Gaussian 16 GINC-FUENTE APULGAR Optimization azoxystrobin_E CONF13 gas 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 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:-1.3588,-1.1225,.2474;3.2864,-.9741,.1012;-4.7306,-1.1512,-2.3326;-1.2207,1.5664,-.9316;-3.4769,-.1432,-3.8811;-.2079,.1953,1.7427;2.1519,.2686,1.6595;3.2996,2.3288,-1.1698;-3.4243,-.0495,-.1812;-2.5751,-.6796,.722;-3.0088,.2152,-1.5731;-4.6891,.3197,.2749;-2.9593,-.9434,2.0268;-5.0847,.074,1.5765;-4.2182,-.5632,2.4539;-.2118,-.6478,.725;-3.7358,-.3532,-2.7218;-1.9457,.9814,-1.8689;.9554,-1.0903,.1115;2.1198,-.576,.6486;4.4598,-.4619,.5753;4.8505,.8352,.245;5.2946,-1.2722,1.3195;6.0868,1.313,.6729;6.526,-.79,1.7357;6.9224,.501,1.4182;.9732,.6105,2.1522;-5.4955,-1.76,-3.3594;-.0325,2.2179,-1.3507;3.9884,1.6594,-.5351;-5.3654,.8188,-.4061;-2.2798,-1.4449,2.7018;-6.0692,.3763,1.9071;-4.5213,-.7646,3.4726;-1.6618,1.1453,-2.9065;.948,-1.7778,-.7217;4.9794,-2.2777,1.5639;6.3832,2.3206,.4155;7.1782,-1.4286,2.316;7.8826,.8733,1.7465;.9815,1.3054,2.9841;-4.8822,-2.3996,-3.9951;-6.2446,-2.3647,-2.8548;-5.9906,-1.0205,-3.99;-.2443,3.0103,-2.0725;.6794,1.5155,-1.7865;.4172,2.6588,-.4663; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3595536/Gau-24574.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3595536/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization azoxystrobin_E CONF13 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 1.3787 1.33 1.3487 1.3653 1.3333 1.4178 1.3215 1.4184 1.2064 1.3216 1.3172 1.3177 1.3224 1.1513 1.3907 1.4765 1.3944 1.3855 1.4734 1.3434 1.3824 1.0817 1.3827 1.0811 1.388 1.0817 1.0817 1.3909 1.0881 1.3816 1.0802 1.3943 1.3811 1.3928 1.4251 1.3864 1.0816 1.3831 1.0814 1.3873 1.0816 1.0809 1.084 1.0906 1.0869 1.0907 1.0926 1.0909 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 121.5002 119.4558 116.6251 116.9523 116.2974 115.4565 121.4463 117.4792 121.0741 117.4291 120.51 121.9097 121.7935 122.1761 116.0298 121.3643 118.9085 119.7232 119.4059 120.1285 120.4653 119.8783 119.9016 120.2199 119.9594 119.6535 120.3871 120.4473 116.852 122.6984 123.0122 111.8076 125.1791 122.0331 117.8128 120.1517 114.6677 122.4797 122.852 118.6526 117.4764 123.8703 120.5025 119.1099 120.2717 119.6752 119.8761 120.4471 119.6389 119.4056 120.9544 120.0265 119.3289 120.6445 120.5804 119.4219 119.9972 119.8058 119.8762 120.3174 127.0086 116.5775 116.4137 111.7502 105.9323 111.8651 109.3894 108.4165 109.4363 111.4639 111.6551 107.0204 109.244 108.8964 108.4596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 180.4541 estimate D2E/DX2|estimate D2E/DX2 179.8512 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 40 118.1793 -66.2066 5.0197 -175.5107 -2.15 178.1424 -75.6714 108.2318 -0.0644 -179.6867 60.8172 179.8692 -60.9589 172.6849 -7.8812 59.6043 -62.8859 178.5705 179.7931 0.3554 -0.4037 179.759 -179.6364 0.0512 0.2039 -179.9585 -3.872 -179.4206 175.8646 0.3161 119.5795 -60.1351 -60.1477 120.1377 0.2237 179.494 179.9614 -0.7682 -175.9113 3.8959 -0.4976 179.3096 -2.8954 177.4921 176.8358 -2.7767 -1.2998 179.2793 178.9701 -0.4508 -0.575 179.6055 -179.8395 0.341 0.1369 -179.8284 -179.6696 0.365 0.3881 -179.6468 -179.793 0.1721 -179.5953 0.691 -0.1387 -179.8524 179.6147 -0.0762 -0.6728 179.6363 -176.238 3.3007 -0.1866 179.352 175.9995 -3.6167 -0.1065 -179.7227 0.1859 -179.8597 -179.3501 0.6043 0.4042 -179.8209 -179.9857 -0.2107 0.1074 179.8231 -179.8464 -0.1307 -0.4051 179.8805 179.8212 0.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2785.1481534725 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= 1.01D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 8.38D-07 NBFU= 759 Berny optimization. local minimum Step number 15 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00350 0.01021 0.01282 0.01455 0.01621 0.01754 0.01876 0.02132 0.02192 0.02200 0.02215 0.02241 0.02246 0.02259 0.02263 0.02268 0.02271 0.02276 0.02285 0.02289 0.02293 0.02295 0.02301 0.02306 0.02308 0.02371 0.02436 0.02553 0.02570 0.02619 0.02718 0.02755 0.02812 0.03087 0.04380 0.04702 0.06401 0.07179 0.07625 0.09094 0.10203 0.10261 0.10690 0.10725 0.11314 0.14458 0.15900 0.15983 0.15989 0.15997 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16010 0.16019 0.16026 0.16047 0.16122 0.16222 0.21942 0.21988 0.22273 0.22419 0.22711 0.22744 0.23068 0.23761 0.24287 0.24643 0.24662 0.24799 0.24977 0.24998 0.25006 0.25025 0.25036 0.25147 0.25432 0.25933 0.27559 0.32444 0.33098 0.34496 0.34719 0.34740 0.34796 0.35019 0.35164 0.35420 0.35514 0.35582 0.35788 0.35796 0.35799 0.35803 0.35819 0.35841 0.35898 0.35963 0.35999 0.38128 0.40212 0.41383 0.42268 0.42662 0.43388 0.43434 0.44509 0.45138 0.46679 0.47028 0.47196 0.47301 0.47673 0.48080 0.48251 0.48628 0.49618 0.50951 0.52422 0.55350 0.56693 0.57768 0.57950 0.58537 0.60213 0.60365 0.62067 0.62528 0.79675 1.01057 1.33676 -3.40444237e-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 2.64428 2.54276 2.58277 2.61755 2.55869 2.71547 2.52028 2.71862 2.29615 2.51917 2.51101 2.51134 2.52254 2.18275 2.64210 2.80457 2.65006 2.62672 2.79675 2.55233 2.62510 2.04642 2.62613 2.04416 2.63729 2.04824 2.04810 2.63679 2.05503 2.61825 2.04079 2.65103 2.61953 2.64963 2.69675 2.63240 2.04577 2.62573 2.04627 2.63582 2.04776 2.04667 2.05162 2.06269 2.05647 2.06292 2.06594 2.06184 2.05307 2.12309 2.08158 2.01898 2.03526 2.02221 2.00922 2.12469 2.04470 2.11379 2.04930 2.09584 2.13374 2.12711 2.14260 2.01346 2.11907 2.06868 2.09541 2.08342 2.08165 2.11809 2.09441 2.09144 2.09733 2.09094 2.09035 2.10189 2.10782 2.03065 2.14471 2.13554 1.95424 2.19335 2.13570 2.05294 2.09449 2.00600 2.13425 2.14275 2.07496 2.04453 2.16369 2.10502 2.07081 2.10468 2.08117 2.10028 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0.00013 0.00014 -0.00006 -0.00001 0.00014 -0.00024 0.00003 0.00006 -0.00016 0.00022 0.00001 -0.00004 0.00005 0.00001 -0.00013 -0.00008 -0.00018 -0.00013 -0.00001 -0.00003 0.00003 0.00002 -0.00003 -0.00005 0.00001 -0.00001 0.00009 0.00014 0.00004 0.00009 -0.00004 -0.00004 0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 0.00003 -0.00002 0.00006 -0.00007 0.00001 0.00008 0.00004 -0.00000 -0.00004 0.00000 0.00010 0.00002 0.00012 -0.00001 -0.00001 -0.00003 -0.00002 -0.00000 -0.00000 -0.00010 -0.00010 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00004 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00024 -0.00031 -0.00023 -0.00004 -0.00002 -0.00005 -0.00003 -0.00007 -0.00006 -0.00003 -0.00001 0.00027 0.00018 0.00020 0.00011 0.00006 -0.00002 0.00014 0.00005 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00000 -0.00004 -0.00002 0.00004 0.00002 0.00004 0.00002 0.00002 0.00009 -0.00007 0.00000 0.00010 0.00004 0.00003 -0.00003 -0.00000 0.00010 0.00003 0.00013 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00012 -0.00010 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 2.64428 2.54279 2.58275 2.61756 2.55869 2.71549 2.52032 2.71862 2.29614 2.51917 2.51100 2.51134 2.52254 2.18274 2.64209 2.80460 2.65004 2.62672 2.79674 2.55230 2.62511 2.04642 2.62613 2.04415 2.63728 2.04824 2.04810 2.63678 2.05503 2.61825 2.04079 2.65102 2.61952 2.64962 2.69676 2.63240 2.04577 2.62573 2.04627 2.63582 2.04776 2.04667 2.05162 2.06269 2.05646 2.06291 2.06594 2.06184 2.05307 2.12306 2.08152 2.01898 2.03523 2.02220 2.00923 2.12468 2.04471 2.11379 2.04929 2.09586 2.13374 2.12710 2.14258 2.01349 2.11906 2.06869 2.09542 2.08341 2.08166 2.11809 2.09441 2.09144 2.09733 2.09095 2.09034 2.10189 2.10781 2.03066 2.14472 2.13554 1.95424 2.19336 2.13569 2.05292 2.09453 2.00599 2.13425 2.14275 2.07495 2.04455 2.16369 2.10493 2.07089 2.10470 2.08117 2.10024 2.10178 2.08877 2.07151 2.12290 2.09678 2.07864 2.10776 2.10134 2.08630 2.09554 2.09356 2.09056 2.09906 2.22046 2.03358 2.02914 1.92960 1.83996 1.93076 1.93093 1.90017 1.93226 1.93320 1.93128 1.85604 1.92246 1.91502 1.90455 3.14507 3.14181 2.05374 -1.18514 0.13193 -3.01225 -0.04931 3.09283 -1.36447 1.85515 0.00083 -3.13065 1.06083 -3.13501 -1.04545 3.03448 -0.11731 1.04779 -1.08943 3.12756 -3.13047 0.01389 -0.00601 3.13594 -3.13885 0.00216 -0.00184 3.13940 -0.09190 -3.13395 3.04920 0.00715 2.14910 -0.98715 -0.99198 2.15496 0.00431 -3.13158 -3.13777 0.00952 -3.05342 0.09670 -0.01395 3.13616 -0.06472 3.08738 3.07191 -0.05918 -0.02599 3.12604 3.12062 -0.01053 -0.00880 3.13568 3.12700 -0.01170 0.00918 -3.13495 -3.14112 -0.00207 0.00190 -3.13714 3.14059 0.00155 3.13079 0.00949 -0.01346 -3.13476 -3.13721 0.00495 -0.01603 3.12614 -3.07357 0.07076 -0.01152 3.13280 3.07148 -0.07199 0.00791 -3.13556 0.00707 -3.13703 -3.13725 0.00182 0.00021 3.13987 -3.13946 0.00021 0.00088 3.13990 -3.13815 0.00086 -0.00460 3.13959 3.13893 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001499 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.665485e-08 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 1.3993 1.3456 1.3667 1.3851 1.354 1.437 1.3337 1.4386 1.2151 1.3331 1.3288 1.3289 1.3349 1.1551 1.3981 1.4841 1.4023 1.39 1.48 1.3506 1.3891 1.0829 1.3897 1.0817 1.3956 1.0839 1.0838 1.3953 1.0875 1.3855 1.0799 1.4029 1.3862 1.4021 1.4271 1.393 1.0826 1.3895 1.0828 1.3948 1.0836 1.0831 1.0857 1.0915 1.0882 1.0916 1.0933 1.0911 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 121.6439 119.2658 115.6792 116.6119 115.8639 115.1197 121.736 117.1525 121.1114 117.4163 120.083 122.2541 121.8745 122.7622 115.3627 121.414 118.5269 120.0583 119.3711 119.2697 121.3574 120.0011 119.8308 120.1679 119.8022 119.768 120.4296 120.7694 116.3478 122.8827 122.3576 111.9696 125.67 122.3668 117.625 120.0056 114.9351 122.2835 122.7707 118.8866 117.143 123.9705 120.6087 118.6489 120.5892 119.2421 120.3371 120.4207 119.6789 118.6883 121.6327 120.1375 119.0964 120.766 120.398 119.5364 120.0655 119.9513 119.7811 120.2674 127.2234 116.5156 116.261 110.5584 105.422 110.6246 110.6342 108.872 110.71 110.7648 110.6529 106.3431 110.1496 109.7227 109.123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 180.2029 -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 24 117.6822 -67.8942 7.5381 -172.6054 -2.8356 177.1987 -78.1423 106.3302 0.0442 -179.3717 60.7709 -179.6327 -59.9107 173.8487 -6.7404 60.0011 -62.4528 179.1639 -179.3572 0.7959 -0.3499 179.6863 -179.8422 0.121 -0.098 179.8659 -5.2721 -179.5661 174.7002 0.4063 123.1532 -56.5455 -56.8181 123.4832 0.2494 -179.4252 -179.7781 0.5473 -174.9437 5.5438 -0.7979 179.6897 -3.7236 176.8837 175.996 -3.3967 -1.4924 179.1103 178.7907 -0.6065 -0.5041 179.6615 179.1656 -0.6688 0.5272 -179.6192 -179.9709 -0.1172 0.1066 -179.746 179.9405 0.0878 179.3794 0.5383 -0.7674 -179.6085 -179.7546 0.2817 -0.9197 179.1165 -176.1023 4.0483 -0.6619 179.4888 175.983 -4.1249 0.4545 -179.6534 0.406 -179.7388 -179.7448 0.1104 0.0116 179.9004 -179.8773 0.0116 0.0511 179.9023 -179.8016 0.0495 -0.2641 179.8855 179.8476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0521591613 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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8.321606 5.113058 3.294056 1.155060 7.655079 7.159915 7.200654 8.877149 7.973848 9.549472 9.142617 5.037322 8.248946 6.048253 4.204257 3.218326 2.454969 1.427061 3.726099 2.455352 4.216881 3.725771 4.301974 10.486552 3.977719 0.000000 4.526521 8.874646 2.749118 4.344292 4.045391 5.699589 7.881821 8.859972 2.142383 3.370654 2.705287 1.082920 3.863741 