Gaussian 16 GINC-BELVIS25 APULGAR Optimization pyraclostrobin CONF58 water EM64L-G16RevC.01 11-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 101 101 710 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C19H18ClN3O4)] C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 369.67399999999975 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;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1097,-.8563,-1.4662;2.4933,-1.627,1.0954;.993,.7498,-1.8053;-.5903,1.5973,-.0193;1.067,1.8827,1.4831;-.9021,-1.4364,1.2581;1.5081,1.1488,-.601;.2258,-1.5528,.5327;3.6062,-.075,-.3556;2.9177,1.1354,-.4682;2.9019,-1.3998,-.2591;4.994,-.0353,-.2785;3.6014,2.3434,-.494;1.1976,-1.5239,1.409;-2.1413,-1.3245,.6119;5.6822,1.1696,-.2987;4.9846,2.3632,-.3994;-.6358,-1.3394,2.582;.7209,-1.401,2.7311;-3.3256,-1.3825,1.3407;-2.1926,-1.1413,-.7668;.6722,1.5715,.3763;-4.5452,-1.236,.7029;-3.4127,-1.0041,-1.4063;-4.5842,-1.0446,-.6686;1.0235,1.8015,-2.7685;-1.5573,2.0361,.935;2.0593,-1.4739,-.9432;3.5979,-2.2003,-.5092;5.5432,-.9653,-.1958;3.0453,3.2673,-.5908;6.7621,1.1736,-.2345;5.5128,3.3068,-.4154;-1.4069,-1.2184,3.3244;1.2901,-1.3458,3.6434;-3.3219,-1.5459,2.4094;-1.2835,-1.0923,-1.3471;-5.4574,-1.2781,1.2818;-3.4392,-.8579,-2.4775;.4803,2.682,-2.4215;2.0463,2.0817,-3.028;.5327,1.4023,-3.6536;-1.4223,3.0912,1.1728;-1.5228,1.4506,1.8531;-2.5244,1.8994,.4598; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3630146/Gau-18547.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3630146/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyraclostrobin CONF58 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.7316 1.4329 1.3371 1.3693 1.4265 1.3233 1.4277 1.2156 1.3461 1.402 1.3539 1.4159 1.3537 1.3088 1.397 1.5035 1.3905 1.3883 1.0879 1.0898 1.3877 1.0831 1.3867 1.0826 1.4108 1.3919 1.3918 1.3862 1.0818 1.0815 1.3662 1.0772 1.0767 1.384 1.0811 1.3843 1.0796 1.3854 1.0812 1.385 1.0814 1.0912 1.0917 1.088 1.09 1.0894 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 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 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 119.0708 111.7761 116.8963 119.9456 111.6115 128.2282 117.0132 119.5804 123.3708 105.0365 122.5314 118.1408 119.279 120.426 118.6989 120.8455 109.5131 111.2633 106.4179 112.4872 109.4732 107.4736 121.2568 119.0646 119.6777 120.1554 119.4287 120.4158 124.1047 123.6407 112.2405 120.4956 119.9784 119.5233 119.9433 119.8269 120.2298 119.6505 119.9068 120.4393 107.3852 122.7667 129.8385 103.721 128.3022 127.9635 120.2738 121.3926 118.333 120.2106 120.488 119.297 125.2454 112.2972 122.4573 119.712 119.5123 120.7748 119.773 119.5104 120.7147 119.7216 119.781 120.4974 111.6841 111.7034 105.6125 109.5631 109.2772 108.8762 111.0637 112.129 105.7847 109.4188 109.1175 109.222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 23 106.8452 -18.1374 -134.9169 17.5359 -163.9372 -81.6952 96.2108 -57.4225 65.6774 -176.1083 0.4496 -179.6845 66.8568 -55.9101 -174.876 174.9149 -0.189 171.4165 -9.1907 -14.381 165.0118 -0.2914 178.6821 -174.8892 4.0842 -72.8733 105.1615 109.3074 -72.6579 -3.1028 176.7675 174.6632 -5.4665 179.2725 0.5975 -4.9545 177.0534 177.6064 -0.3857 -82.2886 41.9824 161.3928 95.1224 -140.6066 -21.1961 0.6356 -179.7022 -176.8891 2.7731 -178.4232 1.4363 -0.397 179.4626 -0.102 179.824 -179.7622 0.1639 0.9391 -179.7232 -178.919 0.4187 -179.4521 1.8018 -0.7698 -179.5159 178.2838 -1.9944 -1.1117 178.6101 -178.7373 0.4951 0.6614 179.8938 -0.6929 179.9731 179.3814 0.0473 0.6064 179.3583 -178.2694 0.4825 0.6554 -179.6883 -179.0748 0.5816 0.2407 179.7365 -179.0009 0.495 -179.8084 0.258 0.5397 -179.3939 179.3608 -0.7057 -0.1289 179.8047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 737 A 710 A 1133 737 2719.2058470441 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 710 RedAO= T EigKep= 1.75D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.48D-07 NBFU= 706 Berny optimization. local minimum Step number 18 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00422 0.00820 0.00945 0.01362 0.01551 0.01716 0.01885 0.01942 0.02039 0.02090 0.02174 0.02211 0.02233 0.02236 0.02249 0.02251 0.02260 0.02262 0.02264 0.02268 0.02275 0.02278 0.02288 0.02291 0.02293 0.02297 0.02336 0.02435 0.02589 0.02900 0.03041 0.03735 0.04611 0.07012 0.08104 0.09002 0.10207 0.10269 0.10328 0.10777 0.10956 0.11427 0.14697 0.15631 0.15941 0.15971 0.15991 0.15996 0.15999 0.15999 0.16000 0.16001 0.16003 0.16011 0.16065 0.16071 0.16116 0.16132 0.16532 0.21452 0.21998 0.22009 0.22714 0.22910 0.23233 0.24213 0.24401 0.24516 0.24781 0.24943 0.25000 0.25003 0.25044 0.25158 0.25374 0.25506 0.26187 0.27577 0.29159 0.31504 0.33125 0.34058 0.34638 0.34677 0.34853 0.34915 0.35033 0.35232 0.35273 0.35415 0.35627 0.35683 0.35789 0.35827 0.35843 0.35854 0.35885 0.36150 0.36366 0.36414 0.38763 0.41533 0.41726 0.42869 0.43073 0.43262 0.43437 0.43522 0.44997 0.45916 0.47285 0.47455 0.47521 0.47767 0.47879 0.48041 0.48234 0.48507 0.49412 0.51131 0.53422 0.54650 0.57526 0.59275 0.61390 0.64105 0.97270 2.98928 -3.04349185e-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 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 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 D95 D96 D97 3.33981 2.76233 2.56021 2.64547 2.73370 2.52786 2.73584 2.31830 2.58868 2.67337 2.58174 2.70114 2.57444 2.49842 2.65280 2.84726 2.63981 2.63345 2.05363 2.05784 2.63554 2.04951 2.63297 2.04737 2.67569 2.64167 2.64136 2.63357 2.04827 2.04778 2.59648 2.03577 2.03570 2.62856 2.04433 2.62827 2.04111 2.62810 2.04528 2.62757 2.04547 2.06382 2.06466 2.05973 2.06105 2.05877 2.05464 2.06734 1.93878 2.02664 2.09818 1.94337 2.23452 2.03501 2.08388 2.16421 1.82478 2.12978 2.06086 2.09216 2.09660 2.07224 2.11397 1.91407 1.91599 1.84188 1.95940 1.92450 1.90433 2.11409 2.07594 2.09313 2.09328 2.07790 2.11200 2.15908 2.15945 1.96451 2.09712 2.09222 2.09367 2.09506 2.09117 2.09695 2.08896 2.09237 2.10179 1.87597 2.13080 2.27597 1.81602 2.23150 2.23523 2.09600 2.11001 2.07717 2.09533 2.09458 2.09297 2.17812 1.96326 2.14180 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0.00008 0.00023 0.00015 0.00008 -0.00000 -0.00010 -0.00010 0.00006 0.00006 -0.00006 0.00010 -0.00007 0.00001 -0.00012 -0.00004 0.00008 0.00008 0.00012 0.00013 0.00013 0.00017 0.00002 0.00001 -0.00003 -0.00004 0.00010 0.00009 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 0.00004 0.00008 -0.00013 -0.00008 -0.00006 -0.00004 -0.00003 -0.00001 0.00005 0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00010 0.00005 0.00006 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00008 0.00013 -0.00003 -0.00006 -0.00006 -0.00002 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00007 0.00001 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00003 0.00002 -0.00000 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00003 -0.00001 -0.00000 -0.00003 -0.00009 0.00006 0.00001 0.00004 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00003 -0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00003 0.00002 -0.00003 0.00000 -0.00004 0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00032 -0.00037 -0.00035 0.00039 0.00027 0.00010 -0.00013 -0.00053 -0.00053 -0.00055 -0.00003 -0.00005 0.00011 0.00009 0.00011 -0.00010 -0.00005 0.00018 0.00015 0.00012 0.00010 0.00001 0.00003 0.00007 0.00008 0.00020 0.00015 0.00045 0.00040 0.00018 0.00015 -0.00008 -0.00010 -0.00004 0.00007 -0.00012 -0.00007 -0.00010 -0.00004 0.00007 0.00007 0.00017 0.00004 0.00004 0.00014 0.00004 0.00003 0.00006 0.00006 0.00006 0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00005 0.00003 0.00005 0.00007 -0.00006 -0.00004 -0.00005 -0.00004 -0.00003 -0.00001 0.00005 0.00002 0.00003 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 3.33973 2.76246 2.56019 2.64541 2.73364 2.52784 2.73580 2.31828 2.58865 2.67337 2.58176 2.70113 2.57450 2.49842 2.65282 2.84724 2.63981 2.63345 2.05363 2.05783 2.63554 2.04951 2.63297 2.04737 2.67570 2.64168 2.64136 2.63356 2.04826 2.04778 2.59647 2.03577 2.03570 2.62855 2.04433 2.62826 2.04111 2.62812 2.04529 2.62758 2.04548 2.06384 2.06467 2.05973 2.06106 2.05878 2.05464 2.06735 1.93881 2.02667 2.09821 1.94336 2.23449 2.03502 2.08390 2.16417 1.82480 2.12979 2.06087 2.09213 2.09658 2.07228 2.11396 1.91406 1.91596 1.84179 1.95947 1.92451 1.90437 2.11409 2.07594 2.09313 2.09329 2.07790 2.11199 2.15909 2.15946 1.96449 2.09713 2.09223 2.09365 2.09505 2.09118 2.09695 2.08897 2.09235 2.10179 1.87596 2.13082 2.27595 1.81603 2.23150 2.23522 2.09601 2.11001 2.07716 2.09533 2.09460 2.09294 2.17815 1.96323 2.14180 2.08224 2.09412 2.10678 2.08326 2.09421 2.10564 2.08334 2.08412 2.11572 1.92404 1.92939 1.82928 1.93215 1.92573 1.92085 1.92092 1.92891 1.83273 1.92455 1.92914 1.92584 1.86921 -0.29136 -2.34129 0.35694 -2.80401 -1.48802 1.63952 -1.06318 1.07876 -3.13534 -0.03830 3.09957 1.16534 -0.96458 -3.04130 3.02070 -0.00288 2.90948 -0.25247 -0.37178 2.74946 -0.00703 3.10539 -3.01911 0.09331 -1.22722 1.88529 1.92913 -1.24154 -0.07165 3.06631 3.05479 -0.09043 3.13592 0.01176 -0.06715 3.10422 3.10450 -0.00731 -1.45859 0.67629 2.80375 1.65242 -2.49589 -0.36843 0.01315 -3.13589 -3.09905 0.03509 -3.11950 0.02385 -0.00728 3.13607 -0.00443 3.13750 -3.13850 0.00343 0.01619 -3.13824 -3.12719 0.00156 -3.14017 0.03138 -0.01601 -3.12764 3.10191 -0.04387 -0.01931 3.11810 -3.11222 0.00240 0.00905 3.12367 -0.01045 -3.13913 3.13081 0.00212 0.01319 3.12474 -3.09594 0.01560 0.01414 -3.13739 -3.12334 0.00831 0.00616 3.13419 -3.10849 0.01954 3.14081 0.00124 0.00923 -3.13034 3.13221 -0.01141 0.00427 -3.13935 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001659 0.000391 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.521127e-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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.7674 1.4618 1.3548 1.3999 1.4466 1.3377 1.4477 1.2268 1.3699 1.4147 1.3662 1.4294 1.3623 1.3221 1.4038 1.5067 1.3969 1.3936 1.0867 1.089 1.3947 1.0846 1.3933 1.0834 1.4159 1.3979 1.3977 1.3936 1.0839 1.0836 1.374 1.0773 1.0772 1.391 1.0818 1.3908 1.0801 1.3907 1.0823 1.3905 1.0824 1.0921 1.0926 1.09 1.0907 1.0895 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 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 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 118.4501 111.0839 116.1181 120.217 111.3466 128.0284 116.5974 119.3975 123.9999 104.5521 122.0271 118.0785 119.8721 120.1262 118.7308 121.1217 109.6679 109.7784 105.5319 112.2656 110.2655 109.11 121.1285 118.9428 119.9273 119.9364 119.0548 121.0088 123.7062 123.7275 112.5584 120.1562 119.8753 119.9582 120.0381 119.8155 120.1464 119.6886 119.8837 120.4236 107.485 122.0856 130.4036 104.0503 127.8552 128.0694 120.0922 120.8944 119.013 120.0534 120.0105 119.9182 124.797 112.4865 122.7161 119.3019 119.9852 120.7104 119.3604 119.9903 120.6447 119.3655 119.4102 121.2241 110.2382 110.544 104.8092 110.706 110.3363 110.0587 110.0599 110.5178 105.007 110.2684 110.5322 110.3439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 107.1162 -16.6722 -134.1261 20.4289 -160.673 -85.2634 93.9454 -60.8856 61.8389 -179.61 -2.1928 177.5952 66.7627 -55.2715 -174.2602 173.0792 -0.1623 166.6905 -14.4745 -21.3082 157.5268 -0.4038 177.9238 -172.9862 5.3414 -70.3262 108.0108 110.5054 -71.1577 -4.1153 175.6777 175.0313 -5.1757 179.6774 0.6696 -3.8404 177.8631 177.8805 -0.4161 -83.575 38.7444 160.6334 94.6741 -143.0066 -21.1175 0.7515 -179.6752 -177.5661 2.0072 -178.7377 1.3644 -0.4179 179.6842 -0.254 179.7666 -179.8231 0.1975 0.9261 -179.8082 -179.178 0.0876 -179.9211 1.7942 -0.9137 -179.1984 177.7295 -2.5116 -1.1046 178.6544 -178.3204 0.1362 0.5169 178.9736 -0.5965 -179.8581 179.3828 0.1212 0.7543 179.034 -177.3849 0.8948 0.8099 -179.7599 -178.9536 0.4767 0.3534 179.5771 -178.1047 1.119 179.9539 0.0701 0.5279 -179.3559 179.4636 -0.6527 0.2451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0559410338 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1097,-.8563,-1.4662;2.4933,-1.627,1.0954;.993,.7498,-1.8053;-.5903,1.5973,-.0193;1.067,1.8827,1.4831;-.9021,-1.4364,1.2581;1.5081,1.1488,-.601;.2258,-1.5528,.5327;3.6062,-.075,-.3556;2.9177,1.1354,-.4682;2.9019,-1.3998,-.2591;4.994,-.0353,-.2785;3.6013,2.3434,-.494;1.1976,-1.5239,1.409;-2.1413,-1.3245,.6119;5.6822,1.1696,-.2987;4.9846,2.3632,-.3994;-.6358,-1.3394,2.582;.7209,-1.401,2.7311;-3.3257,-1.3825,1.3407;-2.1926,-1.1413,-.7668;.6722,1.5715,.3763;-4.5452,-1.236,.7029;-3.4127,-1.004,-1.4063;-4.5842,-1.0446,-.6687;1.0235,1.8015,-2.7685;-1.5573,2.0361,.935;2.0593,-1.4739,-.9432;3.5979,-2.2003,-.5092;5.5432,-.9652,-.1958;3.0453,3.2673,-.5908;6.7621,1.1736,-.2345;5.5128,3.3068,-.4154;-1.4069,-1.2184,3.3244;1.2901,-1.3458,3.6434;-3.3219,-1.5459,2.4094;-1.2835,-1.0923,-1.3471;-5.4574,-1.2781,1.2818;-3.4392,-.8579,-2.4774;.4803,2.682,-2.4215;2.0463,2.0817,-3.028;.5327,1.4023,-3.6536;-1.4223,3.0912,1.1728;-1.5228,1.4506,1.8531;-2.5244,1.8994,.4599; 0.000000 9.009213 0.000000 7.289901 4.039015 0.000000 6.211088 4.598583 2.532757 0.000000 8.228339 3.808183 3.478860 2.255071 0.000000 5.905657 3.404601 4.213672 3.306426 3.865804 0.000000 7.924657 3.399002 1.369321 2.223228 2.253074 3.993573 0.000000 6.679779 2.337357 3.369931 3.300580 3.662384 1.346100 3.198125 0.000000 9.810311 2.398503 3.100091 4.529915 3.696031 4.978192 2.441273 3.794706 0.000000 9.298215 3.202445 2.375084 3.566649 2.791257 4.917846 1.415900 3.933712 1.397001 0.000000 9.108337 1.432884 3.264278 4.608238 4.144478 4.095595 2.924916 2.794960 1.503488 2.543834 0.000000 11.197191 3.267237 4.353818 5.823857 4.712041 6.252089 3.695646 5.069149 1.390539 2.391153 2.497800 0.000000 10.270715 4.417954 3.326063 4.283889 3.247143 6.134985 2.412486 5.256277 2.422368 1.388316 3.815256 2.764881 0.000000 7.880878 1.337084 3.942481 3.870213 3.409880 2.106918 3.358549 1.308809 3.318856 3.681656 2.388048 4.413238 4.935163 0.000000 4.504003 4.669471 4.468679 3.367630 4.619297 1.401969 4.572343 2.379408 5.960767 5.728077 5.118419 7.305286 6.903199 3.438443 0.000000 12.021487 4.464729 4.943158 6.293263 4.998312 7.250384 4.185072 6.154217 2.421159 2.769895 3.785931 1.387749 2.397096 5.503013 8.261741 0.000000 11.601166 4.935889 4.529099 5.640093 4.372906 7.199857 3.688009 6.232945 2.801188 2.405078 4.303190 2.401593 1.386659 5.720290 8.087031 1.386164 0.000000 6.825266 3.476187 5.125067 3.923468 3.806502 1.353917 4.573758 2.233287 5.312563 5.296816 4.537744 6.448142 6.401489 2.184323 2.479464 7.383177 7.361248 0.000000 8.035557 2.422411 5.027834 4.274840 3.529921 2.192055 4.269002 2.258540 4.428503 4.636311 3.701122 5.402133 5.720124 1.410777 3.562091 6.356337 6.492273 1.366240 0.000000 3.988264 5.829209 5.752799 4.267465 5.475154 2.425551 5.791636 3.646234 7.255190 6.970767 6.429819 8.582187 8.076633 4.525951 1.391860 9.504865 9.280035 2.962744 4.278763 0.000000 3.989199 5.065674 3.847415 3.259784 4.983146 2.419241 4.355173 2.776159 5.910358 5.602482 5.126317 7.287623 6.766650 4.046480 1.391829 8.220227 7.995569 3.698317 4.559755 2.404934 0.000000 7.435260 3.750143 2.353190 1.323278 1.215611 3.507622 1.353667 3.159847 3.443086 2.438385 3.768814 4.657124 3.151689 3.305132 4.044472 5.071217 4.452583 3.879389 3.792565 5.063498 4.107683 0.000000 2.701271 7.060216 6.395808 4.918432 6.467777 3.690581 6.635542 4.784575 8.301442 7.917724 7.510805 9.664465 8.978386 5.793166 2.407285 10.554159 10.246331 4.338751 5.645531 1.384008 2.775588 5.933822 0.000000 2.701718 6.444099 4.758675 4.081271 6.062143 3.686299 5.431175 4.159290 7.157630 6.747665 6.430171 8.537155 7.825233 5.426840 2.406756 9.416390 9.103119 4.871349 5.861905 2.774337 1.384309 5.147557 2.405291 0.000000 1.731628 7.317206 5.967992 4.832470 6.718287 4.174166 6.475502 4.983790 8.253542 7.814815 7.505759 9.639168 8.860721 6.162420 2.772409 10.508990 10.161107 5.122840 6.311039 2.394932 2.395566 5.963698 1.385449 1.385025 0.000000 7.722883 5.370681 1.426478 3.194412 4.252620 5.514120 2.314985 4.773404 4.001664 3.053370 4.480396 5.033776 3.480264 5.342304 5.587044 5.310611 4.649564 6.422392 6.371334 6.777832 4.796898 3.172742 7.231077 5.422779 6.629959 0.000000 5.903854 5.463594 3.958292 1.427738 2.685366 3.548459 3.541665 4.027544 5.725753 