Gaussian 16 GINC-BELVIS22 APULGAR Optimization pyraclostrobin CONF73 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:-6.3775,-.1466,-.981;2.0933,-.6191,2.0009;4.2045,.4974,.2863;1.5483,-.5542,-1.6536;3.5737,-1.4903,-1.3289;-.9155,-1.5841,.7476;3.0377,.5231,-.4265;-.1336,-.6462,1.3136;1.6137,1.6727,1.1995;2.1229,1.5517,-.0952;1.9722,.7543,2.3398;.7451,2.7273,1.4628;1.7567,2.4522,-1.0888;1.0233,-1.2316,1.4863;-2.2163,-1.2511,.3419;.3756,3.6267,.4751;.8754,3.4839,-.811;-.2495,-2.7496,.5702;1.0187,-2.5725,1.0484;-2.6094,.0837,.3093;-3.1184,-2.2424,-.0324;2.7759,-.5938,-1.1543;-3.8895,.4227,-.095;-4.3946,-1.9024,-.4476;-4.7765,-.571,-.4747;5.1979,1.3086,-.3351;1.1573,-1.6288,-2.5086;2.9434,1.0257,2.7542;1.2351,.8783,3.1379;.3348,2.8314,2.4601;2.1692,2.3405,-2.0832;-.3093,4.4308,.7092;.5902,4.1758,-1.5918;-.6992,-3.6133,.1099;1.8246,-3.2866,1.0674;-1.9204,.8665,.5928;-2.8507,-3.2894,-.0004;-4.1823,1.4635,-.1164;-5.0846,-2.6827,-.7378;4.8997,2.3589,-.3647;6.0881,1.2117,.283;5.4219,.9638,-1.3461;1.2643,-2.5964,-2.021;1.7289,-1.6211,-3.4367;.1084,-1.4576,-2.7329; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3630148/Gau-24590.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3630148/" 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 CONF73 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 1.7319 1.4198 1.336 1.3675 1.4251 1.3258 1.4278 1.2127 1.3459 1.4027 1.354 1.4159 1.3585 1.308 1.3965 1.5074 1.3913 1.39 1.0903 1.0934 1.386 1.0834 1.385 1.0823 1.4106 1.3919 1.3916 1.3872 1.0819 1.0816 1.3669 1.077 1.0769 1.3846 1.0806 1.3844 1.0811 1.3851 1.0814 1.3854 1.0812 1.0922 1.0881 1.0914 1.0888 1.09 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 45 117.8455 110.9061 117.1704 119.6653 111.6684 128.5034 116.2957 115.3511 126.7358 104.9181 124.1824 117.9505 117.8478 121.0247 118.2689 120.7007 115.4109 104.8047 109.9675 110.3486 108.8254 107.1454 121.5596 118.9124 119.5158 120.4499 119.3083 120.2417 123.6445 123.9171 112.4306 119.7587 120.6549 119.5862 119.8589 119.7914 120.3467 119.468 119.9685 120.5607 107.3937 122.7428 129.8539 103.582 128.4938 127.9161 120.1829 120.5597 119.2566 120.2206 121.4227 118.3548 125.2345 110.831 123.9285 119.7666 119.4531 120.7791 119.7344 119.4458 120.817 119.7557 119.739 120.5048 111.646 105.7795 111.5406 108.9272 109.5519 109.2825 111.9526 111.1563 105.6403 109.6339 109.111 109.2312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -59.7019 178.7137 63.8507 -1.9426 176.9665 -88.6834 104.8156 62.8068 -178.8477 -60.1316 -2.6784 176.4589 56.3861 -66.6006 175.0329 -175.6564 0.0919 11.1757 -169.007 -163.7733 16.044 0.4572 -178.5135 175.7353 -3.2354 -58.7318 120.4081 106.0067 -74.8534 171.1545 -9.6948 6.2918 -174.5575 178.4138 -0.6068 0.0359 -179.0831 178.4016 -0.7174 -39.415 79.1343 -163.5671 142.2177 -99.233 18.0657 0.8116 179.5328 179.2826 -1.9963 -179.3509 0.527 -0.2081 179.6698 0.024 179.4046 -178.6896 0.6911 1.0584 -179.5516 -178.8184 0.5717 -178.142 0.8746 0.8755 179.892 179.733 0.0681 -0.0863 -179.7511 -179.1701 1.3492 0.6475 -178.8332 -0.966 179.6476 179.6568 0.2705 -0.7618 -179.7861 178.1105 -0.9139 -0.3735 -179.9706 179.2957 -0.3014 -0.7443 179.8624 178.7521 -0.6412 -179.9699 0.2777 -0.3782 179.8694 -179.4716 0.2809 -0.0867 179.6657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2707.4009578079 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= 1.57D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 7.80D-07 NBFU= 706 Berny optimization. local minimum Step number 23 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00447 0.00602 0.00879 0.01263 0.01333 0.01541 0.01720 0.01772 0.01942 0.02051 0.02152 0.02159 0.02210 0.02234 0.02242 0.02245 0.02253 0.02253 0.02264 0.02267 0.02276 0.02279 0.02286 0.02288 0.02291 0.02292 0.02304 0.02428 0.02513 0.02537 0.02703 0.02794 0.04133 0.05628 0.06663 0.07134 0.10225 0.10279 0.10766 0.10788 0.11719 0.12003 0.14580 0.15124 0.15795 0.15875 0.15968 0.15991 0.15996 0.15999 0.15999 0.16000 0.16000 0.16010 0.16016 0.16027 0.16073 0.16100 0.16420 0.21463 0.21991 0.22013 0.22497 0.22855 0.23179 0.23859 0.24032 0.24182 0.24439 0.24773 0.24941 0.24953 0.25001 0.25004 0.25093 0.25358 0.26211 0.26753 0.28146 0.30550 0.31133 0.34328 0.34478 0.34582 0.34658 0.34797 0.34832 0.34931 0.35078 0.35261 0.35601 0.35718 0.35767 0.35804 0.35823 0.35843 0.35897 0.35953 0.36341 0.36373 0.36945 0.38722 0.41376 0.41674 0.42773 0.43124 0.43268 0.43437 0.43583 0.45356 0.46796 0.47312 0.47486 0.47699 0.47939 0.47999 0.48127 0.48246 0.49534 0.50475 0.51804 0.52190 0.55319 0.57436 0.60705 0.61870 0.90543 0.99058 -7.52302793e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 3.33915 2.73293 2.55474 2.64631 2.72855 2.53660 2.73706 2.30923 2.59014 2.67318 2.58022 2.70796 2.59052 2.49913 2.65132 2.85740 2.64030 2.63472 2.05883 2.06283 2.63302 2.04956 2.63046 2.04701 2.67514 2.64200 2.64138 2.63415 2.04831 2.04773 2.59666 2.03642 2.03525 2.62902 2.04383 2.62914 2.04537 2.62839 2.04569 2.62832 2.04529 2.06541 2.05999 2.06447 2.05780 2.06117 2.05489 2.05769 1.92313 2.02783 2.09575 1.94588 2.23999 2.01260 1.99991 2.18792 1.82069 2.15235 2.05748 2.07290 2.11413 2.05612 2.11291 2.00487 1.80678 1.90682 1.92594 1.91499 1.89988 2.11846 2.07442 2.09010 2.09731 2.07496 2.11091 2.15755 2.15772 1.96779 2.08959 2.09792 2.09568 2.09420 2.09030 2.09864 2.08591 2.09338 2.10387 1.87584 2.12633 2.28054 1.81451 2.23103 2.23704 2.09459 2.09483 2.09375 2.09463 2.10732 2.08114 2.17865 1.93429 2.16993 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0.00022 0.00350 0.00400 -0.00072 -0.00078 -0.00021 -0.00027 0.00012 0.00024 -0.00040 -0.00028 0.00023 0.00008 0.00050 0.00055 0.00012 0.00017 -0.00048 -0.00065 -0.00056 -0.00010 -0.00027 -0.00017 -0.00022 -0.00002 -0.00059 -0.00039 0.00006 0.00012 0.00001 0.00007 0.00008 0.00009 -0.00012 -0.00011 -0.00014 -0.00009 -0.00021 -0.00015 -0.00039 -0.00065 -0.00024 -0.00050 0.00005 -0.00007 0.00003 -0.00009 -0.00002 -0.00002 0.00000 0.00000 0.00010 0.00004 0.00010 0.00004 0.00030 0.00056 -0.00026 0.00001 -0.00004 -0.00001 0.00008 0.00011 -0.00003 0.00006 -0.00003 0.00006 -0.00003 0.00001 -0.00005 -0.00001 0.00006 0.00003 -0.00003 -0.00007 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00005 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 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-0.00008 -0.00005 -0.00004 0.00006 0.00008 0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00005 