2.146956 3.393855 5.520700 3.024804 3.776800 6.644283 7.720717 10.000767 10.281633 11.051236 11.573378 12.252328 12.491540 6.922112 3.860485 5.711723 9.433384 0.000000 2.635893 6.252740 5.679009 4.818150 6.870970 2.823449 4.940553 7.891472 3.409143 2.138341 4.655935 3.862333 1.081722 3.399937 2.160062 2.985598 5.766275 5.183837 4.200685 4.999106 7.256488 8.014944 7.825209 9.191416 9.021515 9.643773 3.937405 6.980805 5.917952 7.840376 4.945154 0.000000 5.244861 9.698523 4.680075 5.836260 6.372631 5.944224 8.323151 10.144941 3.411536 3.848941 4.658406 2.145342 3.393281 1.083884 2.154723 6.116026 5.235590 5.678190 7.444689 8.409495 10.748888 11.167031 11.609412 12.385797 12.778457 13.137684 7.149860 5.711732 7.223729 10.534427 2.470753 4.301182 0.000000 4.557013 8.619357 5.861622 6.031827 7.498708 4.805965 7.103270 9.747689 3.901742 3.382491 5.385859 3.396171 2.145099 2.157426 1.083808 5.162833 6.293728 6.221679 6.497605 7.311585 9.587946 10.202431 10.215373 11.349331 11.355766 11.881249 5.910919 7.047300 7.319199 9.868455 4.292653 2.490747 2.489215 0.000000 3.902307 6.063619 3.890963 2.075159 2.428945 4.995990 5.981810 5.282609 3.474449 4.175229 2.115619 4.504122 5.533188 5.780972 6.214780 4.298717 2.559193 1.087477 4.521563 5.400478 7.124015 7.132326 8.398186 8.438250 9.519810 9.539293 5.739174 4.838360 2.506654 6.042482 4.522485 6.210042 6.618063 7.284238 0.000000 2.585975 2.611888 5.996304 3.850776 5.698986 3.376226 3.376243 4.778402 4.726560 3.979325 4.484055 6.102021 4.886790 6.739028 6.223486 2.173221 5.304759 4.071185 1.079940 2.169271 3.993033 4.818226 4.857035 6.188514 6.209898 6.777425 3.750342 7.048788 4.010014 4.619072 6.826006 4.753416 7.821615 7.016618 4.397441 0.000000 6.591660 2.584851 10.611552 7.564659 10.297503 5.740805 3.769698 5.628585 8.893813 7.815936 8.924323 10.142395 8.152079 10.416123 9.499942 5.501638 9.926874 8.303613 4.436486 3.432232 2.129384 3.393698 1.082574 3.875784 2.166627 3.409602 4.946859 11.703508 7.137756 4.582949 11.011083 7.492261 11.457591 9.934984 8.605866 4.675473 0.000000 8.548849 4.564914 12.002667 7.678774 10.982577 7.160796 4.955351 3.477833 10.161547 9.544505 9.819470 11.332094 10.172182 11.870053 11.332312 7.316178 10.907981 8.678124 6.472865 5.221697 3.397500 2.148278 3.876176 1.082840 3.397589 2.154640 6.047671 13.144694 6.514248 2.666483 11.934238 9.875611 12.827785 11.927876 8.684640 6.932483 4.958461 0.000000 8.837550 4.526030 12.887538 9.374602 12.410377 7.614522 5.349388 6.455547 11.034459 9.991072 11.034891 12.248368 10.279892 12.496385 11.573154 7.631006 12.104005 10.260381 6.639156 5.413183 3.382454 3.873458 2.145464 3.392849 1.083629 2.152724 6.547375 14.012717 8.698511 5.300496 13.096886 9.602844 13.507016 11.948924 10.499309 6.977589 2.495078 4.295128 0.000000 9.637540 5.251286 13.481405 9.417334 12.698062 8.191261 5.811123 5.643780 11.565674 10.713011 11.405656 12.755538 11.141090 13.124946 12.367032 8.356452 12.516366 10.411023 7.427969 6.085963 3.868199 3.399690 3.400815 2.144425 2.154384 1.083052 6.991567 14.635327 8.446730 4.597274 13.491266 10.623724 14.105499 12.824917 10.528706 7.860365 4.308589 2.481343 2.483602 0.000000 4.379601 4.375971 8.285653 4.502107 8.384471 2.057278 2.059859 5.029052 5.663600 4.717967 6.209118 6.458194 4.714449 6.457089 5.651226 3.232547 7.657232 5.709528 3.756126 3.224945 4.632790 4.867524 5.306596 5.711581 6.085761 6.266163 1.085671 9.694418 4.557608 4.786699 7.318744 4.327075 7.313508 6.006934 6.489747 4.836009 5.520025 6.201987 6.813003 7.096891 0.000000 5.757052 9.303547 2.087557 6.215007 2.641501 7.948701 9.500026 9.824951 4.730925 5.597397 4.030385 5.052382 6.566135 6.108098 6.792751 6.966208 2.666323 4.947777 7.338864 8.670310 10.640492 11.119620 11.626210 12.513089 12.954289 13.362266 9.107207 1.091528 7.204373 10.342792 4.770365 7.344893 6.617297 7.714671 4.882563 6.787865 11.424481 12.990108 13.751240 14.427626 9.943720 0.000000 6.049558 10.182602 2.020103 6.718731 3.698579 8.150602 10.025545 10.784322 4.574575 5.498847 4.369004 4.410960 6.165905 5.215435 6.042917 7.357422 3.240396 5.568063 8.012918 9.362066 11.519356 12.038199 12.469023 13.433682 13.810746 14.256699 9.416132 1.088235 7.921965 11.287626 4.038735 7.023576 5.491646 6.837894 5.784472 7.635670 12.223168 13.928361 14.582881 15.326007 10.135361 1.792451 0.000000 6.359160 10.153582 2.088461 6.240042 2.630412 8.313065 10.043840 10.180668 4.712362 5.888181 4.034435 4.647314 6.805421 5.757991 6.750130 7.540603 2.661269 4.978911 8.116543 9.388403 11.432512 11.757576 12.517596 13.129641 13.802798 14.085427 9.494554 1.091648 7.280983 10.836752 4.009787 7.743928 6.056453 7.667814 4.934017 7.746466 12.417748 13.502216 14.661394 15.130371 10.204602 1.775940 1.793369 0.000000 4.855321 5.564468 6.156020 2.092862 4.867052 4.736805 5.104320 3.522632 4.835035 5.192868 3.979513 5.773311 6.334206 6.811835 7.059445 4.561046 4.896661 2.668690 4.686277 4.940458 6.218566 5.796169 7.584913 6.910379 8.454473 8.162268 4.964624 7.232089 1.093251 4.497620 5.910514 6.832412 7.623705 8.014472 2.500141 4.980421 8.073609 6.925677 9.506820 9.038693 5.461976 7.367150 8.124572 7.255629 0.000000 3.907677 3.907210 6.086139 2.089826 4.937906 3.930313 3.913381 2.754954 4.721512 4.695216 3.934335 5.949720 5.870729 6.915132 6.883044 3.426686 4.888256 2.683048 3.140653 3.412224 4.728757 4.561487 6.076400 5.840560 7.074919 6.977048 4.087462 7.183331 1.091078 3.441382 6.323153 6.163508 7.876773 7.825152 2.608536 3.326399 6.475119 6.087167 8.099064 7.944512 4.855458 7.128829 8.040017 7.445766 1.790932 0.000000 4.199327 4.428015 6.722252 2.032146 5.907088 3.339382 3.472890 2.856713 4.762797 4.652690 4.380771 5.771168 5.566940 6.526923 6.439265 3.484905 5.626506 3.237040 3.661498 3.613191 4.973689 4.631658 6.275447 5.749570 7.129516 6.905846 3.293515 7.976710 1.086435 3.528203 6.202141 5.834856 7.411992 7.273186 3.555220 4.290518 6.764874 5.886470 8.150650 7.798333 3.727444 8.138171 8.741052 8.195647 1.782468 1.774106 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:-1.3528,.8777,.8924;3.1745,-.213,1.3165;-5.2114,-1.0997,.9985;-1.1507,-.9398,-1.3607;-4.15,-3.0273,.5204;.1917,1.8136,-.5778;2.498,1.2408,-.3622;3.1506,-2.3021,-1.5792;-3.3868,.5231,-.3124;-2.4362,1.4169,.1898;-3.2046,-.9466,-.215;-4.5271,1.0735,-.9153;-2.6,2.795,.1123;-4.7019,2.4481,-1.0139;-3.7361,3.3132,-.4976;-.0874,1.023,.4586;-4.2024,-1.8155,.4481;-2.1237,-1.5838,-.7149;.8908,.3097,1.1523;2.1808,.47,.6729;4.4719,-.131,.8383;4.8685,-.8757,-.2825;5.3935,.6271,1.5436;6.2086,-.8349,-.6928;6.7233,.6568,1.1297;7.1308,-.0707,.0115;1.4709,1.8751,-.932;-6.2202,-1.8656,1.6771;.0063,-1.7151,-1.7214;3.9174,-1.6629,-.9982;-5.2823,.4015,-1.3035;-1.8358,3.4423,.5214;-5.5907,2.8458,-1.4899;-3.8674,4.3868,-.5671;-2.0291,-2.6616,-.6056;.653,-.333,1.987;5.0551,1.1854,2.4071;6.5113,-1.4073,-1.5607;7.4415,1.2515,1.6818;8.1649,-.0446,-.3095;1.7095,2.5119,-1.7783;-5.7836,-2.4247,2.5068;-6.9401,-1.1362,2.043;-6.6969,-2.5676,.9904;-.2715,-2.5426,-2.3797;.5075,-2.0959,-.8301;.6763,-1.039,-2.245; 0.3550111 0.0773897 0.0704265 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= 777 774 774 776 777 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= 759 1.00D-06 EigRej= 8.71D-07 NBFU= 759 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= 774 773 773 774 774 MxSgAt= 47 MxSgA2= 47. 1 1.53562708e+00 1.08559877e+00 5.08778907e-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 0.000007834 -0.009254581 -0.009437142 0.000208038 -0.010563866 -0.009996104 -0.007563571 -0.006189535 0.009797425 0.000253118 0.000870386 0.010326439 0.002316842 0.001757028 -0.016270638 -0.009683061 0.004698135 0.006023612 0.009750792 0.004658280 0.005545746 -0.005925499 0.004908201 -0.004809149 -0.000769735 -0.000084209 -0.002041712 -0.006513225 0.002615215 0.004102949 -0.001612166 -0.000546819 0.000638885 -0.003913903 0.003310082 -0.002256447 0.002128815 -0.003661357 0.003455621 -0.004758440 0.001431998 0.001324073 -0.001583077 -0.001071306 0.005184560 0.007171382 -0.002481413 -0.001924258 0.007446866 0.006741238 0.007195803 -0.001583241 -0.001840728 -0.009689959 -0.000263987 -0.003001001 -0.003817798 -0.007107504 -0.002667675 -0.002640530 0.006851746 0.001063230 0.003627809 -0.003054455 0.004253020 -0.004589291 -0.000423902 -0.005372793 0.000889740 0.003069643 0.005376116 -0.000222279 0.003220012 -0.003247102 0.003298908 0.004445398 0.001949104 0.001238504 -0.000362335 0.006755505 0.008011441 -0.008045376 -0.006682346 -0.007348646 0.010167047 0.006193922 -0.002513234 0.004483569 -0.002583342 0.003220360 -0.000468108 -0.000177317 -0.001505682 0.001654083 0.000053830 -0.000690784 -0.001466455 0.000540566 0.000523259 -0.000469739 -0.000295010 0.001497199 0.000058895 -0.000109642 0.000113068 -0.000012661 0.000193514 0.000056288 -0.001423094 -0.000451501 -0.000375667 0.000032430 0.001005108 -0.000451881 0.000934058 -0.000922736 0.000845494 0.001337554 0.000571607 0.000500870 0.000070466 0.001109301 0.001226414 0.002477111 0.000451397 -0.000148381 -0.000723239 -0.000558752 0.001654675 0.001058708 0.002433640 -0.000064200 -0.001444214 0.000725190 -0.000919181 -0.000025088 -0.001809050 0.000023584 0.000051669 -0.000093530 0.001390235 0.016270638 0.004356475 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1389.33695630973 -1389.33695932835 -0.000003018617 -1389.33695929570 0.000000032653 -1389.33695936679 -0.000000071095 -1389.33695937135 -0.000000004560 -1389.33695937231 -0.000000000954 -1389.33695937259 -0.000000000281 -1389.33695937253 0.000000000061 -1389.33695937237 0.000000000161 -1389.33695937232 0.000000000044 -1389.33695937 10 1.383862662775e+03 -8.782721086749e+03 3.239189680524e+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) PT88217.100S 2022-04-25T18:33:05.000 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 0.114218 0.058394 -0.058739 0.028018 -0.311939 0.103378 0.046655 -0.161918 0.620736 -0.191539 0.144836 -0.400307 0.230574 -0.312375 0.010538 -0.780479 -0.048200 -0.306470 -0.216149 -0.607780 -1.117035 2.294600 0.631826 -0.519109 -0.267597 0.068906 0.209256 -0.191043 -0.213593 -1.289871 0.122545 0.130704 0.122942 0.123804 0.147882 0.147949 0.133565 0.142155 0.140163 0.137260 0.132954 0.156528 0.150841 0.158034 0.147186 0.163388 0.174306 -0.00000 -19.19856 -19.18186 -19.17228 -19.16232 -19.09908 -14.32963 -14.32862 -14.32410 -10.30025 -10.29702 -10.29674 -10.27770 -10.25912 -10.24624 -10.24065 -10.24047 -10.22826 -10.22564 -10.22053 -10.21917 -10.21450 -10.20972 -10.20865 -10.19693 -10.19272 -10.18461 -10.17897 -10.17838 -10.17728 -10.17512 -1.12672 -1.11090 -1.10204 -1.08863 -1.01180 -1.00185 -0.93186 -0.90886 -0.89606 -0.86962 -0.82118 -0.81546 -0.80565 -0.78557 -0.75405 -0.75172 -0.73701 -0.70202 -0.69514 -0.68624 -0.67262 -0.65078 -0.62857 -0.62052 -0.60572 -0.59029 -0.57130 -0.56507 -0.55678 -0.54024 -0.52465 -0.51741 -0.51166 -0.50482 -0.49485 -0.49195 -0.49035 -0.48281 -0.47931 -0.47266 -0.47143 -0.46671 -0.46393 -0.45567 -0.44219 -0.43940 -0.42877 -0.41818 -0.41676 -0.41458 -0.40910 -0.40291 -0.40085 -0.39609 -0.38589 -0.37782 -0.37397 -0.36921 -0.36429 -0.36229 -0.35802 -0.35398 -0.35214 -0.34606 -0.32389 -0.30370 -0.29739 -0.29128 -0.28987 -0.28454 -0.27967 -0.27483 -0.26307 -0.24828 -0.23009 -0.07473 -0.04980 -0.04411 -0.04061 -0.03153 -0.01430 -0.00949 -0.00823 0.00351 0.00811 