4.775605 5.754654 6.977369 5.361766 4.526295 3.426145 7.394850 6.684686 3.867263 4.497755 3.870135 3.659957 2.344963 4.437085 4.262195 4.606953 4.520204 0.000000 8.208916 2.089850 2.612456 4.160056 4.258878 3.690063 2.701792 2.354955 2.166876 2.787648 1.087948 3.335313 4.141502 2.505546 4.481625 4.530942 4.855618 4.439411 3.911134 5.849929 4.268494 3.597140 6.810653 5.511545 6.662973 3.890094 5.378398 0.000000 9.846744 2.030632 4.143407 5.674698 5.200457 4.894544 3.948650 3.588225 2.130846 3.404513 1.089776 2.586392 4.543722 3.146178 5.912827 3.967965 4.770776 5.312314 4.406306 7.212911 5.892150 4.854860 8.289061 7.168215 8.264828 5.267406 6.827017 1.755917 0.000000 11.722437 3.377452 5.122126 6.649629 5.564658 6.624032 4.573334 5.399090 2.137785 3.373424 2.677520 1.083133 3.848008 4.666045 7.735144 2.141839 3.381128 6.785020 5.657884 9.010637 7.758862 5.521675 10.131975 9.037399 10.138760 5.890770 7.791285 3.599350 2.325476 0.000000 10.078934 5.205967 3.467735 4.041412 3.183030 6.412904 2.617456 5.696028 3.397170 2.139272 4.681085 3.847397 1.082623 5.510803 7.030764 3.382148 2.148244 6.696232 6.183176 8.120382 6.848551 3.072894 8.920192 7.785584 8.764031 3.313458 5.002843 4.855501 5.496030 4.930520 0.000000 13.088941 5.275881 5.994127 7.367715 5.990536 8.232858 5.266797 7.123499 3.396073 3.851662 4.639382 2.142319 3.380265 6.398558 9.285828 1.081797 2.145155 8.305254 7.205567 10.525093 9.264388 6.133353 11.599140 10.470971 11.569249 6.304494 8.445376 5.443207 4.633667 2.462099 4.280760 0.000000 12.390222 5.978516 5.375752 6.350327 5.039566 8.151664 4.552875 7.243356 3.882677 3.384131 5.384540 3.384947 2.141938 6.729448 9.004930 2.147111 1.081497 8.269086 7.418045 10.158329 8.904055 5.202820 11.092848 9.961383 10.997639 5.287390 7.309247 5.921232 5.831269 4.277825 2.473997 2.478731 0.000000 6.722910 4.510725 5.995625 4.447042 4.373539 2.138256 5.432308 3.251350 6.323080 6.215052 5.607167 7.439935 7.235320 3.247351 2.812162 8.311741 8.218680 1.077205 2.216444 2.764743 4.166753 4.560475 4.089207 5.142880 5.105928 7.221579 4.040269 5.503798 6.380296 7.794848 7.434579 9.226046 9.074492 0.000000 9.005807 2.831771 5.845325 5.060962 3.890976 3.240971 4.927990 3.294216 4.792826 5.070548 4.222556 5.551338 6.005837 2.243374 4.578721 6.415407 6.614388 2.199072 1.076749 5.158415 5.623291 4.423373 6.535245 6.908885 7.293315 7.147661 5.184612 4.652364 4.826978 5.742172 6.503029 7.164320 7.480072 2.718793 0.000000 4.823602 5.962278 6.453800 4.820785 5.645853 2.681911 6.297014 4.013490 7.603084 7.375782 6.773303 8.869085 8.455020 4.628875 2.161847 9.786775 9.600429 2.699494 4.058095 1.081072 3.395157 5.459320 2.122354 3.855021 3.364369 7.543080 4.256488 6.340427 7.538491 9.258153 8.526953 10.773669 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4.768607 4.051273 3.118587 4.472743 5.104975 3.579077 5.343318 5.551266 5.405996 4.757427 6.393568 6.350621 6.779057 4.692575 3.186571 7.222759 5.316197 6.572096 0.000000 5.901369 5.485643 4.006597 1.447746 2.691413 3.537863 3.574106 4.058002 5.767560 4.823706 5.773420 7.028130 5.418512 4.525901 3.408113 7.452996 6.746381 3.808565 4.449483 3.916343 3.566516 2.364418 4.470248 4.176365 4.574908 4.543198 0.000000 8.274685 2.095903 2.520924 4.129771 4.269967 3.697331 2.659309 2.346045 2.166094 2.766229 1.086733 3.355442 4.129139 2.501206 4.501180 4.547105 4.858501 4.439844 3.904870 5.870622 4.296049 3.574192 6.842439 5.548119 6.693170 3.837087 5.347483 0.000000 9.922679 2.043300 4.089895 5.689896 5.268578 4.922798 3.948414 3.588810 2.143037 3.415003 1.088961 2.618553 4.567536 3.164521 5.949592 4.005532 4.804407 5.347858 4.439852 7.244898 5.937907 4.881843 8.330772 7.219782 8.306525 5.257304 6.839426 1.772479 0.000000 11.828504 3.404832 5.127783 6.694604 5.632063 6.685883 4.593194 5.445260 2.143368 3.384571 2.696300 1.084553 3.866428 4.707746 7.806445 2.151887 3.397291 6.834639 5.697261 9.087004 7.823579 5.563055 10.215158 9.108538 10.211460 5.951172 7.836724 3.632996 2.364982 0.000000 10.131127 5.240083 3.530820 4.069732 3.174406 6.462204 2.624883 5.757987 3.408078 2.140628 4.685753 3.865086 1.083420 5.544081 7.078557 3.399235 2.161122 6.704429 6.179723 8.211649 6.832129 3.075140 9.003389 7.771061 8.794309 3.416594 5.055493 4.829686 5.512369 4.949620 0.000000 13.187141 5.317271 6.033409 7.418847 6.041104 8.304774 5.291770 7.189248 3.408275 3.862938 4.662949 2.150155 3.393990 6.450753 9.362729 1.083896 2.152728 8.353170 7.242395 10.621201 9.312691 6.171649 11.695788 10.523124 11.638601 6.404418 8.505557 5.468297 4.678586 2.474677 4.300319 0.000000 12.468137 6.025090 5.439184 6.398909 5.064328 8.222477 4.576764 7.318578 3.898096 3.394153 5.403985 3.399921 2.149444 6.781823 9.076014 2.155442 1.083636 8.304545 7.441598 10.264746 8.922731 5.230599 11.193378 9.981024 11.052489 5.406419 7.377003 5.925030 5.867841 4.295841 2.491392 2.486711 0.000000 6.751706 4.544077 5.958632 4.406944 4.375773 2.142571 5.414633 3.275350 6.349066 6.224053 5.645793 7.477624 7.240649 3.263121 2.818747 8.343208 8.236601 1.077285 2.228730 2.789955 4.157878 4.542226 4.107462 5.138158 5.103122 7.170987 3.941852 5.499688 6.418513 7.841875 7.418747 9.263878 9.090929 0.000000 9.059244 2.842851 5.798043 5.029823 3.886302 3.259355 4.890434 3.311932 4.791967 5.052094 4.247255 5.564063 5.986531 2.244395 4.606099 6.421486 6.606897 2.207642 1.077246 5.195638 5.636539 4.395370 6.572467 6.927697 7.313645 7.117904 5.116479 4.640154 4.862808 5.768280 6.466688 7.178584 7.472316 2.736679 0.000000 4.869309 5.994072 6.491568 4.922197 5.790108 2.680742 6.381990 4.025348 7.677151 7.472596 6.815064 8.948605 8.568768 4.646354 2.162747 9.884649 9.714382 2.728918 4.086633 1.081815 3.406733 5.574697 2.136539 3.874023 3.376543 7.564027 4.345530 6.342941 7.549477 9.321598 8.642613 10.871703 10.592655 2.201225 4.818105 0.000000 4.877572 4.576106 2.855991 2.928301 4.664071 2.658668 3.587500 2.487384 5.109511 4.808344 4.376935 6.485290 5.988088 3.756920 2.151868 7.407551 7.197413 3.980792 4.552412 3.399352 1.080108 3.630958 3.873324 2.144652 3.381056 3.798401 3.730754 3.418031 5.126370 6.976993 6.110296 8.450401 8.117557 4.645455 5.610530 4.301694 0.000000 2.875551 8.023241 7.486993 5.885221 7.368581 4.582099 7.702831 5.781345 9.380734 8.993889 8.567916 10.738381 10.029659 6.706964 3.397208 11.623726 11.302703 5.033601 6.392477 2.147331 3.875746 6.921337 1.082316 3.404516 2.154753 8.250292 5.198872 7.874236 9.317808 11.192456 9.931064 12.665620 12.134100 4.573704 7.199769 2.456609 4.955639 0.000000 2.875147 7.039190 4.724720 4.395692 6.556473 4.578747 5.640786 4.847067 7.447689 6.968478 6.803195 8.811494 7.971632 6.136409 3.396720 9.630946 9.260094 5.820965 6.713662 3.874801 2.147328 5.513575 3.404234 1.082419 2.153897 5.059548 4.737032 5.793775 7.497104 9.345516 7.864550 10.683915 10.079332 6.149249 7.767721 4.956427 2.470656 4.299232 0.000000 7.370635 5.926386 2.092481 2.767729 4.054142 5.606332 2.621702 5.116053 4.724068 3.582776 5.205413 5.799189 3.850442 5.702479 5.538998 5.975635 5.131217 6.426897 6.519079 6.634459 4.722430 3.007395 6.986329 5.210257 6.344950 1.092129 3.946777 4.605986 6.090992 6.719628 3.395324 6.987809 5.663032 7.077911 7.266007 7.413917 4.009124 7.956487 4.979624 0.000000 8.777362 5.593544 2.096593 3.970582 4.589093 6.265955 2.633874 5.410521 3.817007 2.888477 4.539055 4.627152 3.026623 5.784411 6.482210 4.722106 4.025932 7.060185 6.830444 7.743254 5.702903 3.658799 8.261125 6.390980 7.651067 1.092572 5.326393 4.100398 5.229805 5.511174 2.908371 5.650827 4.587431 7.883695 7.493624 8.473991 4.770454 9.290277 6.134562 1.797289 0.000000 7.360130 5.944540 2.021570 3.844350 5.239311 5.829696 3.246065 5.104914 4.745460 4.022825 4.939749 5.790294 4.575849 5.860259 5.700701 6.195133 5.668563 6.884089 6.943612 6.913261 4.636623 4.073602 7.211218 5.071226 6.391671 1.089963 5.156514 4.145339 5.602904 6.528611 4.473739 7.156311 6.327195 7.662996 7.793133 7.791978 3.715504 8.248047 4.621469 1.791131 1.788470 0.000000 6.656412 6.151046 4.549659 2.090145 2.757058 4.549202 3.962563 5.000730 6.172056 5.076498 6.411161 7.330152 5.397392 5.309881 4.491589 7.559923 6.695255 4.652839 5.160496 4.912342 4.622500 2.707920 5.389529 5.136791 5.483166 4.854108 1.090660 6.082490 7.497248 8.217690 4.856789 8.580016 7.183774 4.710908 5.676138 5.259278 4.727460 6.022021 5.606889 4.096281 5.510356 5.571998 0.000000 6.146984 5.083697 4.488296 2.094883 2.636927 2.971702 3.894732 3.703860 5.775954 5.017464 5.639267 7.011251 5.716493 4.004730 3.078486 7.530162 6.959926 2.925944 3.643307 3.456235 3.659502 2.633710 4.260819 4.435289 4.679745 5.273051 1.089456 5.324281 6.678206 7.732734 5.501369 8.555849 7.644604 2.935086 4.246999 3.647101 3.946529 4.922224 5.181786 4.820379 6.015475 5.903522 1.788771 0.000000 4.891108 6.173039 4.376625 2.023192 3.741020 3.756177 4.264718 4.419538 6.525958 5.616649 6.396457 7.841798 6.270831 5.127804 3.197053 8.327718 7.632520 4.235205 5.097523 3.506999 3.167193 3.229471 3.746185 3.440395 3.704733 4.802911 1.087269 5.820023 7.426845 8.622429 5.885417 9.396758 8.274824 4.268233 5.861996 4.098939 3.536575 4.451011 3.979590 4.166537 5.714622 5.215517 1.789838 1.786808 0.000000 C19H18ClN3O4 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 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.2371,-1.3666,-.5418;-2.1191,2.2246,-.8557;-1.0813,-1.6623,-.9116;.2612,-1.1734,1.2158;-1.4639,-.081,2.2148;1.197,1.7644,-.046;-1.7129,-1.0175,.1585;.1182,1.4725,-.8381;-3.5279,.2491,-.9042;-3.1054,-.7349,.0035;-2.5502,1.0953,-1.6777;-4.9008,.4591,-1.0544;-4.0257,-1.4766,.7417;-.8629,2.2113,-.3486;2.4029,1.0387,-.1896;-5.8276,-.2744,-.3142;-5.3905,-1.2401,.5906;.8742,2.6781,.917;-.4501,3.0038,.7498;3.5781,1.5044,.4071;2.4129,-.1593,-.9097;-.9933,-.7128,1.2744;4.7523,.7658,.3048;3.5886,-.8935,-1.0237;4.7458,-.4274,-.4097;-1.2453,-3.097,-.8247;1.1133,-.8467,2.3397;-1.6838,.5274,-2.0058;-3.0375,1.5359,-2.5462;-5.2429,1.2122,-1.7559;-3.6628,-2.2313,1.4291;-6.8879,-.0914,-.445;-6.1052,-1.8153,1.1673;1.5861,3.0065,1.6559;-1.0467,3.6818,1.337;3.5926,2.4403,.9495;1.5018,-.5283,-1.3571;5.6603,1.126,.7708;3.5937,-1.8246,-1.5758;-.7971,-3.4733,.0974;-2.3029,-3.3659,-.8779;-.7153,-3.491,-1.6918;.758,-1.3528,3.2381;1.1391,.2308,2.4987;2.099,-1.2113,2.0611; 0.3874110 0.1051102 0.0954324 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= 716 716 716 716 716 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 710 RedAO= T EigKep= 1.06D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.11D-07 NBFU= 707 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= 720 720 720 720 720 MxSgAt= 45 MxSgA2= 45. 1 -4.78606376e-01 -9.73356677e-01 1.75360828e-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 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013541021 0.001610761 -0.007110489 0.009084952 -0.003727084 0.006688957 -0.007267528 -0.012446054 -0.011321402 -0.008218403 -0.001818010 -0.008139443 0.004322998 0.005006717 0.017549835 -0.011340920 0.000091377 0.000888062 0.003739148 0.002138774 0.009226269 0.005491103 -0.002190874 -0.018030841 -0.000312728 -0.002722295 -0.000391440 0.005061622 0.000439664 0.000153287 0.004041810 -0.000786512 -0.013165485 0.003313464 -0.004048048 0.000039387 -0.001813235 0.005107572 -0.000600918 0.001027891 -0.000416687 0.008802054 -0.003346337 -0.000076284 -0.001280705 0.004982909 -0.000351151 0.000442323 0.002167376 0.004550153 -0.000028788 -0.005052972 0.001389324 0.012346334 0.005180162 0.000131491 0.005877695 -0.000929370 -0.000762193 0.005660653 0.003941640 0.000298407 -0.004035259 0.002006814 -0.001127677 -0.006250479 -0.004107586 -0.000208446 0.003594727 0.000689911 0.000750323 -0.005324093 0.007157084 -0.000755440 0.003694630 -0.000233720 0.008514747 -0.010229465 -0.009735411 0.003665167 0.007214789 -0.001638472 0.001427362 0.001530474 0.000310445 -0.000519729 0.001221516 0.000265164 -0.001100095 0.000170964 -0.001269616 0.000102700 0.000123717 0.001567164 0.000038696 0.000105214 0.000730341 0.001415816 -0.000117739 -0.000364589 0.000151026 -0.000631682 0.000556573 0.000062528 0.000020533 0.000796605 -0.000000074 0.000447382 0.000850756 0.000308656 0.000751976 -0.001201964 0.000032431 0.000098862 -0.000580434 0.000229102 -0.000977133 -0.001281076 -0.000096617 0.002723460 0.002027611 -0.000790735 0.001282333 -0.000960743 -0.001757995 -0.000741404 0.002142839 0.001135095 -0.000397296 0.002330495 -0.001899754 -0.000253586 -0.000590751 -0.000996135 -0.001627787 0.018030841 0.004787084 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1660.54422038058 -1660.54422334501 -0.000002964435 -1660.54422334341 0.000000001600 -1660.54422338531 -0.000000041890 -1660.54422338569 -0.000000000381 -1660.54422338603 -0.000000000346 -1660.54422338622 -0.000000000190 -1660.54422338620 0.000000000022 -1660.54422339 8 1.654583877600e+03 -9.299252897921e+03 3.282447063840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 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) PT239311.300S 2022-05-11T22:23:33.000 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 Cl 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 H H H H H H H H H H H H H H H H H H 0.364936 -0.066079 -0.002861 -0.013257 -0.345028 -0.213556 0.306480 0.148975 0.326340 -0.576660 -0.662142 0.209817 0.287827 -0.203034 0.351836 -0.359183 -0.273064 0.089354 -0.411546 -0.313628 -0.606909 -0.305830 -0.570008 -0.591507 0.598805 -0.275208 -0.190328 0.215973 0.200891 0.162211 0.173315 0.169567 0.170138 0.183538 0.169865 0.171875 0.191915 0.183772 0.180970 0.182893 0.187041 0.194172 0.187061 0.179302 0.190961 -0.00000 -101.55893 -19.18519 -19.17591 -19.16445 -19.11442 -14.40406 -14.40244 -14.33288 -10.33857 -10.25976 -10.24035 -10.23439 -10.23071 -10.22859 -10.21900 -10.21556 -10.21371 -10.19680 -10.19192 -10.19099 -10.18984 -10.18659 -10.18644 -10.18402 -10.18367 -10.18321 -10.17175 -9.47349 -7.23791 -7.22842 -7.22810 -1.13878 -1.09411 -1.08676 -1.05156 -1.03144 -0.91162 -0.90281 -0.87130 -0.86051 -0.82492 -0.80032 -0.78590 -0.76926 -0.76687 -0.73522 -0.72517 -0.70367 -0.69021 -0.64538 -0.64028 -0.63076 -0.61216 -0.59948 -0.58092 -0.56930 -0.55886 -0.55820 -0.53974 -0.51962 -0.51614 -0.50285 -0.49251 -0.48749 -0.48501 -0.48075 -0.47010 -0.46004 -0.45593 -0.45405 -0.44880 -0.44717 -0.43926 -0.43805 -0.43627 -0.43392 -0.41391 -0.41262 -0.40156 -0.39195 -0.38923 -0.38251 -0.37712 -0.37184 -0.36849 -0.36621 -0.35904 -0.35315 -0.33498 -0.32394 -0.32095 -0.31858 -0.31040 -0.29679 -0.28295 -0.27703 -0.27379 -0.26744 -0.26376 -0.25381 -0.22097 -0.04462 -0.03802 -0.02926 -0.02688 0.00311 0.00667 0.01132 0.01441 0.01720 0.01998 0.02363 0.02656 0.03343 0.03433 0.03820 0.03992 0.04370 0.04765 0.05101 0.05451 0.05601 0.06076 0.06222 0.06569 0.06819 0.07264 0.07564 0.07822 0.07995 0.08799 0.08924 0.09206 0.09539 0.09819 0.09972 0.10303 0.10812 0.11142 0.11428 0.11710 0.11871 0.11971 0.12475 0.12987 0.13113 0.13179 0.13648 0.13746 0.13942 0.14280 0.14577 0.14786 0.15035 0.15408 0.15834 0.16057 0.16086 0.16488 0.16890 0.17251 0.17387 0.17480 0.17710 0.18069 0.18340 0.18412 0.18705 0.19094 0.19289 0.19414 0.19835 0.20006 0.20227 0.20364 0.20878 0.21019 0.21228 0.21365 0.21501 0.21877 0.22068 0.22128 0.22449 0.22761 0.22886 0.23055 0.23142 0.23441 0.23877 0.24054 0.24250 0.24523 0.25046 0.25317 0.25378 0.25846 0.25908 0.26013 0.26155 0.26605 0.26704 0.27055 0.27308 0.27889 0.28008 0.28551 0.28844 0.28999 0.29175 0.29396 0.29934 0.30258 0.30577 0.31053 0.31276 0.31552 0.31981 0.32061 0.32388 0.32640 0.33206 0.33418 0.34097 0.34149 0.34234 0.34728 0.34972 0.35282 0.35756 0.36052 0.36435 0.36534 0.36757 0.37386 0.37843 0.38200 0.38659 0.39194 0.39550 0.40251 0.40745 0.41059 0.41981 0.42204 0.43235 0.43571 0.44074 0.44684 0.44964 0.45528 0.46165 0.46814 0.47600 0.48772 0.49043 0.49602 0.49756 0.50618 0.50829 0.51094 0.51440 0.51858 0.52824 0.53273 0.53970 0.54412 0.54775 0.54843 0.55391 0.55702 0.56296 0.56965 0.57434 0.57699 0.57789 0.58325 0.58775 0.59681 0.60183 0.60530 0.61494 0.61953 0.62801 0.63124 0.63730 0.63825 0.64543 0.64827 0.65514 0.66633 0.66819 0.67297 0.67550 0.68697 0.68820 0.69159 0.69400 0.69622 0.70447 0.70841 0.71462 0.71757 0.72098 0.72444 