463;-3.6472,-2.2585,2.0175;-6.2101,.2463,-.3741;-5.9408,-1.5166,1.3586;-.2396,2.2446,-1.1721;1.118,-1.423,.4707;4.0971,-2.1014,1.3972;3.7516,.1915,-2.9995;4.9582,-3.2104,-.6654;4.7706,-2.0692,-2.8605;-.3829,1.9513,3.5923;.5086,-2.4589,-2.4691;-1.0274,-3.2674,-2.9044;-.394,-1.9395,-3.9219;-.8085,4.4468,-.3801;-.1849,3.6083,1.0787;-1.7656,4.4403,1.13; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/wate #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 azoxystrobin_E CONF70 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 792 A 762 A 762 1216 792 105 105 2964.7953827069 47 47 47 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 -0.0586239094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.762155 0.000000 3.077736 5.836307 0.000000 4.182780 5.524359 4.686862 0.000000 4.142675 4.806173 2.252159 4.131546 0.000000 2.323434 4.080748 4.842829 3.313435 5.003192 0.000000 4.073386 2.262527 5.961164 4.224293 5.280550 2.387237 0.000000 5.882213 3.502289 5.574270 4.269384 3.562412 5.246901 4.056052 0.000000 2.417721 6.104629 2.749445 2.853897 3.724863 3.316604 5.176862 5.810311 0.000000 1.403981 5.885961 3.122062 3.745022 4.423060 2.779352 4.903504 6.394539 1.400531 0.000000 2.844629 5.247711 2.339666 2.349430 2.400909 3.457652 4.664009 4.439146 1.488191 2.511019 0.000000 3.678534 7.434572 3.676594 3.295332 4.710468 4.391330 6.353355 6.806713 1.398076 2.392853 2.521844 0.000000 2.396288 7.034624 4.193957 4.762968 5.751229 3.577579 5.887431 7.747056 2.441837 1.385975 3.798572 2.790320 0.000000 4.166863 8.384394 4.627698 4.407721 5.980430 4.937763 7.146403 8.094941 2.430519 2.763799 3.803031 1.394672 2.415236 0.000000 3.670870 8.212494 4.839387 5.037870 6.418190 4.602635 6.948414 8.509040 2.813230 2.396175 4.301253 2.416283 1.394807 1.394344 0.000000 1.363857 3.628988 3.809606 3.716640 4.131089 1.330134 2.709687 4.982602 3.016686 2.371663 2.986956 4.326038 3.416700 4.983210 4.619238 0.000000 3.207772 5.107180 1.347935 3.654530 1.225528 4.344508 5.165489 4.327010 2.576143 3.281762 1.469455 3.600477 4.572903 4.810514 5.205724 3.474915 0.000000 3.699208 4.967000 3.565659 1.333110 2.798957 3.448080 4.193571 3.589106 2.486195 3.469111 1.352185 3.259988 4.714147 4.557780 5.156732 3.350742 2.401495 0.000000 2.348103 2.420336 3.952006 4.364603 3.779198 2.398283 2.395543 4.274208 3.995431 3.548006 3.501534 5.376017 4.674417 6.187846 5.897944 1.389114 3.511736 3.732433 0.000000 3.581762 1.370051 5.127602 4.526469 4.447978 2.714322 1.333070 3.729462 4.953769 4.647743 4.297163 6.270164 5.752906 7.137335 6.919025 2.338212 4.433951 4.092593 1.386081 0.000000 5.026182 1.395955 5.423024 6.061059 4.277662 4.939368 3.524163 3.494883 6.317665 6.182322 5.322490 7.670285 7.398334 8.692921 8.575415 4.166696 4.794913 5.226262 2.801006 2.370149 0.000000 5.408266 2.409077 5.087289 5.753956 3.469379 5.434868 4.190223 2.582074 6.196279 6.362556 4.968380 7.460048 7.684456 8.626147 8.724716 4.660242 4.283570 4.774110 3.434700 3.153054 1.403343 0.000000 5.482238 2.408241 5.876821 7.234670 5.074676 5.738987 4.505907 4.824351 7.085462 6.763808 6.226782 8.469086 7.873565 9.394333 9.132147 4.819972 5.533536 6.349318 3.445537 3.295512 1.383589 2.426869 0.000000 6.159610 3.689574 5.222185 6.728715 3.625559 6.582372 5.548090 3.516575 6.864849 7.084904 5.610234 8.082790 8.397533 9.267109 9.405493 5.652880 4.608131 5.601098 4.446531 4.428040 2.421815 1.402041 2.806087 0.000000 6.221312 3.676028 5.990711 8.021446 5.174167 6.828508 5.779622 5.367254 7.671501 7.443625 6.742484 9.017132 8.568719 9.982158 9.782079 5.779296 5.781769 6.982420 4.447589 4.520208 2.394681 2.785759 1.395147 2.415152 0.000000 6.525979 4.173143 5.677393 7.797896 4.525768 7.195450 6.214511 4.837305 7.567959 7.587474 6.465152 8.835716 8.809123 9.919210 9.906331 6.141225 5.360100 6.654720 4.868092 4.978484 2.777548 2.413400 2.424359 