0.01063 0.01158 0.01472 0.02312 0.02407 0.02868 0.03338 0.03526 0.04091 0.04155 0.04376 0.04625 0.05000 0.05046 0.05516 0.05715 0.06187 0.06472 0.06706 0.06813 0.07282 0.07590 0.07972 0.08116 0.08452 0.08616 0.09250 0.09534 0.09828 0.10124 0.10490 0.10780 0.10945 0.11183 0.11324 0.11855 0.12048 0.12386 0.12516 0.12689 0.12888 0.13370 0.13464 0.13967 0.14126 0.14425 0.14533 0.14648 0.14915 0.14968 0.15686 0.15899 0.16311 0.16631 0.16777 0.17113 0.17320 0.17474 0.17544 0.17745 0.17893 0.18405 0.18449 0.18671 0.18704 0.18818 0.19258 0.19315 0.19636 0.20115 0.20307 0.20376 0.20518 0.20719 0.21022 0.21092 0.21254 0.21404 0.21798 0.21892 0.22062 0.22634 0.22692 0.22860 0.23225 0.23438 0.23635 0.23813 0.24046 0.24150 0.24531 0.24914 0.25103 0.25346 0.25632 0.25834 0.26057 0.26273 0.26781 0.26871 0.27100 0.27514 0.27751 0.28012 0.28296 0.28373 0.28718 0.28784 0.28964 0.29396 0.29718 0.30037 0.30242 0.30329 0.30460 0.30777 0.31299 0.31601 0.31809 0.31954 0.32294 0.32400 0.32557 0.32817 0.33062 0.33580 0.34000 0.34178 0.34389 0.34619 0.35067 0.35538 0.35785 0.36177 0.36561 0.36824 0.37362 0.37713 0.37891 0.38308 0.38621 0.38910 0.39132 0.39591 0.39716 0.40558 0.41006 0.41512 0.42384 0.42848 0.43573 0.43814 0.44198 0.45043 0.45177 0.45674 0.45945 0.46287 0.46659 0.47995 0.48356 0.49114 0.49651 0.50061 0.51047 0.51483 0.51836 0.51979 0.52644 0.53199 0.53430 0.54260 0.54634 0.54691 0.55888 0.56349 0.56531 0.56898 0.57425 0.57806 0.58169 0.58378 0.59381 0.59895 0.60249 0.60738 0.60923 0.61559 0.61822 0.62902 0.63773 0.64051 0.64490 0.64875 0.65319 0.65772 0.66120 0.66591 0.66907 0.67555 0.67684 0.68286 0.68620 0.68738 0.69129 0.69454 0.69778 0.69888 0.70612 0.70702 0.71333 0.71592 0.72207 0.72935 0.72991 0.73325 0.73843 0.74077 0.74537 0.74750 0.75272 0.75733 0.76159 0.76446 0.76751 0.77011 0.77535 0.77785 0.78834 0.79525 0.79806 0.80924 0.81191 0.81628 0.82020 0.82413 0.82748 0.83140 0.83730 0.84072 0.84595 0.85167 0.86093 0.86726 0.87606 0.88142 0.89253 0.90327 0.91346 0.91832 0.92166 0.92930 0.93267 0.93839 0.94316 0.94987 0.95282 0.95813 0.96569 0.97181 0.97509 0.98319 0.98663 0.99879 1.00192 1.00513 1.01889 1.02070 1.02455 1.02892 1.03893 1.04504 1.04920 1.05391 1.05654 1.06787 1.07054 1.07252 1.07378 1.08585 1.08904 1.09355 1.09564 1.09893 1.10606 1.11277 1.12146 1.13152 1.13557 1.14345 1.14853 1.15106 1.16209 1.16506 1.16734 1.17523 1.18963 1.19775 1.20167 1.21650 1.22489 1.22800 1.23259 1.25547 1.25757 1.27685 1.28558 1.29469 1.30500 1.31417 1.31666 1.32798 1.33925 1.34659 1.36402 1.37233 1.37924 1.38885 1.39893 1.41495 1.42001 1.42221 1.43601 1.43974 1.44324 1.45693 1.46761 1.46867 1.47229 1.48210 1.49311 1.49723 1.50842 1.51581 1.52752 1.53093 1.53676 1.54127 1.54389 1.54524 1.55702 1.55779 1.56232 1.56867 1.57551 1.58143 1.58329 1.59342 1.60624 1.61124 1.62032 1.62421 1.62915 1.64000 1.64704 1.64861 1.65347 1.65957 1.67481 1.67931 1.68496 1.69513 1.70085 1.70980 1.71782 1.72015 1.72733 1.73254 1.73707 1.74715 1.74856 1.75322 1.76092 1.76388 1.77033 1.77596 1.78864 1.79685 1.80431 1.80714 1.81113 1.82211 1.83533 1.84290 1.84974 1.85620 1.87143 1.88099 1.88793 1.89391 1.89803 1.90241 1.91102 1.91222 1.92057 1.93581 1.93659 1.94375 1.94744 1.95363 1.96875 1.98138 1.99173 1.99612 1.99905 2.00741 2.00920 2.02054 2.02564 2.03114 2.03477 2.04489 2.05300 2.05619 2.06796 2.07508 2.08954 2.09650 2.10918 2.11414 2.12470 2.13465 2.14934 2.15112 2.15940 2.17463 2.18738 2.21099 2.21512 2.21987 2.22884 2.23555 2.24705 2.25921 2.29369 2.30009 2.30126 2.31736 2.32876 2.34451 2.35491 2.37698 2.38341 2.39835 2.40568 2.41290 2.42710 2.43193 2.44600 2.45668 2.47583 2.48060 2.48704 2.50659 2.51488 2.53298 2.54186 2.55505 2.55793 2.56587 2.57746 2.60639 2.62148 2.62845 2.63637 2.65362 2.65761 2.66987 2.67712 2.68066 2.68382 2.69170 2.70076 2.70424 2.70583 2.71003 2.71305 2.72454 2.73241 2.74703 2.75034 2.75524 2.76474 2.76950 2.78052 2.79216 2.79361 2.80052 2.80161 2.81033 2.81667 2.81965 2.82576 2.82932 2.83423 2.85148 2.85399 2.86916 2.87196 2.87702 2.88567 2.88942 2.89517 2.90395 2.90711 2.91484 2.92830 2.94225 2.95344 2.97523 2.98287 2.98982 3.00245 3.00984 3.01947 3.02917 3.04909 3.06550 3.07450 3.07898 3.09694 3.10084 3.11149 3.11903 3.11994 3.12923 3.13444 3.13964 3.15513 3.16497 3.18071 3.19208 3.21132 3.22579 3.23151 3.23977 3.25917 3.29547 3.31066 3.31949 3.32734 3.35997 3.36076 3.37671 3.38085 3.39582 3.39789 3.40243 3.41901 3.44840 3.46349 3.51312 3.53374 3.55111 3.57918 3.58569 3.59256 3.59853 3.62265 3.65247 3.68020 3.71552 3.73746 3.74015 3.77798 3.79485 3.82447 3.83796 3.85486 3.87221 3.89150 3.96420 3.97583 3.98211 4.00544 4.01242 4.03579 4.04148 4.07179 4.07696 4.09246 4.11054 4.11707 4.13706 4.15050 4.17502 4.19075 4.19776 4.26054 4.30516 4.35908 4.43663 4.46251 4.60101 4.65137 4.81128 4.85110 4.91203 5.02444 5.08920 5.10234 5.14436 5.18023 5.24053 5.26516 5.40964 5.43441 5.44316 5.47043 5.65317 5.81226 5.87234 5.87784 5.99754 23.54359 23.62022 23.74093 23.76738 23.87368 23.91015 23.92194 23.92489 23.93521 23.94400 23.95199 23.95565 23.97934 24.01769 24.05387 24.06535 24.09875 24.10336 24.15862 24.18139 24.20496 24.46442 35.64206 35.69152 35.89414 49.91466 49.94152 49.96454 50.00101 50.05345 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 0.096352 0.054725 -0.077616 0.018530 -0.306867 0.095552 0.052835 -0.152949 0.615445 -0.147326 0.179025 -0.378640 0.221464 -0.335163 -0.006475 -0.828523 -0.102645 -0.331749 -0.121749 -0.610759 -1.120295 2.318593 0.626569 -0.534693 -0.272615 0.064275 0.192246 -0.182330 -0.209863 -1.285479 0.126576 0.133524 0.124926 0.126189 0.151341 0.150327 0.136411 0.144220 0.142385 0.139199 0.136647 0.157421 0.151479 0.159334 0.151724 0.162612 0.175810 -0.00000 1.58968091e+00 1.04903353e+00 4.80594889e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0406 2.6664 1.2216 4.9928 -128.3054 -179.1483 -169.8701 0.0551 3.4959 1.3421 30.8025 -20.0403 -10.7621 0.0551 3.4959 1.3421 138.1119 59.8845 20.1157 -10.1020 31.3422 27.5552 -11.5828 -5.1538 3.0703 22.5488 -12998.3859 -2970.3830 -1196.8980 247.7769 -118.2247 -95.6163 -14.5978 -49.6810 -10.8983 -3289.8607 -2761.1105 -682.8934 18.5405 51.1686 129.7902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR Optimization azoxystrobin_E CONF13 gas 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 CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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/gas/CONF13/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 1.3993 1.3456 1.3667 1.3851 1.354 1.437 1.3337 1.4386 1.2151 1.3331 1.3288 1.3289 1.3349 1.1551 1.3981 1.4841 1.4023 1.39 1.48 1.3506 1.3891 1.0829 1.3897 1.0817 1.3956 1.0839 1.0838 1.3953 1.0875 1.3855 1.0799 1.4029 1.3862 1.4021 1.4271 1.393 1.0826 1.3895 1.0828 1.3948 1.0836 1.0831 1.0857 1.0915 1.0882 1.0916 1.0933 1.0911 1.0864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 121.6439 119.2658 115.6792 116.6119 115.8639 115.1197 121.736 117.1525 121.1114 117.4163 120.083 122.2541 121.8745 122.7622 115.3627 121.414 118.5269 120.0583 119.3711 119.2697 121.3574 120.0011 119.8308 120.1679 119.8022 119.768 120.4296 120.7694 116.3478 122.8827 122.3576 111.9696 125.67 122.3668 117.625 120.0056 114.9351 122.2835 122.7707 118.8866 117.143 123.9705 120.6087 118.6489 120.5892 119.2421 120.3371 120.4207 119.6789 118.6883 121.6327 120.1375 119.0964 120.766 120.398 119.5364 120.0655 119.9513 119.7811 120.2674 127.2234 116.5156 116.261 110.5584 105.422 110.6246 110.6342 108.872 110.71 110.7648 110.6529 106.3431 110.1496 109.7227 109.123 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 180.2029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0068 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 40 117.6822 -67.8942 7.5381 -172.6054 -2.8356 177.1987 -78.1423 106.3302 0.0442 -179.3717 60.7709 -179.6327 -59.9107 173.8487 -6.7404 60.0011 -62.4528 179.1639 -179.3572 0.7959 -0.3499 179.6863 -179.8422 0.121 -0.098 179.8659 -5.2721 -179.5661 174.7002 0.4063 123.1532 -56.5455 -56.8181 123.4832 0.2494 -179.4252 -179.7781 0.5473 -174.9437 5.5438 -0.7979 179.6897 -3.7236 176.8837 175.996 -3.3967 -1.4924 179.1103 178.7907 -0.6065 -0.5041 179.6615 179.1656 -0.6688 0.5272 -179.6192 -179.9709 -0.1172 0.1066 -179.746 179.9405 0.0878 179.3794 0.5383 -0.7674 -179.6085 -179.7546 0.2817 -0.9197 179.1165 -176.1023 4.0483 -0.6619 179.4888 175.983 -4.1249 0.4545 -179.6534 0.406 -179.7388 -179.7448 0.1104 0.0116 179.9004 -179.8773 0.0116 0.0511 179.9023 -179.8016 0.0495 -0.2641 179.8855 179.8476 -0.0028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00244 0.00293 0.00461 0.00508 0.00822 0.00901 0.01252 0.01376 0.01602 0.01669 0.01684 0.01740 0.01747 0.01773 0.01834 0.01994 0.02034 0.02090 0.02112 0.02341 0.02358 0.02433 0.02451 0.02585 0.02685 0.02738 0.02769 0.02867 0.02885 0.02901 0.02974 0.03177 0.03501 0.04266 0.04849 0.06039 0.06695 0.07157 0.08035 0.08311 0.08447 0.08531 0.08652 0.09240 0.09936 0.10703 0.10969 0.11033 0.11417 0.11583 0.12179 0.12248 0.12272 0.12353 0.12472 0.12731 0.13300 0.13451 0.17464 0.17502 0.17828 0.17971 0.18188 0.18422 0.18476 0.18536 0.18614 0.18779 0.19256 0.19338 0.19376 0.19569 0.20339 0.20540 0.21811 0.22366 0.22692 0.23375 0.23698 0.23997 0.24595 0.25294 0.26688 0.27712 0.28787 0.30139 0.31647 0.32641 0.33157 0.33517 0.33534 0.33603 0.34028 0.34496 0.34707 0.35004 0.35116 0.35212 0.35365 0.35579 0.35669 0.35821 0.35861 0.35952 0.36110 0.36256 0.36332 0.36489 0.36754 0.36860 0.37543 0.39745 0.40687 0.41153 0.42035 0.42429 0.44304 0.44995 0.45101 0.45654 0.46339 0.46695 0.46813 0.47449 0.50670 0.50732 0.51017 0.53462 0.54127 0.55007 0.59566 0.62362 0.80454 0.81612 1.22986 Angle between quadratic step and forces= 71.18 degrees. 