0.72891 0.73558 0.73809 0.74291 0.74638 0.74853 0.75730 0.76142 0.76586 0.76914 0.77173 0.77590 0.78147 0.79181 0.79485 0.80479 0.80793 0.81673 0.82186 0.82776 0.83434 0.83736 0.84385 0.84518 0.85556 0.86088 0.86239 0.86815 0.87425 0.87611 0.88596 0.88726 0.89464 0.89842 0.91059 0.91468 0.91932 0.93323 0.93694 0.94141 0.94245 0.94926 0.95766 0.96322 0.97002 0.98353 0.99000 0.99846 1.00539 1.01053 1.01528 1.02286 1.02946 1.03492 1.03646 1.04707 1.05204 1.05593 1.06155 1.06591 1.07329 1.07813 1.09021 1.09379 1.09858 1.11146 1.11515 1.11844 1.12543 1.13673 1.14186 1.15024 1.15052 1.16601 1.17470 1.18478 1.19751 1.20107 1.20289 1.21898 1.22472 1.23272 1.24711 1.24933 1.25973 1.27441 1.29170 1.30103 1.30848 1.31956 1.32576 1.33200 1.33888 1.35273 1.36456 1.37342 1.38820 1.39420 1.40387 1.41570 1.42636 1.44515 1.45891 1.47670 1.48666 1.48978 1.49672 1.50109 1.51083 1.51580 1.51732 1.52650 1.52794 1.53814 1.54626 1.55078 1.55904 1.56261 1.57310 1.58104 1.58548 1.59136 1.59995 1.60370 1.61085 1.61462 1.61723 1.62357 1.63733 1.64105 1.64308 1.65096 1.65950 1.66729 1.66975 1.67733 1.69480 1.70350 1.70899 1.71884 1.72791 1.73224 1.73978 1.74945 1.75532 1.75860 1.76952 1.77416 1.78129 1.79119 1.79579 1.80031 1.80346 1.81113 1.82675 1.83266 1.84118 1.84458 1.85366 1.86051 1.87250 1.88865 1.89347 1.90036 1.91109 1.91551 1.92339 1.92761 1.93038 1.93708 1.93849 1.94723 1.95649 1.96165 1.97172 1.97612 1.98553 1.99052 1.99186 1.99704 2.00976 2.01853 2.03796 2.04398 2.05071 2.05727 2.06545 2.06849 2.08798 2.09089 2.09682 2.10872 2.11244 2.12910 2.13962 2.14377 2.17083 2.17899 2.19514 2.21402 2.21463 2.22657 2.24755 2.25541 2.25919 2.27222 2.27706 2.28891 2.29286 2.30657 2.32100 2.34157 2.38783 2.38915 2.39584 2.40177 2.42171 2.43021 2.44422 2.44780 2.46356 2.46910 2.47854 2.49830 2.51415 2.53443 2.53904 2.54388 2.55045 2.55158 2.55836 2.56129 2.56515 2.57597 2.60765 2.61107 2.63110 2.63632 2.64927 2.66115 2.66647 2.67850 2.68533 2.69223 2.70121 2.70589 2.71461 2.71990 2.72795 2.74109 2.74467 2.75070 2.75463 2.76312 2.76540 2.77325 2.78844 2.79383 2.80446 2.80836 2.81613 2.82078 2.82434 2.83591 2.83864 2.84978 2.85909 2.87208 2.87352 2.87905 2.88923 2.89045 2.89334 2.90894 2.91971 2.92469 2.93550 2.94097 2.94753 2.95945 2.97277 2.97802 2.98231 3.00017 3.02070 3.05495 3.06118 3.07138 3.07513 3.09604 3.10328 3.11345 3.14059 3.14710 3.15826 3.17126 3.17976 3.19698 3.20207 3.21684 3.22582 3.24032 3.25791 3.26244 3.31558 3.33041 3.36003 3.36700 3.37072 3.37941 3.39843 3.41297 3.43614 3.45330 3.48903 3.51035 3.52386 3.54189 3.57039 3.58636 3.59526 3.62482 3.64276 3.71411 3.74787 3.76996 3.79962 3.81413 3.82187 3.83680 3.87412 3.90659 3.91402 3.94899 3.96072 3.97803 4.00062 4.03348 4.04113 4.05732 4.08270 4.10082 4.10842 4.13673 4.15464 4.17231 4.18287 4.18730 4.19225 4.23761 4.30085 4.34013 4.58629 4.68699 4.84583 4.85019 4.96237 5.12051 5.14623 5.15470 5.16835 5.17353 5.26723 5.33858 5.41925 5.46344 5.46658 5.60902 5.83733 5.87578 5.91135 9.77774 23.58822 23.63961 23.80341 23.87290 23.89594 23.92623 23.93787 23.95680 23.96471 23.96794 23.97853 23.98381 24.04083 24.06843 24.08764 24.10032 24.17567 24.18371 24.18991 25.83901 26.12028 26.61803 35.55033 35.58015 35.63179 49.94315 49.95110 49.97788 50.05279 215.76971 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 Cl 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 H H H H H H H H H H H H H H H H H H 0.362045 -0.088184 -0.015857 -0.020567 -0.351794 -0.080899 0.299240 0.034856 0.337491 -0.554966 -0.646601 0.160078 0.254427 -0.237160 0.221446 -0.363364 -0.257161 0.057871 -0.363046 -0.236201 -0.466409 -0.256679 -0.595173 -0.841708 0.771975 -0.278529 -0.196713 0.215428 0.205484 0.165368 0.175630 0.172140 0.172798 0.188955 0.172530 0.174927 0.197123 0.187612 0.186494 0.186185 0.188450 0.196390 0.190035 0.182358 0.193675 -0.00000 -4.96351277e-01 -1.02414488e+00 2.15639220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2616 -2.6031 0.5481 2.9442 -150.6887 -148.2354 -163.4593 18.8124 19.0520 4.3563 3.4391 5.8924 -9.3315 18.8124 19.0520 4.3563 -231.1832 -46.4213 -8.6126 1.3494 22.1595 17.8660 13.0007 -8.7707 25.6339 38.6184 -10856.9571 -2365.7618 -1259.9380 330.6390 250.0930 78.2172 107.1232 105.7884 -21.9172 -2237.3084 -2093.7046 -555.8820 -60.8520 3.2185 -24.6559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1660.5442234 6.102E-9 9.03E-6 3.2878355,-4.9770751,1.6892397,0.9062524,-18.2943957,-9.4317662 C01 [X(C19H18Cl1N3O4)] 0.3175063 0.9392053 -0.5990165 0.000014916 0.000000900 0.000005950 -0.000020549 -0.000016310 0.000020719 0.000004835 0.000019917 0.000007882 0.000003449 0.000009034 0.000012195 -0.000000669 -0.000002995 -0.000014182 -0.000000339 -0.000005517 -0.000023991 0.000005823 -0.000015827 -0.000035173 -0.000008499 -0.000003060 0.000000949 -0.000006352 -0.000001977 -0.000001032 0.000007806 0.000009460 0.000006716 0.000012214 0.000011069 -0.000031269 -0.000001348 -0.000002604 -0.000002594 -0.000002508 -0.000004534 0.000004438 0.000017547 0.000008243 0.000005948 -0.000003584 0.000004366 -0.000002156 -0.000000530 0.000002876 -0.000000452 0.000002903 -0.000005643 0.000002939 0.000009154 -0.000001139 0.000015673 -0.000009120 -0.000003963 -0.000009312 -0.000006503 0.000001414 -0.000003013 -0.000000541 -0.000001408 0.000000500 -0.000021680 0.000005880 0.000032651 0.000013577 0.000000512 0.000001538 0.000006698 0.000000322 0.000007126 -0.000021592 0.000005384 -0.000016044 0.000001171 -0.000016365 0.000015374 0.000012134 -0.000005112 -0.000015676 -0.000002114 0.000001273 0.000000026 0.000000964 0.000001774 0.000009463 -0.000001247 -0.000000335 0.000000220 0.000000966 -0.000000453 0.000002865 -0.000000743 -0.000001179 0.000001877 -0.000000476 -0.000000782 0.000004263 -0.000001107 -0.000002460 -0.000002091 -0.000001202 -0.000002881 -0.000000972 -0.000000694 -0.000001239 -0.000002543 -0.000001855 0.000002629 -0.000001211 -0.000001744 -0.000000277 -0.000002669 -0.000000303 0.000002762 -0.000002554 0.000000751 0.000004035 0.000000082 0.000000196 0.000005954 0.000000797 0.000003624 0.000003437 -0.000000664 0.000000066 0.000000995 0.000002349 -0.000002526 -0.000002961 0.000002000 -0.000000968 -0.000003214 0.000003056 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1647,-.7899,-1.4745;2.5182,-1.6471,1.1127;1.0131,.6771,-1.8064;-.5915,1.5968,-.0324;1.0687,1.9497,1.4798;-.9178,-1.4565,1.2599;1.5348,1.1489,-.596;.2315,-1.6044,.5293;3.6494,-.0739,-.3485;2.9584,1.1422,-.4669;2.9316,-1.3961,-.2668;5.0435,-.0331,-.27;3.6394,2.3577,-.4966;1.2039,-1.5382,1.4226;-2.166,-1.3305,.606;5.7317,1.1797,-.2921;5.0292,2.3786,-.3994;-.6454,-1.3048,2.5901;.719,-1.3632,2.7414;-3.3545,-1.4584,1.3307;-2.2097,-1.0534,-.7633;.6844,1.596,.3698;-4.5803,-1.2876,.6958;-3.4344,-.8941,-1.4029;-4.6081,-1.0061,-.6659;.9744,1.7269,-2.8009;-1.5699,2.0071,.9526;2.0662,-1.4361,-.923;3.6094,-2.2097,-.5207;5.5918,-.9649,-.1836;3.0729,3.276,-.5942;6.8135,1.1868,-.2261;5.5577,3.3244,-.4195;-1.4224,-1.1424,3.3184;1.2914,-1.2672,3.6489;-3.3388,-1.6941,2.3864;-1.2918,-.9379,-1.3207;-5.4993,-1.3831,1.2594;-3.467,-.6727,-2.4619;.334,2.5443,-2.4626;1.9826,2.0893,-3.0152;.5503,1.2553,-3.6874;-1.4376,3.0624,1.1942;-1.4831,1.4,1.853;-2.5339,1.8427,.4773; Gaussian 16 GINC-BELVIS25 APULGAR Optimization pyraclostrobin CONF58 water EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] 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 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1647,-.7899,-1.4745;2.5182,-1.6471,1.1127;1.0131,.6771,-1.8064;-.5915,1.5968,-.0324;1.0687,1.9497,1.4798;-.9178,-1.4565,1.2599;1.5348,1.1489,-.596;.2315,-1.6044,.5293;3.6494,-.0739,-.3485;2.9584,1.1422,-.4669;2.9316,-1.3961,-.2668;5.0435,-.0331,-.27;3.6394,2.3577,-.4966;1.2039,-1.5382,1.4226;-2.166,-1.3305,.606;5.7317,1.1797,-.2921;5.0292,2.3786,-.3994;-.6454,-1.3048,2.5901;.719,-1.3632,2.7414;-3.3545,-1.4584,1.3307;-2.2097,-1.0534,-.7633;.6844,1.596,.3698;-4.5803,-1.2876,.6958;-3.4344,-.8941,-1.4029;-4.6082,-1.0061,-.6659;.9744,1.7269,-2.8009;-1.5699,2.0071,.9526;2.0662,-1.4361,-.923;3.6094,-2.2097,-.5207;5.5918,-.9649,-.1836;3.0729,3.276,-.5942;6.8135,1.1868,-.2261;5.5577,3.3244,-.4195;-1.4224,-1.1424,3.3184;1.2914,-1.2672,3.6489;-3.3388,-1.6941,2.3864;-1.2918,-.9379,-1.3207;-5.4993,-1.3831,1.2594;-3.467,-.6727,-2.4619;.334,2.5443,-2.4626;1.9826,2.0893,-3.0152;.5503,1.2553,-3.6874;-1.4376,3.0624,1.1942;-1.4831,1.4,1.853;-2.5339,1.8427,.4773; Optimization pyraclostrobin CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/water/CONF58/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 1 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 20 20 21 21 23 23 24 24 26 26 26 27 27 27 25 11 14 7 26 22 27 22 8 15 18 10 22 14 10 11 12 13 28 29 16 30 17 31 19 20 21 17 32 33 19 34 35 23 36 24 37 25 38 25 39 40 41 42 43 44 45 1.7674 1.4618 1.3548 1.3999 1.4466 1.3377 1.4477 1.2268 1.3699 1.4147 1.3662 1.4294 1.3623 1.3221 1.4038 1.5067 1.3969 1.3936 1.0867 1.089 1.3947 1.0846 1.3933 1.0834 1.4159 1.3979 1.3977 1.3936 1.0839 1.0836 1.374 1.0773 1.0772 1.391 1.0818 1.3908 1.0801 1.3907 1.0823 1.3905 1.0824 1.0921 1.0926 1.09 1.0907 1.0895 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A76 11 7 22 8 8 15 3 3 10 6 10 10 11 7 7 9 2 2 2 9 9 28 9 9 16 10 10 17 2 2 8 6 6 20 12 12 17 13 13 16 6 6 19 14 14 18 15 15 23 15 15 24 4 4 5 20 20 25 21 21 25 1 1 23 3 3 3 40 40 41 4 4 4 43 43 44 2 3 4 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 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 26 26 26 27 27 27 27 27 27 14 26 27 15 18 18 10 22 22 14 11 12 12 9 13 13 9 28 29 28 29 29 16 30 30 17 31 31 8 19 19 20 21 21 17 32 32 16 33 33 19 34 34 18 35 35 23 36 36 24 37 37 5 7 7 25 38 38 25 39 39 23 24 24 40 41 42 41 42 42 43 44 45 44 45 45 118.4501 111.0839 116.1181 120.217 111.3466 128.0284 116.5974 119.3975 123.9999 104.5521 122.0271 118.0785 119.8721 120.1262 118.7308 121.1217 109.6679 109.7784 105.5319 112.2656 110.2655 109.11 121.1285 118.9428 119.9273 119.9364 119.0548 121.0088 123.7062 123.7275 112.5584 120.1562 119.8753 119.9582 120.0381 119.8155 120.1464 119.6886 119.8837 120.4236 107.485 122.0856 130.4036 104.0503 127.8552 128.0694 120.0922 120.8944 119.013 120.0534 120.0105 119.9182 124.797 112.4865 122.7161 119.3019 119.9852 120.7104 119.3604 119.9903 120.6447 119.3655 119.4102 121.2241 110.2382 110.544 104.8092 110.706 110.3363 110.0587 110.0599 110.5178 105.007 110.2684 110.5322 110.3439 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 14 14 14 11 11 26 26 7 7 7 27 27 22 22 22 15 18 8 8 18 18 8 8 15 15 3 3 22 22 3 3 10 10 6 6 11 11 12 12 10 10 10 12 12 12 10 10 11 11 7 7 9 9 9 9 30 30 10 10 31 31 2 2 8 8 6 6 21 21 6 6 20 20 12 12 32 32 6 6 34 34 15 15 36 36 15 15 37 37 20 20 38 38 21 21 39 39 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 11 14 14 7 7 26 26 26 22 22 27 27 27 8 8 15 15 15 15 18 18 18 18 10 10 10 10 22 22 22 22 14 14 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 28 29 8 19 10 22 40 41 42 5 7 43 44 45 14 14 20 21 20 21 19 34 19 34 9 13 9 13 4 5 4 5 2 19 7 13 7 13 2 28 29 2 28 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 18 35 18 35 23 36 23 36 24 37 24 37 13 33 13 33 14 35 14 35 25 38 25 38 25 39 25 39 1 24 1 24 1 23 1 23 107.1162 -16.6722 -134.1261 20.4289 -160.673 -85.2634 93.9454 -60.8856 61.8389 -179.61 -2.1928 177.5952 66.7627 -55.2715 -174.2602 173.0792 -0.1623 166.6905 -14.4745 -21.3082 157.5268 -0.4038 177.9238 -172.9862 5.3414 -70.3262 108.0108 110.5054 -71.1577 -4.1153 175.6777 175.0313 -5.1757 179.6774 0.6696 -3.8404 177.8631 177.8805 -0.4161 -83.575 38.7444 160.6334 94.6741 -143.0066 -21.1175 0.7515 -179.6752 -177.5661 2.0072 -178.7377 1.3644 -0.4179 179.6842 -0.254 179.7666 -179.8231 0.1975 0.9261 -179.8082 -179.178 0.0876 -179.9211 1.7942 -0.9137 -179.1984 177.7295 -2.5116 -1.1046 178.6544 -178.3204 0.1362 0.5169 178.9736 -0.5965 -179.8581 179.3828 0.1212 0.7543 179.034 -177.3849 0.8948 0.8099 -179.7599 -178.9536 0.4767 0.3534 179.5771 -178.1047 1.119 179.9539 0.0701 0.5279 -179.3559 179.4636 -0.6527 0.2451 -179.8711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00134 0.00276 0.00384 0.00435 0.00563 0.00728 0.00787 0.00984 0.01139 0.01292 0.01489 0.01673 0.01748 0.01757 0.01779 0.01786 0.01817 0.02108 0.02127 0.02162 0.02244 0.02399 0.02433 0.02524 0.02589 0.02625 0.02776 0.02800 0.02876 0.02879 0.03244 0.04116 0.04710 0.05030 0.05841 0.07568 0.08204 0.08239 0.08258 0.08345 0.09039 0.09074 0.09716 0.10324 0.10724 0.10798 0.11059 0.11485 0.11565 0.11940 0.12136 0.12394 0.12504 0.12614 0.12725 0.15036 0.15274 0.17098 0.17365 0.18014 0.18617 0.18699 0.18838 0.18871 0.18949 0.19038 0.19194 0.19465 0.19851 0.20609 0.21138 0.22015 0.22237 0.23050 0.24130 0.24314 0.24626 0.25750 0.25875 0.26766 0.27461 0.27905 0.29543 0.29993 0.30694 0.31179 0.32450 0.33454 0.33810 0.34112 0.34153 0.34300 0.34661 0.34673 0.34974 0.35295 0.35430 0.35731 0.35868 0.35926 0.35999 0.36091 0.36220 0.36279 0.36294 0.36974 0.37375 0.37950 0.38168 0.38889 0.40869 0.40963 0.41813 0.41889 0.43473 0.45261 0.45869 0.46262 0.46566 0.46675 0.47172 0.47861 0.50274 0.50404 0.51036 0.52806 0.58066 0.75865 1.70991 Angle between quadratic step and forces= 79.03 degrees. 1 2 3 0.00171483 0.00000215 0.00000000 0.00000043 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 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 D95 D96 D97 3.33981 2.76233 2.56021 2.64547 2.73370 2.52786 2.73584 2.31830 2.58868 2.67337 2.58174 2.70114 2.57444 2.49842 2.65280 2.84726 2.63981 2.63345 2.05363 2.05784 2.63554 2.04951 2.63297 2.04737 2.67569 2.64167 2.64136 2.63357 2.04827 2.04778 2.59648 2.03577 2.03570 2.62856 2.04433 2.62827 2.04111 2.62810 2.04528 2.62757 2.04547 2.06382 2.06466 2.05973 2.06105 2.05877 2.05464 2.06734 1.93878 2.02664 2.09818 1.94337 2.23452 2.03501 2.08388 2.16421 1.82478 2.12978 2.06086 2.09216 2.09660 2.07224 2.11397 1.91407 1.91599 1.84188 1.95940 1.92450 1.90433 2.11409 2.07594 2.09313 2.09328 2.07790 2.11200 2.15908 2.15945 1.96451 2.09712 2.09222 2.09367 2.09506 2.09117 2.09695 2.08896 2.09237 2.10179 1.87597 2.13080 2.27597 1.81602 2.23150 2.23523 2.09600 2.11001 2.07717 2.09533 2.09458 2.09297 2.17812 1.96326 2.14180 2.08221 2.09414 2.10679 2.08323 2.09422 2.10565 2.08332 2.08410 2.11576 1.92402 1.92936 1.82927 1.93218 1.92573 1.92089 1.92091 1.92890 1.83272 1.92455 1.92915 1.92587 1.86953 -0.29099 -2.34094 0.35655 -2.80427 -1.48813 1.63966 -1.06265 1.07929 -3.13479 -0.03827 3.09962 1.16523 -0.96467 -3.04141 3.02080 -0.00283 2.90930 -0.25263 -0.37190 2.74936 -0.00705 3.10536 -3.01918 0.09323 -1.22742 1.88514 1.92868 -1.24194 -0.07183 3.06615 3.05487 -0.09033 3.13596 0.01169 -0.06703 3.10430 3.10460 -0.00726 -1.45866 0.67622 2.80358 1.65237 -2.49594 -0.36857 0.01312 -3.13592 -3.09911 0.03503 -3.11956 0.02381 -0.00729 3.13608 -0.00443 3.13752 -3.13850 0.00345 0.01616 -3.13825 -3.12725 0.00153 -3.14022 0.03131 -0.01595 -3.12760 3.10196 -0.04384 -0.01928 3.11811 -3.11228 0.00238 0.00902 3.12368 -0.01041 -3.13912 3.13082 0.00212 0.01316 3.12473 -3.09595 0.01562 0.01414 -3.13740 -3.12333 0.00832 0.00617 3.13421 -3.10851 0.01953 3.14079 0.00122 0.00921 -3.13035 3.13223 -0.01139 0.00428 -3.13934 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 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-3.13547 -0.03841 3.09947 1.16593 -0.96397 -3.04068 3.02058 -0.00286 2.91005 -0.25201 -0.37138 2.74976 -0.00704 3.10534 -3.01897 0.09342 -1.22662 1.88584 1.92991 -1.24082 -0.07171 3.06626 3.05455 -0.09066 3.13576 0.01173 -0.06721 3.10422 3.10441 -0.00734 -1.45903 0.67593 2.80343 1.65201 -2.49622 -0.36872 0.01319 -3.13587 -3.09905 0.03508 -3.11943 0.02390 -0.00727 3.13605 -0.00443 3.13752 -3.13848 0.00347 0.01622 -3.13824 -3.12715 0.00158 -3.14001 0.03154 -0.01599 -3.12762 3.10170 -0.04402 -0.01941 3.11805 -3.11202 0.00251 0.00915 3.12369 -0.01048 -3.13913 3.13076 0.00211 0.01318 3.12473 -3.09591 0.01563 0.01416 -3.13734 -3.12338 0.00830 0.00615 3.13415 -3.10841 0.01959 3.14088 0.00131 0.00927 -3.13030 3.13214 -0.01148 0.00423 -3.13939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.007283 0.001715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.581111e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 