0.00003 0.00004 0.00002 0.00004 0.00001 0.00002 0.00001 0.00005 0.00003 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00010 0.00006 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00005 -0.00000 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00005 0.00004 -0.00008 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 3.33915 2.73289 2.55478 2.64631 2.72857 2.53659 2.73707 2.30924 2.59013 2.67319 2.58020 2.70794 2.59047 2.49915 2.65130 2.85741 2.64030 2.63472 2.05883 2.06282 2.63301 2.04956 2.63045 2.04700 2.67509 2.64199 2.64137 2.63414 2.04831 2.04773 2.59667 2.03641 2.03525 2.62902 2.04383 2.62914 2.04537 2.62838 2.04569 2.62831 2.04529 2.06540 2.05998 2.06446 2.05780 2.06117 2.05489 2.05772 1.92313 2.02783 2.09577 1.94587 2.23999 2.01263 1.99992 2.18795 1.82070 2.15239 2.05747 2.07287 2.11412 2.05612 2.11293 2.00489 1.80679 1.90685 1.92593 1.91496 1.89987 2.11847 2.07443 2.09009 2.09730 2.07497 2.11091 2.15756 2.15772 1.96778 2.08958 2.09791 2.09569 2.09420 2.09030 2.09864 2.08591 2.09338 2.10387 1.87584 2.12631 2.28056 1.81452 2.23102 2.23703 2.09458 2.09483 2.09376 2.09462 2.10732 2.08115 2.17866 1.93430 2.16992 2.08211 2.09529 2.10573 2.08214 2.09512 2.10581 2.08386 2.08223 2.11709 1.92821 1.83167 1.92524 1.92057 1.93004 1.92596 1.92637 1.92096 1.83168 1.92934 1.92566 1.92773 -1.13870 3.04353 1.02150 -0.02229 3.10075 -1.63434 1.90877 1.04637 3.11589 -1.09292 -0.03940 3.07636 1.01595 -1.11832 3.09056 -3.08324 0.00325 0.39051 -2.75219 -2.68570 0.45479 0.00421 -3.10756 3.08500 -0.02677 -0.99384 2.14038 1.69687 -1.45210 2.92290 -0.24436 0.22935 -2.93792 3.11530 -0.00954 0.01844 -3.11554 3.12736 -0.00662 -0.76883 1.26514 -2.92473 2.40570 -1.84351 0.24981 0.00741 3.12771 3.11786 -0.04502 -3.13804 0.00755 -0.00382 -3.14141 0.00222 3.13445 -3.11789 0.01434 0.01357 -3.13642 -3.13210 0.00109 -3.11272 -0.00650 0.01213 3.11835 3.13866 0.00324 -0.00183 -3.13725 -3.12586 0.03057 0.01463 -3.11213 -0.01279 3.13726 3.13821 0.00507 -0.00932 -3.11537 3.09888 -0.00718 -0.00950 -3.13984 3.12592 -0.00442 -0.01584 -3.14069 3.11114 -0.01371 -3.13707 0.00827 -0.00680 3.13854 -3.13342 0.00443 -0.00867 3.12918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001287 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.377113e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 1.767 1.4462 1.3519 1.4004 1.4439 1.3423 1.4484 1.222 1.3706 1.4146 1.3654 1.433 1.3708 1.3225 1.403 1.5121 1.3972 1.3942 1.0895 1.0916 1.3933 1.0846 1.392 1.0832 1.4156 1.3981 1.3978 1.3939 1.0839 1.0836 1.3741 1.0776 1.077 1.3912 1.0815 1.3913 1.0824 1.3909 1.0825 1.3908 1.0823 1.093 1.0901 1.0925 1.0889 1.0907 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 117.8972 110.1874 116.1858 120.0775 111.4907 128.342 115.3137 114.5863 125.3586 104.3177 123.3205 117.8851 118.7686 121.1309 117.807 121.0608 114.8708 103.5207 109.2526 110.3485 109.721 108.8553 121.3791 118.8557 119.754 120.1668 118.8866 120.9462 123.6183 123.6283 112.7459 119.7247 120.2018 120.0736 119.989 119.7654 120.2434 119.5136 119.9417 120.5429 107.4776 121.8299 130.6653 103.9638 127.8285 128.1729 120.011 120.0252 119.9629 120.0135 120.7408 119.2403 124.8277 110.8269 124.3277 119.2969 120.0501 120.6498 119.298 120.0409 120.6541 119.3969 119.3036 121.2992 110.4786 104.9459 110.3083 110.0403 110.5833 110.3496 110.3733 110.0622 104.9474 110.5429 110.3322 110.4509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -65.2437 174.3805 58.5273 -1.2583 177.6748 -93.6448 109.3703 59.9483 178.5224 -62.6243 -2.2569 176.2609 58.204 -64.0808 177.0705 -176.6484 0.1854 22.3525 -157.709 -153.8905 26.0479 0.24 -178.0529 176.7463 -1.5465 -56.9461 122.6318 97.2091 -83.213 167.4695 -14.0038 13.151 -168.3223 178.4927 -0.5441 1.0615 -178.5025 179.1872 -0.3768 -44.0541 72.4827 -167.576 137.8358 -105.6273 14.3139 0.4243 179.2055 178.6376 -2.5812 -179.7991 0.4318 -0.221 -179.9901 0.1258 179.5904 -178.6447 0.82 0.778 -179.7028 -179.4578 0.0615 -178.3455 -0.3669 0.6912 178.6697 179.8335 0.1872 -0.1051 -179.7514 -179.1001 1.7488 0.8382 -178.3129 -0.7311 179.7525 179.8068 0.2904 -0.5309 -178.4999 177.5569 -0.4121 -0.5438 -179.8991 179.1027 -0.2526 -0.9072 -179.9493 178.2566 -0.7854 -179.741 0.4735 -0.3896 179.8248 -179.5321 0.2537 -0.4961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0540914879 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:-6.3775,-.1466,-.981;2.0933,-.6191,2.0009;4.2045,.4974,.2863;1.5483,-.5542,-1.6536;3.5737,-1.4903,-1.3289;-.9155,-1.5841,.7476;3.0377,.5231,-.4265;-.1336,-.6462,1.3136;1.6137,1.6727,1.1995;2.1229,1.5518,-.0952;1.9722,.7543,2.3398;.7451,2.7273,1.4629;1.7567,2.4522,-1.0888;1.0233,-1.2316,1.4863;-2.2163,-1.2511,.342;.3756,3.6267,.4751;.8754,3.4839,-.811;-.2495,-2.7496,.5702;1.0187,-2.5725,1.0484;-2.6094,.0837,.3092;-3.1184,-2.2424,-.0324;2.7759,-.5938,-1.1543;-3.8896,.4227,-.095;-4.3946,-1.9024,-.4476;-4.7765,-.571,-.4747;5.1979,1.3086,-.3351;1.1573,-1.6288,-2.5086;2.9434,1.0257,2.7542;1.2351,.8783,3.1379;.3348,2.8314,2.4601;2.1692,2.3405,-2.0832;-.3093,4.4308,.7092;.5902,4.1758,-1.5918;-.6992,-3.6133,.1099;1.8246,-3.2866,1.0674;-1.9204,.8665,.5928;-2.8507,-3.2894,-.0004;-4.1823,1.4635,-.1164;-5.0846,-2.6827,-.7378;4.8997,2.3589,-.3647;6.0881,1.2117,.283;5.4219,.9638,-1.3461;1.2643,-2.5964,-2.0211;1.7289,-1.6211,-3.4367;.1084,-1.4576,-2.7329; 0.000000 8.992724 0.000000 10.677064 2.940053 0.000000 7.964754 3.695446 3.453122 0.000000 10.047535 3.746771 2.637732 2.254729 0.000000 5.906595 3.399217 5.546158 3.591192 4.947073 0.000000 9.455244 2.844044 1.367523 2.210093 2.270573 4.631000 0.000000 6.670872 2.330724 4.602452 3.411938 4.630286 1.345860 3.801582 0.000000 8.480756 2.474796 2.987985 3.619901 4.498842 4.148195 2.448141 2.905705 0.000000 8.713519 3.017815 2.364412 2.682103 3.589028 4.446964 1.415900 3.450692 1.396541 0.000000 9.030833 1.419763 3.044102 4.223598 4.589406 4.042469 2.973389 2.729228 1.507383 2.566705 0.000000 8.060024 3.647674 4.280682 4.596264 5.795094 4.675202 3.699175 3.489254 1.391347 2.389068 2.483434 0.000000 8.539967 4.369511 3.421094 3.066114 4.347726 5.177340 2.408559 4.352558 2.421704 1.390014 3.832068 2.758604 0.000000 7.876300 1.335999 3.814456 3.254776 3.807535 2.104452 3.285676 1.308040 2.977560 3.384904 2.360629 3.968754 4.554113 0.000000 4.503945 4.660924 6.654889 4.317458 6.031038 1.402701 5.598466 2.376472 4.894169 5.184190 5.055322 5.084744 5.616657 3.435818 0.000000 7.871656 4.827547 4.948586 