1.389975 1.395552 0.000000 3.511663 3.474053 5.765907 3.587240 5.451599 1.334988 1.331954 4.777159 4.418754 4.074978 4.236903 5.466594 4.903897 6.112484 5.874242 2.251594 5.054499 3.840632 2.673056 2.254269 4.601827 5.163704 5.529797 6.461773 6.748827 7.148226 0.000000 4.103462 6.192243 1.446320 5.987661 2.654162 5.970323 6.783387 6.055894 4.190004 4.407997 3.678437 5.072992 5.383557 5.949976 6.080762 4.791979 2.375164 4.771035 4.596877 5.749572 5.471697 5.075144 5.661282 4.835513 5.446417 5.031133 6.800305 0.000000 5.313582 5.523065 5.905868 1.448872 4.919840 3.961795 4.158770 3.910178 4.286334 5.067427 3.625752 4.708447 6.067843 5.762614 6.371042 4.556381 4.736932 2.357242 4.971354 4.719675 6.205648 5.861078 7.499773 6.945340 8.362447 8.120259 3.731580 7.101338 0.000000 5.522645 2.783039 5.196868 4.817023 3.268995 5.173163 3.913849 1.157140 5.840156 6.243860 4.496733 6.982840 7.605988 8.230954 8.503944 4.664234 4.102930 3.952704 3.701850 3.238967 2.446740 1.425008 3.721308 2.458689 4.210523 3.723454 4.785324 5.480743 4.707650 0.000000 4.554095 7.854809 4.010517 3.237355 4.702135 5.100478 6.840265 6.722617 2.142109 3.375645 2.721630 1.083880 3.874180 2.154508 3.399643 5.063691 3.746412 3.212122 5.984874 6.776333 8.036232 7.647360 8.924521 8.212502 9.407008 9.075564 6.030760 5.347914 4.550353 7.028105 0.000000 2.601621 7.141048 4.818820 5.594211 6.421791 3.778269 6.024369 8.312624 3.411332 2.136836 4.647650 3.873092 1.083098 3.407297 2.168605 3.594811 5.291455 5.542378 4.797554 5.875234 7.542196 8.006925 7.870022 8.732488 8.606237 9.006962 5.070169 5.853332 6.816331 8.070786 4.956912 0.000000 5.250523 9.402718 5.491516 5.066623 6.801419 5.921339 8.111721 8.904739 3.407686 3.847499 4.669810 2.149541 3.398358 1.083713 2.153273 6.043254 5.669374 5.322547 7.247055 8.159991 9.713265 9.583442 10.443603 10.198196 11.006424 10.887663 7.045460 6.770283 6.345696 9.118255 2.478447 4.308344 0.000000 4.541573 9.126380 5.807310 6.022348 7.478169 5.416914 7.797077 9.566814 3.896891 3.378680 5.384872 3.400429 2.148400 2.155466 1.083672 5.502014 6.260194 6.220105 6.800800 7.815742 9.523534 9.739691 10.018776 10.420256 10.679878 10.865398 6.672459 6.974019 7.308231 9.552917 4.298213 2.499002 2.486419 0.000000 4.402587 4.634429 3.923208 2.065789 2.481780 4.083858 4.232294 2.618411 3.478621 4.402825 2.125946 4.273581 5.707350 5.606461 6.213563 3.891166 2.597928 1.085862 3.899397 4.034972 4.769914 4.097742 5.978277 4.892916 6.537382 6.071050 4.203921 4.894686 2.484773 3.101450 4.110052 6.485595 6.346439 7.283833 0.000000 2.585346 2.743458 3.501881 5.029744 3.441514 3.367205 3.384104 4.513379 4.272540 3.844764 3.703397 5.668083 4.975953 6.501212 6.211907 2.155836 3.281428 4.167025 1.079617 2.181024 2.572678 3.139990 2.923178 3.865282 3.685590 4.092766 3.752070 3.844240 5.732165 3.739797 6.257010 5.079132 7.563156 7.114994 4.241855 0.000000 5.571695 2.626285 6.436155 7.680632 5.891517 5.736051 4.503249 5.616957 7.440619 6.929569 6.752165 8.838514 7.915900 9.647163 9.238773 4.888057 6.189056 6.909643 3.591632 3.399153 2.133252 3.400426 1.082529 3.888462 2.169141 3.414237 5.499224 6.287940 7.952755 4.578991 9.395220 7.770654 10.718548 10.054933 6.655528 3.192747 0.000000 6.717894 4.556553 5.353671 6.826579 3.528750 7.170850 6.237307 3.501742 7.075028 7.485984 5.725545 8.183216 8.827921 9.437110 9.722461 6.280489 4.666683 5.658039 5.192700 5.205994 3.400233 2.150388 3.888424 1.082416 3.402502 2.157618 7.080298 4.926823 7.012135 2.677613 8.174891 9.269013 10.302018 10.763466 4.846038 4.645934 4.970722 0.000000 6.825734 4.549518 6.633011 8.983047 6.058903 7.581216 6.614779 6.450466 8.427495 8.088612 7.599431 9.772721 9.123034 10.662093 10.369272 6.491964 6.595796 7.940793 5.204231 5.357551 3.374604 3.869090 2.145269 3.395687 1.083333 2.152610 7.555352 5.949753 9.378951 5.293813 10.216803 9.063990 