737 A 710 A 710 1133 737 101 101 2701.7178628978 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0562036725 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.100643 0.000000 7.333699 4.023451 0.000000 6.231945 4.637262 2.562695 0.000000 8.279858 3.895307 3.524427 2.273202 0.000000 5.954103 3.444476 4.205087 3.331530 3.949332 0.000000 7.988364 3.421233 1.399922 2.244849 2.273230 4.030945 0.000000 6.752007 2.360393 3.357293 3.352644 3.773126 1.369871 3.247482 0.000000 9.904391 2.426820 3.104743 4.569007 3.754685 5.035652 2.455202 3.846430 0.000000 9.379713 3.235644 2.407220 3.605063 2.830581 4.975953 1.429382 3.996559 1.403803 0.000000 9.196095 1.461762 3.216984 4.628606 4.208989 4.141518 2.921759 2.822698 1.506706 2.546411 0.000000 11.298129 3.300579 4.371388 5.870744 4.774121 6.316960 3.716759 5.124799 1.396927 2.401684 2.513599 0.000000 10.343328 4.459339 3.381924 4.323738 3.268197 6.196937 2.429028 5.325879 2.436170 1.393564 3.826906 2.781877 0.000000 7.952917 1.354807 3.920441 3.894593 3.490979 2.129467 3.377122 1.322105 3.355781 3.719267 2.420569 4.457896 4.979265 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5.059548 4.737032 5.793775 7.497104 9.345516 7.864550 10.683915 10.079332 6.149249 7.767721 4.956427 2.470656 4.299232 0.000000 7.370635 5.926386 2.092481 2.767729 4.054142 5.606332 2.621702 5.116053 4.724068 3.582776 5.205413 5.799189 3.850442 5.702479 5.538998 5.975635 5.131217 6.426897 6.519079 6.634459 4.722430 3.007395 6.986329 5.210257 6.344950 1.092129 3.946777 4.605986 6.090992 6.719628 3.395324 6.987809 5.663032 7.077911 7.266007 7.413917 4.009124 7.956487 4.979624 0.000000 8.777362 5.593544 2.096593 3.970582 4.589093 6.265955 2.633874 5.410521 3.817007 2.888477 4.539055 4.627152 3.026623 5.784411 6.482210 4.722106 4.025932 7.060185 6.830444 7.743254 5.702903 3.658799 8.261125 6.390980 7.651067 1.092572 5.326393 4.100398 5.229805 5.511174 2.908371 5.650827 4.587431 7.883695 7.493624 8.473991 4.770454 9.290277 6.134562 1.797289 0.000000 7.360130 5.944540 2.021570 3.844350 5.239311 5.829696 3.246065 5.104914 4.745460 4.022825 4.939749 5.790294 4.575849 5.860259 5.700701 6.195133 5.668563 6.884089 6.943612 6.913261 4.636623 4.073602 7.211218 5.071226 6.391671 1.089963 5.156514 4.145339 5.602904 6.528611 4.473739 7.156311 6.327195 7.662996 7.793133 7.791978 3.715504 8.248047 4.621469 1.791131 1.788470 0.000000 6.656412 6.151046 4.549659 2.090145 2.757058 4.549202 3.962563 5.000730 6.172056 5.076498 6.411161 7.330152 5.397392 5.309881 4.491589 7.559923 6.695255 4.652839 5.160496 4.912342 4.622500 2.707920 5.389529 5.136791 5.483166 4.854108 1.090660 6.082490 7.497248 8.217690 4.856789 8.580016 7.183774 4.710908 5.676138 5.259278 4.727460 6.022021 5.606889 4.096281 5.510356 5.571998 0.000000 6.146984 5.083697 4.488296 2.094883 2.636927 2.971702 3.894732 3.703860 5.775954 5.017464 5.639267 7.011251 5.716493 4.004730 3.078486 7.530162 6.959926 2.925944 3.643307 3.456235 3.659502 2.633710 4.260819 4.435289 4.679745 5.273051 1.089456 5.324281 6.678206 7.732734 5.501369 8.555849 7.644604 2.935086 4.246999 3.647101 3.946529 4.922224 5.181786 4.820379 6.015475 5.903522 1.788771 0.000000 4.891108 6.173039 4.376625 2.023192 3.741020 3.756177 4.264718 4.419538 6.525958 5.616649 6.396457 7.841798 6.270831 5.127804 3.197053 8.327718 7.632520 4.235205 5.097523 3.506999 3.167193 3.229471 3.746185 3.440395 3.704733 4.802911 1.087269 5.820023 7.426845 8.622429 5.885417 9.396758 8.274824 4.268233 5.861996 4.098939 3.536575 4.451011 3.979590 4.166537 5.714622 5.215517 1.789838 1.786808 0.000000 C19H18ClN3O4 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 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.2371,-1.3666,-.5418;-2.1191,2.2246,-.8557;-1.0813,-1.6623,-.9116;.2612,-1.1734,1.2158;-1.4639,-.081,2.2148;1.197,1.7644,-.046;-1.7129,-1.0175,.1585;.1182,1.4725,-.8381;-3.5279,.2491,-.9042;-3.1054,-.7349,.0035;-2.5502,1.0953,-1.6777;-4.9008,.4591,-1.0544;-4.0257,-1.4766,.7417;-.8629,2.2113,-.3486;2.4029,1.0387,-.1896;-5.8276,-.2744,-.3142;-5.3905,-1.2401,.5906;.8742,2.6781,.917;-.4501,3.0038,.7498;3.5781,1.5044,.4071;2.4129,-.1593,-.9097;-.9933,-.7128,1.2744;4.7523,.7658,.3048;3.5886,-.8935,-1.0237;4.7458,-.4274,-.4097;-1.2453,-3.097,-.8247;1.1133,-.8467,2.3397;-1.6838,.5274,-2.0058;-3.0375,1.5359,-2.5462;-5.2429,1.2122,-1.7559;-3.6628,-2.2313,1.4291;-6.8879,-.0914,-.445;-6.1052,-1.8153,1.1673;1.5861,3.0065,1.6559;-1.0467,3.6818,1.337;3.5926,2.4403,.9495;1.5018,-.5283,-1.3571;5.6603,1.126,.7708;3.5937,-1.8246,-1.5758;-.7971,-3.4733,.0974;-2.3029,-3.3659,-.8779;-.7153,-3.491,-1.6918;.758,-1.3528,3.2381;1.1391,.2308,2.4987;2.099,-1.2113,2.0611; 0.3874110 0.1051102 0.0954324 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= 710 RedAO= T EigKep= 1.06D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.11D-07 NBFU= 707 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= 716 716 716 716 716 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54422338624 -1660.54422339 1 1.654583878009e+03 -9.299252896253e+03 3.282447061762e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13957 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 6.12D-14 1.00D-09 XBig12= 4.09D+02 9.05D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.12D-14 1.00D-09 XBig12= 5.48D+01 8.70D-01. 135 vectors produced by pass 2 Test12= 6.12D-14 1.00D-09 XBig12= 4.56D-01 5.65D-02. 135 vectors produced by pass 3 Test12= 6.12D-14 1.00D-09 XBig12= 2.01D-03 3.48D-03. 135 vectors produced by pass 4 Test12= 6.12D-14 1.00D-09 XBig12= 5.82D-06 2.43D-04. 127 vectors produced by pass 5 Test12= 6.12D-14 1.00D-09 XBig12= 1.09D-08 1.10D-05. 57 vectors produced by pass 6 Test12= 6.12D-14 1.00D-09 XBig12= 1.67D-11 3.42D-07. 3 vectors produced by pass 7 Test12= 6.12D-14 1.00D-09 XBig12= 2.25D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 862 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 400.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 514.340 -53.985 362.836 16.721 25.503 323.554 517.899 -55.900 384.956 13.143 29.246 347.915 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT170949.800S 2022-05-12T01:22:03.000 -101.55893 -19.18519 -19.17591 -19.16445 -19.11442 -14.40406 -14.40244 -14.33288 -10.33857 -10.25976 -10.24035 -10.23439 -10.23071 -10.22859 -10.21900 -10.21556 -10.21371 -10.19680 -10.19192 -10.19099 -10.18984 -10.18659 -10.18644 -10.18402 -10.18367 -10.18321 -10.17175 -9.47349 -7.23791 -7.22842 -7.22810 -1.13878 -1.09411 -1.08676 -1.05156 -1.03144 -0.91162 -0.90281 -0.87130 -0.86051 -0.82492 -0.80032 -0.78590 -0.76926 -0.76687 -0.73522 -0.72517 -0.70367 -0.69021 -0.64538 -0.64028 -0.63076 -0.61216 -0.59948 -0.58092 -0.56930 -0.55886 -0.55820 -0.53974 -0.51962 -0.51614 -0.50285 -0.49251 -0.48749 -0.48501 -0.48075 -0.47010 -0.46004 -0.45593 -0.45405 -0.44880 -0.44717 -0.43926 -0.43805 -0.43627 -0.43392 -0.41391 -0.41262 -0.40156 -0.39195 -0.38923 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2.90894 2.91971 2.92469 2.93550 2.94097 2.94753 2.95945 2.97277 2.97802 2.98231 3.00017 3.02070 3.05495 3.06118 3.07138 3.07513 3.09604 3.10328 3.11345 3.14059 3.14710 3.15826 3.17126 3.17976 3.19698 3.20207 3.21684 3.22582 3.24032 3.25791 3.26244 3.31558 3.33041 3.36003 3.36700 3.37072 3.37941 3.39843 3.41297 3.43614 3.45330 3.48903 3.51035 3.52386 3.54189 3.57039 3.58636 3.59526 3.62482 3.64276 3.71411 3.74787 3.76996 3.79962 3.81413 3.82187 3.83680 3.87412 3.90659 3.91402 3.94899 3.96072 3.97803 4.00062 4.03348 4.04113 4.05732 4.08270 4.10082 4.10842 4.13673 4.15464 4.17231 4.18287 4.18730 4.19225 4.23761 4.30085 4.34013 4.58629 4.68699 4.84583 4.85019 4.96237 5.12051 5.14623 5.15470 5.16835 5.17353 5.26723 5.33858 5.41925 5.46344 5.46658 5.60902 5.83733 5.87578 5.91135 9.77774 23.58822 23.63961 23.80341 23.87290 23.89594 23.92623 23.93787 23.95680 23.96471 23.96794 23.97853 23.98381 24.04083 24.06843 24.08764 24.10032 24.17567 24.18371 24.18991 25.83901 26.12028 26.61803 35.55033 35.58015 35.63179 49.94315 49.95110 49.97788 50.05279 215.76971 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 Cl 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 H H H H H H H H H H H H H H H H H H 0.362045 -0.088184 -0.015857 -0.020567 -0.351794 -0.080900 0.299241 0.034855 0.337491 -0.554965 -0.646602 0.160078 0.254427 -0.237160 0.221446 -0.363364 -0.257161 0.057871 -0.363046 -0.236201 -0.466409 -0.256680 -0.595173 -0.841708 0.771975 -0.278529 -0.196713 0.215428 0.205484 0.165368 0.175630 0.172140 0.172798 0.188955 0.172530 0.174927 0.197123 0.187612 0.186494 0.186185 0.188450 0.196390 0.190035 0.182358 0.193675 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 Cl 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 0.362045 -0.088184 -0.015857 -0.020567 -0.351794 -0.080900 0.299241 0.034855 0.337491 -0.554965 -0.225689 0.325446 0.430057 -0.237160 0.221446 -0.191224 -0.084363 0.246826 -0.190516 -0.061274 -0.269286 -0.256680 -0.407561 -0.655214 0.771975 0.292496 0.369355 0.00000 -4.96351353e-01 -1.02414392e+00 2.15639931e-01 5.14339664e+02 -5.39851357e+01 3.62835677e+02 1.67212473e+01 2.55032170e+01 3.23553656e+02 -5.6223 -0.0017 -0.0011 -0.0003 1.4728 7.2819 16.0063 22.1373 34.9843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7114 22.1308 34.9776 45.7453 56.7353 70.1839 75.2941 85.5478 94.7579 99.1546 111.7672 130.9437 144.3302 163.6127 175.6537 186.6357 198.4326 219.9208 257.2885 272.9925 289.5052 304.9128 313.7960 338.0613 359.2489 367.4242 379.2694 403.7607 419.5027 443.6571 473.9715 491.7503 507.6587 518.9107 530.9481 560.3993 607.1557 610.3914 612.9910 640.6388 663.1076 694.4313 708.3569 713.3451 746.9569 752.7900 756.2485 764.4906 778.6668 800.3899 823.7463 837.4846 840.2717 867.6509 899.4997 914.3218 936.1019 958.8887 960.0584 966.6959 981.0277 981.2506 993.8212 1015.9369 1021.0291 1036.8021 1045.5548 1064.9194 1070.2461 1081.0065 1098.7728 1111.1909 1137.4292 1141.9268 1170.4990 1173.8449 1182.1249 1205.6300 1206.4373 1210.3189 1217.5088 1247.7908 1261.2286 1276.2860 1282.9220 1309.3174 1323.1273 1340.4638 1342.3011 1376.2492 1398.4261 1407.8877 1424.3669 1450.1755 1455.2157 1467.4713 1470.7690 1472.6230 1478.2265 1479.6444 1483.4426 1493.8423 1500.6406 1522.1429 1526.0474 1564.3693 1616.8224 1620.8454 1629.6523 1633.8055 1655.9188 3032.6106 3058.4975 3098.0055 3113.0070 3140.8051 3142.9649 3161.5606 3168.1266 3172.5906 3181.7489 3191.3137 3199.7673 3200.5224 3202.1824 3214.2621 3227.4643 3260.2760 3278.4781 6.2591 7.1073 5.9079 4.0563 5.9001 4.7881 4.0323 6.2695 4.5348 3.4872 4.9477 5.4090 6.8611 5.4235 3.8170 1.5327 1.2354 2.4288 4.8623 4.4979 6.7866 5.2058 6.8018 5.2751 5.2766 4.9008 5.2163 3.6215 3.0057 3.6774 4.2285 5.1120 5.5012 3.3894 3.8499 4.3168 5.1043 4.8513 5.0098 6.9513 5.7932 4.3209 3.5317 3.7890 2.0456 7.3330 3.8083 5.0027 1.4390 3.8523 1.2576 4.0923 1.5939 1.3975 1.6289 5.6123 6.3040 3.6672 1.5637 5.7411 1.3647 1.5256 1.9981 1.3339 4.0809 3.1951 6.3974 1.6944 2.1267 3.6863 2.2614 6.1856 1.7806 1.4051 1.2673 1.2618 1.1018 1.1860 1.4934 1.5655 2.4421 1.7371 3.4179 1.8415 2.7716 1.7987 3.5249 2.5252 1.8446 1.6743 3.7746 3.4594 4.6897 3.3731 1.1241 1.0531 1.0542 2.6142 1.3541 2.1353 1.0787 1.1451 1.1879 2.6669 2.5305 5.5083 6.3035 7.1957 5.7321 6.6163 9.6564 1.0290 1.0298 1.0615 1.1090 1.1078 1.1060 1.1068 1.1075 1.0880 1.0903 1.0939 1.0900 1.0980 1.0915 1.0951 1.0936 1.0944 1.1054 0.0008 0.0021 0.0043 0.0050 0.0112 0.0139 0.0135 0.0270 0.0240 0.0202 0.0364 0.0546 0.0842 0.0855 0.0694 0.0315 0.0287 0.0692 0.1896 0.1975 0.3351 0.2852 0.3946 0.3552 0.4012 0.3898 0.4421 0.3478 0.3116 0.4265 0.5597 0.7283 0.8353 0.5377 0.6394 0.7987 1.1086 1.0649 1.1091 1.6809 1.5008 1.2277 1.0441 1.1360 0.6725 2.4484 1.2833 1.7226 0.5141 1.4540 0.5028 1.6911 0.6630 0.6199 0.7765 2.7643 3.2547 1.9866 0.8492 3.1610 0.7738 0.8655 1.1628 0.8111 2.5066 2.0236 4.1205 1.1321 1.4352 2.5380 1.6086 4.5000 1.3572 1.0795 1.0230 1.0244 0.9071 1.0157 1.2806 1.3512 2.1329 1.5936 3.2033 1.7673 2.6877 1.8168 3.6358 2.6733 1.9582 1.8684 4.3492 4.0400 5.6059 4.1795 1.4025 1.3362 1.3436 3.3402 1.7434 2.7544 1.3985 1.5055 1.5761 3.6406 3.4721 7.9423 9.7086 11.1380 8.9692 10.4056 15.6006 5.5757 5.6756 6.0027 6.3322 6.4389 6.4367 6.5181 6.5494 6.4524 6.5030 6.5640 6.5755 6.6264 6.5945 6.6658 6.7118 6.8537 7.0005 0.7926 0.7490 3.7035 1.2295 3.3985 6.0451 6.4771 3.3103 0.7743 3.1211 0.6417 9.3871 7.0846 1.3051 4.9640 1.4350 3.1424 6.2720 10.6144 2.9683 3.6226 10.7227 16.5960 6.1700 3.1806 33.1507 32.4835 6.4006 0.0554 2.2896 41.7762 22.4129 67.5430 29.1427 15.0438 8.5984 18.8379 4.0629 4.1301 0.3881 23.9859 10.0889 8.4834 1.8717 80.1733 117.7052 18.1670 2.2763 98.0167 0.4852 3.0999 16.0499 138.2338 0.4410 21.0970 13.0017 199.2213 38.7160 11.8260 89.5954 2.6985 17.2560 14.5590 0.0730 23.6581 82.5829 109.9129 71.0784 72.6115 13.7494 70.6892 208.1700 49.7561 8.5483 5.0611 0.8869 0.5951 3.7438 30.5431 35.6127 41.1598 57.2551 202.3626 22.9746 56.7765 7.0707 2.9366 21.7060 29.6599 297.0878 636.3024 202.2904 7.8848 102.9177 1.5068 10.2332 19.1884 237.5959 241.4077 9.9788 42.2405 51.0461 39.8639 103.7015 269.3025 562.9225 7.5476 2.0633 37.0283 136.2489 722.8976 40.3308 41.6105 37.7159 35.8463 25.4523 15.6353 2.1163 13.0942 2.4087 7.9432 16.8265 3.2254 8.6714 1.4570 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Gaussian 16 12-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1647,-.7899,-1.4745;2.5182,-1.6471,1.1127;1.0131,.6771,-1.8064;-.5915,1.5968,-.0324;1.0687,1.9497,1.4798;-.9178,-1.4565,1.2599;1.5348,1.1489,-.596;.2315,-1.6044,.5293;3.6494,-.0739,-.3485;2.9584,1.1422,-.4669;2.9316,-1.3961,-.2668;5.0435,-.0331,-.27;3.6394,2.3577,-.4966;1.2039,-1.5382,1.4226;-2.166,-1.3305,.606;5.7317,1.1797,-.2921;5.0292,2.3786,-.3994;-.6454,-1.3048,2.5901;.719,-1.3632,2.7414;-3.3545,-1.4584,1.3307;-2.2097,-1.0534,-.7633;.6844,1.596,.3698;-4.5803,-1.2876,.6958;-3.4344,-.8941,-1.4029;-4.6082,-1.0061,-.6659;.9744,1.7269,-2.8009;-1.5699,2.0071,.9526;2.0662,-1.4361,-.923;3.6094,-2.2097,-.5207;5.5918,-.9649,-.1836;3.0729,3.276,-.5942;6.8135,1.1868,-.2261;5.5577,3.3244,-.4195;-1.4224,-1.1424,3.3184;1.2914,-1.2672,3.6489;-3.3388,-1.6941,2.3864;-1.2918,-.9379,-1.3207;-5.4993,-1.3831,1.2594;-3.467,-.6727,-2.4619;.334,2.5443,-2.4626;1.9826,2.0893,-3.0152;.5503,1.2553,-3.6874;-1.4376,3.0624,1.1942;-1.4831,1.4,1.853;-2.5339,1.8427,.4773; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/wate #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyraclostrobin CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 737 A 710 A 710 1133 737 101 101 2701.7178628978 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0562036725 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.100643 0.000000 7.333699 4.023451 0.000000 6.231945 4.637262 2.562695 0.000000 8.279858 3.895307 3.524427 2.273202 0.000000 5.954103 3.444476 4.205087 3.331530 3.949332 0.000000 7.988364 3.421233 1.399922 2.244849 2.273230 4.030945 0.000000 6.752007 2.360393 3.357293 3.352644 3.773126 1.369871 3.247482 0.000000 9.904391 2.426820 3.104743 4.569007 3.754685 5.035652 2.455202 3.846430 0.000000 9.379713 3.235644 2.407220 3.605063 2.830581 4.975953 1.429382 3.996559 1.403803 0.000000 9.196095 1.461762 3.216984 4.628606 4.208989 4.141518 2.921759 2.822698 1.506706 2.546411 0.000000 11.298129 3.300579 4.371388 5.870744 4.774121 6.316960 3.716759 5.124799 1.396927 2.401684 2.513599 0.000000 10.343328 4.459339 3.381924 4.323738 3.268197 6.196937 2.429028 5.325879 2.436170 1.393564 3.826906 2.781877 0.000000 7.952917 1.354807 3.920441 3.894593 3.490979 2.129467 3.377122 1.322105 3.355781 3.719267 2.420569 4.457896 4.979265 0.000000 4.539910 4.722134 4.467258 3.384617 4.689005 1.414688 4.613955 2.414235 6.025633 5.790018 5.172112 7.377464 6.965709 3.473559 0.000000 12.116163 4.504560 4.981010 6.342177 5.047345 7.319458 4.207930 6.219214 2.431221 2.779062 3.804799 1.394668 2.409759 5.552337 8.335508 0.000000 11.683235 4.979704 4.582959 5.686578 4.404565 7.268264 3.709575 6.304326 2.814463 2.412729 4.320415 2.415195 1.393309 5.770032 8.157078 1.393623 0.000000 6.873741 3.508367 5.099743 3.911461 3.842310 1.366196 4.574487 2.259543 5.347492 