1 2 0.00075778 0.00000051 0.00000046 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 2.64428 2.54276 2.58277 2.61755 2.55869 2.71547 2.52028 2.71862 2.29615 2.51917 2.51101 2.51134 2.52254 2.18275 2.64210 2.80457 2.65006 2.62672 2.79675 2.55233 2.62510 2.04642 2.62613 2.04416 2.63729 2.04824 2.04810 2.63679 2.05503 2.61825 2.04079 2.65103 2.61953 2.64963 2.69675 2.63240 2.04577 2.62573 2.04627 2.63582 2.04776 2.04667 2.05162 2.06269 2.05647 2.06292 2.06594 2.06184 2.05307 2.12309 2.08158 2.01898 2.03526 2.02221 2.00922 2.12469 2.04470 2.11379 2.04930 2.09584 2.13374 2.12711 2.14260 2.01346 2.11907 2.06868 2.09541 2.08342 2.08165 2.11809 2.09441 2.09144 2.09733 2.09094 2.09035 2.10189 2.10782 2.03065 2.14471 2.13554 1.95424 2.19335 2.13570 2.05294 2.09449 2.00600 2.13425 2.14275 2.07496 2.04453 2.16369 2.10502 2.07081 2.10468 2.08117 2.10028 2.10174 2.08879 2.07150 2.12289 2.09679 2.07862 2.10776 2.10134 2.08630 2.09554 2.09355 2.09058 2.09906 2.22047 2.03358 2.02914 1.92961 1.83996 1.93076 1.93093 1.90017 1.93225 1.93321 1.93126 1.85604 1.92247 1.91502 1.90456 3.14513 3.14171 2.05394 -1.18498 0.13156 -3.01253 -0.04949 3.09270 -1.36384 1.85581 0.00077 -3.13063 1.06065 -3.13518 -1.04564 3.03423 -0.11764 1.04722 -1.09001 3.12700 -3.13037 0.01389 -0.00611 3.13612 -3.13884 0.00211 -0.00171 3.13925 -0.09202 -3.13402 3.04909 0.00709 2.14943 -0.98691 -0.99166 2.15519 0.00435 -3.13156 -3.13772 0.00955 -3.05334 0.09676 -0.01393 3.13618 -0.06499 3.08720 3.07171 -0.05928 -0.02605 3.12606 3.12049 -0.01059 -0.00880 3.13568 3.12703 -0.01167 0.00920 -3.13495 -3.14108 -0.00205 0.00186 -3.13716 3.14055 0.00153 3.13076 0.00939 -0.01339 -3.13476 -3.13731 0.00492 -0.01605 3.12617 -3.07357 0.07066 -0.01155 3.13267 3.07148 -0.07199 0.00793 -3.13554 0.00709 -3.13703 -3.13714 0.00193 0.00020 3.13985 -3.13945 0.00020 0.00089 3.13989 -3.13813 0.00086 -0.00461 3.13959 3.13893 -0.00005 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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:-1.3528,.8777,.8924;3.1745,-.213,1.3165;-5.2114,-1.0997,.9985;-1.1507,-.9398,-1.3607;-4.15,-3.0273,.5204;.1917,1.8136,-.5778;2.498,1.2408,-.3622;3.1506,-2.3021,-1.5792;-3.3868,.5231,-.3124;-2.4362,1.4169,.1898;-3.2046,-.9466,-.215;-4.5271,1.0735,-.9153;-2.6,2.795,.1123;-4.7019,2.4481,-1.0139;-3.7361,3.3132,-.4976;-.0874,1.023,.4586;-4.2024,-1.8155,.4481;-2.1237,-1.5838,-.7149;.8908,.3097,1.1523;2.1808,.47,.6729;4.4719,-.131,.8383;4.8685,-.8757,-.2825;5.3935,.6271,1.5436;6.2086,-.8349,-.6928;6.7233,.6568,1.1297;7.1308,-.0707,.0115;1.4709,1.8751,-.932;-6.2202,-1.8656,1.6771;.0063,-1.7151,-1.7214;3.9174,-1.6629,-.9982;-5.2823,.4015,-1.3035;-1.8358,3.4423,.5214;-5.5907,2.8458,-1.4899;-3.8674,4.3868,-.5671;-2.0291,-2.6616,-.6056;.653,-.333,1.987;5.0551,1.1854,2.4071;6.5113,-1.4073,-1.5607;7.4415,1.2515,1.6818;8.1649,-.0446,-.3095;1.7095,2.5119,-1.7783;-5.7836,-2.4247,2.5068;-6.9401,-1.1362,2.043;-6.6969,-2.5676,.9904;-.2715,-2.5426,-2.3797;.5075,-2.0959,-.8301;.6763,-1.039,-2.245; 0.3550111 0.0773897 0.0704265 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= 759 1.00D-06 EigRej= 8.71D-07 NBFU= 759 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= 774 773 773 774 774 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.33695937240 -1389.33695937241 -0.000000000015 -1389.33695937 2 1.383862663071e+03 -8.782721087664e+03 3.239189681143e+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 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. 14672 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= 700000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 68.74% of shell-pairs survive, threshold= 0.20 IRatSp=69. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 4.30D+02 6.50D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 1.06D+02 1.70D+00. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.77D+00 1.13D-01. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 9.47D-03 1.52D-02. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 2.79D-05 4.23D-04. 134 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 4.65D-08 1.30D-05. 68 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 7.48D-11 6.61D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 1.03D-13 2.68D-08. 2 vectors produced by pass 8 Test12= 6.87D-14 1.00D-09 XBig12= 1.58D-16 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 912 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.427 -3.131 270.273 1.890 10.572 218.424 550.423 9.501 436.942 8.120 20.353 377.930 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75130.100S 2022-04-25T21:09:52.000 -19.19856 -19.18186 -19.17228 -19.16232 -19.09908 -14.32963 -14.32862 -14.32410 -10.30025 -10.29702 -10.29674 -10.27770 -10.25912 -10.24624 -10.24065 -10.24047 -10.22826 -10.22564 -10.22053 -10.21917 -10.21450 -10.20972 -10.20865 -10.19693 -10.19272 -10.18461 -10.17897 -10.17838 -10.17728 -10.17512 -1.12672 -1.11090 -1.10204 -1.08863 -1.01180 -1.00185 -0.93186 -0.90886 -0.89606 -0.86962 -0.82118 -0.81546 -0.80565 -0.78557 -0.75405 -0.75172 -0.73701 -0.70202 -0.69514 -0.68624 -0.67262 -0.65078 -0.62857 -0.62052 -0.60572 -0.59029 -0.57130 -0.56507 -0.55678 -0.54024 -0.52465 -0.51741 -0.51166 -0.50482 -0.49485 -0.49195 -0.49035 -0.48281 -0.47931 -0.47266 -0.47143 -0.46671 -0.46393 -0.45567 -0.44219 -0.43940 -0.42877 -0.41818 -0.41676 -0.41458 -0.40910 -0.40291 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2.62845 2.63637 2.65362 2.65761 2.66987 2.67712 2.68066 2.68382 2.69170 2.70076 2.70424 2.70583 2.71003 2.71305 2.72454 2.73241 2.74703 2.75034 2.75524 2.76474 2.76950 2.78052 2.79216 2.79361 2.80052 2.80161 2.81033 2.81667 2.81965 2.82576 2.82932 2.83423 2.85148 2.85399 2.86916 2.87196 2.87702 2.88567 2.88942 2.89517 2.90395 2.90711 2.91484 2.92830 2.94225 2.95344 2.97523 2.98287 2.98982 3.00245 3.00984 3.01947 3.02917 3.04909 3.06550 3.07450 3.07898 3.09694 3.10084 3.11149 3.11903 3.11994 3.12923 3.13444 3.13964 3.15513 3.16497 3.18071 3.19208 3.21132 3.22579 3.23151 3.23977 3.25917 3.29547 3.31066 3.31949 3.32734 3.35997 3.36076 3.37671 3.38085 3.39582 3.39789 3.40243 3.41901 3.44840 3.46349 3.51312 3.53374 3.55111 3.57918 3.58569 3.59256 3.59853 3.62265 3.65247 3.68020 3.71552 3.73746 3.74015 3.77798 3.79485 3.82447 3.83796 3.85486 3.87221 3.89150 3.96420 3.97583 3.98211 4.00544 4.01242 4.03579 4.04148 4.07179 4.07696 4.09246 4.11054 4.11707 4.13706 4.15050 4.17502 4.19075 4.19776 4.26054 4.30516 4.35908 4.43663 4.46251 4.60101 4.65137 4.81128 4.85110 4.91203 5.02444 5.08920 5.10234 5.14436 5.18023 5.24053 5.26516 5.40964 5.43441 5.44316 5.47043 5.65317 5.81226 5.87234 5.87784 5.99754 23.54359 23.62022 23.74093 23.76738 23.87368 23.91015 23.92194 23.92489 23.93521 23.94400 23.95199 23.95565 23.97934 24.01769 24.05387 24.06535 24.09875 24.10336 24.15862 24.18139 24.20496 24.46442 35.64206 35.69152 35.89414 49.91466 49.94152 49.96454 50.00101 50.05345 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 0.096352 0.054725 -0.077616 0.018530 -0.306867 0.095552 0.052835 -0.152949 0.615445 -0.147326 0.179025 -0.378640 0.221464 -0.335163 -0.006475 -0.828523 -0.102645 -0.331749 -0.121749 -0.610759 -1.120295 2.318593 0.626569 -0.534694 -0.272615 0.064275 0.192246 -0.182330 -0.209863 -1.285479 0.126576 0.133524 0.124926 0.126189 0.151341 0.150327 0.136411 0.144220 0.142385 0.139199 0.136647 0.157421 0.151479 0.159334 0.151724 0.162612 0.175810 -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 0.096352 0.054725 -0.077616 0.018530 -0.306867 0.095552 0.052835 -0.152949 0.615445 -0.147326 0.179025 -0.252063 0.354988 -0.210237 0.119714 -0.828523 -0.102645 -0.180408 0.028578 -0.610759 -1.120295 2.318593 0.762980 -0.390474 -0.130230 0.203474 0.328893 0.285904 0.280283 -1.285479 0.00000 1.58968098e+00 1.04903347e+00 4.80595101e-01 4.17426897e+02 -3.13143950e+00 2.70272783e+02 1.88997075e+00 1.05716521e+01 2.18423713e+02 -0.8675 -0.0005 -0.0001 0.0007 1.6779 2.8657 19.4929 27.0248 33.8942 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 19.4916 27.0239 33.8937 43.0401 52.8832 54.2898 62.5607 73.0690 83.2982 97.0990 113.2548 120.2599 128.0084 140.3026 150.1968 167.9791 174.5932 178.3692 180.4552 209.7094 230.9668 246.7498 277.6695 305.5599 308.4366 331.3078 371.7439 381.4306 388.2224 396.6774 399.8092 424.2885 468.5315 474.6642 483.2229 501.7643 530.3217 565.2599 577.5701 587.4510 602.8039 622.6914 625.0817 650.1502 678.4804 695.4392 716.8317 739.2454 761.8469 765.7181 777.4084 779.3970 781.3835 791.2638 797.6366 823.5906 837.8509 859.6486 877.2575 888.5346 896.3252 934.0245 960.0962 960.9172 971.9764 988.8104 993.7333 1000.5908 1005.1403 1008.3810 1019.4489 1057.0439 1058.3559 1071.3147 1122.4678 1132.3877 1150.9982 1162.6155 1165.6428 1172.8422 1190.4566 1191.1112 1196.2291 1210.1685 1211.5045 1226.4872 1247.1736 1275.6766 1280.1894 1292.9580 1298.2457 1312.1029 1316.1501 1326.1693 1327.8683 1352.0259 1402.3177 1418.1461 1467.1417 1468.9707 1472.1863 1479.1690 1482.6516 1484.9980 1492.1453 1495.5732 1498.0348 1515.2731 1523.7319 1593.6372 1609.1125 1612.1812 1625.5364 1645.4498 1648.1293 1661.7106 1747.9803 2337.4011 3034.6994 3041.1819 3111.6419 3111.8158 3147.5947 3149.4086 3165.1667 3166.4702 3167.5600 3176.3645 3180.9980 3188.6332 3193.3779 3199.8400 3204.7584 3206.8562 3228.0155 6.4429 6.5214 5.9765 5.4618 6.8232 5.8137 5.8363 4.7218 2.4344 4.1722 2.6795 2.2468 5.7986 1.9821 2.4488 3.6321 2.3848 4.4432 6.1141 5.5332 10.7402 5.9203 4.5356 4.1931 5.9031 4.5335 7.2876 5.6144 6.5563 5.4204 4.3351 6.2195 3.7553 2.7867 4.0858 8.8020 4.5131 5.2831 4.9486 7.0970 7.0289 6.6958 6.9131 5.3591 5.1708 10.8876 4.2686 5.7501 2.1529 1.7691 2.8294 6.3470 2.1055 3.6307 3.4299 4.6508 4.4667 1.8746 1.9920 2.9223 2.0006 5.6286 1.5025 1.4275 1.3830 1.4567 1.3069 4.2271 1.3236 4.5111 7.7656 2.1746 3.2417 3.0196 2.1971 2.4516 2.3400 1.8569 1.2752 1.2810 1.1622 1.1642 1.5866 1.6678 2.4611 3.5668 3.4082 2.5888 7.0346 1.8510 1.6498 4.8031 3.7752 7.1504 7.1401 1.6571 1.6277 9.0486 1.6173 1.1972 1.6558 2.1346 1.0453 2.2563 1.0567 1.0509 1.0508 2.6779 2.6328 8.3731 6.7490 6.1418 7.4358 6.3515 6.3647 6.5944 10.3064 12.6772 1.0347 1.0298 1.1067 1.1057 1.1061 1.0918 1.0917 1.0863 1.1025 1.0871 1.0910 1.0907 1.0951 1.0944 1.0972 1.0947 1.0943 0.0014 0.0028 0.0040 0.0060 0.0112 0.0101 0.0135 0.0149 0.0100 0.0232 0.0202 0.0191 0.0560 0.0230 0.0325 0.0604 0.0428 0.0833 0.1173 0.1434 0.3376 0.2124 0.2060 0.2307 0.3309 0.2932 0.5934 0.4813 0.5822 0.5025 0.4083 0.6597 0.4857 0.3699 0.5621 1.3057 0.7478 0.9946 0.9726 1.4430 1.5048 1.5297 1.5915 1.3347 1.4024 3.1024 1.2923 1.8514 0.7362 0.6111 1.0075 2.2716 0.7574 1.3393 1.2857 1.8587 1.8474 0.8162 0.9032 1.3593 0.9470 2.8931 0.8160 0.7766 0.7698 0.8391 0.7604 2.4935 0.7879 2.7026 4.7551 1.4316 2.1394 2.0419 1.6310 1.8522 1.8265 1.4788 1.0208 1.0382 0.9704 0.9731 1.3377 1.4390 2.1282 3.1612 3.1234 2.4821 6.7927 1.8232 1.6384 4.8720 3.8530 7.4093 7.4176 1.7847 1.8859 10.7219 2.0511 1.5222 2.1143 2.7517 1.3538 2.9316 1.3862 1.3850 1.3893 3.6226 3.6015 12.5290 10.2958 9.4054 11.5763 10.1321 10.1862 10.7284 18.5536 40.8075 5.6143 5.6115 6.3133 6.3081 6.4568 6.3805 6.4439 6.4170 6.5176 6.4622 6.5044 6.5340 6.5796 6.6021 6.6396 6.6331 6.7180 1.0155 0.3342 0.2767 1.4286 1.4074 3.7763 0.3021 0.6401 2.5623 1.3786 1.2307 0.5316 0.8045 1.4977 3.8937 1.4487 1.1644 2.2920 1.0477 1.6360 0.1145 0.9558 11.1793 11.9190 1.8270 8.5684 1.8682 4.6090 2.3936 2.2619 1.0820 4.4495 13.6036 3.0619 5.6564 0.2192 1.1624 4.6799 4.7910 0.3426 1.2079 6.2489 2.3183 2.5032 6.0272 0.1616 4.1668 7.5411 13.9276 42.5819 2.3378 12.5353 22.5409 24.6188 9.3529 22.5459 8.0921 36.7583 1.7782 0.3034 3.6260 0.3719 7.3018 0.5295 1.9517 2.3231 0.1309 23.2639 0.3383 41.8890 34.4832 2.8935 18.3778 67.0752 7.8386 171.6249 261.2816 369.4367 7.4423 0.8272 0.6403 1.2821 35.9495 40.8128 132.7973 686.7495 211.3163 407.2917 232.0085 2.3093 68.4849 2.4027 12.3701 1.0583 8.3418 10.1410 19.2984 68.4687 186.7915 15.6390 213.3599 17.8553 9.6411 26.3904 45.1346 17.2222 8.5480 78.5799 44.8795 238.0116 270.5686 9.5388 432.0146 6.6988 13.8547 407.7198 305.1523 46.0388 50.0081 46.6628 13.9404 33.8051 14.7824 0.3265 13.8175 1.0902 7.4549 1.3017 16.1083 5.5183 17.6390 5.2657 3.1405 3.8067 0.3756 0.02 -0.04 0.04 0.05 0.06 0.02 -0.06 -0.01 -0.10 0.03 -0.01 0.04 -0.08 -0.01 -0.14 -0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.01 -0.21 0.25 0.01 0.01 0.02 0.02 -0.01 0.06 -0.01 0.00 -0.02 0.02 0.04 0.03 0.02 -0.01 0.10 0.03 0.05 0.08 0.03 0.02 0.12 0.01 -0.02 0.03 -0.05 -0.00 -0.09 -0.01 -0.00 -0.01 0.03 0.01 0.04 0.02 0.02 0.02 0.03 0.06 -0.02 0.01 -0.05 0.04 0.03 0.16 -0.14 -0.01 -0.05 -0.02 0.01 0.16 -0.20 -0.01 0.06 -0.14 -0.02 -0.02 -0.00 -0.10 -0.02 -0.17 0.02 -0.02 0.07 -0.00 -0.14 0.15 0.02 0.06 0.01 0.03 -0.03 0.13 0.04 0.07 0.09 0.04 0.03 0.16 -0.04 -0.01 -0.04 0.05 0.03 0.05 0.05 0.24 -0.19 -0.03 -0.13 0.02 0.02 0.24 -0.29 -0.02 0.06 -0.18 -0.04 -0.04 -0.02 -0.14 -0.07 -0.18 -0.10 -0.02 -0.16 -0.09 0.02 -0.22 0.03 -0.01 0.05 -0.01 -0.04 0.08 0.05 -0.03 0.10 -0.03 0.09 0.02 -0.06 -0.04 -0.02 0.11 -0.06 0.03 0.05 0.13 -0.07 0.20 -0.01 0.01 -0.01 0.11 0.05 -0.02 0.03 0.03 -0.05 -0.19 0.10 0.01 0.02 -0.02 -0.03 0.05 -0.01 0.07 0.03 -0.03 -0.01 -0.02 -0.04 -0.08 0.05 -0.01 -0.05 -0.03 -0.04 -0.09 0.01 -0.03 -0.03 0.08 0.03 0.13 -0.02 0.01 0.09 0.08 -0.05 -0.05 0.04 0.01 -0.04 0.01 0.01 -0.06 -0.05 -0.01 -0.06 -0.11 0.03 -0.07 0.00 -0.06 -0.06 -0.13 0.03 -0.07 -0.02 -0.06 -0.06 -0.08 -0.01 -0.01 0.08 0.05 0.18 -0.11 0.07 0.07 0.18 -0.10 -0.05 -0.16 0.08 0.02 -0.05 -0.05 -0.11 0.08 -0.00 -0.06 -0.06 -0.05 -0.13 0.00 -0.03 0.14 0.08 -0.06 -0.06 0.02 -0.01 -0.07 0.05 -0.09 -0.05 -0.18 0.07 -0.07 0.02 -0.10 -0.06 -0.10 -0.01 0.01 0.10 0.07 0.24 -0.07 0.06 0.15 -0.14 0.09 0.19 -0.14 0.10 0.10 0.22 -0.16 0.06 0.13 -0.12 0.06 0.23 -0.05 -0.01 0.07 0.08 -0.04 -0.12 -0.07 -0.07 0.00 -0.12 0.10 -0.01 0.16 0.07 0.02 0.12 -0.01 0.08 0.10 -0.02 -0.00 0.03 0.05 -0.04 -0.14 0.03 0.00 0.01 -0.01 0.03 0.04 0.05 0.01 0.07 0.06 -0.03 -0.06 -0.03 0.03 -0.00 0.04 -0.04 -0.10 -0.01 -0.01 -0.07 -0.01 0.05 0.07 0.02 0.01 0.03 0.08 0.00 0.14 -0.02 -0.01 0.03 -0.03 -0.04 0.00 -0.04 -0.07 -0.06 -0.01 -0.02 -0.08 -0.06 -0.05 -0.04 -0.01 0.04 -0.08 -0.07 0.01 -0.04 -0.04 0.06 -0.06 -0.01 0.06 0.08 -0.12 0.00 -0.19 0.11 -0.02 0.20 0.02 -0.03 -0.11 0.09 -0.05 -0.08 -0.06 0.05 0.02 0.06 -0.07 -0.16 -0.03 -0.01 -0.10 0.09 0.01 0.18 -0.03 -0.04 0.01 -0.08 -0.09 -0.02 0.01 0.08 -0.10 -0.09 0.02 -0.02 -0.04 0.11 -0.06 -0.01 0.09 0.11 -0.19 0.08 -0.11 -0.19 -0.00 -0.32 -0.01 -0.06 -0.20 0.12 -0.03 0.21 0.09 -0.01 0.22 0.12 -0.03 0.20 -0.03 -0.04 0.03 -0.04 -0.15 -0.02 0.10 0.10 0.09 0.01 -0.04 -0.05 -0.09 0.03 -0.08 -0.01 -0.02 0.07 -0.02 -0.06 0.05 0.09 -0.09 -0.01 0.02 0.00 -0.06 -0.00 -0.01 0.01 0.00 0.00 -0.06 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Gaussian 16 25-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 geom=check guess=readoutput=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 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction azoxystrobin_E CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 2770.3844123675 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 -0.0526282894 0.000000 4.676133 0.000000 4.337010 8.438610 0.000000 2.901861 5.138357 4.699016 0.000000 4.817808 7.886811 2.251831 4.109977 0.000000 2.328738 4.073399 6.337598 3.161665 6.594711 0.000000 4.066234 2.321406 8.170856 4.366314 7.949228 2.386100 0.000000 6.041602 3.570738 8.832467 4.517110 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6.718731 3.698579 8.150602 10.025545 10.784322 4.574575 5.498847 4.369004 4.410960 6.165905 5.215435 6.042917 7.357422 3.240396 5.568063 8.012918 9.362066 11.519356 12.038199 12.469023 13.433682 13.810746 14.256699 9.416132 1.088235 7.921965 11.287626 4.038735 7.023576 5.491646 6.837894 5.784472 7.635670 12.223168 13.928361 14.582881 15.326007 10.135361 1.792451 0.000000 6.359160 10.153582 2.088461 6.240042 2.630412 8.313065 10.043840 10.180668 4.712362 5.888181 4.034435 4.647314 6.805421 5.757991 6.750130 7.540603 2.661269 4.978911 8.116543 9.388403 11.432512 11.757576 12.517596 13.129641 13.802798 14.085427 9.494554 1.091648 7.280983 10.836752 4.009787 7.743928 6.056453 7.667814 4.934017 7.746466 12.417748 13.502216 14.661394 15.130371 10.204602 1.775940 1.793369 0.000000 4.855321 5.564468 6.156020 2.092862 4.867052 4.736805 5.104320 3.522632 4.835035 5.192868 3.979513 5.773311 6.334206 6.811835 7.059445 4.561046 4.896661 2.668690 4.686277 4.940458 6.218566 5.796169 7.584913 6.910379 8.454473 8.162268 4.964624 7.232089 1.093251 4.497620 5.910514 6.832412 7.623705 8.014472 2.500141 4.980421 8.073609 6.925677 9.506820 9.038693 5.461976 7.367150 8.124572 7.255629 0.000000 3.907677 3.907210 6.086139 2.089826 4.937906 3.930313 3.913381 2.754954 4.721512 4.695216 3.934335 5.949720 5.870729 6.915132 6.883044 3.426686 4.888256 2.683048 3.140653 3.412224 4.728757 4.561487 6.076400 5.840560 7.074919 6.977048 4.087462 7.183331 1.091078 3.441382 6.323153 6.163508 7.876773 7.825152 2.608536 3.326399 6.475119 6.087167 8.099064 7.944512 4.855458 7.128829 8.040017 7.445766 1.790932 0.000000 4.199327 4.428015 6.722252 2.032146 5.907088 3.339382 3.472890 2.856713 4.762797 4.652690 4.380771 5.771168 5.566940 6.526923 6.439265 3.484905 5.626506 3.237040 3.661498 3.613191 4.973689 4.631658 6.275447 5.749570 7.129516 6.905846 3.293515 7.976710 1.086435 3.528203 6.202141 5.834856 7.411992 7.273186 3.555220 4.290518 6.764874 5.886470 8.150650 7.798333 3.727444 8.138171 8.741052 8.195647 1.782468 1.774106 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:-1.3528,.8777,.8924;3.1745,-.213,1.3165;-5.2114,-1.0997,.9985;-1.1507,-.9398,-1.3607;-4.15,-3.0273,.5204;.1917,1.8136,-.5778;2.498,1.2408,-.3622;3.1506,-2.3021,-1.5792;-3.3868,.5231,-.3124;-2.4362,1.4169,.1898;-3.2046,-.9466,-.215;-4.5271,1.0735,-.9153;-2.6,2.795,.1123;-4.7019,2.4481,-1.0139;-3.7361,3.3132,-.4976;-.0874,1.023,.4586;-4.2024,-1.8155,.4481;-2.1237,-1.5838,-.7149;.8908,.3097,1.1523;2.1808,.47,.6729;4.4719,-.131,.8383;4.8685,-.8757,-.2825;5.3935,.6271,1.5436;6.2086,-.8349,-.6928;6.7233,.6568,1.1297;7.1308,-.0707,.0115;1.4709,1.8751,-.932;-6.2202,-1.8656,1.6771;.0063,-1.7151,-1.7214;3.9174,-1.6629,-.9982;-5.2823,.4015,-1.3035;-1.8358,3.4423,.5214;-5.5907,2.8458,-1.4899;-3.8674,4.3868,-.5671;-2.0291,-2.6616,-.6056;.653,-.333,1.987;5.0551,1.1854,2.4071;6.5113,-1.4073,-1.5607;7.4415,1.2515,1.6818;8.1649,-.0446,-.3095;1.7095,2.5119,-1.7783;-5.7836,-2.4247,2.5068;-6.9401,-1.1362,2.043;-6.6969,-2.5676,.9904;-.2715,-2.5426,-2.3797;.5075,-2.0959,-.8301;.6763,-1.039,-2.245; 0.3550111 0.0773897 0.0704265 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= 759 1.00D-06 EigRej= 8.71D-07 NBFU= 759 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= 774 773 773 774 774 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.33695937254 -1389.33695937241 0.000000000134 -1389.33695937 2 1.383862663022e+03 -8.782721087499e+03 3.239189681026e+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. PT714.900S 2022-04-25T21:11:22.000 -19.19856 -19.18186 -19.17228 -19.16232 -19.09908 -14.32963 -14.32862 -14.32410 -10.30025 -10.29702 -10.29674 -10.27770 -10.25912 -10.24624 -10.24065 -10.24047 -10.22826 -10.22564 -10.22053 -10.21917 -10.21450 -10.20972 -10.20865 -10.19693 -10.19272 -10.18461 -10.17897 -10.17838 -10.17728 -10.17512 -1.12672 -1.11090 -1.10204 -1.08863 -1.01180 -1.00185 -0.93186 -0.90886 -0.89606 -0.86962 -0.82118 -0.81546 -0.80565 -0.78557 -0.75405 -0.75172 -0.73701 -0.70202 -0.69514 -0.68624 -0.67262 -0.65078 -0.62857 -0.62052 -0.60572 -0.59029 -0.57130 -0.56507 -0.55678 -0.54024 -0.52465 -0.51741 -0.51166 -0.50482 -0.49485 -0.49195 -0.49035 -0.48281 -0.47931 -0.47266 -0.47143 -0.46671 -0.46393 -0.45567 -0.44219 -0.43940 -0.42877 -0.41818 -0.41676 -0.41458 -0.40910 -0.40291 -0.40085 -0.39609 -0.38589 -0.37782 -0.37397 -0.36921 -0.36429 -0.36229 -0.35802 -0.35398 -0.35214 -0.34606 -0.32389 -0.30370 -0.29739 -0.29128 -0.28987 -0.28454 -0.27967 -0.27483 -0.26307 -0.24828 -0.23009 -0.07473 -0.04980 -0.04411 -0.04061 -0.03153 -0.01430 -0.00949 -0.00823 0.00351 0.00811 0.01063 0.01158 0.01472 0.02312 0.02407 0.02868 0.03338 0.03526 0.04091 0.04155 0.04376 0.04625 0.05000 0.05046 0.05516 0.05715 0.06187 0.06472 0.06706 0.06813 0.07282 0.07590 0.07972 0.08116 0.08452 0.08616 0.09250 0.09534 0.09828 0.10124 0.10490 0.10780 0.10945 0.11183 0.11324 0.11855 0.12048 0.12386 0.12516 0.12689 0.12888 0.13370 0.13464 0.13967 0.14126 0.14425 0.14533 0.14648 0.14915 0.14968 0.15686 0.15899 0.16311 0.16631 0.16777 0.17113 0.17320 0.17474 0.17544 0.17745 0.17893 0.18405 0.18449 0.18671 0.18704 0.18818 0.19258 0.19315 0.19636 0.20115 0.20307 0.20376 0.20518 0.20719 0.21022 0.21092 0.21254 0.21404 0.21798 0.21892 0.22062 0.22634 0.22692 0.22860 0.23225 0.23438 0.23635 0.23813 0.24046 0.24150 0.24531 0.24914 0.25103 0.25346 0.25632 0.25834 0.26057 0.26273 0.26781 0.26871 0.27100 0.27514 0.27751 0.28012 0.28296 0.28373 0.28718 0.28784 0.28964 0.29396 0.29718 0.30037 0.30242 0.30329 0.30460 0.30777 0.31299 0.31601 0.31809 0.31954 0.32294 0.32400 0.32557 0.32817 0.33062 0.33580 0.34000 0.34178 0.34389 0.34619 0.35067 0.35538 0.35785 0.36177 0.36561 0.36824 0.37362 0.37713 0.37891 0.38308 0.38621 0.38910 0.39132 0.39591 0.39716 0.40558 0.41006 0.41512 0.42384 0.42848 0.43573 0.43814 0.44198 0.45043 0.45177 0.45674 0.45945 0.46287 0.46659 0.47995 0.48356 0.49114 0.49651 0.50061 0.51047 0.51483 0.51836 0.51979 0.52644 0.53199 0.53430 0.54260 0.54634 0.54691 0.55888 0.56349 0.56531 0.56898 0.57425 0.57806 0.58169 0.58378 0.59381 0.59895 0.60249 0.60738 0.60923 0.61559 0.61822 0.62902 0.63773 0.64051 0.64490 0.64875 0.65319 0.65772 0.66120 0.66591 0.66907 0.67555 0.67684 0.68286 0.68620 0.68738 0.69129 0.69454 0.69778 0.69888 0.70612 0.70702 0.71333 0.71592 0.72207 0.72935 0.72991 0.73325 0.73843 0.74077 0.74537 0.74750 0.75272 0.75733 0.76159 0.76446 0.76751 0.77011 0.77535 0.77785 0.78834 0.79525 0.79806 0.80924 0.81191 0.81628 0.82020 0.82413 0.82748 0.83140 0.83730 0.84072 0.84595 0.85167 0.86093 0.86726 0.87606 0.88142 0.89253 0.90327 0.91346 0.91832 0.92166 0.92930 0.93267 0.93839 0.94316 0.94987 0.95282 0.95813 0.96569 0.97181 0.97509 0.98319 0.98663 0.99879 1.00192 1.00513 1.01889 1.02070 1.02455 1.02892 1.03893 1.04504 1.04920 1.05391 1.05654 1.06787 1.07054 1.07252 1.07378 1.08585 1.08904 1.09355 1.09564 1.09893 1.10606 1.11277 1.12146 1.13152 1.13557 1.14345 1.14853 1.15106 1.16209 1.16506 1.16734 1.17523 1.18963 1.19775 1.20167 1.21650 1.22489 1.22800 1.23259 1.25547 1.25757 1.27685 1.28558 1.29469 1.30500 1.31417 1.31666 1.32798 1.33925 1.34659 1.36402 1.37233 1.37924 1.38885 1.39893 1.41495 1.42001 1.42221 1.43601 1.43974 1.44324 1.45693 1.46761 1.46867 1.47229 1.48210 1.49311 1.49723 1.50842 1.51581 1.52752 1.53093 1.53676 1.54127 1.54389 1.54524 1.55702 1.55779 1.56232 1.56867 1.57551 1.58143 1.58329 1.59342 1.60624 1.61124 1.62032 1.62421 1.62915 1.64000 1.64704 1.64861 1.65347 1.65957 1.67481 1.67931 1.68496 1.69513 1.70085 1.70980 1.71782 1.72015 1.72733 1.73254 1.73707 1.74715 1.74856 1.75322 1.76092 1.76388 1.77033 1.77596 1.78864 1.79685 1.80431 1.80714 1.81113 1.82211 1.83533 1.84290 1.84974 1.85620 1.87143 1.88099 1.88793 1.89391 1.89803 1.90241 1.91102 1.91222 1.92057 1.93581 1.93659 1.94375 1.94744 1.95363 1.96875 1.98138 1.99173 1.99612 1.99905 2.00741 2.00920 2.02054 2.02564 2.03114 2.03477 2.04489 2.05300 2.05619 2.06796 2.07508 2.08954 2.09650 2.10918 2.11414 2.12470 2.13465 2.14934 2.15112 2.15940 2.17463 2.18738 2.21099 2.21512 2.21987 2.22884 2.23555 2.24705 2.25921 2.29369 2.30009 2.30126 2.31736 2.32876 2.34451 2.35491 2.37698 2.38341 2.39835 2.40568 2.41290 2.42710 2.43193 2.44600 2.45668 2.47583 2.48060 2.48704 2.50659 2.51488 2.53298 2.54186 2.55505 2.55793 2.56587 2.57746 2.60639 2.62148 2.62845 2.63637 2.65362 2.65761 2.66987 2.67712 2.68066 2.68382 2.69170 2.70076 2.70424 2.70583 2.71003 2.71305 2.72454 2.73241 2.74703 2.75034 2.75524 2.76474 2.76950 2.78052 2.79216 2.79361 2.80052 2.80161 2.81033 2.81667 2.81965 2.82576 2.82932 2.83423 2.85148 2.85399 2.86916 2.87196 2.87702 2.88567 2.88942 2.89517 2.90395 2.90711 2.91484 2.92830 2.94225 2.95344 2.97523 2.98287 2.98982 3.00245 