11.694583 11.213903 7.551813 4.385434 2.495149 4.298424 0.000000 7.313272 5.256041 6.122924 8.624852 5.051797 8.161322 7.281042 5.655238 8.258477 8.322014 7.157214 9.472629 9.520617 10.556256 10.576090 7.057145 5.928110 7.422610 5.834246 6.035805 3.860434 3.394455 3.404256 2.143199 2.153492 1.082904 8.181303 5.259364 8.991426 4.598344 9.668189 9.730882 11.494357 11.525607 6.823611 4.985567 4.310794 2.483651 2.481087 0.000000 4.378322 4.319186 6.671097 3.806439 6.332860 2.060452 2.058175 5.365863 5.007952 4.724561 4.937410 5.865592 5.386777 6.410997 6.203643 3.227240 5.918247 4.382878 3.756655 3.229914 5.536788 6.065312 6.497804 7.400689 7.749698 8.142030 1.083620 7.780427 3.698906 5.544388 6.382364 5.554963 7.252253 6.921352 4.775615 4.835671 6.427564 7.977687 8.561459 9.184912 0.000000 4.089549 5.428786 2.090213 6.189042 2.649933 5.822808 6.310983 5.649837 4.664267 4.718797 4.006385 5.735851 5.772297 6.641743 6.654196 4.565346 2.664913 4.947818 4.077923 5.156825 4.583147 4.274327 4.643453 3.975358 4.368832 4.024026 6.513658 1.090959 7.173567 4.906964 6.071305 6.118862 7.539788 7.558674 4.936093 3.175981 5.287132 4.221738 4.859686 4.297660 7.548915 0.000000 4.326288 6.944838 2.026049 6.708368 3.709234 6.432772 7.461448 7.094845 4.545443 4.563175 4.362701 5.312885 5.300312 5.968355 5.957621 5.239803 3.245105 5.576228 5.177639 6.434321 6.253623 6.006401 6.283807 5.748326 6.039013 5.763224 7.383797 1.087626 7.913217 6.495367 5.692028 5.666225 6.753428 6.736411 5.831269 4.404055 6.791479 5.900191 6.390885 5.920727 8.358098 1.789554 0.000000 5.038526 6.770458 2.093235 6.290774 2.661523 6.751515 7.446391 6.116923 4.744245 5.209918 4.062660 5.467085 6.211149 6.436325 6.761066 5.639410 2.692214 5.026734 5.397820 6.432785 5.959354 5.322763 6.218901 4.898815 5.858196 5.194243 7.511096 1.090725 7.339382 5.620824 5.534662 6.779535 7.154902 7.670058 5.009163 4.674154 6.963414 4.751581 6.392577 5.274114 8.461818 1.787475 1.788883 0.000000 6.043588 5.947857 6.135938 2.093384 4.863920 4.917603 4.910236 3.658299 4.833540 5.787989 3.958889 5.172755 6.854270 6.334419 7.091530 5.343393 4.881975 2.629200 5.597517 5.329792 6.468019 5.897159 7.801448 6.860324 8.540000 8.127998 4.677103 7.236074 1.091870 4.614825 4.808616 7.665961 6.842620 8.057582 2.408448 6.236196 8.372741 6.764863 9.589994 8.929575 4.710493 7.333999 8.119656 7.314417 0.000000 5.167573 4.625176 6.048568 2.087648 4.942747 3.566702 3.233496 3.383918 4.649752 5.202372 3.908444 5.322712 6.258930 6.354969 6.772826 4.180823 4.868525 2.687554 4.401137 3.901599 5.437230 5.228455 6.745873 6.431953 7.703611 7.568893 3.022308 7.154378 1.091531 4.113062 5.323916 6.876609 7.051018 7.711849 2.632281 5.232746 7.144066 6.618332 8.717068 8.503446 3.017140 7.062521 7.990645 7.471806 1.794461 0.000000 5.862186 6.337016 6.712256 2.036155 5.925836 4.317779 4.703745 4.937394 4.753312 5.470971 4.380907 4.956746 6.280141 5.825123 6.437228 5.140506 5.627537 3.233069 5.728745 5.457986 7.138127 6.887111 8.414177 8.007898 9.342037 9.162076 4.075474 7.982658 1.087715 5.748117 4.799568 7.014406 6.293317 7.277973 3.528419 6.567265 8.788455 8.095978 10.342421 10.050889 3.764313 8.107115 8.731011 8.252595 1.787868 1.787046 0.000000 C22H17N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4212,.4884,-1.7231;2.772,-1.6583,-1.0256;-.9084,2.6331,.4239;-1.9845,-1.7213,1.7834;.5379,1.5508,1.769;-1.2832,-1.8152,-1.4536;.8484,-2.8438,-1.1422;2.2302,-1.5131,2.4315;-2.7465,.5924,.2963;-2.6782,.5629,-1.1022;-1.5119,.4825,1.12;-4.0115,.7145,.879;-3.8027,.6847,-1.9033;-5.1568,.8286,.0914;-5.0522,.822,-1.299;-.6742,-.6346,-1.5205;-.5257,1.5711,1.1606;-1.1935,-.6483,1.7897;.7014,-.4691,-1.4209;1.4139,-1.6383,-1.2054;3.4046,-.4608,-.6874;3.4056,-.0533,.6555;4.0566,.2777,-1.6589;4.0593,1.1344,1.0132;4.7094,1.4544,-1.2907;4.706,1.8836,.0372;-.4777,-2.863,-1.2653;.0341,3.7266,.3348;-1.4139,-2.9282,2.3464;2.7511,-.8515,1.6378;-4.0886,.7328,1.96;-3.6921,.6629,-2.9805;-6.1269,.929,.5638;-5.9386,.9156,-1.9154;-.2653,-.7248,2.3481;1.15,.5123,-1.4545;4.0387,-.0654,-2.6855;4.0542,1.4514,2.0481;5.2182,2.0389,-2.0478;5.2113,2.8007,.3134;-.9543,-3.8346,-1.2102;.9727,3.3792,-.0993;-.4374,4.4594,-.316;.2146,4.1545,1.3217;-1.0835,-2.746,3.371;-.579,-3.2639,1.7286;-2.2109,-3.6684,2.3343; 