4.835946 6.298078 5.375268 4.187082 4.384026 2.423960 2.771899 3.778457 1.386033 2.394263 5.004512 5.525307 0.000000 8.112610 5.120968 4.604974 4.179577 5.682554 5.596501 3.686385 4.752802 2.804914 2.408632 4.310560 2.399941 1.384964 5.247412 5.771342 1.387154 0.000000 6.836209 3.474861 5.519249 3.605165 4.450793 1.354030 4.744427 2.233936 4.839867 4.957091 4.510490 5.637627 5.816900 2.182561 2.483108 6.407575 6.483012 0.000000 8.044021 2.424383 4.489399 3.413903 3.653921 2.192779 3.979228 2.260233 4.289326 4.420004 3.693782 5.322990 5.509994 1.410554 3.565121 6.258732 6.336969 1.366877 0.000000 3.989517 5.046881 6.826519 4.641826 6.587273 2.417250 5.711749 2.769642 4.599111 4.971248 5.056038 4.424082 5.160186 4.038802 1.391896 4.635812 4.996021 3.696602 4.556812 0.000000 3.989206 5.825032 7.825166 5.220802 6.857921 2.427874 6.760228 3.642587 6.264026 6.470747 6.365614 6.469988 6.849988 4.525656 1.391585 6.849236 7.024753 2.975040 4.288632 2.405524 0.000000 9.165989 3.228307 2.303616 1.325835 1.212731 4.269026 1.358535 3.815581 3.468198 2.480210 3.830415 4.690760 3.212659 3.232910 5.252957 5.121389 4.511863 4.095729 3.443163 5.621658 6.222545 0.000000 2.701661 6.424371 8.103395 5.740578 7.802724 3.685409 6.935896 4.151333 5.789965 6.117526 6.355926 5.405426 6.081698 5.419697 2.406724 5.364932 5.708645 4.873995 5.862503 1.384591 2.775119 6.825263 0.000000 2.701706 7.052298 8.957830 6.212138 8.027490 3.692444 7.818094 4.778701 7.182895 7.384662 7.440662 7.176460 7.563928 5.791671 2.406779 7.360565 7.544386 4.351478 5.656012 2.775709 1.384441 7.323169 2.405342 0.000000 1.731918 7.302415 9.076345 6.433841 8.444028 4.174681 7.890604 4.975954 6.976527 7.228568 7.431183 6.717296 7.225009 6.157889 2.772030 6.713260 6.964211 5.131458 6.317426 2.395757 2.395516 7.583042 1.385053 1.385378 0.000000 11.684375 4.337227 1.425100 4.304373 3.385177 6.849326 2.300408 5.913059 3.915940 3.093944 4.227040 5.007250 3.703750 5.215155 7.872809 5.411498 4.862314 6.852945 5.868798 7.929042 9.047765 3.186829 9.133695 10.116300 10.150961 0.000000 7.829624 4.714955 4.649435 1.427808 2.692561 3.860168 3.535758 4.152180 4.985793 4.107608 5.463482 5.909109 4.362298 4.016828 4.432747 6.093694 5.394477 3.565690 3.682661 5.006067 4.978912 2.350604 5.958559 5.928393 6.361283 5.447806 0.000000 10.109664 1.998885 2.821437 4.885797 4.837318 5.072327 3.221546 3.786640 2.145674 3.011539 1.090290 3.065213 4.267574 3.223333 6.133968 4.307334 4.798957 5.405324 4.422790 6.139947 7.429062 4.234070 7.427715 8.524789 8.518961 3.834957 6.159014 0.000000 8.715912 2.066791 4.134566 5.010837 5.570646 4.049941 4.010023 2.743288 2.128746 3.419749 1.093447 2.542545 4.540290 2.687826 4.925849 3.922071 4.744669 4.686047 4.039891 4.838673 6.224337 4.792113 6.076271 7.230625 7.161757 5.286859 6.178528 1.757060 0.000000 8.109590 3.899921 5.014782 5.464219 6.597323 4.898262 4.578898 3.691585 2.137082 3.371114 2.647626 1.083389 3.841924 4.234458 5.259493 2.138785 3.379059 5.921262 5.626963 4.565609 6.624284 5.545731 5.493275 7.296032 6.805570 5.812222 6.727390 3.186209 2.254880 0.000000 8.969197 5.044321 3.626860 2.991602 4.149358 5.738582 2.608112 5.075562 3.395734 2.139257 4.702975 3.840822 1.082318 5.178322 6.165553 3.378720 2.144632 6.228991 5.938733 5.801042 7.291628 3.137073 6.658783 7.985072 7.701155 3.646089 4.118309 5.072381 5.501858 4.924172 0.000000 7.786680 5.739525 6.002064 5.820943 7.368219 6.045449 5.268955 5.115798 3.397806 3.853720 4.623900 2.140469 3.378716 5.868748 6.004620 1.081878 2.147345 7.181965 7.136090 4.934309 7.278194 6.183618 5.434120 7.624795 6.809976 6.416212 7.015893 5.133890 4.572037 2.457334 4.278916 0.000000 8.222242 6.177246 5.488294 4.826487 6.409013 6.396601 4.548708 5.675982 3.886502 3.387432 5.392082 3.384281 2.141163 6.237225 6.408407 2.149372 1.081612 7.303489 7.259056 5.531450 7.574894 5.264770 6.032794 7.943715 7.251377 5.570587 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2.142684 3.381702 2.675299 1.084581 3.860635 4.195187 5.182684 2.148867 3.394884 5.861290 5.584770 4.544700 6.516265 5.498386 5.477392 7.202912 6.744329 5.905563 6.641043 3.289683 2.290671 0.000000 9.701280 5.056402 3.669847 3.103873 4.276799 6.116581 2.605623 5.361490 3.405997 2.139261 4.703653 3.859158 1.083229 5.337802 6.674792 3.396374 2.159107 6.541038 6.115656 6.243094 7.936812 3.232540 7.194237 8.700678 8.361194 3.729898 4.298006 5.020466 5.527525 4.943647 0.000000 8.010048 5.754106 6.038522 5.813149 7.385742 6.092889 5.295528 5.146435 3.409236 3.863237 4.652701 2.148441 3.392136 5.884758 6.097210 1.083919 2.154051 7.210229 7.141944 5.044362 7.400590 6.193087 5.591409 7.786066 6.981814 6.534807 7.028412 5.207482 4.622007 2.469736 4.299143 0.000000 8.848961 6.196033 5.538219 4.897855 6.507468 6.648660 4.568917 5.866152 3.901222 3.396103 5.412262 3.399253 2.148844 6.337492 6.780238 2.156958 1.083614 7.497146 7.360265 5.876718 8.059343 5.335363 6.482286 8.508815 7.797777 5.687134 6.038970 5.875324 5.848201 4.294203 2.489882 2.490555 0.000000 6.764568 4.540781 6.715126 4.457960 5.266784 2.139531 5.943269 3.276011 5.984770 6.138094 5.639189 6.669360 6.923788 3.262767 2.818088 7.399827 7.512877 1.077624 2.231422 4.134833 2.830429 5.080108 5.125848 4.141470 5.112825 8.047413 3.968745 6.500604 5.745815 6.867510 7.300933 8.094381 8.279874 0.000000 9.076205 2.838205 4.698551 3.780950 3.410181 3.258705 4.403220 3.313711 4.997997 5.063943 4.265216 6.116299 6.199568 2.243671 4.610087 7.087594 7.123268 2.208471 1.077006 5.635064 5.209841 3.610491 6.933274 6.590510 7.326835 6.035544 3.750172 4.767190 4.689827 6.412927 6.539880 7.995805 8.051905 2.742107 0.000000 4.879627 4.604906 6.379373 4.511336 6.418538 2.656768 5.330304 2.524613 3.862592 4.401478 4.427082 3.495277 4.601358 3.780364 2.153516 3.740839 4.295403 3.962257 4.549732 1.081548 3.401962 5.393384 2.146677 3.875845 3.382995 7.491283 5.106061 5.494950 4.218746 3.576521 5.373707 4.004205 4.901950 4.607130 5.601667 0.000000 4.871253 5.957841 8.409907 6.058705 7.313879 2.678807 7.538701 3.993059 6.942561 7.349394 6.713874 7.208378 7.957742 4.619980 2.161451 7.826626 8.178389 2.760414 4.091495 3.407393 1.082363 6.890625 3.876452 2.139703 3.378814 9.759498 5.694487 7.705635 6.494074 7.176756 8.476108 8.255854 8.846665 2.285706 4.833963 4.302563 0.000000 2.875162 7.058329 8.781152 6.611056 8.691889 4.578377 7.659782 4.863087 6.177403 6.652010 6.826355 5.495403 6.520292 6.153098 3.397493 5.330889 