3.00984 3.01947 3.02917 3.04909 3.06550 3.07450 3.07898 3.09694 3.10084 3.11149 3.11903 3.11994 3.12923 3.13444 3.13964 3.15513 3.16497 3.18071 3.19208 3.21132 3.22579 3.23151 3.23977 3.25917 3.29547 3.31066 3.31949 3.32734 3.35997 3.36076 3.37671 3.38085 3.39582 3.39789 3.40243 3.41901 3.44840 3.46349 3.51312 3.53374 3.55111 3.57918 3.58569 3.59256 3.59853 3.62265 3.65247 3.68020 3.71552 3.73746 3.74015 3.77798 3.79485 3.82447 3.83796 3.85486 3.87221 3.89150 3.96420 3.97583 3.98211 4.00544 4.01242 4.03579 4.04148 4.07179 4.07696 4.09246 4.11054 4.11707 4.13706 4.15050 4.17502 4.19075 4.19776 4.26054 4.30516 4.35908 4.43663 4.46251 4.60101 4.65137 4.81128 4.85110 4.91203 5.02444 5.08920 5.10234 5.14436 5.18023 5.24053 5.26516 5.40964 5.43441 5.44316 5.47043 5.65317 5.81226 5.87234 5.87784 5.99754 23.54359 23.62022 23.74093 23.76738 23.87368 23.91015 23.92194 23.92489 23.93521 23.94400 23.95199 23.95565 23.97934 24.01769 24.05387 24.06535 24.09875 24.10336 24.15862 24.18139 24.20496 24.46442 35.64206 35.69152 35.89414 49.91466 49.94152 49.96454 50.00101 50.05345 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 0.096352 0.054725 -0.077616 0.018530 -0.306867 0.095552 0.052835 -0.152949 0.615445 -0.147326 0.179025 -0.378640 0.221464 -0.335163 -0.006475 -0.828523 -0.102645 -0.331749 -0.121749 -0.610759 -1.120295 2.318593 0.626569 -0.534693 -0.272615 0.064275 0.192246 -0.182330 -0.209863 -1.285479 0.126576 0.133524 0.124926 0.126189 0.151341 0.150327 0.136411 0.144220 0.142385 0.139199 0.136647 0.157421 0.151479 0.159334 0.151724 0.162612 0.175810 -0.00000 4.0406 2.6664 1.2216 4.9928 -128.3054 -179.1483 -169.8701 0.0551 3.4959 1.3421 30.8025 -20.0403 -10.7621 0.0551 3.4959 1.3421 138.1119 59.8845 20.1157 -10.1020 31.3422 27.5552 -11.5828 -5.1538 3.0703 22.5488 -12998.3859 -2970.3830 -1196.8980 247.7770 -118.2247 -95.6163 -14.5978 -49.6810 -10.8983 -3289.8607 -2761.1105 -682.8934 18.5405 51.1686 129.7902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-04-25T00:00:00.000 0 Wavefunction azoxystrobin_E CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.3369594 RMSD=3.386e-10 Dipole=1.4230366,-0.5905963,1.218479 Quadrupole=21.789382,-8.1381093,-13.6512727,-0.2351664,6.9893647,0.6315729 PG=C01 [X(C22H17N3O5)] 0 -1.3817054207 -1.1664176407 0.3257523528 0 3.284991494 -0.9639875504 0.1085368423 0 -4.7813867681 -1.1002933954 -2.3663572951 0 -1.1355694846 1.4629844463 -0.8769360519 0 -3.4589713702 -0.0961144924 -3.8874049033 0 -0.2218939419 0.1550916187 1.8526683852 0 2.1583967146 0.2626179956 1.7256797064 0 3.2801727645 2.3344718931 -1.25905771 0 -3.4516338499 -0.0745225215 -0.1617199656 0 -2.6219788272 -0.6990724296 0.7744438923 0 -2.9988154918 0.1949354901 -1.5491456403 0 -4.7372066488 0.2891747427 0.2644360762 0 -3.037998987 -0.9645694422 2.0738829796 0 -5.1659520523 0.0440912252 1.5628324871 0 -4.3146175885 -0.5860272318 2.4716050869 0 -0.2256783643 -0.6821495171 0.8152959347 0 -3.7358721384 -0.3184228665 -2.7253832756 0 -1.8909599116 0.9148034555 -1.8295988645 0 0.9420149495 -1.1077207349 0.1810001873 0 2.1137949467 -0.5810011474 0.6998065843 0 4.478126021 -0.4191770487 0.5537789462 0 4.8609846431 0.8740103065 0.1676220856 0 5.3286510028 -1.2103317682 1.3102330414 0 6.111553056 1.36616743 0.567377304 0 6.5706246206 -0.7128027561 1.6980904752 0 6.961456484 0.5745646223 1.3300547512 0 0.972382927 0.5832730249 2.2476319771 0 -5.5458039865 -1.6539787479 -3.4498566042 0 0.0882986617 2.0868796135 -1.3042127139 0 3.9855855699 1.6798107975 -0.6203277476 0 -5.4017896726 0.765860639 -0.4453636213 0 -2.3577186627 -1.4548341669 2.7572430672 0 -6.163194992 0.3409822844 1.866423811 0 -4.6434222573 -0.7843251839 3.4851162971 0 -1.5922618299 1.0727629854 -2.8632504264 0 0.9273283098 -1.7815601238 -0.6627976568 0 5.0042990584 -2.2055878239 1.5863268959 0 6.4029039373 2.3662492145 0.2715837648 0 7.2330111621 -1.3326565409 2.29077669 0 7.9268056599 0.959942979 1.634335121 0 0.9874084137 1.26986298 3.088494085 0 -4.9177717095 -2.2901497138 -4.0761916267 0 -6.3342359346 -2.2378855944 -2.9790237827 0 -5.9698128896 -0.8593868625 -4.0667323312 0 -0.1155327171 2.8993398602 -2.0067494714 0 0.7550475711 1.3537093409 -1.7606762746 0 0.5571024303 2.4854020275 -0.408810731 Gaussian 16 25-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 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:-1.3817,-1.1664,.3258;3.285,-.964,.1085;-4.7814,-1.1003,-2.3664;-1.1356,1.463,-.8769;-3.459,-.0961,-3.8874;-.2219,.1551,1.8527;2.1584,.2626,1.7257;3.2802,2.3345,-1.2591;-3.4516,-.0745,-.1617;-2.622,-.6991,.7744;-2.9988,.1949,-1.5491;-4.7372,.2892,.2644;-3.038,-.9646,2.0739;-5.166,.0441,1.5628;-4.3146,-.586,2.4716;-.2257,-.6822,.8153;-3.7359,-.3184,-2.7254;-1.891,.9148,-1.8296;.942,-1.1077,.181;2.1138,-.581,.6998;4.4781,-.4192,.5538;4.861,.874,.1676;5.3287,-1.2103,1.3102;6.1116,1.3662,.5674;6.5706,-.7128,1.6981;6.9615,.5746,1.3301;.9724,.5833,2.2476;-5.5458,-1.654,-3.4499;.0883,2.0869,-1.3042;3.9856,1.6798,-.6203;-5.4018,.7659,-.4454;-2.3577,-1.4548,2.7572;-6.1632,.341,1.8664;-4.6434,-.7843,3.4851;-1.5923,1.0728,-2.8632;.9273,-1.7816,-.6628;5.0043,-2.2056,1.5863;6.4029,2.3662,.2716;7.233,-1.3327,2.2908;7.9268,.9599,1.6343;.9874,1.2699,3.0885;-4.9178,-2.2902,-4.0762;-6.3342,-2.2379,-2.979;-5.9698,-.8594,-4.0667;-.1155,2.8993,-2.0067;.755,1.3537,-1.7607;.5571,2.4854,-.4088; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/gas/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum azoxystrobin_E CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 2770.3844123675 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 -0.0526282894 0.000000 4.676133 0.000000 4.337010 8.438610 0.000000 2.901861 5.138357 4.699016 0.000000 4.817808 7.886811 2.251831 4.109977 0.000000 2.328738 4.073399 6.337598 3.161665 6.594711 0.000000 4.066234 2.321406 8.170856 4.366314 7.949228 2.386100 0.000000 6.041602 3.570738 8.832467 4.517110 7.630991 5.166915 3.802580 0.000000 2.390495 6.800464 2.771439 2.870473 3.725755 3.813358 5.928607 7.233576 0.000000 1.399290 5.950287 3.832578 3.100155 4.774615 2.766328 4.968067 6.940671 1.398139 0.000000 2.825521 6.601306 2.350109 2.351914 2.400814 4.391494 6.109493 6.639839 1.484117 2.518000 0.000000 3.658128 8.120984 2.975508 3.956305 4.361206 4.788372 7.048779 8.413242 1.402349 2.389755 2.513954 0.000000 2.416612 6.621389 4.772165 4.268441 6.038906 3.038589 5.350679 7.868384 2.441556 1.390001 3.804251 2.780877 0.000000 4.161276 8.634214 4.110479 4.920337 5.713014 4.953790 7.329417 9.194886 2.434551 2.765077 3.795213 1.389144 2.409721 0.000000 3.680151 7.967497 4.887558 5.051487 6.434994 4.205083 6.570884 8.951424 2.817939 2.399617 4.302055 2.411671 1.389688 1.395596 0.000000 1.345573 3.592178 5.572454 2.879783 5.736987 1.333090 2.721249 5.068919 3.424990 2.396708 3.748353 4.647667 3.094018 5.049014 4.412712 0.000000 3.945963 7.598709 1.354002 3.654004 1.215068 5.790580 7.408912 7.642830 2.590878 3.692485 1.479974 3.211054 4.892595 4.534902 5.235957 4.999017 0.000000 3.039138 5.837525 3.564168 1.333673 2.777621 4.113640 5.427950 5.392735 2.489235 3.149607 1.350632 3.588525 4.481619 4.795029 5.160132 3.509828 2.393111 0.000000 2.328964 2.348499 6.264696 3.470463 6.078153 2.396634 2.396549 4.403344 4.526489 3.636100 4.496717 5.849089 4.409536 6.367369 5.757710 1.395331 5.563514 4.019808 0.000000 3.563868 1.366741 7.564030 4.149984 7.234179 2.706726 1.328946 3.701023 5.654445 4.737833 5.639029 6.919753 5.345670 7.357328 6.668117 2.344505 6.783766 4.967231 1.385519 0.000000 5.911682 1.385146 9.732918 6.091228 9.100879 4.909897 2.686883 3.507713 7.969430 7.109045 7.791282 9.247045 7.687672 9.707783 9.001013 4.718402 8.844932 6.930025 3.621759 2.374357 0.000000 6.569591 2.421876 10.163378 6.115280 9.306237 5.402951 3.178887 2.582117 8.373040 7.670565 8.073716 9.616480 8.331155 10.157502 9.572446 5.358662 9.148624 7.041258 4.391556 3.153939 1.402865 0.000000 6.782331 2.383548 10.758359 7.329152 10.270308 5.741704 3.520325 4.833544 8.974971 7.985047 8.916138 10.230528 8.405022 10.572326 9.732994 5.601296 9.962293 8.154602 4.530814 3.332263 1.386197 2.422551 0.000000 7.913362 3.691830 11.547570 7.390277 10.657312 6.575046 4.264614 3.505737 9.698542 8.976785 9.426042 10.906295 9.561182 11.398287 10.776928 6.664651 10.519121 8.365969 5.744000 4.448716 2.419860 1.402121 2.793406 0.000000 8.082613 3.658573 12.063915 8.411316 11.496559 6.849485 4.518845 5.371935 10.213323 9.238900 10.146069 11.442306 9.619265 11.761735 10.913427 6.853466 11.222590 9.310860 5.842839 4.569165 2.402960 2.789835 1.393006 2.410680 0.000000 8.581841 4.168410 12.424290 8.439308 11.672918 7.214541 4.829411 4.832456 10.539410 9.683651 10.375015 11.750562 10.144522 12.141237 11.392978 7.314316 11.475053 9.405554 6.354848 5.023183 2.785149 2.419277 2.419153 1.389478 1.394817 0.000000 3.506675 3.509687 7.564996 3.870437 7.598496 1.328771 1.334872 4.548567 5.080315 4.090737 5.507880 6.051361 4.302228 6.199905 5.419391 2.255711 6.907359 4.993241 2.670459 2.248137 4.020482 4.419524 4.803416 5.463264 5.772531 6.058962 0.000000 5.642044 9.545743 1.436966 5.982102 2.640693 7.728747 9.477037 9.930015 4.206195 5.225449 3.676729 4.269150 6.105413 5.306108 6.141665 6.887649 2.363139 4.752027 7.454751 8.777268 10.864300 11.303899 11.878933 12.694622 13.198296 13.573707 8.941668 0.000000 3.924492 4.639235 5.916085 1.438633 4.901170 3.714017 4.097985 3.201781 4.302101 4.407714 3.629011 5.383113 5.522373 6.324562 6.386462 3.501203 4.735978 2.359504 3.624936 3.903372 5.385447 5.139638 6.720731 6.348375 7.672848 7.514437 3.957024 7.095134 0.000000 6.148487 2.830503 9.361485 5.132162 8.321606 5.113058 3.294056 1.155060 7.655079 7.159915 7.200654 8.877149 7.973848 9.549472 9.142617 5.037322 8.248946 6.048253 4.204257 3.218326 2.454969 1.427061 3.726099 2.455352 4.216881 3.725771 4.301974 10.486552 3.977719 0.000000 4.526521 8.874646 2.749118 4.344292 4.045391 5.699589 7.881821 8.859972 2.142383 3.370654 2.705287 1.082920 3.863741 2.146956 3.393855 5.520700 3.024804 3.776800 6.644283 7.720717 10.000767 10.281633 11.051236 11.573378 12.252328 12.491540 6.922112 3.860485 5.711723 9.433384 0.000000 2.635893 6.252740 5.679009 4.818150 6.870970 2.823449 4.940553 7.891472 3.409143 2.138341 4.655935 3.862333 1.081722 3.399937 2.160062 2.985598 5.766275 5.183837 4.200685 4.999106 7.256488 8.014944 7.825209 9.191416 9.021515 9.643773 3.937405 6.980805 5.917952 7.840376 4.945154 0.000000 5.244861 9.698523 4.680075 5.836260 6.372631 5.944224 8.323151 10.144941 3.411536 3.848941 4.658406 2.145342 3.393281 1.083884 2.154723 6.116026 5.235590 5.678190 7.444689 8.409495 10.748888 11.167031 11.609412 12.385797 12.778457 13.137684 7.149860 5.711732 7.223729 10.534427 2.470753 4.301182 0.000000 4.557013 8.619357 5.861622 6.031827 7.498708 4.805965 7.103270 9.747689 3.901742 3.382491 5.385859 3.396171 2.145099 2.157426 1.083808 5.162833 6.293728 6.221679 6.497605 7.311585 9.587946 10.202431 10.215373 11.349331 11.355766 11.881249 5.910919 7.047300 7.319199 9.868455 4.292653 2.490747 2.489215 0.000000 3.902307 6.063619 3.890963 2.075159 2.428945 4.995990 5.981810 5.282609 3.474449 4.175229 2.115619 4.504122 5.533188 5.780972 6.214780 4.298717 2.559193 1.087477 4.521563 5.400478 7.124015 7.132326 8.398186 8.438250 9.519810 9.539293 5.739174 4.838360 2.506654 