0.2645225 0.1295880 0.1191255 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= 762 RedAO= T EigKep= 1.06D-06 NBF= 762 NBsUse= 758 1.00D-06 EigRej= 8.35D-07 NBFU= 758 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 787 787 787 787 787 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.36330308127 -1389.36330308120 0.000000000064 -1389.36330308 2 1.383756323280e+03 -9.172818008460e+03 3.434946823889e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323351470 LenY= 11322723414 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 4.2804 289.65 0.0040 0.000 105 106 0.69827 -1389.20599951 2 Singlet-A 4.6124 268.81 0.0195 0.000 104 107 -0.11180 105 107 0.53863 105 108 0.40088 3 Singlet-A 4.6620 265.95 0.0155 0.000 103 106 -0.10730 104 106 0.60598 104 107 -0.12991 105 107 0.18743 105 108 -0.18212 4 Singlet-A 4.7058 263.47 0.0316 0.000 103 107 -0.13329 104 106 0.29669 104 107 0.25873 105 107 -0.23703 105 108 0.48881 5 Singlet-A 4.8236 257.04 0.0153 0.000 104 107 -0.13480 105 109 0.67080 105 110 -0.10906 6 Singlet-A 4.8522 255.52 0.0314 0.000 101 106 0.34317 101 108 -0.10126 101 110 -0.14363 102 106 0.49067 102 110 0.13891 103 106 -0.19745 7 Singlet-A 4.9399 250.99 0.0878 0.000 103 107 0.10969 104 107 0.59968 105 107 0.22176 105 108 -0.16868 105 109 0.12565 8 Singlet-A 4.9954 248.20 0.0345 0.000 100 106 -0.10838 101 106 0.10522 103 106 0.35365 104 108 0.53166 9 Singlet-A 5.0220 246.88 0.0294 0.000 102 106 0.16312 103 106 0.54094 104 106 0.11360 104 108 -0.34954 10 Singlet-A 5.0648 244.79 0.0184 0.000 103 107 0.43541 104 109 0.19922 105 107 -0.14473 105 111 0.39122 105 112 -0.11717 PT30618.400S 2022-04-26T08:31:00.000 -19.19504 -19.18354 -19.17895 -19.17413 -19.11565 -14.33087 -14.33027 -14.32941 -10.31265 -10.30046 -10.29730 -10.26745 -10.25765 -10.25383 -10.24695 -10.23298 -10.23091 -10.22017 -10.21761 -10.20446 -10.19969 -10.19821 -10.19666 -10.19573 -10.19165 -10.19093 -10.18327 -10.18292 -10.18235 -10.17877 -1.11993 -1.11390 -1.10877 -1.09201 -1.02348 -1.00279 -0.93247 -0.91128 -0.88487 -0.87475 -0.82310 -0.81334 -0.79447 -0.77699 -0.75830 -0.75316 -0.74098 -0.70135 -0.69697 -0.67826 -0.66262 -0.64334 -0.63219 -0.61318 -0.60714 -0.58770 -0.56878 -0.56293 -0.55668 -0.54265 -0.53051 -0.51464 -0.51091 -0.50365 -0.49572 -0.49102 -0.48775 -0.48192 -0.47972 -0.47521 -0.47262 -0.46206 -0.45619 -0.45440 -0.44110 -0.43845 -0.42720 -0.42198 -0.41361 -0.40955 -0.40803 -0.40232 -0.39868 -0.39032 -0.38548 -0.37821 -0.37183 -0.36877 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0.77581 0.77930 0.78215 0.78925 0.79027 0.79331 0.80019 0.80877 0.81130 0.81654 0.82460 0.82858 0.83055 0.83230 0.83467 0.84246 0.84441 0.85367 0.85898 0.86400 0.86690 0.87386 0.87977 0.88506 0.89217 0.89841 0.90860 0.91571 0.92399 0.93061 0.93649 0.94073 0.94491 0.94931 0.95630 0.96201 0.96987 0.97704 0.97995 0.99141 1.00000 1.00222 1.01010 1.01373 1.02004 1.02108 1.03001 1.03171 1.03669 1.04226 1.04733 1.05174 1.05964 1.06654 1.07717 1.07852 1.08757 1.08802 1.09135 1.10160 1.10718 1.10746 1.11117 1.11663 1.12263 1.13262 1.13705 1.14987 1.15836 1.16220 1.16598 1.16917 1.18272 1.18815 1.19883 1.21001 1.21819 1.22102 1.22955 1.24094 1.25790 1.26219 1.27443 1.28670 1.29416 1.30784 1.31743 1.32975 1.34582 1.34806 1.35078 1.35965 1.37826 1.38033 1.39499 1.40259 1.40783 1.41815 1.43196 1.43599 1.44041 1.44806 1.45389 1.45626 1.46702 1.47618 1.47854 1.48520 1.49218 1.49440 1.50653 1.51209 1.51952 