5.321695 4.578739 6.493161 6.426651 2.199387 2.499834 7.426157 7.396303 0.000000 8.092405 2.443471 4.993094 4.262897 3.562238 2.209608 4.256140 2.277949 4.449342 4.645953 3.734371 5.434965 5.732256 1.415913 3.589363 6.387172 6.514819 1.373999 0.000000 4.026573 5.879803 5.785970 4.338971 5.585943 2.437714 5.866545 3.677322 7.334224 7.060239 6.486167 8.667188 8.174152 4.559983 1.397914 9.599589 9.380912 2.991434 4.311860 0.000000 4.027044 5.121074 3.803818 3.190009 4.979779 2.434125 4.347403 2.816708 5.954875 5.622964 5.176569 7.341232 6.776344 4.082370 1.397749 8.262844 8.019485 3.708812 4.577743 2.420605 0.000000 7.483563 3.799101 2.384964 1.337686 1.226794 3.560530 1.362333 3.236265 3.477935 2.465139 3.795809 4.697392 3.172239 3.346861 4.092043 5.107519 4.481210 3.887569 3.792464 5.154174 4.083962 0.000000 2.732816 7.119824 6.434792 4.975980 6.557895 3.709505 6.708213 4.825039 8.383960 8.005429 7.574040 9.753133 9.070455 5.835007 2.416373 10.648944 10.343178 4.367102 5.680843 1.390977 2.793438 6.011474 0.000000 2.733197 6.506106 4.734139 4.020633 6.056074 3.706800 5.433136 4.204370 7.208681 6.774286 6.486039 8.596538 7.838054 5.469197 2.415623 9.463212 9.129636 4.887859 5.886059 2.792385 1.390821 5.129107 2.423292 0.000000 1.767352 7.372873 5.977646 4.828057 6.750390 4.186890 6.510410 5.020770 8.316035 7.868106 7.560321 9.708645 8.908763 6.198720 2.772574 10.574944 10.217868 5.137455 6.333617 2.400511 2.400853 5.987843 1.390731 1.390451 0.000000 7.685082 5.392906 1.446612 3.183302 4.287513 5.495883 2.347233 4.768607 4.051273 3.118587 4.472743 5.104975 3.579077 5.343318 5.551266 5.405996 4.757427 6.393568 6.350621 6.779057 4.692575 3.186571 7.222759 5.316197 6.572096 0.000000 5.901369 5.485643 4.006597 1.447746 2.691413 3.537863 3.574106 4.058002 5.767560 4.823706 5.773420 7.028130 5.418512 4.525901 3.408113 7.452996 6.746381 3.808565 4.449483 3.916343 3.566516 2.364418 4.470248 4.176365 4.574908 4.543198 0.000000 8.274685 2.095903 2.520924 4.129771 4.269967 3.697331 2.659309 2.346045 2.166094 2.766229 1.086733 3.355442 4.129139 2.501206 4.501180 4.547105 4.858501 4.439844 3.904870 5.870622 4.296049 3.574192 6.842439 5.548119 6.693170 3.837087 5.347483 0.000000 9.922679 2.043300 4.089895 5.689896 5.268578 4.922798 3.948414 3.588810 2.143037 3.415003 1.088961 2.618553 4.567536 3.164521 5.949592 4.005532 4.804407 5.347858 4.439852 7.244898 5.937907 4.881843 8.330772 7.219782 8.306525 5.257304 6.839426 1.772479 0.000000 11.828504 3.404832 5.127783 6.694604 5.632063 6.685883 4.593194 5.445260 2.143368 3.384571 2.696300 1.084553 3.866428 4.707746 7.806445 2.151887 3.397291 6.834639 5.697261 9.087004 7.823579 5.563055 10.215158 9.108538 10.211460 5.951172 7.836724 3.632996 2.364982 0.000000 10.131127 5.240083 3.530820 4.069732 3.174406 6.462204 2.624883 5.757987 3.408078 2.140628 4.685753 3.865086 1.083420 5.544081 7.078557 3.399235 2.161122 6.704429 6.179723 8.211649 6.832129 3.075140 9.003389 7.771061 8.794309 3.416594 5.055493 4.829686 5.512369 4.949620 0.000000 13.187141 5.317271 6.033409 7.418847 6.041104 8.304774 5.291770 7.189248 3.408275 3.862938 4.662949 2.150155 3.393990 6.450753 9.362729 1.083896 2.152728 8.353170 7.242395 10.621201 9.312691 6.171649 11.695788 10.523124 11.638601 6.404418 8.505557 5.468297 4.678586 2.474677 4.300319 0.000000 12.468137 6.025090 5.439184 6.398909 5.064328 8.222477 4.576764 7.318578 3.898096 3.394153 5.403985 3.399921 2.149444 6.781823 9.076014 2.155442 1.083636 8.304545 7.441598 10.264746 8.922731 5.230599 11.193378 9.981024 11.052489 5.406419 7.377003 5.925030 5.867841 4.295841 2.491392 2.486711 0.000000 6.751706 4.544077 5.958632 4.406944 4.375773 2.142571 5.414633 3.275350 6.349066 6.224053 5.645793 7.477624 7.240649 3.263121 2.818747 8.343208 8.236601 1.077285 2.228730 2.789955 4.157878 4.542226 4.107462 5.138158 5.103122 7.170987 3.941852 5.499688 6.418513 7.841875 7.418747 9.263878 9.090929 0.000000 9.059244 2.842851 5.798043 5.029823 3.886302 3.259355 4.890434 3.311932 4.791967 5.052094 4.247255 5.564063 5.986531 2.244395 4.606099 6.421486 6.606897 2.207642 1.077246 5.195638 5.636539 4.395370 6.572467 6.927697 7.313645 7.117904 5.116479 4.640154 4.862808 5.768280 6.466688 7.178584 7.472316 2.736679 0.000000 4.869309 5.994072 6.491568 4.922197 5.790108 2.680742 6.381990 4.025348 7.677151 7.472596 6.815064 8.948605 8.568768 4.646354 2.162747 9.884649 9.714382 2.728918 4.086633 1.081815 3.406733 5.574697 2.136539 3.874023 3.376543 7.564027 4.345530 6.342941 7.549477 9.321598 8.642613 10.871703 10.592655 2.201225 4.818105 0.000000 4.877572 4.576106 2.855991 2.928301 4.664071 2.658668 3.587500 2.487384 5.109511 4.808344 4.376935 6.485290 5.988088 3.756920 2.151868 7.407551 7.197413 3.980792 4.552412 3.399352 1.080108 3.630958 3.873324 2.144652 3.381056 3.798401 3.730754 3.418031 5.126370 6.976993 6.110296 8.450401 8.117557 4.645455 5.610530 4.301694 0.000000 2.875551 8.023241 7.486993 5.885221 7.368581 4.582099 7.702831 5.781345 9.380734 8.993889 8.567916 10.738381 10.029659 6.706964 3.397208 11.623726 11.302703 5.033601 6.392477 2.147331 3.875746 6.921337 1.082316 3.404516 2.154753 8.250292 5.198872 7.874236 9.317808 11.192456 9.931064 12.665620 12.134100 4.573704 7.199769 2.456609 4.955639 0.000000 2.875147 7.039190 4.724720 4.395692 6.556473 4.578747 5.640786 4.847067 7.447689 6.968478 6.803195 8.811494 7.971632 6.136409 3.396720 9.630946 9.260094 5.820965 6.713662 3.874801 2.147328 5.513575 3.404234 1.082419 2.153897 5.059548 4.737032 5.793775 7.497104 9.345516 7.864550 10.683915 10.079332 6.149249 7.767721 4.956427 2.470656 4.299232 0.000000 7.370635 5.926386 2.092481 2.767729 4.054142 5.606332 2.621702 5.116053 4.724068 3.582776 5.205413 5.799189 3.850442 5.702479 5.538998 5.975635 5.131217 6.426897 6.519079 6.634459 4.722430 3.007395 6.986329 5.210257 6.344950 1.092129 3.946777 4.605986 6.090992 6.719628 3.395324 6.987809 5.663032 7.077911 7.266007 7.413917 4.009124 7.956487 4.979624 0.000000 8.777362 5.593544 2.096593 3.970582 4.589093 6.265955 2.633874 5.410521 3.817007 2.888477 4.539055 4.627152 3.026623 5.784411 6.482210 4.722106 4.025932 7.060185 6.830444 7.743254 5.702903 3.658799 8.261125 6.390980 7.651067 1.092572 5.326393 4.100398 5.229805 5.511174 2.908371 5.650827 4.587431 7.883695 7.493624 8.473991 4.770454 9.290277 6.134562 1.797289 0.000000 7.360130 5.944540 2.021570 3.844350 5.239311 5.829696 3.246065 5.104914 4.745460 4.022825 4.939749 5.790294 4.575849 5.860259 5.700701 6.195133 5.668563 6.884089 6.943612 6.913261 4.636623 4.073602 7.211218 5.071226 6.391671 1.089963 5.156514 4.145339 5.602904 6.528611 4.473739 7.156311 6.327195 7.662996 7.793133 7.791978 3.715504 8.248047 4.621469 1.791131 1.788470 0.000000 6.656412 6.151046 4.549659 2.090145 2.757058 4.549202 3.962563 5.000730 6.172056 5.076498 6.411161 7.330152 5.397392 5.309881 4.491589 7.559923 6.695255 4.652839 5.160496 4.912342 4.622500 2.707920 5.389529 5.136791 5.483166 4.854108 1.090660 6.082490 7.497248 8.217690 4.856789 8.580016 7.183774 4.710908 5.676138 5.259278 4.727460 6.022021 5.606889 4.096281 5.510356 5.571998 0.000000 6.146984 5.083697 4.488296 2.094883 2.636927 2.971702 3.894732 3.703860 5.775954 5.017464 5.639267 7.011251 5.716493 4.004730 3.078486 7.530162 6.959926 2.925944 3.643307 3.456235 3.659502 2.633710 4.260819 4.435289 4.679745 5.273051 1.089456 5.324281 6.678206 7.732734 5.501369 8.555849 7.644604 2.935086 4.246999 3.647101 3.946529 4.922224 5.181786 4.820379 6.015475 5.903522 1.788771 0.000000 4.891108 6.173039 4.376625 2.023192 3.741020 3.756177 4.264718 4.419538 6.525958 5.616649 6.396457 7.841798 6.270831 5.127804 3.197053 8.327718 7.632520 4.235205 5.097523 3.506999 3.167193 3.229471 3.746185 3.440395 3.704733 4.802911 1.087269 5.820023 7.426845 8.622429 5.885417 9.396758 8.274824 4.268233 5.861996 4.098939 3.536575 4.451011 3.979590 4.166537 5.714622 5.215517 1.789838 1.786808 0.000000 C19H18ClN3O4 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 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.2371,-1.3666,-.5418;-2.1191,2.2246,-.8557;-1.0813,-1.6623,-.9116;.2612,-1.1734,1.2158;-1.4639,-.081,2.2148;1.197,1.7644,-.046;-1.7129,-1.0175,.1585;.1182,1.4725,-.8381;-3.5279,.2491,-.9042;-3.1054,-.7349,.0035;-2.5502,1.0953,-1.6777;-4.9008,.4591,-1.0544;-4.0257,-1.4766,.7417;-.8629,2.2113,-.3486;2.4029,1.0387,-.1896;-5.8276,-.2744,-.3142;-5.3905,-1.2401,.5906;.8742,2.6781,.917;-.4501,3.0038,.7498;3.5781,1.5044,.4071;2.4129,-.1593,-.9097;-.9933,-.7128,1.2744;4.7523,.7658,.3048;3.5886,-.8935,-1.0237;4.7458,-.4274,-.4097;-1.2453,-3.097,-.8247;1.1133,-.8467,2.3397;-1.6838,.5274,-2.0058;-3.0375,1.5359,-2.5462;-5.2429,1.2122,-1.7559;-3.6628,-2.2313,1.4291;-6.8879,-.0914,-.445;-6.1052,-1.8153,1.1673;1.5861,3.0065,1.6559;-1.0467,3.6818,1.337;3.5926,2.4403,.9495;1.5018,-.5283,-1.3571;5.6603,1.126,.7708;3.5937,-1.8246,-1.5758;-.7971,-3.4733,.0974;-2.3029,-3.3659,-.8779;-.7153,-3.491,-1.6918;.758,-1.3528,3.2381;1.1391,.2308,2.4987;2.099,-1.2113,2.0611; 0.3874110 0.1051102 0.0954324 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= 710 RedAO= T EigKep= 1.06D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.11D-07 NBFU= 707 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= 720 720 720 720 720 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54422338606 -1660.54422339 1 1.654583877438e+03 -9.299252897229e+03 3.282447063310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 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. PT1584.300S 2022-05-12T01:24:14.000 -101.55893 -19.18519 -19.17591 -19.16445 -19.11442 -14.40406 -14.40244 -14.33288 -10.33857 -10.25976 -10.24035 -10.23439 -10.23071 -10.22859 -10.21900 -10.21556 -10.21371 -10.19680 -10.19192 -10.19099 -10.18984 -10.18659 -10.18644 -10.18402 -10.18367 -10.18321 -10.17175 -9.47349 -7.23791 -7.22842 -7.22810 -1.13878 -1.09411 -1.08676 -1.05156 -1.03144 -0.91162 -0.90281 -0.87130 -0.86051 -0.82492 -0.80032 -0.78590 -0.76926 -0.76687 -0.73522 -0.72517 -0.70367 -0.69021 -0.64538 -0.64028 -0.63076 -0.61216 -0.59948 -0.58092 -0.56930 -0.55886 -0.55820 -0.53974 -0.51962 -0.51614 -0.50285 -0.49251 -0.48749 -0.48501 -0.48075 -0.47010 -0.46004 -0.45593 -0.45405 -0.44880 -0.44717 -0.43926 -0.43805 -0.43627 -0.43392 -0.41391 -0.41262 -0.40156 -0.39195 -0.38923 -0.38251 -0.37712 -0.37184 -0.36849 -0.36621 -0.35904 -0.35315 -0.33498 -0.32394 -0.32095 -0.31858 -0.31040 -0.29679 -0.28295 -0.27703 -0.27379 -0.26744 -0.26376 -0.25381 -0.22097 -0.04462 -0.03802 -0.02926 -0.02688 0.00311 0.00667 0.01132 0.01441 0.01720 0.01998 0.02363 0.02656 0.03343 0.03433 0.03820 0.03992 0.04370 0.04765 0.05101 0.05451 0.05601 0.06076 0.06222 0.06569 0.06819 0.07264 0.07564 0.07822 0.07995 0.08799 0.08924 0.09206 0.09539 0.09819 0.09972 0.10303 0.10812 0.11142 0.11428 0.11710 0.11871 0.11971 0.12475 0.12987 0.13113 0.13179 0.13648 0.13746 0.13942 0.14280 0.14577 0.14786 0.15035 0.15408 0.15834 0.16057 0.16086 0.16488 0.16890 0.17251 0.17387 0.17480 0.17710 0.18069 0.18340 0.18412 0.18705 0.19094 0.19289 0.19414 0.19835 0.20006 0.20227 0.20364 0.20878 0.21019 0.21228 0.21365 0.21501 0.21877 0.22068 0.22128 0.22449 0.22761 0.22886 0.23055 0.23142 0.23441 0.23877 0.24054 0.24250 0.24523 0.25046 0.25317 0.25378 0.25846 0.25908 0.26013 0.26155 0.26605 0.26704 0.27055 0.27308 0.27889 0.28008 0.28551 0.28844 0.28999 0.29175 0.29396 0.29934 0.30258 0.30577 0.31053 0.31276 0.31552 0.31981 0.32061 0.32388 0.32640 0.33206 0.33418 0.34097 0.34149 0.34234 0.34728 0.34972 0.35282 0.35756 0.36052 0.36435 0.36534 0.36757 0.37386 0.37843 0.38200 0.38659 0.39194 0.39550 0.40251 0.40745 0.41059 0.41981 0.42204 0.43235 0.43571 0.44074 0.44684 0.44964 0.45528 0.46165 0.46814 0.47600 0.48772 0.49043 0.49602 0.49756 0.50618 0.50829 0.51094 0.51440 0.51858 0.52824 0.53273 0.53970 0.54412 0.54775 0.54843 0.55391 0.55702 0.56296 0.56965 0.57434 0.57699 0.57789 0.58325 0.58775 0.59681 0.60183 0.60530 0.61494 0.61953 0.62801 0.63124 0.63730 0.63825 0.64543 0.64827 0.65514 0.66633 0.66819 0.67297 0.67550 0.68697 0.68820 0.69159 0.69400 0.69622 0.70447 0.70841 0.71462 0.71757 0.72098 0.72444 0.72891 0.73558 0.73809 0.74291 0.74638 0.74853 0.75730 0.76142 0.76586 0.76914 0.77173 0.77590 0.78147 0.79181 0.79485 0.80479 0.80793 0.81673 0.82186 0.82776 0.83434 0.83736 0.84385 0.84518 0.85556 0.86088 0.86239 0.86815 0.87425 0.87611 0.88596 0.88726 0.89464 0.89842 0.91059 0.91468 0.91932 0.93323 0.93694 0.94141 0.94245 0.94926 0.95766 0.96322 0.97002 0.98353 0.99000 0.99846 1.00539 1.01053 1.01528 1.02286 1.02946 1.03492 1.03646 1.04707 1.05204 1.05593 1.06155 1.06591 1.07329 1.07813 1.09021 1.09379 1.09858 1.11146 1.11515 1.11844 1.12543 1.13673 1.14186 1.15024 1.15052 1.16601 1.17470 1.18478 1.19751 1.20107 1.20289 1.21898 1.22472 1.23272 1.24711 1.24933 1.25973 1.27441 1.29170 1.30103 1.30848 1.31956 1.32576 1.33200 1.33888 1.35273 1.36456 1.37342 1.38820 1.39420 1.40387 1.41570 1.42636 1.44515 1.45891 1.47670 1.48666 1.48978 1.49672 1.50109 1.51083 1.51580 1.51732 1.52650 1.52794 1.53814 1.54626 1.55078 1.55904 1.56261 1.57310 1.58104 1.58548 1.59136 1.59995 1.60370 1.61085 1.61462 1.61723 1.62357 1.63733 1.64105 1.64308 1.65096 1.65950 1.66729 1.66975 1.67733 1.69480 1.70350 1.70899 1.71884 1.72791 1.73224 1.73978 1.74945 1.75532 1.75860 1.76952 1.77416 1.78129 1.79119 1.79579 1.80031 1.80346 1.81113 1.82675 1.83266 1.84118 1.84458 1.85366 1.86051 1.87250 1.88865 1.89347 1.90036 1.91109 1.91551 1.92339 1.92761 1.93038 1.93708 1.93849 1.94723 1.95649 1.96165 1.97172 1.97612 1.98553 1.99052 1.99186 1.99704 2.00976 2.01853 2.03796 2.04398 2.05071 2.05727 2.06545 2.06849 2.08798 2.09089 2.09682 2.10872 2.11244 2.12910 2.13962 2.14377 2.17083 2.17899 2.19514 2.21402 2.21463 2.22657 2.24755 2.25541 2.25919 2.27222 2.27706 2.28891 2.29286 2.30657 2.32100 2.34157 2.38783 2.38915 2.39584 2.40177 2.42171 2.43021 2.44422 2.44780 2.46356 2.46910 2.47854 2.49830 2.51415 2.53443 2.53904 2.54388 2.55045 2.55158 2.55836 2.56129 2.56515 2.57597 2.60765 2.61107 2.63110 2.63632 2.64927 2.66115 2.66647 2.67850 2.68533 2.69223 2.70121 2.70589 2.71461 2.71990 2.72795 2.74109 2.74467 2.75070 2.75463 2.76312 2.76540 2.77325 2.78844 2.79383 2.80446 2.80836 2.81613 2.82078 2.82434 2.83591 2.83864 2.84978 2.85909 2.87208 2.87352 2.87905 2.88923 2.89045 2.89334 2.90894 2.91971 2.92469 2.93550 2.94097 2.94753 2.95945 2.97277 2.97802 2.98231 3.00017 3.02070 3.05495 3.06118 3.07138 3.07513 3.09604 3.10328 3.11345 3.14059 3.14710 3.15826 3.17126 3.17976 3.19698 3.20207 3.21684 3.22582 3.24032 3.25791 3.26244 3.31558 3.33041 3.36003 3.36700 3.37072 3.37941 3.39843 3.41297 3.43614 3.45330 3.48903 3.51035 3.52386 3.54189 3.57039 3.58636 3.59526 3.62482 3.64276 3.71411 3.74787 3.76996 3.79962 3.81413 3.82187 3.83680 3.87412 3.90659 3.91402 3.94899 3.96072 3.97803 4.00062 4.03348 4.04113 4.05732 4.08270 4.10082 4.10842 4.13673 4.15464 4.17231 4.18287 4.18730 4.19225 4.23761 4.30085 4.34013 4.58629 4.68699 4.84583 4.85019 4.96237 5.12051 5.14623 5.15470 5.16835 5.17353 5.26723 5.33858 5.41925 5.46344 5.46658 5.60902 5.83733 5.87578 5.91135 9.77774 23.58822 23.63961 23.80341 23.87290 23.89594 23.92623 23.93787 23.95680 23.96471 23.96794 23.97853 23.98381 24.04083 24.06843 24.08764 24.10032 24.17567 24.18371 24.18991 25.83901 26.12028 26.61803 35.55033 35.58015 35.63179 49.94315 49.95110 49.97788 50.05279 215.76971 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 Cl 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 H H H H H H H H H H H H H H H H H H 0.362045 -0.088184 -0.015857 -0.020567 -0.351794 -0.080899 0.299240 0.034856 0.337491 -0.554966 -0.646601 0.160078 0.254427 -0.237160 0.221446 -0.363364 -0.257161 0.057870 -0.363046 -0.236201 -0.466408 -0.256679 -0.595174 -0.841708 0.771975 -0.278529 -0.196713 0.215429 0.205484 0.165368 0.175630 0.172140 0.172798 0.188955 0.172530 0.174927 0.197123 0.187612 0.186494 0.186185 0.188450 0.196390 0.190035 0.182358 0.193675 -0.00000 -1.2616 -2.6031 0.5481 2.9442 -150.6887 -148.2355 -163.4593 18.8124 19.0520 4.3563 3.4391 5.8924 -9.3315 18.8124 19.0520 4.3563 -231.1832 -46.4214 -8.6126 1.3494 22.1595 17.8660 13.0007 -8.7707 25.6339 