6.042482 4.522485 6.210042 6.618063 7.284238 0.000000 2.585975 2.611888 5.996304 3.850776 5.698986 3.376226 3.376243 4.778402 4.726560 3.979325 4.484055 6.102021 4.886790 6.739028 6.223486 2.173221 5.304759 4.071185 1.079940 2.169271 3.993033 4.818226 4.857035 6.188514 6.209898 6.777425 3.750342 7.048788 4.010014 4.619072 6.826006 4.753416 7.821615 7.016618 4.397441 0.000000 6.591660 2.584851 10.611552 7.564659 10.297503 5.740805 3.769698 5.628585 8.893813 7.815936 8.924323 10.142395 8.152079 10.416123 9.499942 5.501638 9.926874 8.303613 4.436486 3.432232 2.129384 3.393698 1.082574 3.875784 2.166627 3.409602 4.946859 11.703508 7.137756 4.582949 11.011083 7.492261 11.457591 9.934984 8.605866 4.675473 0.000000 8.548849 4.564914 12.002667 7.678774 10.982577 7.160796 4.955351 3.477833 10.161547 9.544505 9.819470 11.332094 10.172182 11.870053 11.332312 7.316178 10.907981 8.678124 6.472865 5.221697 3.397500 2.148278 3.876176 1.082840 3.397589 2.154640 6.047671 13.144694 6.514248 2.666483 11.934238 9.875611 12.827785 11.927876 8.684640 6.932483 4.958461 0.000000 8.837550 4.526030 12.887538 9.374602 12.410377 7.614522 5.349388 6.455547 11.034459 9.991072 11.034891 12.248368 10.279892 12.496385 11.573154 7.631006 12.104005 10.260381 6.639156 5.413183 3.382454 3.873458 2.145464 3.392849 1.083629 2.152724 6.547375 14.012717 8.698511 5.300496 13.096886 9.602844 13.507016 11.948924 10.499309 6.977589 2.495078 4.295128 0.000000 9.637540 5.251286 13.481405 9.417334 12.698062 8.191261 5.811123 5.643780 11.565674 10.713011 11.405656 12.755538 11.141090 13.124946 12.367032 8.356452 12.516366 10.411023 7.427969 6.085963 3.868199 3.399690 3.400815 2.144425 2.154384 1.083052 6.991567 14.635327 8.446730 4.597274 13.491266 10.623724 14.105499 12.824917 10.528706 7.860365 4.308589 2.481343 2.483602 0.000000 4.379601 4.375971 8.285653 4.502107 8.384471 2.057278 2.059859 5.029052 5.663600 4.717967 6.209118 6.458194 4.714449 6.457089 5.651226 3.232547 7.657232 5.709528 3.756126 3.224945 4.632790 4.867524 5.306596 5.711581 6.085761 6.266163 1.085671 9.694418 4.557608 4.786699 7.318744 4.327075 7.313508 6.006934 6.489747 4.836009 5.520025 6.201987 6.813003 7.096891 0.000000 5.757052 9.303547 2.087557 6.215007 2.641501 7.948701 9.500026 9.824951 4.730925 5.597397 4.030385 5.052382 6.566135 6.108098 6.792751 6.966208 2.666323 4.947777 7.338864 8.670310 10.640492 11.119620 11.626210 12.513089 12.954289 13.362266 9.107207 1.091528 7.204373 10.342792 4.770365 7.344893 6.617297 7.714671 4.882563 6.787865 11.424481 12.990108 13.751240 14.427626 9.943720 0.000000 6.049558 10.182602 2.020103 6.718731 3.698579 8.150602 10.025545 10.784322 4.574575 5.498847 4.369004 4.410960 6.165905 5.215435 6.042917 7.357422 3.240396 5.568063 8.012918 9.362066 11.519356 12.038199 12.469023 13.433682 13.810746 14.256699 9.416132 1.088235 7.921965 11.287626 4.038735 7.023576 5.491646 6.837894 5.784472 7.635670 12.223168 13.928361 14.582881 15.326007 10.135361 1.792451 0.000000 6.359160 10.153582 2.088461 6.240042 2.630412 8.313065 10.043840 10.180668 4.712362 5.888181 4.034435 4.647314 6.805421 5.757991 6.750130 7.540603 2.661269 4.978911 8.116543 9.388403 11.432512 11.757576 12.517596 13.129641 13.802798 14.085427 9.494554 1.091648 7.280983 10.836752 4.009787 7.743928 6.056453 7.667814 4.934017 7.746466 12.417748 13.502216 14.661394 15.130371 10.204602 1.775940 1.793369 0.000000 4.855321 5.564468 6.156020 2.092862 4.867052 4.736805 5.104320 3.522632 4.835035 5.192868 3.979513 5.773311 6.334206 6.811835 7.059445 4.561046 4.896661 2.668690 4.686277 4.940458 6.218566 5.796169 7.584913 6.910379 8.454473 8.162268 4.964624 7.232089 1.093251 4.497620 5.910514 6.832412 7.623705 8.014472 2.500141 4.980421 8.073609 6.925677 9.506820 9.038693 5.461976 7.367150 8.124572 7.255629 0.000000 3.907677 3.907210 6.086139 2.089826 4.937906 3.930313 3.913381 2.754954 4.721512 4.695216 3.934335 5.949720 5.870729 6.915132 6.883044 3.426686 4.888256 2.683048 3.140653 3.412224 4.728757 4.561487 6.076400 5.840560 7.074919 6.977048 4.087462 7.183331 1.091078 3.441382 6.323153 6.163508 7.876773 7.825152 2.608536 3.326399 6.475119 6.087167 8.099064 7.944512 4.855458 7.128829 8.040017 7.445766 1.790932 0.000000 4.199327 4.428015 6.722252 2.032146 5.907088 3.339382 3.472890 2.856713 4.762797 4.652690 4.380771 5.771168 5.566940 6.526923 6.439265 3.484905 5.626506 3.237040 3.661498 3.613191 4.973689 4.631658 6.275447 5.749570 7.129516 6.905846 3.293515 7.976710 1.086435 3.528203 6.202141 5.834856 7.411992 7.273186 3.555220 4.290518 6.764874 5.886470 8.150650 7.798333 3.727444 8.138171 8.741052 8.195647 1.782468 1.774106 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:-1.3528,.8777,.8924;3.1745,-.213,1.3165;-5.2114,-1.0997,.9985;-1.1507,-.9398,-1.3607;-4.15,-3.0273,.5204;.1917,1.8136,-.5778;2.498,1.2408,-.3622;3.1506,-2.3021,-1.5792;-3.3868,.5231,-.3124;-2.4362,1.4169,.1898;-3.2046,-.9466,-.215;-4.5271,1.0735,-.9153;-2.6,2.795,.1123;-4.7019,2.4481,-1.0139;-3.7361,3.3132,-.4976;-.0874,1.023,.4586;-4.2024,-1.8155,.4481;-2.1237,-1.5838,-.7149;.8908,.3097,1.1523;2.1808,.47,.6729;4.4719,-.131,.8383;4.8685,-.8757,-.2825;5.3935,.6271,1.5436;6.2086,-.8349,-.6928;6.7233,.6568,1.1297;7.1308,-.0707,.0115;1.4709,1.8751,-.932;-6.2202,-1.8656,1.6771;.0063,-1.7151,-1.7214;3.9174,-1.6629,-.9982;-5.2823,.4015,-1.3035;-1.8358,3.4423,.5214;-5.5907,2.8458,-1.4899;-3.8674,4.3868,-.5671;-2.0291,-2.6616,-.6056;.653,-.333,1.987;5.0551,1.1854,2.4071;6.5113,-1.4073,-1.5607;7.4415,1.2515,1.6818;8.1649,-.0446,-.3095;1.7095,2.5119,-1.7783;-5.7836,-2.4247,2.5068;-6.9401,-1.1362,2.043;-6.6969,-2.5676,.9904;-.2715,-2.5426,-2.3797;.5075,-2.0959,-.8301;.6763,-1.039,-2.245; 0.3550111 0.0773897 0.0704265 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= 759 1.00D-06 EigRej= 8.71D-07 NBFU= 759 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= 774 773 773 774 774 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.33695937254 -1389.33695937 1 1.383862662974e+03 -8.782721087634e+03 3.239189681209e+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 3.8583 321.34 0.0024 0.000 105 106 0.70465 -1389.19516823 2 Singlet-A 4.3459 285.29 0.0018 0.000 104 106 0.68803 3 Singlet-A 4.3599 284.37 0.0128 0.000 105 107 0.63365 105 108 0.23280 105 109 -0.16256 4 Singlet-A 4.6026 269.38 0.0768 0.000 103 109 0.11115 104 109 -0.12953 105 107 -0.17914 105 108 0.55948 105 109 0.11068 105 110 -0.28361 5 Singlet-A 4.6650 265.77 0.0436 0.000 103 108 0.12028 103 109 0.11863 105 107 0.15209 105 109 0.61197 105 110 0.18846 6 Singlet-A 4.7488 261.09 0.0071 0.000 101 106 0.11877 102 106 0.15923 103 106 0.27132 104 107 0.49262 104 108 0.26608 7 Singlet-A 4.7765 259.57 0.0003 0.000 102 106 0.26495 103 106 0.45497 104 107 -0.14797 104 108 -0.13405 104 109 -0.10483 105 108 -0.19685 105 110 -0.29406 8 Singlet-A 4.7944 258.60 0.0085 0.000 103 106 0.39762 104 107 -0.24382 104 109 0.19094 105 107 -0.13055 105 108 0.19014 105 110 0.38586 9 Singlet-A 4.7981 258.40 0.0250 0.000 99 106 0.16755 99 108 0.11174 101 106 -0.16160 101 107 -0.13174 102 106 0.51319 103 106 -0.19715 105 110 0.19357 10 Singlet-A 4.9020 252.93 0.0187 0.000 101 106 -0.18275 103 107 0.10811 103 108 0.16336 103 109 0.18477 104 108 0.19742 104 109 0.39236 105 110 -0.26265 105 111 0.21383 105 113 0.13124 PT28221.400S 2022-04-25T22:10:29.000 -19.19856 -19.18186 -19.17228 -19.16232 -19.09908 -14.32963 -14.32862 -14.32410 -10.30025 -10.29702 -10.29674 -10.27770 -10.25912 -10.24624 -10.24065 -10.24047 -10.22826 -10.22564 -10.22053 -10.21917 -10.21450 -10.20972 -10.20865 -10.19693 -10.19272 -10.18461 -10.17897 -10.17838 -10.17728 -10.17512 -1.12672 -1.11090 -1.10204 -1.08863 -1.01180 -1.00185 -0.93186 -0.90886 -0.89606 -0.86962 -0.82118 -0.81546 -0.80565 -0.78557 -0.75405 -0.75172 -0.73701 -0.70202 -0.69514 -0.68624 -0.67262 -0.65078 -0.62857 -0.62052 -0.60572 -0.59029 -0.57130 -0.56507 -0.55678 -0.54024 -0.52465 -0.51741 -0.51166 -0.50482 -0.49485 -0.49195 -0.49035 -0.48281 -0.47931 -0.47266 -0.47143 -0.46671 -0.46393 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0.21798 0.21892 0.22062 0.22634 0.22692 0.22860 0.23225 0.23438 0.23635 0.23813 0.24046 0.24150 0.24531 0.24914 0.25103 0.25346 0.25632 0.25834 0.26057 0.26273 0.26781 0.26871 0.27100 0.27514 0.27751 0.28012 0.28296 0.28373 0.28718 0.28784 0.28964 0.29396 0.29718 0.30037 0.30242 0.30329 0.30460 0.30777 0.31299 0.31601 0.31809 0.31954 0.32294 0.32400 0.32557 0.32817 0.33062 0.33580 0.34000 0.34178 0.34389 0.34619 0.35067 0.35538 0.35785 0.36177 0.36561 0.36824 0.37362 0.37713 0.37891 0.38308 0.38621 0.38910 0.39132 0.39591 0.39716 0.40558 0.41006 0.41512 0.42384 0.42848 0.43573 0.43814 0.44198 0.45043 0.45177 0.45674 0.45945 0.46287 0.46659 0.47995 0.48356 0.49114 0.49651 0.50061 0.51047 0.51483 0.51836 0.51979 0.52644 0.53199 0.53430 0.54260 0.54634 0.54691 0.55888 0.56349 0.56531 0.56898 0.57425 0.57806 0.58169 0.58378 0.59381 0.59895 0.60249 0.60738 0.60923 0.61559 0.61822 0.62902 0.63773 0.64051 0.64490 0.64875 0.65319 0.65772 0.66120 0.66591 0.66907 0.67555 0.67684 0.68286 0.68620 0.68738 0.69129 0.69454 0.69778 0.69888 0.70612 0.70702 0.71333 0.71592 0.72207 0.72935 0.72991 0.73325 0.73843 0.74077 0.74537 0.74750 0.75272 0.75733 0.76159 0.76446 0.76751 0.77011 0.77535 0.77785 0.78834 0.79525 0.79806 0.80924 0.81191 0.81628 0.82020 0.82413 0.82748 0.83140 0.83730 0.84072 0.84595 0.85167 0.86093 0.86726 0.87606 0.88142 0.89253 0.90327 0.91346 0.91832 0.92166 0.92930 0.93267 0.93839 0.94316 0.94987 0.95282 0.95813 0.96569 0.97181 0.97509 0.98319 0.98663 0.99879 1.00192 1.00513 1.01889 1.02070 1.02455 1.02892 1.03893 1.04504 1.04920 1.05391 1.05654 1.06787 1.07054 1.07252 1.07378 1.08585 1.08904 1.09355 1.09564 1.09893 1.10606 1.11277 1.12146 1.13152 1.13557 1.14345 1.14853 1.15106 1.16209 1.16506 1.16734 1.17523 1.18963 1.19775 1.20167 1.21650 1.22489 1.22800 1.23259 1.25547 1.25757 1.27685 1.28558 1.29469 1.30500 1.31417 1.31666 1.32798 1.33925 1.34659 1.36402 1.37233 1.37924 1.38885 1.39893 1.41495 1.42001 1.42221 1.43601 1.43974 1.44324 1.45693 1.46761 1.46867 1.47229 1.48210 1.49311 1.49723 1.50842 1.51581 1.52752 1.53093 1.53676 1.54127 1.54389 1.54524 1.55702 1.55779 1.56232 1.56867 1.57551 1.58143 1.58329 1.59342 1.60624 1.61124 1.62032 1.62421 1.62915 1.64000 1.64704 1.64861 1.65347 1.65957 1.67481 1.67931 1.68496 1.69513 1.70085 1.70980 1.71782 1.72015 1.72733 1.73254 1.73707 1.74715 1.74856 1.75322 1.76092 1.76388 1.77033 1.77596 1.78864 1.79685 1.80431 1.80714 1.81113 1.82211 1.83533 1.84290 1.84974 1.85620 1.87143 1.88099 1.88793 1.89391 1.89803 1.90241 1.91102 1.91222 1.92057 1.93581 1.93659 1.94375 1.94744 1.95363 1.96875 1.98138 1.99173 1.99612 1.99905 2.00741 2.00920 2.02054 2.02564 2.03114 2.03477 2.04489 2.05300 2.05619 2.06796 2.07508 2.08954 2.09650 2.10918 2.11414 2.12470 2.13465 2.14934 2.15112 2.15940 2.17463 2.18738 2.21099 2.21512 2.21987 2.22884 2.23555 2.24705 2.25921 2.29369 2.30009 2.30126 2.31736 2.32876 2.34451 2.35491 2.37698 2.38341 2.39835 2.40568 2.41290 2.42710 2.43193 2.44600 2.45668 2.47583 2.48060 2.48704 2.50659 2.51488 2.53298 2.54186 2.55505 2.55793 2.56587 2.57746 2.60639 2.62148 2.62845 2.63637 2.65362 2.65761 2.66987 2.67712 2.68066 2.68382 2.69170 2.70076 2.70424 2.70583 2.71003 2.71305 2.72454 2.73241 2.74703 2.75034 2.75524 