1.52800 1.53542 1.54521 1.54605 1.55057 1.55769 1.56313 1.57152 1.57987 1.58206 1.58356 1.59112 1.59350 1.60615 1.60912 1.61709 1.63391 1.63486 1.63768 1.64630 1.65077 1.66374 1.66552 1.67344 1.67945 1.68104 1.69463 1.69990 1.70912 1.72168 1.72638 1.73246 1.73730 1.74241 1.74969 1.75191 1.75777 1.76160 1.77208 1.77547 1.77803 1.78835 1.79742 1.81346 1.81585 1.82535 1.82901 1.84391 1.84688 1.85532 1.86067 1.86713 1.87617 1.87717 1.89300 1.89688 1.90312 1.90958 1.91310 1.92552 1.92682 1.93717 1.94790 1.95420 1.96183 1.96740 1.97098 1.97668 1.98129 1.98943 1.99708 2.00792 2.01681 2.02516 2.03659 2.04155 2.04990 2.05494 2.05796 2.06062 2.07040 2.07369 2.08428 2.10491 2.10926 2.12314 2.12747 2.15029 2.15786 2.15888 2.17744 2.18927 2.19805 2.21321 2.22676 2.23284 2.23900 2.24052 2.25128 2.25553 2.29340 2.30819 2.31674 2.33095 2.33474 2.35018 2.36021 2.39330 2.40684 2.41146 2.42178 2.43007 2.43270 2.43964 2.45307 2.46427 2.48598 2.49506 2.50835 2.52798 2.52938 2.53170 2.55788 2.56254 2.57828 2.57999 2.58925 2.60132 2.61111 2.61733 2.63889 2.66184 2.66979 2.67903 2.68019 2.69670 2.70464 2.70873 2.71687 2.71905 2.72464 2.73013 2.73678 2.74450 2.74904 2.76214 2.76327 2.77275 2.77961 2.78497 2.78962 2.79443 2.80226 2.81459 2.81852 2.82418 2.82747 2.83265 2.84022 2.84812 2.85089 2.85413 2.85633 2.86291 2.87426 2.87818 2.89090 2.89863 2.90624 2.91514 2.92463 2.93685 2.94887 2.96382 2.97581 2.98654 2.99135 2.99281 3.00816 3.01430 3.03124 3.03733 3.04896 3.06771 3.07399 3.08973 3.09723 3.10597 3.11159 3.11966 3.12360 3.13069 3.14168 3.14651 3.15849 3.16918 3.19486 3.20088 3.20653 3.23463 3.24221 3.25221 3.26833 3.29130 3.30284 3.32072 3.34070 3.34608 3.36440 3.37675 3.38158 3.38691 3.40785 3.41577 3.43992 3.45810 3.50509 3.53514 3.55295 3.55445 3.57576 3.59318 3.60312 3.60984 3.61952 3.64661 3.67194 3.71398 3.74591 3.75808 3.80045 3.80533 3.82737 3.85199 3.85809 3.89289 3.90569 3.97137 3.99926 4.00548 4.02275 4.02973 4.03445 4.04667 4.07023 4.08126 4.08542 4.10703 4.12813 4.14596 4.15618 4.17906 4.19938 4.20352 4.21703 4.28250 4.36054 4.39063 4.45319 4.58250 4.66907 4.82378 4.84217 4.92461 5.07383 5.08149 5.14167 5.15820 5.21800 5.25556 5.26074 5.40881 5.43092 5.43699 5.48196 5.64694 5.79755 5.85578 5.91124 5.95724 23.57060 23.62311 23.74500 23.78848 23.86661 23.92038 23.93235 23.93974 23.94282 23.95558 23.95736 23.96200 23.98955 24.03363 24.04791 24.08073 24.09131 24.11531 24.17205 24.17872 24.21767 24.47174 35.63453 35.68521 35.89159 49.92704 49.94719 49.96834 49.99366 50.05330 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.020547 -0.060024 -0.039961 -0.036995 -0.339181 -0.020080 -0.127578 -0.285448 -0.081294 -0.506000 1.013327 -0.003230 -0.063685 -0.305629 -0.140436 -0.058679 -0.480582 -0.302523 0.046518 -0.283918 -1.006529 2.009597 -0.063672 -0.027982 -0.185227 -0.314652 -0.115683 -0.189377 -0.285361 -0.856759 0.167228 0.167713 0.168829 0.172692 0.193473 0.222040 0.180561 0.175868 0.184800 0.180739 0.187592 0.190421 0.185659 0.185198 0.184761 0.195861 0.188154 -0.00000 2.0323 5.0943 -2.5978 6.0689 -144.8322 -163.9435 -168.4246 23.9375 -14.3876 -7.2450 14.2346 -4.8767 -9.3578 23.9375 -14.3876 -7.2450 14.0043 51.3754 -25.0771 -8.0233 108.7310 -36.8905 -19.5844 6.0992 21.5961 11.7627 -7401.7011 -2788.6111 -2169.9763 249.5975 -80.2364 313.1925 -67.5010 -131.4258 -31.7840 -1900.0707 -1580.0285 -866.7876 -40.5994 -54.9179 81.7023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2022-04-26T00:00:00.000 0 Electronic spectrum azoxystrobin_E CONF70 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.3633031 RMSD=4.159e-10 PG=C01 [X(C22H17N3O5)] 0 -1.4159776359 -1.4095929577 0.9832978681 0 3.0049906482 0.2850619492 1.4944814671 0 -1.2697829894 -1.4277606028 -2.0909099261 0 -1.7880899474 2.6678743398 0.1280550103 0 0.2654313012 0.1797813939 -2.4530533202 0 -0.9751031569 0.3866830665 