38.6184 -10856.9570 -2365.7619 -1259.9379 330.6390 250.0929 78.2172 107.1232 105.7884 -21.9172 -2237.3084 -2093.7045 -555.8820 -60.8520 3.2185 -24.6559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-05-12T00:00:00.000 0 Wavefunction pyraclostrobinCONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5442234 RMSD=8.871e-09 Dipole=0.3175062,0.9392055,-0.5990178 Quadrupole=3.287834,-4.9770709,1.6892369,0.9062554,-18.2943962,-9.4317615 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.1647178748 -0.7899114645 -1.4744843125 0 2.518221193 -1.6471460698 1.112679387 0 1.0130947613 0.6770599593 -1.806364776 0 -0.5914517862 1.5967624139 -0.0323909385 0 1.0687220746 1.9497415764 1.4797842998 0 -0.9178209371 -1.45650849 1.2599369469 0 1.5348370861 1.1489379806 -0.5960352608 0 0.2314557621 -1.6044167052 0.5292977696 0 3.6493779922 -0.0739487548 -0.3484811308 0 2.9583550806 1.142248765 -0.4668614593 0 2.9315503314 -1.39614769 -0.2667799983 0 5.0434994137 -0.0331207009 -0.2699673945 0 3.6394068959 2.3576916032 -0.496643372 0 1.2038530331 -1.5381527838 1.4226140982 0 -2.1659647398 -1.3305186993 0.606020342 0 5.731666568 1.1797409227 -0.2921474388 0 5.0291600184 2.3785624999 -0.3993742485 0 -0.6454375131 -1.3048302901 2.5900841564 0 0.7189607897 -1.3632089516 2.7413576016 0 -3.354506943 -1.4584225281 1.3307074417 0 -2.2097389775 -1.0533540596 -0.7632733266 0 0.6843558947 1.5960266129 0.3697520398 0 -4.5802867672 -1.2875541946 0.6958188439 0 -3.4344470964 -0.8941358215 -1.4028993511 0 -4.6081497726 -1.0061208197 -0.6658536486 0 0.9743952286 1.7268707116 -2.8008934319 0 -1.5699253011 2.0071259563 0.9525761941 0 2.0662400914 -1.4361397665 -0.9230021318 0 3.6094359396 -2.2096826212 -0.5206844854 0 5.5918316291 -0.9648515906 -0.1835737395 0 3.0728675872 3.2760177754 -0.5941598354 0 6.8135263025 1.1868165551 -0.226120543 0 5.5576589315 3.3243701372 -0.4194945026 0 -1.4224111273 -1.1423612231 3.3184101544 0 1.2913710466 -1.2672153132 3.6488762497 0 -3.3387626884 -1.6940787296 2.3864260364 0 -1.2918178083 -0.9379319751 -1.3207067264 0 -5.499332584 -1.3831375737 1.2594031797 0 -3.4669993031 -0.6727429513 -2.4619346411 0 0.3339653771 2.5442935445 -2.4626398012 0 1.9825652908 2.0893146645 -3.0152339087 0 0.55030995 1.255343941 -3.6873655807 0 -1.4376219112 3.0624211135 1.1942084647 0 -1.4831166146 1.400012246 1.853015732 0 -2.5338853248 1.8426839027 0.4772937157 Gaussian 16 12-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1647,-.7899,-1.4745;2.5182,-1.6471,1.1127;1.0131,.6771,-1.8064;-.5915,1.5968,-.0324;1.0687,1.9497,1.4798;-.9178,-1.4565,1.2599;1.5348,1.1489,-.596;.2315,-1.6044,.5293;3.6494,-.0739,-.3485;2.9584,1.1422,-.4669;2.9316,-1.3961,-.2668;5.0435,-.0331,-.27;3.6394,2.3577,-.4966;1.2039,-1.5382,1.4226;-2.166,-1.3305,.606;5.7317,1.1797,-.2921;5.0292,2.3786,-.3994;-.6454,-1.3048,2.5901;.719,-1.3632,2.7414;-3.3545,-1.4584,1.3307;-2.2097,-1.0534,-.7633;.6844,1.596,.3698;-4.5803,-1.2876,.6958;-3.4344,-.8941,-1.4029;-4.6082,-1.0061,-.6659;.9744,1.7269,-2.8009;-1.5699,2.0071,.9526;2.0662,-1.4361,-.923;3.6094,-2.2097,-.5207;5.5918,-.9649,-.1836;3.0729,3.276,-.5942;6.8135,1.1868,-.2261;5.5577,3.3244,-.4195;-1.4224,-1.1424,3.3184;1.2914,-1.2672,3.6489;-3.3388,-1.6941,2.3864;-1.2918,-.9379,-1.3207;-5.4993,-1.3831,1.2594;-3.467,-.6727,-2.4619;.334,2.5443,-2.4626;1.9826,2.0893,-3.0152;.5503,1.2553,-3.6874;-1.4376,3.0624,1.1942;-1.4831,1.4,1.853;-2.5339,1.8427,.4773; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/wate #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyraclostrobin CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 737 A 710 A 710 1133 737 101 101 2701.7178628978 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0562036725 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.100643 0.000000 7.333699 4.023451 0.000000 6.231945 4.637262 2.562695 0.000000 8.279858 3.895307 3.524427 2.273202 0.000000 5.954103 3.444476 4.205087 3.331530 3.949332 0.000000 7.988364 3.421233 1.399922 2.244849 2.273230 4.030945 0.000000 6.752007 2.360393 3.357293 3.352644 3.773126 1.369871 3.247482 0.000000 9.904391 2.426820 3.104743 4.569007 3.754685 5.035652 2.455202 3.846430 0.000000 9.379713 3.235644 2.407220 3.605063 2.830581 4.975953 1.429382 3.996559 1.403803 0.000000 9.196095 1.461762 3.216984 4.628606 4.208989 4.141518 2.921759 2.822698 1.506706 2.546411 0.000000 11.298129 3.300579 4.371388 5.870744 4.774121 6.316960 3.716759 5.124799 1.396927 2.401684 2.513599 0.000000 10.343328 4.459339 3.381924 4.323738 3.268197 6.196937 2.429028 5.325879 2.436170 1.393564 3.826906 2.781877 0.000000 7.952917 1.354807 3.920441 3.894593 3.490979 2.129467 3.377122 1.322105 3.355781 3.719267 2.420569 4.457896 4.979265 0.000000 4.539910 4.722134 4.467258 3.384617 4.689005 1.414688 4.613955 2.414235 6.025633 5.790018 5.172112 7.377464 6.965709 3.473559 0.000000 12.116163 4.504560 4.981010 6.342177 5.047345 7.319458 4.207930 6.219214 2.431221 2.779062 3.804799 1.394668 2.409759 5.552337 8.335508 0.000000 11.683235 4.979704 4.582959 5.686578 4.404565 7.268264 3.709575 6.304326 2.814463 2.412729 4.320415 2.415195 1.393309 5.770032 8.157078 1.393623 0.000000 6.873741 3.508367 5.099743 3.911461 3.842310 1.366196 4.574487 2.259543 5.347492 5.321695 4.578739 6.493161 6.426651 2.199387 2.499834 7.426157 7.396303 0.000000 8.092405 2.443471 4.993094 4.262897 3.562238 2.209608 4.256140 2.277949 4.449342 4.645953 3.734371 5.434965 5.732256 1.415913 3.589363 6.387172 6.514819 1.373999 0.000000 4.026573 5.879803 5.785970 4.338971 5.585943 2.437714 5.866545 3.677322 7.334224 7.060239 6.486167 8.667188 8.174152 4.559983 1.397914 9.599589 9.380912 2.991434 4.311860 0.000000 4.027044 5.121074 3.803818 3.190009 4.979779 2.434125 4.347403 2.816708 5.954875 5.622964 5.176569 7.341232 6.776344 4.082370 1.397749 8.262844 8.019485 3.708812 4.577743 2.420605 0.000000 7.483563 3.799101 2.384964 1.337686 1.226794 3.560530 1.362333 3.236265 3.477935 2.465139 3.795809 4.697392 3.172239 3.346861 4.092043 5.107519 4.481210 3.887569 3.792464 5.154174 4.083962 0.000000 2.732816 7.119824 6.434792 4.975980 6.557895 3.709505 6.708213 4.825039 8.383960 8.005429 7.574040 9.753133 9.070455 5.835007 2.416373 10.648944 10.343178 4.367102 5.680843 1.390977 2.793438 6.011474 0.000000 2.733197 6.506106 4.734139 4.020633 6.056074 3.706800 5.433136 4.204370 7.208681 6.774286 6.486039 8.596538 7.838054 5.469197 2.415623 9.463212 9.129636 4.887859 5.886059 2.792385 1.390821 5.129107 2.423292 0.000000 1.767352 7.372873 5.977646 4.828057 6.750390 4.186890 6.510410 5.020770 8.316035 7.868106 7.560321 9.708645 8.908763 6.198720 2.772574 10.574944 10.217868 5.137455 6.333617 2.400511 2.400853 5.987843 1.390731 1.390451 0.000000 7.685082 5.392906 1.446612 3.183302 4.287513 5.495883 2.347233 4.768607 4.051273 3.118587 4.472743 5.104975 3.579077 5.343318 5.551266 5.405996 4.757427 6.393568 6.350621 6.779057 4.692575 3.186571 7.222759 5.316197 6.572096 0.000000 5.901369 5.485643 4.006597 1.447746 2.691413 3.537863 3.574106 4.058002 5.767560 4.823706 5.773420 7.028130 5.418512 4.525901 3.408113 7.452996 6.746381 3.808565 4.449483 3.916343 3.566516 2.364418 4.470248 4.176365 4.574908 4.543198 0.000000 8.274685 2.095903 2.520924 4.129771 4.269967 3.697331 2.659309 2.346045 2.166094 2.766229 1.086733 3.355442 4.129139 2.501206 4.501180 4.547105 4.858501 4.439844 3.904870 5.870622 4.296049 3.574192 6.842439 5.548119 6.693170 3.837087 5.347483 0.000000 9.922679 2.043300 4.089895 5.689896 5.268578 4.922798 3.948414 3.588810 2.143037 3.415003 1.088961 2.618553 4.567536 3.164521 5.949592 4.005532 4.804407 5.347858 4.439852 7.244898 5.937907 4.881843 8.330772 7.219782 8.306525 5.257304 6.839426 1.772479 0.000000 11.828504 3.404832 5.127783 6.694604 5.632063 6.685883 4.593194 5.445260 2.143368 3.384571 2.696300 1.084553 3.866428 4.707746 7.806445 2.151887 3.397291 6.834639 5.697261 9.087004 7.823579 5.563055 10.215158 9.108538 10.211460 5.951172 7.836724 3.632996 2.364982 0.000000 10.131127 5.240083 3.530820 4.069732 3.174406 6.462204 2.624883 5.757987 3.408078 2.140628 4.685753 3.865086 1.083420 5.544081 7.078557 3.399235 2.161122 6.704429 6.179723 8.211649 6.832129 3.075140 9.003389 7.771061 8.794309 3.416594 5.055493 4.829686 5.512369 4.949620 0.000000 13.187141 5.317271 6.033409 7.418847 6.041104 8.304774 5.291770 7.189248 3.408275 3.862938 4.662949 2.150155 3.393990 6.450753 9.362729 1.083896 2.152728 8.353170 7.242395 10.621201 9.312691 6.171649 11.695788 10.523124 11.638601 6.404418 8.505557 5.468297 4.678586 2.474677 4.300319 0.000000 12.468137 6.025090 5.439184 6.398909 5.064328 8.222477 4.576764 7.318578 3.898096 3.394153 5.403985 3.399921 2.149444 6.781823 9.076014 2.155442 1.083636 8.304545 7.441598 10.264746 8.922731 5.230599 11.193378 9.981024 11.052489 5.406419 7.377003 5.925030 5.867841 4.295841 2.491392 2.486711 0.000000 6.751706 4.544077 5.958632 4.406944 4.375773 2.142571 5.414633 3.275350 6.349066 6.224053 5.645793 7.477624 7.240649 3.263121 2.818747 8.343208 8.236601 1.077285 2.228730 2.789955 4.157878 4.542226 4.107462 5.138158 5.103122 7.170987 3.941852 5.499688 6.418513 7.841875 7.418747 9.263878 9.090929 0.000000 9.059244 2.842851 5.798043 5.029823 3.886302 3.259355 4.890434 3.311932 4.791967 5.052094 4.247255 5.564063 5.986531 2.244395 4.606099 6.421486 6.606897 2.207642 1.077246 5.195638 5.636539 4.395370 6.572467 6.927697 7.313645 7.117904 5.116479 4.640154 4.862808 5.768280 6.466688 7.178584 7.472316 2.736679 0.000000 4.869309 5.994072 6.491568 4.922197 5.790108 2.680742 6.381990 4.025348 7.677151 7.472596 6.815064 8.948605 8.568768 4.646354 2.162747 9.884649 9.714382 2.728918 4.086633 1.081815 3.406733 5.574697 2.136539 3.874023 3.376543 7.564027 4.345530 6.342941 7.549477 9.321598 8.642613 10.871703 10.592655 2.201225 4.818105 0.000000 4.877572 4.576106 2.855991 2.928301 4.664071 2.658668 3.587500 2.487384 5.109511 4.808344 4.376935 6.485290 5.988088 3.756920 2.151868 7.407551 7.197413 3.980792 4.552412 3.399352 1.080108 3.630958 3.873324 2.144652 3.381056 3.798401 3.730754 3.418031 5.126370 6.976993 6.110296 8.450401 8.117557 4.645455 5.610530 4.301694 0.000000 2.875551 8.023241 7.486993 5.885221 7.368581 4.582099 7.702831 5.781345 9.380734 8.993889 8.567916 10.738381 10.029659 6.706964 3.397208 11.623726 11.302703 5.033601 6.392477 2.147331 3.875746 6.921337 1.082316 3.404516 2.154753 8.250292 5.198872 7.874236 9.317808 11.192456 9.931064 12.665620 12.134100 4.573704 7.199769 2.456609 4.955639 0.000000 2.875147 7.039190 4.724720 4.395692 6.556473 4.578747 5.640786 4.847067 7.447689 6.968478 6.803195 8.811494 7.971632 6.136409 3.396720 9.630946 9.260094 5.820965 6.713662 3.874801 2.147328 5.513575 3.404234 1.082419 2.153897 5.059548 4.737032 5.793775 7.497104 9.345516 7.864550 10.683915 10.079332 6.149249 7.767721 4.956427 2.470656 4.299232 0.000000 7.370635 5.926386 2.092481 2.767729 4.054142 5.606332 2.621702 5.116053 4.724068 3.582776 5.205413 5.799189 3.850442 5.702479 5.538998 5.975635 5.131217 6.426897 6.519079 6.634459 4.722430 3.007395 6.986329 5.210257 6.344950 1.092129 3.946777 4.605986 6.090992 6.719628 3.395324 6.987809 5.663032 7.077911 7.266007 7.413917 4.009124 7.956487 4.979624 0.000000 8.777362 5.593544 2.096593 3.970582 4.589093 6.265955 2.633874 5.410521 3.817007 2.888477 4.539055 4.627152 3.026623 5.784411 6.482210 4.722106 4.025932 7.060185 6.830444 7.743254 5.702903 3.658799 8.261125 6.390980 7.651067 1.092572 5.326393 4.100398 5.229805 5.511174 2.908371 5.650827 4.587431 7.883695 7.493624 8.473991 4.770454 9.290277 6.134562 1.797289 0.000000 7.360130 5.944540 2.021570 3.844350 5.239311 5.829696 3.246065 5.104914 4.745460 4.022825 4.939749 5.790294 4.575849 5.860259 5.700701 6.195133 5.668563 6.884089 6.943612 6.913261 4.636623 4.073602 7.211218 5.071226 6.391671 1.089963 5.156514 4.145339 5.602904 6.528611 4.473739 7.156311 6.327195 7.662996 7.793133 7.791978 3.715504 8.248047 4.621469 1.791131 1.788470 0.000000 6.656412 6.151046 4.549659 2.090145 2.757058 4.549202 3.962563 5.000730 6.172056 5.076498 6.411161 7.330152 5.397392 5.309881 4.491589 7.559923 6.695255 4.652839 5.160496 4.912342 4.622500 2.707920 5.389529 5.136791 5.483166 4.854108 1.090660 6.082490 7.497248 8.217690 4.856789 8.580016 7.183774 4.710908 5.676138 5.259278 4.727460 6.022021 5.606889 4.096281 5.510356 5.571998 0.000000 6.146984 5.083697 4.488296 2.094883 2.636927 2.971702 3.894732 3.703860 5.775954 5.017464 5.639267 7.011251 5.716493 4.004730 3.078486 7.530162 6.959926 2.925944 3.643307 3.456235 3.659502 2.633710 4.260819 4.435289 4.679745 5.273051 1.089456 5.324281 6.678206 7.732734 5.501369 8.555849 7.644604 2.935086 4.246999 3.647101 3.946529 4.922224 5.181786 4.820379 6.015475 5.903522 1.788771 0.000000 4.891108 6.173039 4.376625 2.023192 3.741020 3.756177 4.264718 4.419538 6.525958 5.616649 6.396457 7.841798 6.270831 5.127804 3.197053 8.327718 7.632520 4.235205 5.097523 3.506999 3.167193 3.229471 3.746185 3.440395 3.704733 4.802911 1.087269 5.820023 7.426845 8.622429 5.885417 9.396758 8.274824 4.268233 5.861996 4.098939 3.536575 4.451011 3.979590 4.166537 5.714622 5.215517 1.789838 1.786808 0.000000 C19H18ClN3O4 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 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.2371,-1.3666,-.5418;-2.1191,2.2246,-.8557;-1.0813,-1.6623,-.9116;.2612,-1.1734,1.2158;-1.4639,-.081,2.2148;1.197,1.7644,-.046;-1.7129,-1.0175,.1585;.1182,1.4725,-.8381;-3.5279,.2491,-.9042;-3.1054,-.7349,.0035;-2.5502,1.0953,-1.6777;-4.9008,.4591,-1.0544;-4.0257,-1.4766,.7417;-.8629,2.2113,-.3486;2.4029,1.0387,-.1896;-5.8276,-.2744,-.3142;-5.3905,-1.2401,.5906;.8742,2.6781,.917;-.4501,3.0038,.7498;3.5781,1.5044,.4071;2.4129,-.1593,-.9097;-.9933,-.7128,1.2744;4.7523,.7658,.3048;3.5886,-.8935,-1.0237;4.7458,-.4274,-.4097;-1.2453,-3.097,-.8247;1.1133,-.8467,2.3397;-1.6838,.5274,-2.0058;-3.0375,1.5359,-2.5462;-5.2429,1.2122,-1.7559;-3.6628,-2.2313,1.4291;-6.8879,-.0914,-.445;-6.1052,-1.8153,1.1673;1.5861,3.0065,1.6559;-1.0467,3.6818,1.337;3.5926,2.4403,.9495;1.5018,-.5283,-1.3571;5.6603,1.126,.7708;3.5937,-1.8246,-1.5758;-.7971,-3.4733,.0974;-2.3029,-3.3659,-.8779;-.7153,-3.491,-1.6918;.758,-1.3528,3.2381;1.1391,.2308,2.4987;2.099,-1.2113,2.0611; 0.3874110 0.1051102 0.0954324 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= 710 RedAO= T EigKep= 1.06D-06 NBF= 710 NBsUse= 707 1.00D-06 EigRej= 8.11D-07 NBFU= 707 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= 720 720 720 720 720 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54422338606 -1660.54422338617 -0.000000000109 -1660.54422339 2 1.654583877829e+03 -9.299252895251e+03 3.282447060941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773767501 LenY= 3773223595 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2385 292.52 0.3042 0.000 101 102 0.69760 -1660.38846298 2 Singlet-A 4.4279 280.01 0.1761 0.000 101 103 0.63491 101 104 0.26878 3 Singlet-A 4.5450 272.79 0.1315 0.000 97 102 0.13483 97 103 -0.10900 101 103 -0.28774 101 104 0.60111 101 105 -0.11166 4 Singlet-A 4.7615 260.39 0.0069 0.000 101 104 0.13502 101 105 0.67386 5 Singlet-A 4.9463 250.66 0.0821 0.000 95 102 -0.13666 95 103 -0.10651 99 102 -0.14173 99 103 -0.11585 100 102 0.55645 100 103 0.27457 101 105 -0.10369 6 Singlet-A 5.1264 241.86 0.0078 0.000 96 102 -0.12721 96 103 -0.11686 98 102 0.27131 98 103 0.23117 98 105 -0.10861 99 102 -0.19860 99 103 -0.10875 99 105 -0.16168 100 102 -0.10877 100 103 -0.12364 100 104 0.14094 100 105 0.41098 7 Singlet-A 5.2478 236.26 0.0071 0.000 99 102 -0.22506 100 102 -0.36877 100 103 0.52769 8 Singlet-A 5.3852 230.23 0.0055 0.000 98 102 0.18588 99 102 0.55956 100 103 0.28681 100 105 0.12214 9 Singlet-A 5.4031 229.47 0.0019 0.000 101 106 0.58440 101 107 -0.34195 101 108 0.12561 10 Singlet-A 5.4682 226.74 0.0457 0.000 96 104 -0.11314 97 102 -0.24508 97 103 0.13472 98 102 -0.11570 99 102 -0.11383 99 103 0.27303 99 104 0.20812 100 104 0.45862 101 104 0.11020 PT63988.300S 2022-05-12T02:35:29.000 -101.55893 -19.18519 -19.17591 -19.16445 -19.11442 -14.40406 -14.40244 -14.33288 -10.33857 -10.25976 -10.24035 -10.23439 -10.23071 -10.22859 -10.21900 -10.21556 -10.21371 -10.19680 -10.19192 -10.19099 -10.18984 -10.18659 -10.18644 -10.18402 -10.18367 -10.18321 -10.17175 -9.47349 -7.23791 -7.22842 -7.22810 -1.13878 -1.09411 -1.08676 -1.05156 -1.03144 -0.91162 -0.90281 -0.87130 -0.86051 -0.82492 -0.80032 -0.78590 -0.76926 -0.76687 -0.73522 -0.72517 -0.70367 -0.69021 -0.64538 -0.64028 -0.63076 -0.61216 -0.59948 -0.58092 -0.56930 -0.55886 -0.55820 -0.53974 -0.51962 -0.51614 -0.50285 -0.49251 -0.48749 -0.48501 -0.48075 -0.47010 -0.46004 -0.45593 -0.45405 -0.44880 -0.44717 -0.43926 -0.43805 -0.43627 -0.43392 -0.41391 -0.41262 -0.40156 -0.39195 -0.38923 -0.38251 -0.37712 -0.37184 -0.36849 -0.36621 -0.35904 -0.35315 -0.33498 -0.32394 -0.32095 -0.31858 -0.31040 -0.29679 -0.28295 -0.27703 -0.27379 -0.26744 -0.26376 -0.25381 -0.22097 -0.04462 -0.03802 -0.02926 -0.02688 0.00311 0.00667 0.01132 0.01441 0.01720 0.01998 0.02363 0.02656 0.03343 0.03433 0.03820 0.03992 0.04370 0.04765 0.05101 0.05451 0.05601 0.06076 0.06222 0.06569 0.06819 0.07264 0.07564 0.07822 0.07995 0.08799 0.08924 0.09206 0.09539 0.09819 0.09972 0.10303 0.10812 0.11142 0.11428 0.11710 0.11871 0.11971 0.12475 0.12987 0.13113 0.13179 0.13648 0.13746 0.13942 0.14280 0.14577 0.14786 0.15035 0.15408 0.15834 0.16057 0.16086 0.16488 0.16890 0.17251 0.17387 0.17480 0.17710 0.18069 0.18340 0.18412 0.18705 0.19094 0.19289 0.19414 0.19835 0.20006 0.20227 0.20364 0.20878 0.21019 0.21228 0.21365 0.21501 0.21877 0.22068 0.22128 0.22449 0.22761 0.22886 0.23055 0.23142 0.23441 0.23877 0.24054 0.24250 0.24523 0.25046 0.25317 0.25378 0.25846 0.25908 0.26013 0.26155 0.26605 0.26704 0.27055 0.27308 0.27889 0.28008 0.28551 0.28844 0.28999 0.29175 0.29396 0.29934 0.30258 0.30577 0.31053 0.31276 0.31552 0.31981 0.32061 0.32388 0.32640 0.33206 0.33418 0.34097 0.34149 0.34234 0.34728 0.34972 0.35282 0.35756 0.36052 0.36435 0.36534 0.36757 0.37386 0.37843 0.38200 0.38659 0.39194 0.39550 0.40251 0.40745 0.41059 0.41981 0.42204 0.43235 0.43571 0.44074 0.44684 0.44964 0.45528 0.46165 0.46814 0.47600 0.48772 0.49043 0.49602 0.49756 0.50618 0.50829 0.51094 0.51440 0.51858 0.52824 0.53273 0.53970 0.54412 0.54775 0.54843 0.55391 0.55702 0.56296 0.56965 0.57434 0.57699 0.57789 0.58325 0.58775 0.59681 0.60183 0.60530 0.61494 0.61953 0.62801 0.63124 0.63730 0.63825 0.64543 0.64827 0.65514 0.66633 0.66819 0.67297 0.67550 0.68697 0.68820 0.69159 0.69400 0.69622 0.70447 0.70841 0.71462 0.71757 0.72098 0.72444 0.72891 0.73558 0.73809 0.74291 0.74638 0.74853 0.75730 0.76142 0.76586 0.76914 0.77173 0.77590 0.78147 0.79181 0.79485 0.80479 0.80793 0.81673 0.82186 0.82776 0.83434 0.83736 0.84385 0.84518 0.85556 0.86088 0.86239 0.86815 0.87425 0.87611 0.88596 0.88726 0.89464 0.89842 0.91059 0.91468 0.91932 0.93323 0.93694 0.94141 0.94245 0.94926 0.95766 0.96322 0.97002 0.98353 0.99000 0.99846 1.00539 1.01053 1.01528 1.02286 1.02946 1.03492 1.03646 1.04707 1.05204 1.05593 1.06155 1.06591 1.07329 1.07813 1.09021 1.09379 1.09858 1.11146 1.11515 1.11844 1.12543 1.13673 1.14186 1.15024 1.15052 1.16601 1.17470 1.18478 1.19751 1.20107 1.20289 1.21898 1.22472 1.23272 1.24711 1.24933 1.25973 1.27441 1.29170 1.30103 1.30848 1.31956 1.32576 1.33200 1.33888 1.35273 1.36456 1.37342 1.38820 1.39420 1.40387 1.41570 1.42636 1.44515 1.45891 1.47670 1.48666 1.48978 1.49672 1.50109 1.51083 1.51580 1.51732 1.52650 1.52794 1.53814 1.54626 1.55078 1.55904 1.56261 1.57310 1.58104 1.58548 1.59136 1.59995 1.60370 1.61085 1.61462 1.61723 1.62357 1.63733 1.64105 1.64308 1.65096 1.65950 1.66729 1.66975 1.67733 1.69480 1.70350 1.70899 1.71884 1.72791 1.73224 1.73978 1.74945 1.75532 1.75860 1.76952 1.77416 1.78129 1.79119 1.79579 1.80031 1.80346 1.81113 1.82675 1.83266 1.84118 1.84458 1.85366 1.86051 1.87250 1.88865 1.89347 1.90036 1.91109 1.91551 1.92339 1.92761 1.93038 1.93708 1.93849 1.94723 1.95649 1.96165 1.97172 1.97612 1.98553 1.99052 1.99186 1.99704 2.00976 2.01853 2.03796 2.04398 2.05071 2.05727 2.06545 2.06849 2.08798 2.09089 2.09682 2.10872 2.11244 2.12910 2.13962 2.14377 2.17083 2.17899 2.19514 2.21402 2.21463 2.22657 2.24755 2.25541 2.25919 2.27222 2.27706 2.28891 2.29286 2.30657 2.32100 2.34157 2.38783 2.38915 2.39584 2.40177 2.42171 2.43021 2.44422 2.44780 2.46356 2.46910 2.47854 2.49830 2.51415 2.53443 2.53904 2.54388 2.55045 2.55158 2.55836 2.56129 2.56515 2.57597 2.60765 2.61107 2.63110 2.63632 2.64927 2.66115 2.66647 2.67850 2.68533 2.69223 2.70121 2.70589 2.71461 2.71990 2.72795 2.74109 2.74467 2.75070 2.75463 2.76312 2.76540 2.77325 2.78844 2.79383 2.80446 2.80836 2.81613 2.82078 2.82434 2.83591 2.83864 2.84978 2.85909 2.87208 2.87352 2.87905 2.88923 2.89045 2.89334 2.90894 2.91971 2.92469 2.93550 2.94097 2.94753 2.95945 2.97277 2.97802 2.98231 3.00017 3.02070 3.05495 3.06118 3.07138 3.07513 3.09604 3.10328 3.11345 3.14059 3.14710 3.15826 3.17126 3.17976 3.19698 3.20207 3.21684 3.22582 3.24032 3.25791 3.26244 3.31558 3.33041 3.36003 3.36700 3.37072 3.37941 3.39843 3.41297 3.43614 3.45330 3.48903 3.51035 3.52386 3.54189 3.57039 3.58636 3.59526 3.62482 3.64276 3.71411 3.74787 3.76996 3.79962 3.81413 3.82187 3.83680 3.87412 3.90659 3.91402 3.94899 3.96072 3.97803 4.00062 4.03348 4.04113 4.05732 4.08270 4.10082 4.10842 4.13673 4.15464 4.17231 4.18287 4.18730 4.19225 4.23761 4.30085 4.34013 4.58629 4.68699 4.84583 4.85019 4.96237 5.12051 5.14623 5.15470 5.16835 5.17353 5.26723 5.33858 5.41925 5.46344 5.46658 5.60902 5.83733 5.87578 5.91135 9.77774 23.58822 23.63961 23.80341 23.87290 23.89594 23.92623 23.93787 23.95680 23.96471 23.96794 23.97853 23.98381 24.04083 24.06843 24.08764 24.10032 24.17567 24.18371 24.18991 25.83901 26.12028 26.61803 35.55033 35.58015 35.63179 49.94315 49.95110 49.97788 50.05279 215.76971 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 Cl 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 H H H H H H H H H H H H H H H H H H 0.362045 -0.088184 -0.015857 -0.020567 -0.351794 -0.080899 0.299241 0.034855 0.337491 -0.554965 -0.646602 0.160078 0.254427 -0.237160 0.221446 -0.363364 -0.257161 0.057871 -0.363046 -0.236201 -0.466409 -0.256679 -0.595173 -0.841708 0.771975 -0.278529 -0.196713 0.215428 0.205484 0.165368 0.175630 0.172140 0.172798 0.188955 0.172530 0.174927 0.197123 0.187612 0.186494 0.186185 0.188450 0.196390 0.190035 0.182358 0.193675 -0.00000 -1.2616 -2.6031 0.5481 2.9442 -150.6887 -148.2354 -163.4593 18.8124 19.0520 4.3563 3.4391 5.8924 -9.3315 18.8124 19.0520 4.3563 -231.1831 -46.4213 -8.6126 1.3494 22.1596 17.8660 13.0007 -8.7707 25.6339 38.6184 -10856.9571 -2365.7617 -1259.9379 330.6390 250.0930 78.2172 107.1232 105.7884 -21.9172 -2237.3084 -2093.7046 -555.8820 -60.8520 3.2185 -24.6559 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-05-12T00:00:00.000 0 Electronic spectrum pyraclostrobin CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5442234 RMSD=5.648e-09 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.1647178748 -0.7899114645 -1.4744843125 0 2.518221193 -1.6471460698 1.112679387 0 1.0130947613 0.6770599593 -1.806364776 0 -0.5914517862 1.5967624139 -0.0323909385 0 1.0687220746 1.9497415764 1.4797842998 0 -0.9178209371 -1.45650849 1.2599369469 0 1.5348370861 1.1489379806 -0.5960352608 0 0.2314557621 -1.6044167052 0.5292977696 0 3.6493779922 -0.0739487548 -0.3484811308 0 2.9583550806 1.142248765 -0.4668614593 0 2.9315503314 -1.39614769 -0.2667799983 0 5.0434994137 -0.0331207009 -0.2699673945 0 3.6394068959 2.3576916032 -0.496643372 0 1.2038530331 -1.5381527838 1.4226140982 0 -2.1659647398 -1.3305186993 0.606020342 0 5.731666568 1.1797409227 -0.2921474388 0 5.0291600184 2.3785624999 -0.3993742485 0 -0.6454375131 -1.3048302901 2.5900841564 0 0.7189607897 -1.3632089516 2.7413576016 0 -3.354506943 -1.4584225281 1.3307074417 0 -2.2097389775 -1.0533540596 -0.7632733266 0 0.6843558947 1.5960266129 0.3697520398 0 -4.5802867672 -1.2875541946 0.6958188439 0 -3.4344470964 -0.8941358215 -1.4028993511 0 -4.6081497726 -1.0061208197 -0.6658536486 0 0.9743952286 1.7268707116 -2.8008934319 0 -1.5699253011 2.0071259563 0.9525761941 0 2.0662400914 -1.4361397665 -0.9230021318 0 3.6094359396 -2.2096826212 -0.5206844854 0 5.5918316291 -0.9648515906 -0.1835737395 0 3.0728675872 3.2760177754 -0.5941598354 0 6.8135263025 1.1868165551 -0.226120543 0 5.5576589315 3.3243701372 -0.4194945026 0 -1.4224111273 -1.1423612231 3.3184101544 0 1.2913710466 -1.2672153132 3.6488762497 0 -3.3387626884 -1.6940787296 2.3864260364 0 -1.2918178083 -0.9379319751 -1.3207067264 0 -5.499332584 -1.3831375737 1.2594031797 0 -3.4669993031 -0.6727429513 -2.4619346411 0 0.3339653771 2.5442935445 -2.4626398012 0 1.9825652908 2.0893146645 -3.0152339087 0 0.55030995 1.255343941 -3.6873655807 0 -1.4376219112 3.0624211135 1.1942084647 0 -1.4831166146 1.400012246 1.853015732 0 -2.5338853248 1.8426839027 0.4772937157 Gaussian 16 12-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C19H18ClN3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.1647,-.7899,-1.4745;2.5182,-1.6471,1.1127;1.0131,.6771,-1.8064;-.5915,1.5968,-.0324;1.0687,1.9497,1.4798;-.9178,-1.4565,1.2599;1.5348,1.1489,-.596;.2315,-1.6044,.5293;3.6494,-.0739,-.3485;2.9584,1.1422,-.4669;2.9316,-1.3961,-.2668;5.0435,-.0331,-.27;3.6394,2.3577,-.4966;1.2039,-1.5382,1.4226;-2.166,-1.3305,.606;5.7317,1.1797,-.2921;5.0292,2.3786,-.3994;-.6454,-1.3048,2.5901;.719,-1.3632,2.7414;-3.3545,-1.4584,1.3307;-2.2097,-1.0534,-.7633;.6844,1.596,.3698;-4.5803,-1.2876,.6958;-3.4344,-.8941,-1.4029;-4.6082,-1.0061,-.6659;.9744,1.7269,-2.8009;-1.5699,2.0071,.9526;2.0662,-1.4361,-.923;3.6094,-2.2097,-.5207;5.5918,-.9649,-.1836;3.0729,3.276,-.5942;6.8135,1.1868,-.2261;5.5577,3.3244,-.4195;-1.4224,-1.1424,3.3184;1.2914,-1.2672,3.6489;-3.3388,-1.6941,2.3864;-1.2918,-.9379,-1.3207;-5.4993,-1.3831,1.2594;-3.467,-.6727,-2.4619;.334,2.5443,-2.4626;1.9826,2.0893,-3.0152;.5503,1.2553,-3.6874;-1.4376,3.0624,1.1942;-1.4831,1.4,1.853;-2.5339,1.8427,.4773; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyraclostrobin/wate #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyraclostrobin CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1385 A 1223 A 1223 1781 1385 101 101 2701.7178628978 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0562036725 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.100643 0.000000 7.333699 4.023451 0.000000 6.231945 4.637262 2.562695 0.000000 8.279858 3.895307 3.524427 2.273202 0.000000 5.954103 3.444476 4.205087 3.331530 3.949332 0.000000 7.988364 3.421233 1.399922 2.244849 2.273230 4.030945 0.000000 6.752007 2.360393 3.357293 3.352644 3.773126 1.369871 3.247482 0.000000 9.904391 2.426820 3.104743 4.569007 3.754685 5.035652 2.455202 3.846430 0.000000 9.379713 3.235644 2.407220 3.605063 2.830581 4.975953 1.429382 3.996559 1.403803 0.000000 9.196095 1.461762 3.216984 4.628606 4.208989 4.141518 2.921759 2.822698 1.506706 2.546411 0.000000 11.298129 3.300579 4.371388 5.870744 4.774121 6.316960 3.716759 5.124799 1.396927 2.401684 2.513599 0.000000 10.343328 4.459339 3.381924 4.323738 3.268197 6.196937 2.429028 5.325879 2.436170 1.393564 3.826906 2.781877 0.000000 7.952917 1.354807 3.920441 3.894593 3.490979 2.129467 3.377122 1.322105 3.355781 3.719267 2.420569 4.457896 4.979265 0.000000 4.539910 4.722134 4.467258 3.384617 4.689005 1.414688 4.613955 2.414235 6.025633 5.790018 5.172112 7.377464 6.965709 3.473559 0.000000 12.116163 4.504560 4.981010 6.342177 5.047345 7.319458 4.207930 6.219214 2.431221 2.779062 3.804799 1.394668 2.409759 5.552337 8.335508 0.000000 11.683235 4.979704 4.582959 5.686578 4.404565 7.268264 3.709575 6.304326 2.814463 2.412729 4.320415 2.415195 1.393309 5.770032 8.157078 1.393623 0.000000 6.873741 3.508367 5.099743 3.911461 3.842310 1.366196 4.574487 2.259543 5.347492 5.321695 4.578739 6.493161 6.426651 2.199387 2.499834 7.426157 7.396303 0.000000 8.092405 2.443471 4.993094 4.262897 3.562238 2.209608 4.256140 2.277949 4.449342 4.645953 3.734371 5.434965 5.732256 1.415913 3.589363 6.387172 6.514819 1.373999 0.000000 4.026573 5.879803 5.785970 4.338971 5.585943 2.437714 5.866545 3.677322 7.334224 7.060239 6.486167 8.667188 8.174152 4.559983 1.397914 9.599589 9.380912 2.991434 4.311860 0.000000 4.027044 5.121074 3.803818 3.190009 4.979779 2.434125 4.347403 2.816708 5.954875 5.622964 5.176569 7.341232 6.776344 4.082370 1.397749 8.262844 8.019485 3.708812 4.577743 2.420605 0.000000 7.483563 3.799101 2.384964 1.337686 1.226794 3.560530 1.362333 3.236265 3.477935 2.465139 3.795809 4.697392 3.172239 3.346861 4.092043 5.107519 4.481210 3.887569 3.792464 5.154174 4.083962 0.000000 2.732816 7.119824 6.434792 4.975980 6.557895 3.709505 6.708213 4.825039 8.383960 8.005429 7.574040 9.753133 9.070455 5.835007 2.416373 10.648944 10.343178 4.367102 5.680843 1.390977 2.793438 6.011474 0.000000 2.733197 6.506106 4.734139 4.020633 6.056074 3.706800 5.433136 4.204370 7.208681 6.774286 6.486039 8.596538 7.838054 5.469197 2.415623 9.463212 9.129636 4.887859 5.886059 2.792385 1.390821 5.129107 2.423292 0.000000 1.767352 7.372873 5.977646 4.828057 6.750390 4.186890 6.510410 5.020770 8.316035 7.868106 7.560321 9.708645 8.908763 6.198720 2.772574 10.574944 10.217868 5.137455 6.333617 2.400511 2.400853 5.987843 1.390731 1.390451 0.000000 7.685082 5.392906 1.446612 3.183302 4.287513 5.495883 2.347233 4.768607 4.051273 3.118587 4.472743 5.104975 3.579077 5.343318 5.551266 5.405996 4.757427 6.393568 6.350621 6.779057 4.692575 3.186571 7.222759 5.316197 6.572096 0.000000 5.901369 5.485643 4.006597 1.447746 2.691413 3.537863 3.574106 4.058002 5.767560 4.823706 5.773420 7.028130 5.418512 4.525901 3.408113 7.452996 6.746381 3.808565 4.449483 3.916343 3.566516 2.364418 4.470248 4.176365 4.574908 4.543198 0.000000 8.274685 2.095903 2.520924 4.129771 4.269967 3.697331 2.659309 2.346045 2.166094 2.766229 1.086733 3.355442 4.129139 2.501206 4.501180 4.547105 4.858501 4.439844 3.904870 5.870622 4.296049 3.574192 6.842439 5.548119 6.693170 3.837087 5.347483 0.000000 9.922679 2.043300 4.089895 5.689896 5.268578 4.922798 3.948414 3.588810 2.143037 3.415003 1.088961 2.618553 4.567536 3.164521 5.949592 4.005532 4.804407 5.347858 4.439852 7.244898 5.937907 4.881843 8.330772 7.219782 8.306525 5.257304 6.839426 1.772479 0.000000 11.828504 3.404832 5.127783 6.694604 5.632063 6.685883 4.593194 5.445260 2.143368 3.384571 2.696300 1.084553 3.866428 4.707746 7.806445 2.151887 3.397291 6.834639 5.697261 9.087004 7.823579 5.563055 10.215158 9.108538 10.211460 5.951172 7.836724 3.632996 2.364982 0.000000 10.131127 5.240083 3.530820 4.069732 3.174406 6.462204 2.624883 5.757987 3.408078 2.140628 4.685753 3.865086 1.083420 5.544081 7.078557 3.399235 2.161122 6.704429 6.179723 8.211649 6.832129 3.075140 9.003389 7.771061 8.794309 3.416594 5.055493 4.829686 5.512369 4.949620 0.000000 13.187141 5.317271 6.033409 7.418847 6.041104 8.304774 5.291770 7.189248 3.408275 3.862938 4.662949 2.150155 3.393990 6.450753 9.362729 1.083896 2.152728 8.353170 7.242395 10.621201 9.312691 6.171649 11.695788 10.523124 11.638601 6.404418 8.505557 5.468297 4.678586 2.474677 4.300319 0.000000 12.468137 6.025090 5.439184 6.398909 5.064328 8.222477 4.576764 7.318578 3.898096 3.394153 5.403985 3.399921 2.149444 6.781823 9.076014 2.155442 1.083636 8.304545 7.441598 10.264746 8.922731 5.230599 11.193378 9.981024 11.052489 5.406419 7.377003 5.925030 5.867841 4.295841 2.491392 2.486711 0.000000 6.751706 4.544077 5.958632 4.406944 4.375773 2.142571 5.414633 3.275350 6.349066 6.224053 5.645793 7.477624 7.240649 3.263121 2.818747 8.343208 8.236601 1.077285 2.228730 2.789955 4.157878 4.542226 4.107462 5.138158 5.103122 7.170987 3.941852 5.499688 6.418513 7.841875 7.418747 9.263878 9.090929 0.000000 9.059244 2.842851 5.798043 5.029823 3.886302 3.259355 4.890434 3.311932 4.791967 5.052094 4.247255 5.564063 5.986531 2.244395 4.606099 6.421486 6.606897 2.207642 1.077246 5.195638 5.636539 4.395370 6.572467 6.927697 7.313645 7.117904 5.116479 4.640154 4.862808 5.768280 6.466688 7.178584 7.472316 2.736679 0.000000 4.869309 5.994072 6.491568 4.922197 5.790108 2.680742 6.381990 4.025348 7.677151 7.472596 6.815064 8.948605 8.568768 4.646354 2.162747 9.884649 9.714382 2.728918 4.086633 1.081815 3.406733 5.574697 2.136539 3.874023 3.376543 7.564027 4.345530 6.342941 7.549477 