2.76474 2.76950 2.78052 2.79216 2.79361 2.80052 2.80161 2.81033 2.81667 2.81965 2.82576 2.82932 2.83423 2.85148 2.85399 2.86916 2.87196 2.87702 2.88567 2.88942 2.89517 2.90395 2.90711 2.91484 2.92830 2.94225 2.95344 2.97523 2.98287 2.98982 3.00245 3.00984 3.01947 3.02917 3.04909 3.06550 3.07450 3.07898 3.09694 3.10084 3.11149 3.11903 3.11994 3.12923 3.13444 3.13964 3.15513 3.16497 3.18071 3.19208 3.21132 3.22579 3.23151 3.23977 3.25917 3.29547 3.31066 3.31949 3.32734 3.35997 3.36076 3.37671 3.38085 3.39582 3.39789 3.40243 3.41901 3.44840 3.46349 3.51312 3.53374 3.55111 3.57918 3.58569 3.59256 3.59853 3.62265 3.65247 3.68020 3.71552 3.73746 3.74015 3.77798 3.79485 3.82447 3.83796 3.85486 3.87221 3.89150 3.96420 3.97583 3.98211 4.00544 4.01242 4.03579 4.04148 4.07179 4.07696 4.09246 4.11054 4.11707 4.13706 4.15050 4.17502 4.19075 4.19776 4.26054 4.30516 4.35908 4.43663 4.46251 4.60101 4.65137 4.81128 4.85110 4.91203 5.02444 5.08920 5.10234 5.14436 5.18023 5.24053 5.26516 5.40964 5.43441 5.44316 5.47043 5.65317 5.81226 5.87234 5.87784 5.99754 23.54359 23.62022 23.74093 23.76738 23.87368 23.91015 23.92194 23.92489 23.93521 23.94400 23.95199 23.95565 23.97934 24.01769 24.05387 24.06535 24.09875 24.10336 24.15862 24.18139 24.20496 24.46442 35.64206 35.69152 35.89414 49.91466 49.94152 49.96454 50.00101 50.05345 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 0.096352 0.054725 -0.077616 0.018530 -0.306867 0.095552 0.052835 -0.152949 0.615445 -0.147326 0.179025 -0.378640 0.221464 -0.335163 -0.006475 -0.828523 -0.102645 -0.331749 -0.121749 -0.610759 -1.120295 2.318593 0.626569 -0.534694 -0.272615 0.064275 0.192246 -0.182330 -0.209863 -1.285479 0.126576 0.133524 0.124926 0.126189 0.151341 0.150327 0.136411 0.144220 0.142385 0.139199 0.136647 0.157421 0.151479 0.159334 0.151724 0.162612 0.175810 -0.00000 4.0406 2.6664 1.2216 4.9928 -128.3054 -179.1483 -169.8701 0.0551 3.4959 1.3421 30.8025 -20.0403 -10.7621 0.0551 3.4959 1.3421 138.1119 59.8845 20.1157 -10.1020 31.3422 27.5552 -11.5828 -5.1538 3.0703 22.5488 -12998.3860 -2970.3830 -1196.8980 247.7770 -118.2246 -95.6163 -14.5978 -49.6810 -10.8983 -3289.8607 -2761.1105 -682.8934 18.5405 51.1686 129.7902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-04-25T00:00:00.000 0 Electronic spectrum azoxystrobin_E CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.3369594 RMSD=4.949e-09 PG=C01 [X(C22H17N3O5)] 0 -1.3817054207 -1.1664176407 0.3257523528 0 3.284991494 -0.9639875504 0.1085368423 0 -4.7813867681 -1.1002933954 -2.3663572951 0 -1.1355694846 1.4629844463 -0.8769360519 0 -3.4589713702 -0.0961144924 -3.8874049033 0 -0.2218939419 0.1550916187 1.8526683852 0 2.1583967146 0.2626179956 1.7256797064 0 3.2801727645 2.3344718931 -1.25905771 0 -3.4516338499 -0.0745225215 -0.1617199656 0 -2.6219788272 -0.6990724296 0.7744438923 0 -2.9988154918 0.1949354901 -1.5491456403 0 -4.7372066488 0.2891747427 0.2644360762 0 -3.037998987 -0.9645694422 2.0738829796 0 -5.1659520523 0.0440912252 1.5628324871 0 -4.3146175885 -0.5860272318 2.4716050869 0 -0.2256783643 -0.6821495171 0.8152959347 0 -3.7358721384 -0.3184228665 -2.7253832756 0 -1.8909599116 0.9148034555 -1.8295988645 0 0.9420149495 -1.1077207349 0.1810001873 0 2.1137949467 -0.5810011474 0.6998065843 0 4.478126021 -0.4191770487 0.5537789462 0 4.8609846431 0.8740103065 0.1676220856 0 5.3286510028 -1.2103317682 1.3102330414 0 6.111553056 1.36616743 0.567377304 0 6.5706246206 -0.7128027561 1.6980904752 0 6.961456484 0.5745646223 1.3300547512 0 0.972382927 0.5832730249 2.2476319771 0 -5.5458039865 -1.6539787479 -3.4498566042 0 0.0882986617 2.0868796135 -1.3042127139 0 3.9855855699 1.6798107975 -0.6203277476 0 -5.4017896726 0.765860639 -0.4453636213 0 -2.3577186627 -1.4548341669 2.7572430672 0 -6.163194992 0.3409822844 1.866423811 0 -4.6434222573 -0.7843251839 3.4851162971 0 -1.5922618299 1.0727629854 -2.8632504264 0 0.9273283098 -1.7815601238 -0.6627976568 0 5.0042990584 -2.2055878239 1.5863268959 0 6.4029039373 2.3662492145 0.2715837648 0 7.2330111621 -1.3326565409 2.29077669 0 7.9268056599 0.959942979 1.634335121 0 0.9874084137 1.26986298 3.088494085 0 -4.9177717095 -2.2901497138 -4.0761916267 0 -6.3342359346 -2.2378855944 -2.9790237827 0 -5.9698128896 -0.8593868625 -4.0667323312 0 -0.1155327171 2.8993398602 -2.0067494714 0 0.7550475711 1.3537093409 -1.7606762746 0 0.5571024303 2.4854020275 -0.408810731 Gaussian 16 25-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 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:-1.3817,-1.1664,.3258;3.285,-.964,.1085;-4.7814,-1.1003,-2.3664;-1.1356,1.463,-.8769;-3.459,-.0961,-3.8874;-.2219,.1551,1.8527;2.1584,.2626,1.7257;3.2802,2.3345,-1.2591;-3.4516,-.0745,-.1617;-2.622,-.6991,.7744;-2.9988,.1949,-1.5491;-4.7372,.2892,.2644;-3.038,-.9646,2.0739;-5.166,.0441,1.5628;-4.3146,-.586,2.4716;-.2257,-.6822,.8153;-3.7359,-.3184,-2.7254;-1.891,.9148,-1.8296;.942,-1.1077,.181;2.1138,-.581,.6998;4.4781,-.4192,.5538;4.861,.874,.1676;5.3287,-1.2103,1.3102;6.1116,1.3662,.5674;6.5706,-.7128,1.6981;6.9615,.5746,1.3301;.9724,.5833,2.2476;-5.5458,-1.654,-3.4499;.0883,2.0869,-1.3042;3.9856,1.6798,-.6203;-5.4018,.7659,-.4454;-2.3577,-1.4548,2.7572;-6.1632,.341,1.8664;-4.6434,-.7843,3.4851;-1.5923,1.0728,-2.8632;.9273,-1.7816,-.6628;5.0043,-2.2056,1.5863;6.4029,2.3662,.2716;7.233,-1.3327,2.2908;7.9268,.9599,1.6343;.9874,1.2699,3.0885;-4.9178,-2.2902,-4.0762;-6.3342,-2.2379,-2.979;-5.9698,-.8594,-4.0667;-.1155,2.8993,-2.0067;.755,1.3537,-1.7607;.5571,2.4854,-.4088; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/azoxystrobin_E/gas/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point azoxystrobin_E CONF13 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 2770.3844123675 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 -0.0526282894 0.000000 4.676133 0.000000 4.337010 8.438610 0.000000 2.901861 5.138357 4.699016 0.000000 4.817808 7.886811 2.251831 4.109977 0.000000 2.328738 4.073399 6.337598 3.161665 6.594711 0.000000 4.066234 2.321406 8.170856 4.366314 7.949228 2.386100 0.000000 6.041602 3.570738 8.832467 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8.195647 1.782468 1.774106 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:-1.3528,.8777,.8924;3.1745,-.213,1.3165;-5.2114,-1.0997,.9985;-1.1507,-.9398,-1.3607;-4.15,-3.0273,.5204;.1917,1.8136,-.5778;2.498,1.2408,-.3622;3.1506,-2.3021,-1.5792;-3.3868,.5231,-.3124;-2.4362,1.4169,.1898;-3.2046,-.9466,-.215;-4.5271,1.0735,-.9153;-2.6,2.795,.1123;-4.7019,2.4481,-1.0139;-3.7361,3.3132,-.4976;-.0874,1.023,.4586;-4.2024,-1.8155,.4481;-2.1237,-1.5838,-.7149;.8908,.3097,1.1523;2.1808,.47,.6729;4.4719,-.131,.8383;4.8685,-.8757,-.2825;5.3935,.6271,1.5436;6.2086,-.8349,-.6928;6.7233,.6568,1.1297;7.1308,-.0707,.0115;1.4709,1.8751,-.932;-6.2202,-1.8656,1.6771;.0063,-1.7151,-1.7214;3.9174,-1.6629,-.9982;-5.2823,.4015,-1.3035;-1.8358,3.4423,.5214;-5.5907,2.8458,-1.4899;-3.8674,4.3868,-.5671;-2.0291,-2.6616,-.6056;.653,-.333,1.987;5.0551,1.1854,2.4071;6.5113,-1.4073,-1.5607;7.4415,1.2515,1.6818;8.1649,-.0446,-.3095;1.7095,2.5119,-1.7783;-5.7836,-2.4247,2.5068;-6.9401,-1.1362,2.043;-6.6969,-2.5676,.9904;-.2715,-2.5426,-2.3797;.5075,-2.0959,-.8301;.6763,-1.039,-2.245; 0.3550111 0.0773897 0.0704265 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= 1.12D-06 NBF= 1323 NBsUse= 1316 1.00D-06 EigRej= 9.90D-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= 1440 1436 1439 1440 1440 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1389.34207702733 -1389.43856213347 -0.096485106133 -1389.43861603869 -0.000053905223 -1389.43903437338 -0.000418334689 -1389.43908869490 -0.000054321519 -1389.43910478770 -0.000016092807 -1389.43910659410 -0.000001806391 -1389.43910670929 -0.000000115193 -1389.43910672867 -0.000000019378 -1389.43910672973 -0.000000001064 -1389.43910672978 -0.000000000047 -1389.43910672991 -0.000000000131 -1389.43910673 12 1.383375255042e+03 -8.782766840969e+03 3.239620695119e+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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5.94380 5.94954 5.95491 5.96550 5.97879 6.01352 6.02311 6.03319 6.06196 6.07569 6.09496 6.13314 6.16308 6.18439 6.30735 6.32260 6.35597 6.39439 6.41119 6.43146 6.44456 6.47685 6.50015 6.52355 6.56704 6.64985 6.65933 6.78450 6.81864 6.84359 6.89165 6.93863 6.98657 7.01703 7.06080 7.06652 7.09583 7.10365 7.11104 7.12039 7.14001 7.14543 7.15594 7.16463 7.18217 7.18783 7.20655 7.20679 7.21460 7.23328 7.23779 7.26742 7.27674 7.28653 7.29009 7.30523 7.31488 7.32536 7.33513 7.34420 7.34914 7.36098 7.36693 7.37424 7.37854 7.38695 7.39467 7.40466 7.41539 7.42277 7.43009 7.44070 7.44577 7.45621 7.47728 7.48244 7.48682 7.49515 7.50821 7.50896 7.51595 7.53282 7.54323 7.55274 7.56636 7.59004 7.60238 7.61611 7.63142 7.65802 7.67133 7.68786 7.69638 7.70846 7.71208 7.72855 7.74137 7.76849 7.82968 7.87164 7.88652 7.89266 7.89722 7.91338 7.92864 7.94028 7.94868 7.96025 7.96763 7.97451 7.98390 7.99066 7.99654 8.00521 8.01679 8.05895 8.06455 8.10634 8.10915 8.11602 8.15384 8.17437 8.19595 8.20024 8.25048 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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 -0.646297 -0.721705 -0.505506 -0.395169 -0.778502 -0.821245 -0.819292 -1.067287 0.333180 0.573515 0.161124 -0.185146 -0.145212 -0.409904 -0.174239 0.508146 0.620703 0.083818 -0.423435 0.668680 -0.065873 1.325993 0.071710 -0.380999 -0.008435 -0.400080 0.654714 -0.041757 -0.065626 0.528704 0.128712 0.137333 0.131773 0.132020 0.191681 0.151340 0.147714 0.152494 0.141153 0.140708 0.150668 0.152519 0.143327 0.156696 0.143505 0.162783 0.160998 -0.00000 4.0590 2.7164 1.2750 5.0477 -129.1396 -179.2104 -169.3041 -0.3663 3.7640 1.2058 30.0784 -19.9923 -10.0861 -0.3663 3.7640 1.2058 139.5730 58.3837 20.1418 -8.3314 32.7776 27.5516 -11.3360 -4.7717 3.1458 20.1322 -13077.4830 -2969.8088 -1195.1283 228.3352 -107.6718 -90.4891 -14.6391 -46.1924 -10.6839 -3293.6368 -2762.2128 -682.9586 20.1952 52.1083 126.1181 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-04-25T00:00:00.000 0 Single Point azoxystrobin_E CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1389.4391067 RMSD=7.586e-09 Dipole=1.4291639,-0.6150581,1.2341501 Quadrupole=21.4468253,-7.7334253,-13.7134,-0.4583517,6.529417,0.7588255 PG=C01 [X(C22H17N3O5)] 0 -1.3817054207 -1.1664176407 0.3257523528 0 3.284991494 -0.9639875504 0.1085368423 0 -4.7813867681 -1.1002933954 -2.3663572951 0 -1.1355694846 1.4629844463 -0.8769360519 0 -3.4589713702 -0.0961144924 -3.8874049033 0 -0.2218939419 0.1550916187 1.8526683852 0 2.1583967146 0.2626179956 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0.765860639 -0.4453636213 0 -2.3577186627 -1.4548341669 2.7572430672 0 -6.163194992 0.3409822844 1.866423811 0 -4.6434222573 -0.7843251839 3.4851162971 0 -1.5922618299 1.0727629854 -2.8632504264 0 0.9273283098 -1.7815601238 -0.6627976568 0 5.0042990584 -2.2055878239 1.5863268959 0 6.4029039373 2.3662492145 0.2715837648 0 7.2330111621 -1.3326565409 2.29077669 0 7.9268056599 0.959942979 1.634335121 0 0.9874084137 1.26986298 3.088494085 0 -4.9177717095 -2.2901497138 -4.0761916267 0 -6.3342359346 -2.2378855944 -2.9790237827 0 -5.9698128896 -0.8593868625 -4.0667323312 0 -0.1155327171 2.8993398602 -2.0067494714 0 0.7550475711 1.3537093409 -1.7606762746 0 0.5571024303 2.4854020275 -0.408810731