2.3894864636 0 1.265210405 1.1735738738 2.6358584685 0 2.335836639 2.6747833083 -0.9768532845 0 -2.8083542758 0.046420598 -0.3533719489 0 -2.6910647053 -0.9298617285 0.6439258168 0 -1.5978965493 0.6178344325 -1.0037497607 0 -4.0965669266 0.4661889327 -0.698218212 0 -3.79481219 -1.5016053389 1.2569330529 0 -5.2204161071 -0.0891052656 -0.0868911966 0 -5.0705268688 -1.0783014343 0.8843029933 0 -0.530352272 -0.5328916705 1.5375261719 0 -0.7706481841 -0.1885040234 -1.9119211578 0 -1.1508202736 1.8624490459 -0.7218622214 0 0.8060319008 -0.6784517852 1.1874857804 0 1.6634156369 0.2423559717 1.7690591639 0 3.4576340333 -0.3607823025 0.342661608 0 3.3593358729 0.3058773566 -0.8883026552 0 4.0346023711 -1.615147623 0.4320658458 0 3.8335330478 -0.3206637578 -2.0494667722 0 4.5090690207 -2.2265357531 -0.7287616323 0 4.4040009506 -1.5852817656 -1.9637994398 0 -0.0412618773 1.1962792491 2.8941513632 0 -0.4822605899 -2.3262948489 -2.9059471843 0 -1.0774695186 3.8718823603 0.5083363287 0 2.7875964096 1.6100023806 -0.9432592023 0 -4.2107199829 1.2257045165 -1.4630065914 0 -3.6471820925 -2.2584866981 2.0174837429 0 -6.2101132937 0.2462521597 -0.3740632533 0 -5.9407533168 -1.5166049961 1.3585813161 0 -0.2395993656 2.2445861797 -1.1721325186 0 1.1179987909 -1.4230412043 0.4706614877 0 4.0970841082 -2.1014086264 1.3972165144 0 3.7515920497 0.1915051939 -2.999515712 0 4.9581517714 -3.210367091 -0.6654370327 0 4.7706193772 -2.0691994715 -2.8605130154 0 -0.3829478227 1.951299538 3.5923119662 0 0.5085979056 -2.4589221132 -2.4691402923 0 -1.0274272565 -3.2674221762 -2.9044097394 0 -0.3939532378 -1.9394794023 -3.9219470151 0 -0.8085389736 4.4467768229 -0.3801193002 0 -0.1849145662 3.608294681 1.078692584 0 -1.7656234045 4.4403179638 1.1299866448 Gaussian 16 26-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H17N3O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.2524999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.416,-1.4096,.9833;3.005,.2851,1.4945;-1.2698,-1.4278,-2.0909;-1.7881,2.6679,.1281;.2654,.1798,-2.4531;-.9751,.3867,2.3895;1.2652,1.1736,2.6359;2.3358,2.6748,-.9769;-2.8084,.0464,-.3534;-2.6911,-.9299,.6439;-1.5979,.6178,-1.0037;-4.0966,.4662,-.6982;-3.7948,-1.5016,1.2569;-5.2204,-.0891,-.0869;-5.0705,-1.0783,.8843;-.5304,-.5329,1.5375;-.7706,-.1885,-1.9119;-1.1508,1.8624,-.7219;.806,-.6785,1.1875;1.6634,.2424,1.7691;3.4576,-.3608,.3427;3.3593,.3059,-.8883;4.0346,-1.6151,.4321;3.8335,-.3207,-2.0495;4.5091,-2.2265,-.7288;4.404,-1.5853,-1.9638;-.0413,1.1963,2.8942;-.4823,-2.3263,-2.9059;-1.0775,3.8719,.5083;2.7876,1.61,-.9433;-4.2107,1.2257,-1.463;-3.6472,-2.2585,2.0175;-6.2101,.2463,-.3741;-5.9408,-1.5166,1.3586;-.2396,2.2446,-1.1721;1.118,-1.423,.4707;4.0971,-2.1014,1.3972;3.7516,.1915,-2.9995;4.9582,-3.2104,-.6654;4.7706,-2.0692,-2.8605;-.3829,1.9513,3.5923;.5086,-2.4589,-2.4691;-1.0274,-3.2674,-2.9044;-.394,-1.9395,-3.9219;-.8085,4.4468,-.3801;-.1849,3.6083,1.0787;-1.7656,4.4403,1.13; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/wate #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 azoxystrobin_E CONF70 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1503 A 1323 A 1323 1927 1503 105 105 2964.7953827069 47 47 47 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 -0.0586239094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.762155 0.000000 3.077736 5.836307 0.000000 4.182780 5.524359 4.686862 0.000000 4.142675 4.806173 2.252159 4.131546 0.000000 2.323434 4.080748 4.842829 3.313435 5.003192 0.000000 4.073386 2.262527 5.961164 4.224293 5.280550 2.387237 0.000000 5.882213 3.502289 5.574270 4.269384 3.562412 5.246901 4.056052 0.000000 2.417721 6.104629 2.749445 2.853897 3.724863 3.316604 5.176862 5.810311 0.000000 1.403981 5.885961 3.122062 3.745022 4.423060 2.779352 4.903504 6.394539 1.400531 0.000000 2.844629 5.247711 2.339666 2.349430 2.400909 