5.876156 5.815036 6.719204 2.148416 3.876893 7.666636 1.082533 3.405451 2.154434 9.805543 6.943457 7.874553 6.481217 5.422319 7.185418 5.136221 6.112121 6.128208 7.771606 2.473477 4.958957 0.000000 2.872994 8.000280 10.335853 7.725262 9.349470 4.583381 9.314483 5.758975 8.444518 8.867395 8.486303 8.359348 9.184069 6.694166 3.397000 8.692273 9.094581 5.060299 6.406169 3.876641 2.148200 8.762650 3.405266 1.082323 2.154274 11.614011 7.356948 9.546041 8.149789 8.255376 9.704528 8.856321 9.554642 4.626217 7.224457 4.958159 2.461862 4.299514 0.000000 12.128719 4.807207 2.093709 4.671523 4.226942 7.442071 2.600366 6.362120 3.793390 2.955327 4.351086 4.679476 3.281056 5.794406 8.416206 4.897434 4.296330 7.609903 6.645664 8.255936 9.724520 3.749215 9.440024 10.746593 10.606585 1.092966 5.945908 3.908618 5.332044 5.524969 3.238173 5.843917 4.923321 8.517171 6.730803 7.346504 10.058409 9.552202 11.750093 0.000000 13.075678 4.758061 2.021138 5.327349 4.121441 7.843814 3.237428 6.781320 4.617026 4.040727 4.592633 5.723129 4.775760 5.916816 9.009532 6.268917 5.863688 7.770627 6.594148 9.090175 10.243513 4.106835 10.379263 11.402122 11.449955 1.090098 6.443084 3.876577 5.577633 6.398582 4.785526 7.242717 6.604514 8.658140 6.431201 8.271900 10.408234 10.633048 12.353277 1.788702 0.000000 12.537508 4.982182 2.091230 4.289016 3.150038 7.515547 2.618751 6.647530 4.715896 3.676604 5.046704 5.855630 4.120253 5.846591 8.606498 6.150318 5.402994 7.373048 6.336094 8.684221 9.793591 3.155494 9.923891 10.904698 10.950797 1.092470 5.261551 4.678185 6.126383 6.731639 3.771962 7.178348 6.005206 8.147482 6.173156 7.916981 9.973576 10.184309 11.833283 1.796562 1.791667 0.000000 8.590871 4.246255 4.858696 2.093270 2.653249 3.781663 3.937187 4.087729 5.223170 4.628673 5.317266 6.242671 5.216255 3.569877 4.697341 6.694161 6.235434 3.051933 2.871217 5.414282 5.325174 2.655710 6.540636 6.459373 6.982861 5.868036 1.088939 5.945307 5.989321 6.903057 5.161387 7.622156 6.892791 3.230198 2.867720 5.348718 5.217897 7.251246 7.127156 6.401015 6.633300 5.623375 0.000000 9.357161 5.308985 4.963816 2.090784 2.753179 5.184002 3.920056 5.312586 5.652390 4.662376 6.115894 6.617116 4.845400 4.898188 5.911664 6.752850 5.948310 4.719635 4.516563 6.314759 6.622001 2.693224 7.322701 7.580030 7.884933 5.586845 1.090726 6.639831 6.934625 7.471113 4.428446 7.688459 6.392614 4.909665 4.507748 6.094201 6.679216 7.849933 8.279685 6.006443 6.483902 5.087325 1.791381 0.000000 7.568174 5.026268 5.499588 2.023053 3.745687 3.881414 4.255787 4.257113 5.206895 4.509317 5.742863 5.918556 4.645114 4.255202 4.328531 6.026717 5.433872 3.689411 3.952484 4.679439 5.006458 3.235799 5.596511 5.862996 6.113194 6.372266 1.087401 6.513683 6.345024 6.659442 4.520735 6.836850 5.884573 3.839818 4.330167 4.600199 5.206648 6.160574 6.593531 6.631809 7.306887 6.133297 1.786364 1.789120 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:6.6442,1.0358,.6399;-1.8909,-.9299,-1.8142;-4.3675,-.1871,-.3648;-1.6423,-.8367,1.7268;-3.4151,-2.149,1.1759;1.3525,-1.3167,-.7374;-3.2923,.0406,.5032;.3627,-.5227,-1.2557;-1.9298,1.4321,-1.0161;-2.5286,1.2231,.2354;-2.0557,.4623,-2.1694;-1.2149,2.6169,-1.2088;-2.4073,2.1642,1.257;-.68,-1.3289,-1.3645;2.613,-.7603,-.4173;-1.0885,3.5615,-.1924;-1.68,3.3327,1.0489;.9152,-2.5946,-.5373;-.3978,-2.6492,-.9389;2.7239,.6125,-.1769;3.7436,-1.5785,-.34;-2.8221,-1.0813,1.1352;3.9601,1.1655,.1418;4.978,-1.0302,-.0065;5.0742,.3373,.2286;-5.5802,.3686,.1878;-1.0785,-1.9227,2.5018;-3.0605,.5009,-2.5889;-1.3376,.7222,-2.9493;-.7347,2.7887,-2.166;-2.8838,1.9669,2.2095;-.5222,4.4688,-.3684;-1.5841,4.0594,1.847;1.5497,-3.3515,-.1062;-1.0698,-3.4901,-.9051;1.8479,1.2442,-.2329;3.6752,-2.638,-.5506;4.0464,2.2281,.3297;5.8539,-1.6632,.0526;-5.4737,1.4461,.3368;-6.3473,.169,-.5605;-5.8297,-.1265,1.1291;-.941,-2.8033,1.8762;-1.7253,-2.1526,3.3495;-.1169,-1.5509,2.8475; 0.3288763 0.1023427 0.0915887 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= 721 721 721 721 721 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= 1.88D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.69D-07 NBFU= 706 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= 723 722 723 723 723 MxSgAt= 45 MxSgA2= 45. 1 5.03600768e-01 9.97454373e-01 5.41857853e-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 -0.014028881 0.003670118 -0.004581832 0.011855363 -0.004796548 0.002916496 0.010806231 -0.004484572 0.014240832 -0.011370068 0.004863748 -0.001408312 0.011010997 -0.014172320 -0.003271121 -0.010043158 -0.003427918 -0.004529957 -0.007567195 0.000343928 -0.006356959 -0.002098091 0.017126597 0.006582878 0.000780671 0.000507650 0.002349400 -0.003271822 0.004088999 0.000744179 0.000217919 0.010760844 0.006496084 -0.002002429 0.001304885 0.004354770 0.001806882 0.000627954 -0.005192336 0.004691958 -0.008432223 0.000482009 -0.002748007 0.000255349 -0.000940003 -0.003068676 0.003378131 0.001414283 -0.001250934 0.002894072 -0.003690692 -0.000158458 -0.012498072 -0.004161341 0.006066891 -0.004645270 0.000538504 0.002418818 0.005314983 0.000882849 0.000276663 -0.005863741 -0.000243625 -0.000355678 0.006002501 0.001750254 -0.000590268 0.005471559 0.000305908 -0.002745852 -0.004707656 -0.001135798 0.007264332 -0.001776346 0.002345464 0.010325827 0.007275968 -0.004235204 -0.004818999 -0.008523075 -0.007250388 0.001407011 -0.000852225 -0.001245104 -0.000798076 -0.001423734 -0.000360015 -0.000435892 -0.000221076 0.000910866 0.000649066 -0.001282692 -0.000461386 -0.000958580 0.001156964 0.000289735 -0.000260544 0.000935950 -0.001100006 -0.000684888 0.000378826 -0.000065684 0.000534720 0.000567295 -0.000235472 0.000981328 -0.000511926 0.000092976 0.001162103 -0.000298542 0.000324995 -0.000924228 0.000778955 -0.000232930 -0.001174109 -0.000216209 -0.000322565 -0.002445526 0.000679820 0.000621208 0.000697205 -0.000981537 0.001775862 -0.001361307 -0.002065372 -0.001084021 0.001424102 0.000352548 0.002454241 0.002158911 0.001244746 -0.000193979 -0.001375331 0.001198663 0.000424935 0.017126597 0.004750742 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1660.54306700170 -1660.54314006055 -0.000073058854 -1660.54313970449 0.000000356065 -1660.54314112966 -0.000001425171 -1660.54314115418 -0.000000024520 -1660.54314116325 -0.000000009075 -1660.54314116381 -0.000000000552 -1660.54314116376 0.000000000044 -1660.54314116397 -0.000000000210 -1660.54314116390 0.000000000071 -1660.54314116 10 1.654574299596e+03 -9.213745430382e+03 3.239610324544e+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) PT286876.100S 2022-05-12T00:01:27.000 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 0.333329 -0.042733 0.105882 -0.068229 -0.363824 0.074401 -0.119592 0.084409 0.282940 -0.965679 -0.586276 0.047971 0.418551 -0.043193 -0.275067 -0.368970 -0.164343 0.172140 -0.664422 -0.363957 -0.101755 0.248928 -0.511418 -0.580288 0.683797 -0.242147 -0.278836 0.214510 0.183113 0.155361 0.171796 0.166496 0.167116 0.187187 0.173409 0.207587 0.168534 0.181619 0.184975 0.183769 0.194133 0.186994 0.181718 0.187716 0.192347 -0.00000 -101.55946 -19.18341 -19.17718 -19.16719 -19.11762 -14.40316 -14.40292 -14.33351 -10.33926 -10.25894 -10.24147 -10.23530 -10.23360 -10.22701 -10.21929 -10.21525 -10.21369 -10.19794 -10.19283 -10.19235 -10.19087 -10.18867 -10.18455 -10.18208 -10.18157 -10.18099 -10.17107 -9.47401 -7.23844 -7.22894 -7.22861 -1.13823 -1.09806 -1.09106 -1.05297 -1.03058 -0.91338 -0.90357 -0.87119 -0.86040 -0.82522 -0.80073 -0.78441 -0.76799 -0.76187 -0.73613 -0.73126 -0.70346 -0.68079 -0.64649 -0.64450 -0.62879 -0.61361 -0.60062 -0.58608 -0.57091 -0.55832 -0.55464 -0.53638 -0.52173 -0.51073 -0.49870 -0.49291 -0.48842 -0.48389 -0.47865 -0.47088 -0.46353 -0.45782 -0.45693 -0.45177 -0.44791 -0.43971 -0.43878 -0.43345 -0.43224 -0.41478 -0.40860 -0.40606 -0.39336 -0.39046 -0.38613 -0.37817 -0.37309 -0.36938 -0.36453 -0.35681 -0.35234 -0.33733 -0.32382 -0.32073 -0.31430 -0.31170 -0.30525 -0.28526 -0.27583 -0.27516 -0.26538 -0.26015 -0.25198 -0.22237 -0.04152 -0.03679 -0.03092 -0.02390 0.00184 0.00701 0.01178 0.01310 0.01560 0.02009 0.02204 0.02682 0.03164 0.03448 0.03720 0.03868 0.04074 0.04824 0.05081 0.05443 0.05570 0.05847 0.06009 0.06379 0.06791 0.06973 0.07408 0.07549 0.07831 0.07999 0.09059 0.09503 0.09633 0.09822 0.10027 0.10240 0.10685 0.10725 0.11157 0.11296 0.11834 0.12026 0.12284 0.12458 0.12798 0.13294 0.13381 0.13798 0.13960 0.14282 0.14581 0.14758 0.15023 0.15159 0.15657 0.15732 0.16100 0.16272 0.16791 0.16908 0.17153 0.17224 0.17624 0.17778 0.18092 0.18335 0.18611 0.19037 0.19110 0.19320 0.19418 0.19730 0.19929 0.20326 0.20534 0.20563 0.20958 0.21227 0.21631 0.21696 0.21945 0.22365 0.22393 0.22658 0.22741 0.23015 0.23083 0.23262 0.23767 0.23949 0.24050 0.24498 0.24821 0.24929 0.25410 0.25689 0.25896 0.26271 0.26602 0.26901 0.27223 0.27312 0.27688 0.27928 0.28148 0.28334 0.28895 0.29181 0.29391 0.29824 0.29988 0.30105 0.30577 0.31154 0.31284 0.31540 0.31985 0.32121 0.32233 0.32663 0.33149 0.33351 0.33748 0.33855 0.34355 0.34747 0.35056 0.35283 0.35659 0.36059 0.36466 0.37106 0.37174 0.37575 0.38032 0.38339 0.38723 0.38868 0.39750 0.39864 0.40384 0.41031 0.41675 0.42514 0.42824 0.43503 0.44142 0.45178 0.45622 0.45779 0.45995 0.46083 0.46581 0.47437 0.48786 0.49227 0.49403 0.50304 0.50893 0.51135 0.51597 0.52187 0.53221 0.53350 0.53814 0.54406 0.54687 0.55092 0.55956 0.56046 0.56538 0.57111 0.57729 0.58262 0.58737 0.59069 0.59462 0.59767 0.60483 0.61413 0.61935 0.62179 0.63023 0.63396 0.63625 0.64351 0.65006 0.65479 0.65636 0.66376 0.66673 0.67544 0.68384 0.68847 0.69108 0.69287 0.69711 0.70122 0.70892 0.71000 0.71467 0.72042 0.72410 0.72628 0.72889 0.73264 0.73694 0.74299 0.74949 0.75163 0.75299 0.75832 0.77099 0.77923 0.78094 0.78156 0.78600 0.79281 0.79589 0.80212 0.81545 0.82301 0.82385 0.83403 0.83914 0.84261 0.84557 0.85389 0.85561 0.85880 0.86150 0.86487 0.87171 0.87964 0.88511 0.89559 0.89770 0.90417 0.91188 0.91645 0.91887 0.92511 0.93087 0.94059 0.94206 0.94998 0.95122 0.95886 0.96630 0.97071 0.98546 0.99224 1.00089 1.01075 1.01542 1.02004 1.02451 1.03360 1.04500 1.05446 1.06205 1.06518 1.07207 1.07859 1.07993 1.08817 1.09199 1.09877 1.10256 1.10973 1.11249 1.11957 1.13128 1.13594 1.14396 1.14881 1.15804 1.15921 1.17807 1.18734 1.19482 1.19799 1.21157 1.21617 1.22764 1.23848 1.24445 1.25771 1.26332 1.28619 1.29044 1.29353 1.30522 1.31441 1.31886 1.33189 1.34499 1.35981 1.36880 1.38384 1.38727 1.39928 1.42146 1.43056 1.44341 1.44399 1.45580 1.45683 1.46917 1.47400 1.48782 1.49443 1.50944 1.51860 1.52102 1.52509 1.53196 1.53945 1.55189 1.55546 1.56971 1.57445 1.57572 1.57610 1.58329 1.58837 1.59250 1.59909 1.60291 1.60821 1.61527 1.61856 1.62989 1.64116 1.64638 1.65530 1.66169 1.66761 1.68448 1.69476 1.69630 1.70513 1.70813 1.72267 1.72783 1.74030 1.74626 1.75325 1.76199 1.76431 1.77077 1.77643 1.78083 1.78282 1.79542 1.80242 1.80946 1.81936 1.82277 1.83414 1.84604 1.84996 1.86267 1.86421 1.88135 1.89523 1.90225 1.90802 1.91584 1.91822 1.92099 1.92201 1.93327 1.93991 1.94766 1.95042 1.95379 1.96185 1.97038 1.97815 1.98399 1.99567 2.00331 2.00951 2.01682 2.02523 2.02863 2.04948 2.05681 2.06146 2.06782 2.07729 2.08302 2.09233 2.10828 2.11123 2.12072 2.13624 2.14223 2.16005 2.16520 2.18009 2.19586 2.20533 2.21318 2.23303 2.24527 2.25334 2.26462 2.27604 2.28511 2.28877 2.30460 2.32338 2.36271 2.38427 2.39482 2.39759 2.41205 2.41985 2.43139 2.43831 2.44954 2.46060 2.47634 2.47790 2.49224 2.51215 2.52062 2.52632 2.52906 2.53653 2.54687 2.55622 2.56195 2.57318 2.58742 2.59789 2.60211 2.61647 2.63240 2.63959 2.65122 2.65736 2.66648 2.67445 2.67871 2.68314 2.70019 2.70557 2.71452 2.72247 2.72502 2.73612 2.75437 2.75540 2.76179 2.76556 2.77474 2.78430 2.78884 2.79706 2.79877 2.80169 2.81337 2.82284 2.82907 2.83698 2.84174 2.84480 2.85311 2.86653 2.87968 2.88561 2.89205 2.90308 2.90687 2.91686 2.91784 2.92512 2.93493 2.94051 2.95016 2.95341 2.98480 2.99150 3.02232 3.03248 3.04405 3.05098 3.06608 3.07681 3.07880 3.09543 3.11964 3.12589 3.13587 3.16041 3.17408 3.18899 3.19346 3.20524 3.21810 3.21901 3.23200 3.24860 3.29161 3.32866 3.33872 3.35242 3.36101 3.38158 3.38627 3.40019 3.41834 3.44336 3.44521 3.48117 3.51174 3.53143 3.54230 3.56630 3.57012 3.59973 3.61914 3.61984 3.72527 3.74024 3.76774 3.80221 3.80850 3.81055 3.82269 3.85694 3.89007 3.89038 3.91917 3.95284 3.97703 3.99509 4.03979 4.04503 4.05282 4.06827 4.08698 4.12250 4.12554 4.14036 4.15456 4.16930 4.19011 4.19250 4.23031 4.30738 4.35835 4.56148 4.66536 4.84039 4.85194 4.92461 5.11542 5.13355 5.13635 5.16538 5.19217 5.23488 5.37825 5.41419 5.46312 5.48205 5.62948 5.81112 5.85370 5.88799 9.77174 23.56557 23.64447 23.80588 23.86855 23.87939 23.91516 23.92734 23.95123 23.96128 23.96215 23.97990 23.99224 24.03488 24.07915 24.09310 24.09465 24.17192 24.18828 24.19443 25.82616 26.11729 26.57138 35.55100 35.56125 35.64017 49.92595 49.93917 49.98646 