9.321598 8.642613 10.871703 10.592655 2.201225 4.818105 0.000000 4.877572 4.576106 2.855991 2.928301 4.664071 2.658668 3.587500 2.487384 5.109511 4.808344 4.376935 6.485290 5.988088 3.756920 2.151868 7.407551 7.197413 3.980792 4.552412 3.399352 1.080108 3.630958 3.873324 2.144652 3.381056 3.798401 3.730754 3.418031 5.126370 6.976993 6.110296 8.450401 8.117557 4.645455 5.610530 4.301694 0.000000 2.875551 8.023241 7.486993 5.885221 7.368581 4.582099 7.702831 5.781345 9.380734 8.993889 8.567916 10.738381 10.029659 6.706964 3.397208 11.623726 11.302703 5.033601 6.392477 2.147331 3.875746 6.921337 1.082316 3.404516 2.154753 8.250292 5.198872 7.874236 9.317808 11.192456 9.931064 12.665620 12.134100 4.573704 7.199769 2.456609 4.955639 0.000000 2.875147 7.039190 4.724720 4.395692 6.556473 4.578747 5.640786 4.847067 7.447689 6.968478 6.803195 8.811494 7.971632 6.136409 3.396720 9.630946 9.260094 5.820965 6.713662 3.874801 2.147328 5.513575 3.404234 1.082419 2.153897 5.059548 4.737032 5.793775 7.497104 9.345516 7.864550 10.683915 10.079332 6.149249 7.767721 4.956427 2.470656 4.299232 0.000000 7.370635 5.926386 2.092481 2.767729 4.054142 5.606332 2.621702 5.116053 4.724068 3.582776 5.205413 5.799189 3.850442 5.702479 5.538998 5.975635 5.131217 6.426897 6.519079 6.634459 4.722430 3.007395 6.986329 5.210257 6.344950 1.092129 3.946777 4.605986 6.090992 6.719628 3.395324 6.987809 5.663032 7.077911 7.266007 7.413917 4.009124 7.956487 4.979624 0.000000 8.777362 5.593544 2.096593 3.970582 4.589093 6.265955 2.633874 5.410521 3.817007 2.888477 4.539055 4.627152 3.026623 5.784411 6.482210 4.722106 4.025932 7.060185 6.830444 7.743254 5.702903 3.658799 8.261125 6.390980 7.651067 1.092572 5.326393 4.100398 5.229805 5.511174 2.908371 5.650827 4.587431 7.883695 7.493624 8.473991 4.770454 9.290277 6.134562 1.797289 0.000000 7.360130 5.944540 2.021570 3.844350 5.239311 5.829696 3.246065 5.104914 4.745460 4.022825 4.939749 5.790294 4.575849 5.860259 5.700701 6.195133 5.668563 6.884089 6.943612 6.913261 4.636623 4.073602 7.211218 5.071226 6.391671 1.089963 5.156514 4.145339 5.602904 6.528611 4.473739 7.156311 6.327195 7.662996 7.793133 7.791978 3.715504 8.248047 4.621469 1.791131 1.788470 0.000000 6.656412 6.151046 4.549659 2.090145 2.757058 4.549202 3.962563 5.000730 6.172056 5.076498 6.411161 7.330152 5.397392 5.309881 4.491589 7.559923 6.695255 4.652839 5.160496 4.912342 4.622500 2.707920 5.389529 5.136791 5.483166 4.854108 1.090660 6.082490 7.497248 8.217690 4.856789 8.580016 7.183774 4.710908 5.676138 5.259278 4.727460 6.022021 5.606889 4.096281 5.510356 5.571998 0.000000 6.146984 5.083697 4.488296 2.094883 2.636927 2.971702 3.894732 3.703860 5.775954 5.017464 5.639267 7.011251 5.716493 4.004730 3.078486 7.530162 6.959926 2.925944 3.643307 3.456235 3.659502 2.633710 4.260819 4.435289 4.679745 5.273051 1.089456 5.324281 6.678206 7.732734 5.501369 8.555849 7.644604 2.935086 4.246999 3.647101 3.946529 4.922224 5.181786 4.820379 6.015475 5.903522 1.788771 0.000000 4.891108 6.173039 4.376625 2.023192 3.741020 3.756177 4.264718 4.419538 6.525958 5.616649 6.396457 7.841798 6.270831 5.127804 3.197053 8.327718 7.632520 4.235205 5.097523 3.506999 3.167193 3.229471 3.746185 3.440395 3.704733 4.802911 1.087269 5.820023 7.426845 8.622429 5.885417 9.396758 8.274824 4.268233 5.861996 4.098939 3.536575 4.451011 3.979590 4.166537 5.714622 5.215517 1.789838 1.786808 0.000000 C19H18ClN3O4 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 0 369.67399999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;6;7;8;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.2371,-1.3666,-.5418;-2.1191,2.2246,-.8557;-1.0813,-1.6623,-.9116;.2612,-1.1734,1.2158;-1.4639,-.081,2.2148;1.197,1.7644,-.046;-1.7129,-1.0175,.1585;.1182,1.4725,-.8381;-3.5279,.2491,-.9042;-3.1054,-.7349,.0035;-2.5502,1.0953,-1.6777;-4.9008,.4591,-1.0544;-4.0257,-1.4766,.7417;-.8629,2.2113,-.3486;2.4029,1.0387,-.1896;-5.8276,-.2744,-.3142;-5.3905,-1.2401,.5906;.8742,2.6781,.917;-.4501,3.0038,.7498;3.5781,1.5044,.4071;2.4129,-.1593,-.9097;-.9933,-.7128,1.2744;4.7523,.7658,.3048;3.5886,-.8935,-1.0237;4.7458,-.4274,-.4097;-1.2453,-3.097,-.8247;1.1133,-.8467,2.3397;-1.6838,.5274,-2.0058;-3.0375,1.5359,-2.5462;-5.2429,1.2122,-1.7559;-3.6628,-2.2313,1.4291;-6.8879,-.0914,-.445;-6.1052,-1.8153,1.1673;1.5861,3.0065,1.6559;-1.0467,3.6818,1.337;3.5926,2.4403,.9495;1.5018,-.5283,-1.3571;5.6603,1.126,.7708;3.5937,-1.8246,-1.5758;-.7971,-3.4733,.0974;-2.3029,-3.3659,-.8779;-.7153,-3.491,-1.6918;.758,-1.3528,3.2381;1.1391,.2308,2.4987;2.099,-1.2113,2.0611; 0.3874110 0.1051102 0.0954324 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= 1223 RedAO= T EigKep= 1.02D-06 NBF= 1223 NBsUse= 1218 1.00D-06 EigRej= 9.88D-07 NBFU= 1218 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= 1343 1343 1343 1343 1343 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54957699775 -1660.63311473676 -0.083537739010 -1660.63311817668 -0.000003439912 -1660.63354151334 -0.000423336669 -1660.63358781593 -0.000046302584 -1660.63359311011 -0.000005294181 -1660.63359353856 -0.000000428451 -1660.63359357725 -0.000000038692 -1660.63359358168 -0.000000004424 -1660.63359358179 -0.000000000117 -1660.63359358192 -0.000000000126 -1660.63359358172 0.000000000196 -1660.63359358 12 1.654179334742e+03 -9.299300381080e+03 3.282809719661e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771002521 LenY= 3769082911 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. PT65199.600S 2022-05-12T03:43:58.000 -101.55683 -19.18436 -19.17488 -19.16377 -19.11214 -14.40228 -14.40044 -14.33104 -10.33427 -10.25717 -10.23811 -10.23216 -10.22852 -10.22634 -10.21682 -10.21336 -10.21157 -10.19497 -10.19003 -10.18911 -10.18795 -10.18475 -10.18456 -10.18240 -10.18209 -10.18160 -10.16977 -9.47154 -7.23524 -7.22685 -7.22653 -1.13469 -1.09017 -1.08317 -1.04785 -1.02743 -0.90874 -0.89986 -0.86816 -0.85804 -0.82215 -0.79764 -0.78374 -0.76687 -0.76484 -0.73287 -0.72288 -0.70156 -0.68811 -0.64312 -0.63814 -0.62868 -0.61021 -0.59714 -0.57903 -0.56752 -0.55681 -0.55634 -0.53781 -0.51738 -0.51466 -0.50133 -0.49061 -0.48592 -0.48330 -0.47883 -0.46864 -0.45879 -0.45448 -0.45244 -0.44756 -0.44581 -0.43751 -0.43667 -0.43453 -0.43221 -0.41239 -0.41114 -0.40082 -0.39045 -0.38770 -0.38159 -0.37582 -0.37077 -0.36695 -0.36523 -0.35780 -0.35221 -0.33433 -0.32299 -0.32003 -0.31762 -0.30911 -0.29567 -0.28200 -0.27628 -0.27327 -0.26686 -0.26301 -0.25289 -0.22007 -0.04432 -0.03776 -0.02955 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0.75330 0.75681 0.75957 0.76207 0.76892 0.77087 0.77575 0.78084 0.78833 0.79171 0.79538 0.80118 0.80636 0.81086 0.81409 0.81942 0.82501 0.82819 0.82976 0.83378 0.83799 0.84227 0.84918 0.85340 0.86021 0.86091 0.86733 0.87377 0.87604 0.88288 0.88588 0.89058 0.89836 0.89909 0.90299 0.90884 0.91534 0.92248 0.93146 0.93634 0.93724 0.94055 0.94379 0.94872 0.95854 0.96207 0.97000 0.97255 0.97304 0.98009 0.98149 0.98933 0.99349 0.99956 1.00219 1.01115 1.01595 1.02457 1.02809 1.03602 1.03690 1.04341 1.04809 1.05187 1.05442 1.06103 1.06439 1.06461 1.07264 1.07865 1.08121 1.08755 1.09170 1.09804 1.10183 1.10712 1.11030 1.11471 1.11597 1.12265 1.13059 1.13068 1.13210 1.13844 1.14247 1.14407 1.14668 1.14972 1.15165 1.15845 1.16171 1.16530 1.16878 1.17446 1.17857 1.18042 1.18205 1.18521 1.18755 1.19775 1.19904 1.20199 1.20477 1.21104 1.21462 1.21846 1.22082 1.22404 1.23174 1.23418 1.23742 1.23923 1.24292 1.25140 1.25417 1.25547 1.26071 1.26370 1.26893 1.27274 1.27416 1.27732 1.27971 1.28449 1.28863 1.29100 1.29590 1.30099 1.30446 1.30497 1.30905 1.31042 1.31389 1.31874 1.32556 1.32906 1.33347 1.33741 1.34464 1.34753 1.35318 1.35663 1.36076 1.36227 1.36433 1.36931 1.37593 1.37807 1.38346 1.39084 1.39459 1.40021 1.40547 1.40887 1.41200 1.41340 1.41582 1.41906 1.42330 1.42574 1.42895 1.43287 1.43847 1.44554 1.45001 1.45387 1.45702 1.45924 1.46512 1.46954 1.47612 1.47706 1.48016 1.48408 1.49484 1.49686 1.50387 1.50937 1.51312 1.51940 1.52532 1.52951 1.53451 1.53719 1.54120 1.54413 1.55040 1.55674 1.56755 1.57552 1.58781 1.59151 1.59525 1.60462 1.60838 1.61548 1.61995 1.62133 1.63145 1.63581 1.64000 1.64206 1.64807 1.65370 1.65954 1.66839 1.68000 1.68035 1.68903 1.69059 1.69689 1.70580 1.70789 1.71831 1.72742 1.73241 1.74535 1.75112 1.75499 1.76172 1.77200 1.77304 1.79234 1.79474 1.81304 1.81717 1.81920 1.82537 1.84024 1.84793 1.85407 1.86157 1.87103 1.87464 1.88513 1.89397 1.90119 1.91199 1.91415 1.93109 1.93499 1.95086 1.95658 1.96527 1.97496 1.98227 1.98685 1.98829 1.99550 2.00502 2.01016 2.01565 2.01811 2.02499 2.03003 2.03260 2.03713 2.04026 2.04774 2.05276 2.05750 2.06818 2.06939 2.07746 2.08668 2.09687 2.10225 2.10773 2.11050 2.12333 2.12837 2.12966 2.13291 2.14319 2.15188 2.16541 2.16916 2.17863 2.18595 2.19999 2.20173 2.20893 2.21248 2.21878 2.23169 2.24159 2.24972 2.25586 2.26576 2.27692 2.29043 2.29270 2.29939 2.31566 2.31941 2.34065 2.34623 2.35826 2.36354 2.36752 2.38144 2.38875 2.39600 2.40793 2.41160 2.42230 2.42387 2.44077 2.44660 2.45471 2.46012 2.47509 2.50230 2.51350 2.51666 2.52425 2.53130 2.54949 2.55673 2.56035 2.57081 2.58320 2.59617 2.60190 2.61885 2.62200 2.63276 2.65013 2.66152 2.66646 2.67395 2.68034 2.69573 2.70066 2.72284 2.74373 2.74778 2.75059 2.75688 2.77583 2.77846 2.78701 2.79395 2.80182 2.80907 2.81678 2.82074 2.82278 2.82886 2.83081 2.83657 2.84687 2.85459 2.85710 2.86710 2.87099 2.87735 2.87898 2.89042 2.90034 2.90242 2.90731 2.90864 2.91237 2.91568 2.92522 2.92722 2.92997 2.93448 2.93725 2.94926 2.95846 2.96745 2.97108 2.97790 2.98588 2.99371 2.99854 3.01059 3.01476 3.01929 3.02333 3.02514 3.03010 3.04275 3.04771 3.05207 3.06255 3.07153 3.08096 3.08252 3.08498 3.09288 3.09372 3.10051 3.10156 3.11091 3.12707 3.12983 3.13551 3.14096 3.15588 3.16360 3.16925 3.17226 3.18787 3.18869 3.19562 3.19772 3.20609 3.21647 3.23341 3.23683 3.24710 3.25336 3.25778 3.25987 3.27043 3.27227 3.27355 3.28071 3.28519 3.29579 3.29741 3.30181 3.30798 3.31611 3.32129 3.32695 3.33314 3.34231 3.35270 3.35422 3.35788 3.36510 3.37520 3.37987 3.38351 3.39065 3.40689 3.40902 3.41413 3.42018 3.42691 3.43053 3.43455 3.44424 3.45567 3.46455 3.46725 3.47234 3.48520 3.49314 3.49712 3.50386 3.51245 3.52042 3.53181 3.53793 3.55043 3.56502 3.56889 3.57818 3.58152 3.59093 3.60270 3.60707 3.61355 3.61632 3.62580 3.63179 3.64190 3.64607 3.64703 3.66080 3.66227 3.66975 3.67596 3.68262 3.69396 3.69685 3.70588 3.72374 3.72733 3.73114 3.74846 3.75385 3.76254 3.77021 3.77183 3.78039 3.78669 3.79446 3.79587 3.80208 3.80641 3.81704 3.82336 3.82958 3.84065 3.84571 3.86153 3.86837 3.88193 3.88735 3.90198 3.90806 3.92238 3.92910 3.93896 3.95328 3.96156 3.96622 3.98598 3.99918 4.00730 4.01391 4.01848 4.04602 4.07399 4.07577 4.10600 4.11599 4.12746 4.14854 4.15944 4.17263 4.17807 4.18634 4.19298 4.19737 4.20140 4.21685 4.22632 4.23437 4.24326 4.24968 4.26363 4.26967 4.27929 4.28749 4.29277 4.30050 4.30457 4.30770 4.31046 4.32346 4.32992 4.33181 4.33747 4.33867 4.35076 4.35604 4.36007 4.36964 4.37239 4.37873 4.38980 4.39962 4.40046 4.40443 4.40732 4.41491 4.42195 4.43268 4.44171 4.44645 4.44905 4.45332 4.45775 4.46337 4.46851 4.48127 4.49505 4.50818 4.51290 4.51709 4.52305 4.52833 4.54279 4.54981 4.55520 4.56563 4.56982 4.57945 4.58033 4.59094 4.60070 4.61072 4.61797 4.62239 4.63899 4.64104 4.66172 4.68563 4.69188 4.70423 4.72679 4.73219 4.75308 4.76293 4.76644 4.78539 4.80926 4.82686 4.83814 4.84719 4.86734 4.89428 4.90570 4.91666 4.92397 4.95175 4.96949 4.99500 5.02201 5.03553 5.06213 5.08935 5.09573 5.09885 5.11773 5.14642 5.14890 5.15712 5.15796 5.17667 5.17996 5.19926 5.21899 5.23148 5.24995 5.27183 5.29644 5.33012 5.33790 5.36259 5.38345 5.38638 5.40687 5.42388 5.43554 5.44897 5.45424 5.45881 5.47253 5.49390 5.51058 5.53942 5.56403 5.57726 5.58561 5.61681 5.62960 5.64116 5.66373 5.66652 5.68116 5.72390 5.74700 5.75568 5.76907 5.79317 5.83468 5.84752 5.84996 5.87312 5.87637 5.88151 5.89031 5.90071 5.91008 5.93191 5.95817 5.97861 5.98390 5.98989 6.01068 6.04944 6.08191 6.09642 6.11543 6.14480 6.17034 6.17288 6.22305 6.23152 6.30141 6.34544 6.36371 6.40439 6.43925 6.45357 6.50849 6.60080 6.61307 6.64348 6.73350 6.77223 6.93639 6.99191 7.04866 7.09281 7.10043 7.12436 7.12952 7.14931 7.15247 7.16811 7.17577 7.19065 7.19408 7.21314 7.22091 7.25048 7.26820 7.28994 7.30329 7.30689 7.31406 7.32022 7.32495 7.33940 7.34717 7.36599 7.37144 7.38451 7.38796 7.39564 7.41015 7.41997 7.42279 7.43430 7.44238 7.44876 7.46084 7.47173 7.47824 7.48636 7.50788 7.53067 7.54883 7.56951 7.58414 7.61006 7.62054 7.62326 7.64452 7.64852 7.65841 7.66781 7.67610 7.69422 7.70587 7.76813 7.78442 7.84956 7.85766 7.86817 7.88323 7.89686 7.93956 7.94879 7.95363 7.96141 7.97157 7.98314 7.98395 7.98896 8.00185 8.01370 8.05083 8.06479 8.08669 8.10374 8.13757 8.17157 8.18639 8.22403 8.27096 8.27646 8.28464 8.29428 8.30311 8.32926 8.34702 8.38176 8.41358 8.42097 8.47162 8.48497 8.49600 8.54216 8.61198 8.68936 8.78214 9.38093 9.38741 10.02756 10.24574 10.53427 10.55726 10.58088 10.63334 10.67642 10.77377 10.81045 10.94083 11.02524 11.08456 11.19321 11.36719 11.48401 12.23898 14.41834 14.45176 14.46403 14.47731 14.48421 14.49040 14.51264 14.52218 14.54230 14.58361 14.62435 14.69234 14.80679 14.86012 15.00051 15.04428 15.08073 15.09580 15.14755 15.24532 23.98557 24.10434 24.30189 24.33056 24.43585 24.58986 24.96146 24.96487 24.98282 24.98930 25.25068 25.28144 25.36976 25.37154 25.40988 25.41513 25.53711 25.78660 25.80043 26.04654 27.11294 28.12297 36.15496 36.16416 36.27093 50.24129 50.27839 50.31223 50.51567 216.03914 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 Cl 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 H H H H H H H H H H H H H H H H H H -0.323690 -0.719462 -0.472512 -0.353347 -0.825767 -0.517175 0.161908 -0.493963 0.453987 -0.169015 -0.291559 -0.278257 0.180480 0.608915 0.398919 -0.335436 -0.225586 0.220043 -0.463840 -0.233122 -0.201862 0.907580 -0.565984 -0.500532 1.124692 -0.137013 -0.149406 0.222587 0.157240 0.154707 0.165739 0.159941 0.160118 0.210837 0.192211 0.161737 0.216982 0.166622 0.165807 0.175147 0.186853 0.165812 0.163290 0.190086 0.185286 -0.00000 -1.2840 -2.4898 0.3604 2.8245 -151.3326 -147.9391 -163.2866 18.3738 18.8201 4.1929 2.8535 6.2470 -9.1005 18.3738 18.8201 4.1929 -229.5841 -44.4352 -9.5357 0.7716 23.8646 17.2115 13.1523 -8.5369 24.7818 37.4831 -10889.6173 -2364.0786 -1260.7690 330.5589 245.8941 73.1633 102.5652 103.0969 -21.2925 -2235.9203 -2090.2499 -556.3950 -61.0006 3.7459 -24.6332 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-05-12T00:00:00.000 0 Single Point pyraclostrobin CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.6335936 RMSD=3.793e-09 Dipole=0.3441782,0.8584561,-0.6159792 Quadrupole=2.9118912,-4.7147922,1.802901,0.6610827,-17.9434397,-9.4155652 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.1647178748 -0.7899114645 -1.4744843125 0 2.518221193 -1.6471460698 1.112679387 0 1.0130947613 0.6770599593 -1.806364776 0 -0.5914517862 1.5967624139 -0.0323909385 0 1.0687220746 1.9497415764 1.4797842998 0 -0.9178209371 -1.45650849 1.2599369469 0 1.5348370861 1.1489379806 -0.5960352608 0 0.2314557621 -1.6044167052 0.5292977696 0 3.6493779922 -0.0739487548 -0.3484811308 0 2.9583550806 1.142248765 -0.4668614593 0 2.9315503314 -1.39614769 -0.2667799983 0 5.0434994137 -0.0331207009 -0.2699673945 0 3.6394068959 2.3576916032 -0.496643372 0 1.2038530331 -1.5381527838 1.4226140982 0 -2.1659647398 -1.3305186993 0.606020342 0 5.731666568 1.1797409227 -0.2921474388 0 5.0291600184 2.3785624999 -0.3993742485 0 -0.6454375131 -1.3048302901 2.5900841564 0 0.7189607897 -1.3632089516 2.7413576016 0 -3.354506943 -1.4584225281 1.3307074417 0 -2.2097389775 -1.0533540596 -0.7632733266 0 0.6843558947 1.5960266129 0.3697520398 0 -4.5802867672 -1.2875541946 0.6958188439 0 -3.4344470964 -0.8941358215 -1.4028993511 0 -4.6081497726 -1.0061208197 -0.6658536486 0 0.9743952286 1.7268707116 -2.8008934319 0 -1.5699253011 2.0071259563 0.9525761941 0 2.0662400914 -1.4361397665 -0.9230021318 0 3.6094359396 -2.2096826212 -0.5206844854 0 5.5918316291 -0.9648515906 -0.1835737395 0 3.0728675872 3.2760177754 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