3.457652 4.664009 4.439146 1.488191 2.511019 0.000000 3.678534 7.434572 3.676594 3.295332 4.710468 4.391330 6.353355 6.806713 1.398076 2.392853 2.521844 0.000000 2.396288 7.034624 4.193957 4.762968 5.751229 3.577579 5.887431 7.747056 2.441837 1.385975 3.798572 2.790320 0.000000 4.166863 8.384394 4.627698 4.407721 5.980430 4.937763 7.146403 8.094941 2.430519 2.763799 3.803031 1.394672 2.415236 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;6;7;8;1;2;3;4;5;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4212,.4884,-1.7231;2.772,-1.6583,-1.0256;-.9084,2.6331,.4239;-1.9845,-1.7213,1.7834;.5379,1.5508,1.769;-1.2832,-1.8152,-1.4536;.8484,-2.8438,-1.1422;2.2302,-1.5131,2.4315;-2.7465,.5924,.2963;-2.6782,.5629,-1.1022;-1.5119,.4825,1.12;-4.0115,.7145,.879;-3.8027,.6847,-1.9033;-5.1568,.8286,.0914;-5.0522,.822,-1.299;-.6742,-.6346,-1.5205;-.5257,1.5711,1.1606;-1.1935,-.6483,1.7897;.7014,-.4691,-1.4209;1.4139,-1.6383,-1.2054;3.4046,-.4608,-.6874;3.4056,-.0533,.6555;4.0566,.2777,-1.6589;4.0593,1.1344,1.0132;4.7094,1.4544,-1.2907;4.706,1.8836,.0372;-.4777,-2.863,-1.2653;.0341,3.7266,.3348;-1.4139,-2.9282,2.3464;2.7511,-.8515,1.6378;-4.0886,.7328,1.96;-3.6921,.6629,-2.9805;-6.1269,.929,.5638;-5.9386,.9156,-1.9154;-.2653,-.7248,2.3481;1.15,.5123,-1.4545;4.0387,-.0654,-2.6855;4.0542,1.4514,2.0481;5.2182,2.0389,-2.0478;5.2113,2.8007,.3134;-.9543,-3.8346,-1.2102;.9727,3.3792,-.0993;-.4374,4.4594,-.316;.2146,4.1545,1.3217;-1.0835,-2.746,3.371;-.579,-3.2639,1.7286;-2.2109,-3.6684,2.3343; 0.2645225 0.1295880 0.1191255 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= 1323 RedAO= T EigKep= 1.07D-06 NBF= 1323 NBsUse= 1316 1.00D-06 EigRej= 9.54D-07 NBFU= 1316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1477 1468 1474 1477 1477 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.36841969254 -1389.46245751894 -0.094037826404 -1389.46255712373 -0.000099604787 -1389.46290051552 -0.000343391798 -1389.46294649119 -0.000045975663 -1389.46295472429 -0.000008233107 -1389.46295574578 -0.000001021488 -1389.46295579987 -0.000000054083 -1389.46295581432 -0.000000014453 -1389.46295581486 -0.000000000544 -1389.46295581542 -0.000000000558 -1389.46295581512 0.000000000298 -1389.46295581503 0.000000000094 -1389.46295582 13 1.383291487873e+03 -9.172938698885e+03 3.435432696987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320077358 LenY= 11317816846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.36482 4.36643 4.37720 4.38292 4.38748 4.39798 4.40192 4.40464 4.41194 4.42016 4.42504 4.43592 4.44088 4.44163 4.44419 4.45535 4.46428 4.46651 4.47499 4.47645 4.48675 4.48981 4.49860 4.50300 4.51244 4.51818 4.52190 4.52825 4.53235 4.53731 4.54676 4.54770 4.55752 4.56050 4.57020 4.58570 4.60059 4.60655 4.61530 4.64229 4.64588 4.64796 4.65246 4.67799 4.69434 4.70098 4.71188 4.71789 4.74052 4.74492 4.75209 4.76564 4.78514 4.79614 4.79700 4.81774 4.84551 4.85180 4.89523 4.90965 4.91857 4.92201 4.94133 4.97746 4.99364 5.00340 5.03450 5.04298 5.07647 5.07891 5.10953 5.13514 5.13944 5.15199 5.16497 5.19223 5.19978 5.21495 5.22551 5.26077 5.26523 5.29406 5.30086 5.31615 5.35463 5.35821 5.36422 5.38778 5.39089 5.42672 5.44725 5.46425 5.47811 5.49295 5.51828 5.53249 5.55181 5.56079 5.56302 5.61383 5.61884 5.62451 5.65557 5.65828 5.66420 5.67323 5.68393 5.69572 5.71468 5.73145 5.73701 5.76590 5.78531 5.81285 5.82218 5.83941 5.84979 5.85420 5.86764 5.88167 5.88702 5.90274 5.92393 5.93516 5.94185 5.94830 5.96222 5.96475 5.97460 5.98649 6.00921 6.02664 6.06223 6.07611 6.08167 6.15387 6.15796 6.18470 6.25653 6.32582 6.34581 6.39534 6.40050 6.40548 6.44916 6.47317 6.48706 6.49679 6.54209 6.63118 6.66458 6.72366 6.77090 6.80496 6.87848 6.92221 6.98831 7.04635 7.07939 7.09028 7.10050 7.12303 7.12731 7.13062 7.13209 7.14228 7.15701 7.16070 7.16651 7.20150 7.21060 7.22006 7.23231 7.25758 7.26571 7.27985 