50.04000 215.76239 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 0.336656 -0.054415 0.046771 -0.041486 -0.365790 0.235241 -0.071766 -0.018052 0.237192 -1.051809 -0.489592 0.109191 0.400932 -0.259942 -0.233068 -0.369246 -0.177209 0.067238 -0.469942 -0.331764 -0.134545 0.246009 -0.382338 -0.640194 0.590151 -0.238027 -0.271056 0.216485 0.187557 0.158643 0.174609 0.168743 0.170248 0.188153 0.175999 0.208926 0.172351 0.185190 0.189145 0.185164 0.193903 0.186380 0.188393 0.187692 0.193277 -0.00000 4.31655148e-01 1.00579606e+00 6.57031014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0972 2.5565 1.6700 3.2447 -174.1735 -146.8156 -157.7498 -31.3443 -2.0678 -2.5233 -14.5938 12.7640 1.8298 -31.3443 -2.0678 -2.5233 -193.7611 0.9572 24.5331 59.3459 14.9711 -8.5863 -40.6109 9.7171 10.4022 -10.9353 -11273.5946 -2737.1250 -1318.9827 -571.9834 -57.6135 -64.0514 35.2435 -6.7659 -72.6193 -2418.0594 -2135.3829 -708.8400 60.4786 3.2687 -16.8330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1660.5431412 3.921E-9 4.927E-6 -18.7566838,17.2096161,1.5470676,17.9659829,-0.9464602,2.2136085 C01 [X(C19H18Cl1N3O4)] -0.6158978 0.9360152 -0.6117083 -0.000001862 0.000000792 0.000004604 0.000008398 0.000012845 0.000008610 -0.000000410 -0.000005224 0.000002953 0.000008468 0.000004332 0.000008284 -0.000002878 0.000004155 -0.000002465 0.000000849 -0.000004415 -0.000004087 -0.000009852 -0.000004321 -0.000009834 0.000000114 -0.000014635 0.000001456 0.000012540 -0.000002223 -0.000008515 -0.000002563 0.000000858 0.000004589 0.000000564 -0.000013118 -0.000002642 0.000001492 0.000001749 -0.000000441 -0.000002978 -0.000000885 -0.000001993 -0.000006167 -0.000016902 -0.000013953 -0.000005776 -0.000001735 0.000002508 0.000001430 -0.000002407 0.000002772 0.000000297 -0.000001940 0.000003567 -0.000002777 0.000008624 0.000001268 0.000000379 0.000013185 0.000010076 -0.000000588 -0.000002047 0.000000767 0.000003011 0.000003788 0.000001682 -0.000003471 0.000012423 -0.000002439 -0.000004055 -0.000000134 0.000002381 -0.000003687 0.000003155 0.000000779 0.000011224 -0.000003441 0.000006356 0.000004938 0.000004107 -0.000005691 -0.000003546 -0.000005113 -0.000010358 0.000000661 -0.000000420 -0.000000705 0.000003195 0.000001027 -0.000000543 0.000000974 -0.000000949 0.000001096 -0.000001759 0.000001668 0.000000783 0.000001155 -0.000000576 0.000003005 -0.000001404 0.000000517 0.000002876 -0.000001036 0.000002290 -0.000002227 0.000000551 -0.000000008 -0.000003350 0.000000367 -0.000000998 0.000002220 0.000000480 -0.000000797 0.000001408 -0.000000843 -0.000001062 0.000004412 -0.000000027 0.000001297 0.000002827 0.000000304 -0.000001835 -0.000001297 0.000001401 0.000000352 -0.000004867 -0.000001690 0.000001216 -0.000001275 -0.000000936 0.000002953 -0.000003333 -0.000003839 0.000002265 -0.000000491 -0.000000651 0.000001586 -0.000000774 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:-6.718,-.2451,-.6115;2.0447,-.6819,1.7883;4.3313,.5799,.3863;1.7682,-.4729,-1.7457;3.7585,-1.4525,-1.248;-1.0725,-1.6215,.6798;3.2289,.6413,-.4751;-.2476,-.6804,1.2388;1.6353,1.6797,1.1007;2.2574,1.6454,-.1564;1.9462,.6985,2.2084;.711,2.6986,1.3448;1.957,2.5932,-1.1338;.9286,-1.2802,1.315;-2.4165,-1.2979,.38;.405,3.6487,.3727;1.0238,3.5931,-.8752;-.4034,-2.7837,.4227;.898,-2.6089,.8274;-2.7847,.0392,.2029;-3.3733,-2.3097,.2597;2.9754,-.5185,-1.1606;-4.1041,.3639,-.0955;-4.6902,-1.9885,-.0538;-5.0429,-.6541,-.2257;5.4154,1.3789,-.1343;1.4156,-1.6085,-2.5728;2.9275,.9059,2.6338;1.1952,.7822,2.9962;.2111,2.7324,2.3067;2.4582,2.5334,-2.0923;-.3211,4.4242,.5879;.7895,4.325,-1.6391;-.886,-3.6256,-.0459;1.7161,-3.3059,.7577;-2.0429,.8211,.2922;-3.106,-3.346,.4212;-4.3896,1.3989,-.2344;-5.4316,-2.7715,-.1463;5.1076,2.4229,-.2337;6.2096,1.2926,.6075;5.7497,.9837,-1.0963;1.4488,-2.5273,-1.9893;2.0905,-1.673,-3.4272;.3997,-1.4086,-2.9053; Gaussian 16 GINC-BELVIS22 APULGAR Optimization pyraclostrobin CONF73 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:-6.718,-.2451,-.6115;2.0447,-.6819,1.7883;4.3313,.5799,.3863;1.7682,-.4729,-1.7457;3.7585,-1.4525,-1.248;-1.0725,-1.6215,.6798;3.2289,.6413,-.4751;-.2476,-.6804,1.2388;1.6353,1.6797,1.1007;2.2574,1.6454,-.1564;1.9462,.6985,2.2084;.711,2.6986,1.3448;1.957,2.5932,-1.1338;.9286,-1.2802,1.315;-2.4165,-1.2979,.38;.405,3.6487,.3727;1.0238,3.5931,-.8752;-.4034,-2.7837,.4227;.898,-2.6089,.8274;-2.7847,.0392,.2029;-3.3733,-2.3097,.2596;2.9754,-.5185,-1.1606;-4.1041,.3639,-.0955;-4.6902,-1.9885,-.0538;-5.0429,-.6541,-.2257;5.4154,1.3789,-.1343;1.4156,-1.6085,-2.5728;2.9275,.9059,2.6338;1.1952,.7822,2.9962;.2111,2.7324,2.3067;2.4582,2.5334,-2.0923;-.3211,4.4242,.5879;.7895,4.325,-1.6391;-.886,-3.6256,-.0459;1.7161,-3.3059,.7577;-2.0429,.8211,.2922;-3.106,-3.346,.4212;-4.3896,1.3989,-.2344;-5.4316,-2.7715,-.1463;5.1076,2.4229,-.2337;6.2096,1.2926,.6075;5.7497,.9837,-1.0963;1.4488,-2.5273,-1.9893;2.0905,-1.673,-3.4272;.3997,-1.4086,-2.9053; Optimization pyraclostrobin CONF73 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/CONF73/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 1.767 1.4462 1.3519 1.4004 1.4439 1.3423 1.4484 1.222 1.3706 1.4146 1.3654 1.433 1.3708 1.3225 1.403 1.5121 1.3972 1.3942 1.0895 1.0916 1.3933 1.0846 1.392 1.0832 1.4156 1.3981 1.3978 1.3939 1.0839 1.0836 1.3741 1.0776 1.077 1.3912 1.0815 1.3913 1.0824 1.3909 1.0825 1.3908 1.0823 1.093 1.0901 1.0925 1.0889 1.0907 1.0874 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 117.8972 110.1874 116.1858 120.0775 111.4907 128.342 115.3137 114.5863 125.3586 104.3177 123.3205 117.8851 118.7686 121.1309 117.807 121.0608 114.8708 103.5207 109.2526 110.3485 109.721 108.8553 121.3791 118.8557 119.754 120.1668 118.8866 120.9462 123.6183 123.6283 112.7459 119.7247 120.2018 120.0736 119.989 119.7654 120.2434 119.5136 119.9417 120.5429 107.4776 121.8299 130.6653 103.9638 127.8285 128.1729 120.011 120.0252 119.9629 120.0135 120.7408 119.2403 124.8277 110.8269 124.3277 119.2969 120.0501 120.6498 119.298 120.0409 120.6541 119.3969 119.3036 121.2992 110.4786 104.9459 110.3083 110.0403 110.5833 110.3496 110.3733 110.0622 104.9474 110.5429 110.3322 110.4509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -65.2437 174.3805 58.5273 -1.2583 177.6748 -93.6448 109.3703 59.9483 178.5224 -62.6243 -2.2569 176.2609 58.204 -64.0808 177.0705 -176.6484 0.1854 22.3525 -157.709 -153.8905 26.0479 0.24 -178.0529 176.7463 -1.5465 -56.9461 122.6318 97.2091 -83.213 167.4695 -14.0038 13.151 -168.3223 178.4927 -0.5441 1.0615 -178.5025 179.1872 -0.3768 -44.0541 72.4827 -167.576 137.8358 -105.6273 14.3139 0.4243 179.2055 178.6376 -2.5812 -179.7991 0.4318 -0.221 -179.9901 0.1258 179.5904 -178.6447 0.82 0.778 -179.7028 -179.4578 0.0615 -178.3455 -0.3669 0.6912 178.6697 179.8335 0.1872 -0.1051 -179.7514 -179.1001 1.7488 0.8382 -178.3129 -0.7311 179.7525 179.8068 0.2904 -0.5309 -178.4999 177.5569 -0.4121 -0.5438 -179.8991 179.1027 -0.2526 -0.9072 -179.9493 178.2566 -0.7854 -179.741 0.4735 -0.3896 179.8248 -179.5321 0.2537 -0.4961 179.2897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00185 0.00317 0.00379 0.00479 0.00573 0.00620 0.00720 0.00917 0.01080 0.01149 0.01271 0.01561 0.01677 0.01716 0.01760 0.01792 0.01813 0.01863 0.01963 0.02128 0.02143 0.02280 0.02315 0.02499 0.02516 0.02647 0.02697 0.02808 0.02836 0.02882 0.02909 0.03059 0.04440 0.05147 0.05228 0.06153 0.07470 0.08184 0.08221 0.08277 0.08323 0.09074 0.10091 0.10774 0.10858 0.10890 0.11074 0.11520 0.11574 0.11749 0.12106 0.12454 0.12492 0.12495 0.12768 0.14767 0.15283 0.17036 0.17444 0.17901 0.18500 0.18568 0.18715 0.18797 0.18862 0.19087 0.19136 0.19265 0.19759 0.20223 0.20557 0.21980 0.22247 0.22822 0.23148 0.23346 0.24536 0.24597 0.26012 0.26064 0.26709 0.28411 0.28929 0.30108 0.30616 0.31483 0.32059 0.32255 0.33367 0.33710 0.33774 0.34133 0.34176 0.34649 0.34747 0.34935 0.35016 0.35700 0.35844 0.35870 0.35915 0.36041 0.36085 0.36245 0.36259 0.36403 0.37204 0.37405 0.37814 0.38424 0.40009 0.40847 0.41249 0.41440 0.42417 0.44442 0.45143 0.45659 0.46337 0.46483 0.46593 0.47479 0.47987 0.49776 0.50370 0.50949 0.56972 0.77149 0.79806 Angle between quadratic step and forces= 78.48 degrees. 1 2 0.00054253 0.00000012 0.00000003 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 3.33915 2.73293 2.55474 2.64631 2.72855 2.53660 2.73706 2.30923 2.59014 2.67318 2.58022 2.70796 2.59052 2.49913 2.65132 2.85740 2.64030 2.63472 2.05883 2.06283 2.63302 2.04956 2.63046 2.04701 2.67514 2.64200 2.64138 2.63415 2.04831 2.04773 2.59666 2.03642 2.03525 2.62902 2.04383 2.62914 2.04537 2.62839 2.04569 2.62832 2.04529 2.06541 2.05999 2.06447 2.05780 2.06117 2.05489 2.05769 1.92313 2.02783 2.09575 1.94588 2.23999 2.01260 1.99991 2.18792 1.82069 2.15235 2.05748 2.07290 2.11413 2.05612 2.11291 2.00487 1.80678 1.90682 1.92594 1.91499 1.89988 2.11846 2.07442 2.09010 2.09731 2.07496 2.11091 2.15755 2.15772 1.96779 2.08959 2.09792 2.09568 2.09420 2.09030 2.09864 2.08591 2.09338 2.10387 1.87584 2.12633 2.28054 1.81451 2.23103 2.23704 2.09459 2.09483 2.09375 2.09463 2.10732 2.08114 2.17865 1.93429 2.16993 2.08212 2.09527 2.10574 2.08214 2.09511 2.10581 2.08387 2.08224 2.11707 1.92822 1.83165 1.92524 1.92056 1.93004 1.92596 1.92638 1.92095 1.83168 1.92934 1.92566 1.92773 -1.13872 3.04351 1.02149 -0.02196 3.10101 -1.63441 1.90887 1.04629 3.11580 -1.09300 -0.03939 3.07633 1.01585 -1.11842 3.09046 -3.08310 0.00324 0.39013 -2.75254 -2.68590 0.45462 0.00419 -3.10761 3.08481 -0.02699 -0.99390 2.14033 1.69662 -1.45234 2.92289 -0.24441 0.22953 -2.93778 3.11529 -0.00950 0.01853 -3.11546 3.12741 -0.00658 -0.76889 1.26506 -2.92475 2.40569 -1.84354 0.24983 0.00741 3.12773 3.11781 -0.04505 -3.13809 0.00754 -0.00386 -3.14142 0.00220 3.13444 -3.11794 0.01431 0.01358 -3.13640 -3.13213 0.00107 -3.11272 -0.00640 0.01206 3.11838 3.13869 0.00327 -0.00183 -3.13725 -3.12589 0.03052 0.01463 -3.11215 -0.01276 3.13727 3.13822 0.00507 -0.00927 -3.11541 3.09895 -0.00719 -0.00949 -3.13983 3.12593 -0.00441 -0.01583 -3.14071 3.11116 -0.01371 -3.13707 0.00826 -0.00680 3.13853 -3.13343 0.00443 -0.00866 3.12920 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 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3.07625 1.01603 -1.11824 3.09064 -3.08322 0.00326 0.39071 -2.75197 -2.68549 0.45502 0.00419 -3.10756 3.08497 -0.02678 -0.99378 2.14045 1.69697 -1.45198 2.92289 -0.24437 0.22929 -2.93798 3.11532 -0.00953 0.01843 -3.11556 3.12737 -0.00662 -0.76886 1.26511 -2.92476 2.40565 -1.84357 0.24975 0.00742 3.12772 3.11790 -0.04499 -3.13806 0.00754 -0.00383 -3.14142 0.00221 3.13445 -3.11790 0.01434 0.01358 -3.13641 -3.13210 0.00110 -3.11275 -0.00652 0.01210 3.11833 3.13868 0.00325 -0.00183 -3.13725 -3.12587 0.03055 0.01463 -3.11213 -0.01279 3.13726 3.13820 0.00506 -0.00929 -3.11534 3.09888 -0.00718 -0.00950 -3.13984 3.12593 -0.00441 -0.01585 -3.14070 3.11114 -0.01371 -3.13707 0.00827 -0.00680 3.13854 -3.13341 0.00444 -0.00867 3.12918 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.002034 0.000543 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.572393e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 737 A 710 A 710 1133 737 101 101 2659.0537954140 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 -0.0526522335 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.095864 0.000000 11.124874 2.964117 0.000000 8.564725 3.550936 3.496166 0.000000 10.565075 3.570684 2.670117 2.273464 0.000000 5.952681 3.439216 5.842299 3.907904 5.204142 0.000000 9.987228 2.876755 1.400366 2.233715 2.293861 4.995521 0.000000 6.743877 2.357194 4.825035 3.607507 4.777994 1.370644 4.095119 0.000000 8.741541 2.493444 2.998002 3.571207 4.453629 4.290339 2.469974 3.022301 0.000000 9.183656 3.040224 2.393852 2.693050 3.611323 4.739172 1.432992 3.692001 1.403018 0.000000 9.160264 1.446206 3.003759 4.127791 4.456169 4.102560 2.974798 2.766554 1.512071 2.566232 0.000000 8.227023 3.661028 4.302756 4.552789 5.765551 4.720901 3.726142 3.513986 1.397188 2.398799 2.504398 0.000000 9.142456 4.389983 3.464246 3.132262 4.430118 5.498196 2.421032 4.604971 2.435339 1.394235 3.841877 2.776143 0.000000 7.953210 1.351909 3.987545 3.274826 3.821885 2.127007 3.491071 1.322483 3.050613 3.534065 2.397652 3.984899 4.696489 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2.438045 7.268891 3.658368 6.458237 6.893535 6.414326 6.553103 7.375096 4.547525 1.397758 7.056315 7.447458 3.011867 4.319265 2.422167 0.000000 9.712843 3.096595 2.331877 1.342311 1.221992 4.581395 1.370842 4.021377 3.426569 2.491233 3.726977 4.664168 3.274176 3.301261 5.661605 5.130670 4.560173 4.365207 3.554958 5.945500 6.747756 0.000000 2.733057 6.515379 8.451889 6.156927 8.151600 3.705944 7.348034 4.212363 6.008599 6.489611 6.482748 5.541790 6.541006 5.479128 2.415744 5.598357 6.109860 4.885793 5.891567 1.391220 2.794363 7.213397 0.000000 2.731752 7.103467 9.390271 6.846223 8.549525 3.709579 8.354927 4.808217 7.402733 7.841236 