7.28927 7.29984 7.30415 7.31847 7.32187 7.33469 7.33877 7.34490 7.36207 7.36981 7.37620 7.38096 7.38326 7.39973 7.41246 7.41525 7.42625 7.43535 7.43895 7.44753 7.45028 7.45695 7.46641 7.48325 7.49185 7.49887 7.51195 7.51570 7.52735 7.53955 7.54804 7.56105 7.57659 7.59102 7.62189 7.63656 7.64851 7.66106 7.67456 7.69820 7.70589 7.71298 7.72464 7.73765 7.74313 7.77570 7.84501 7.87147 7.89319 7.90862 7.92263 7.93482 7.94093 7.94771 7.95185 7.95706 7.96395 7.96976 7.97430 7.99031 7.99677 8.01288 8.02393 8.04672 8.06387 8.10809 8.11729 8.13457 8.15787 8.19497 8.21485 8.24964 8.25370 8.27203 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 O O O O O N N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.784223 -0.906012 -0.537037 -0.506102 -0.744633 -1.046906 -1.011452 -1.133215 0.493646 0.395918 0.096034 -0.148060 -0.192989 -0.300756 -0.308863 1.346331 0.225190 0.340066 -0.242634 0.883903 -0.316013 1.578675 -0.016283 -0.394308 -0.045455 -0.463921 0.426435 -0.105781 -0.166651 0.555675 0.152992 0.159633 0.157833 0.158576 0.240724 0.199610 0.172395 0.176273 0.164623 0.165549 0.188723 0.204667 0.163884 0.170955 0.180144 0.206518 0.166324 -0.00000 1.9861 5.0075 -2.7612 6.0534 -144.2056 -163.5609 -168.3068 23.2047 -14.6295 -7.1625 14.4855 -4.8698 -9.6157 23.2047 -14.6295 -7.1625 18.6575 49.9450 -26.0119 -8.5161 105.1593 -36.6755 -19.8084 6.3633 20.1978 12.4346 -7402.8742 -2791.3904 -2168.7642 243.6057 -85.2807 303.0069 -64.9724 -132.1295 -30.0936 -1893.6390 -1581.3307 -866.8919 -38.5429 -56.2683 80.3569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2022-04-26T00:00:00.000 0 Single Point azoxystrobin_E CONF70water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.4629558 RMSD=1.626e-09 Dipole=0.5415152,-2.2087533,-0.7072545 Quadrupole=6.4986648,2.862017,-9.3606817,-20.0361179,-6.5487104,4.5870596 PG=C01 [X(C22H17N3O5)] 0 -1.4159776359 -1.4095929577 0.9832978681 0 3.0049906482 0.2850619492 1.4944814671 0 -1.2697829894 -1.4277606028 -2.0909099261 0 -1.7880899474 2.6678743398 0.1280550103 0 0.2654313012 0.1797813939 -2.4530533202 0 -0.9751031569 0.3866830665 2.3894864636 0 1.265210405 1.1735738738 2.6358584685 0 2.335836639 2.6747833083 -0.9768532845 0 -2.8083542758 0.046420598 -0.3533719489 0 -2.6910647053 -0.9298617285 0.6439258168 0 -1.5978965493 0.6178344325 -1.0037497607 0 -4.0965669266 0.4661889327 -0.698218212 0 -3.79481219 -1.5016053389 1.2569330529 0 -5.2204161071 -0.0891052656 -0.0868911966 0 -5.0705268688 -1.0783014343 0.8843029933 0 -0.530352272 -0.5328916705 1.5375261719 0 -0.7706481841 -0.1885040234 -1.9119211578 0 -1.1508202736 1.8624490459 -0.7218622214 0 0.8060319008 -0.6784517852 1.1874857804 0 1.6634156369 0.2423559717 1.7690591639 0 3.4576340333 -0.3607823025 0.342661608 0 3.3593358729 0.3058773566 -0.8883026552 0 4.0346023711 -1.615147623 0.4320658458 0 3.8335330478 -0.3206637578 -2.0494667722 0 4.5090690207 -2.2265357531 -0.7287616323 0 4.4040009506 -1.5852817656 -1.9637994398 0 -0.0412618773 1.1962792491 2.8941513632 0 -0.4822605899 -2.3262948489 -2.9059471843 0 -1.0774695186 3.8718823603 0.5083363287 0 2.7875964096 1.6100023806 -0.9432592023 0 -4.2107199829 1.2257045165 -1.4630065914 0 -3.6471820925 -2.2584866981 2.0174837429 0 -6.2101132937 0.2462521597 -0.3740632533 0 -5.9407533168 -1.5166049961 1.3585813161 0 -0.2395993656 2.2445861797 -1.1721325186 0 1.1179987909 -1.4230412043 0.4706614877 0 4.0970841082 -2.1014086264 1.3972165144 0 3.7515920497 0.1915051939 -2.999515712 0 4.9581517714 -3.210367091 -0.6654370327 0 4.7706193772 -2.0691994715 -2.8605130154 0 -0.3829478227 1.951299538 3.5923119662 0 0.5085979056 -2.4589221132 -2.4691402923 0 -1.0274272565 -3.2674221762 -2.9044097394 0 -0.3939532378 -1.9394794023 -3.9219470151 0 -0.8085389736 4.4467768229 -0.3801193002 0 -0.1849145662 3.608294681 1.078692584 0 -1.7656234045 4.4403179638 1.1299866448