7.508578 7.286898 8.145141 5.826335 2.415545 7.610614 8.029801 4.385862 5.691191 2.794339 1.391280 7.883407 2.424663 0.000000 1.767002 7.368188 9.474784 6.980983 8.896452 4.185682 8.376257 5.014010 7.197494 7.654189 7.523357 6.842150 7.769659 6.198709 2.771127 6.967923 7.433992 5.145851 6.342251 2.400791 2.400827 8.073761 1.390882 1.390848 0.000000 12.250964 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8.149789 8.255376 9.704528 8.856321 9.554642 4.626217 7.224457 4.958159 2.461862 4.299514 0.000000 12.128719 4.807207 2.093709 4.671523 4.226942 7.442071 2.600366 6.362120 3.793390 2.955327 4.351086 4.679476 3.281056 5.794406 8.416206 4.897434 4.296330 7.609903 6.645664 8.255936 9.724520 3.749215 9.440024 10.746593 10.606585 1.092966 5.945908 3.908618 5.332044 5.524969 3.238173 5.843917 4.923321 8.517171 6.730803 7.346504 10.058409 9.552202 11.750093 0.000000 13.075678 4.758061 2.021138 5.327349 4.121441 7.843814 3.237428 6.781320 4.617026 4.040727 4.592633 5.723129 4.775760 5.916816 9.009532 6.268917 5.863688 7.770627 6.594148 9.090175 10.243513 4.106835 10.379263 11.402122 11.449955 1.090098 6.443084 3.876577 5.577633 6.398582 4.785526 7.242717 6.604514 8.658140 6.431201 8.271900 10.408234 10.633048 12.353277 1.788702 0.000000 12.537508 4.982182 2.091230 4.289016 3.150038 7.515547 2.618751 6.647530 4.715896 3.676604 5.046704 5.855630 4.120253 5.846591 8.606498 6.150318 5.402994 7.373048 6.336094 8.684221 9.793591 3.155494 9.923891 10.904698 10.950797 1.092470 5.261551 4.678185 6.126383 6.731639 3.771962 7.178348 6.005206 8.147482 6.173156 7.916981 9.973576 10.184309 11.833283 1.796562 1.791667 0.000000 8.590871 4.246255 4.858696 2.093270 2.653249 3.781663 3.937187 4.087729 5.223170 4.628673 5.317266 6.242671 5.216255 3.569877 4.697341 6.694161 6.235434 3.051933 2.871217 5.414282 5.325174 2.655710 6.540636 6.459373 6.982861 5.868036 1.088939 5.945307 5.989321 6.903057 5.161387 7.622156 6.892791 3.230198 2.867720 5.348718 5.217897 7.251246 7.127156 6.401015 6.633300 5.623375 0.000000 9.357161 5.308985 4.963816 2.090784 2.753179 5.184002 3.920056 5.312586 5.652390 4.662376 6.115894 6.617116 4.845400 4.898188 5.911664 6.752850 5.948310 4.719635 4.516563 6.314759 6.622001 2.693224 7.322701 7.580030 7.884933 5.586845 1.090726 6.639831 6.934625 7.471113 4.428446 7.688459 6.392614 4.909665 4.507748 6.094201 6.679216 7.849933 8.279685 6.006443 6.483902 5.087325 1.791381 0.000000 7.568174 5.026268 5.499588 2.023053 3.745687 3.881414 4.255787 4.257113 5.206895 4.509317 5.742863 5.918556 4.645114 4.255202 4.328531 6.026717 5.433872 3.689411 3.952484 4.679439 5.006458 3.235799 5.596511 5.862996 6.113194 6.372266 1.087401 6.513683 6.345024 6.659442 4.520735 6.836850 5.884573 3.839818 4.330167 4.600199 5.206648 6.160574 6.593531 6.631809 7.306887 6.133297 1.786364 1.789120 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:6.6442,1.0358,.6399;-1.8909,-.9299,-1.8142;-4.3675,-.1871,-.3648;-1.6423,-.8367,1.7268;-3.4151,-2.149,1.1759;1.3525,-1.3167,-.7374;-3.2923,.0406,.5032;.3627,-.5227,-1.2557;-1.9298,1.4321,-1.0161;-2.5286,1.2231,.2354;-2.0557,.4623,-2.1694;-1.2149,2.6169,-1.2088;-2.4073,2.1642,1.257;-.68,-1.3289,-1.3645;2.613,-.7603,-.4173;-1.0885,3.5615,-.1924;-1.68,3.3327,1.0489;.9152,-2.5946,-.5373;-.3978,-2.6492,-.9389;2.7239,.6125,-.1769;3.7436,-1.5785,-.34;-2.8221,-1.0813,1.1352;3.9601,1.1655,.1418;4.978,-1.0302,-.0065;5.0742,.3373,.2286;-5.5802,.3686,.1878;-1.0785,-1.9227,2.5018;-3.0605,.5009,-2.5889;-1.3376,.7222,-2.9493;-.7347,2.7887,-2.166;-2.8838,1.9669,2.2095;-.5222,4.4688,-.3684;-1.5841,4.0594,1.847;1.5497,-3.3515,-.1062;-1.0698,-3.4901,-.9051;1.8479,1.2442,-.2329;3.6752,-2.638,-.5506;4.0464,2.2281,.3297;5.8539,-1.6632,.0526;-5.4737,1.4461,.3368;-6.3473,.169,-.5605;-5.8297,-.1265,1.1291;-.941,-2.8033,1.8762;-1.7253,-2.1526,3.3495;-.1169,-1.5509,2.8475; 0.3288763 0.1023427 0.0915887 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= 1.88D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.69D-07 NBFU= 706 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= 723 722 723 723 723 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54314116406 -1660.54314116 1 1.654574299309e+03 -9.213745429135e+03 3.239610323585e+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. 13943 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= 770000000 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= 6.11D-14 1.00D-09 XBig12= 3.46D+02 1.02D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 6.11D-14 1.00D-09 XBig12= 5.33D+01 9.55D-01. 135 vectors produced by pass 2 Test12= 6.11D-14 1.00D-09 XBig12= 4.38D-01 5.01D-02. 135 vectors produced by pass 3 Test12= 6.11D-14 1.00D-09 XBig12= 1.96D-03 3.73D-03. 135 vectors produced by pass 4 Test12= 6.11D-14 1.00D-09 XBig12= 6.34D-06 2.61D-04. 126 vectors produced by pass 5 Test12= 6.11D-14 1.00D-09 XBig12= 1.30D-08 1.17D-05. 57 vectors produced by pass 6 Test12= 6.11D-14 1.00D-09 XBig12= 1.90D-11 3.81D-07. 3 vectors produced by pass 7 Test12= 6.11D-14 1.00D-09 XBig12= 2.42D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 861 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 397.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 454.217 53.525 426.403 34.279 8.901 310.871 463.929 59.662 450.642 33.206 13.041 329.332 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT170460.100S 2022-05-12T03:01:34.000 -101.55946 -19.18341 -19.17718 -19.16719 -19.11762 -14.40316 -14.40292 -14.33351 -10.33926 -10.25894 -10.24147 -10.23530 -10.23360 -10.22701 -10.21929 -10.21525 -10.21369 -10.19794 -10.19283 -10.19235 -10.19087 -10.18867 -10.18455 -10.18208 -10.18157 -10.18099 -10.17107 -9.47401 -7.23844 -7.22894 -7.22861 -1.13823 -1.09806 -1.09106 -1.05297 -1.03058 -0.91338 -0.90357 -0.87119 -0.86040 -0.82522 -0.80073 -0.78441 -0.76799 -0.76187 -0.73613 -0.73126 -0.70346 -0.68079 -0.64649 -0.64450 -0.62879 -0.61361 -0.60062 -0.58608 -0.57091 -0.55832 -0.55464 -0.53638 -0.52173 -0.51073 -0.49870 -0.49291 -0.48842 -0.48389 -0.47865 -0.47088 -0.46353 -0.45782 -0.45693 -0.45177 -0.44791 -0.43971 -0.43878 -0.43345 -0.43224 -0.41478 -0.40860 -0.40606 -0.39336 -0.39046 -0.38613 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1.78282 1.79542 1.80242 1.80946 1.81936 1.82277 1.83414 1.84604 1.84996 1.86267 1.86421 1.88135 1.89523 1.90225 1.90802 1.91584 1.91822 1.92099 1.92201 1.93327 1.93991 1.94766 1.95042 1.95379 1.96185 1.97038 1.97815 1.98399 1.99567 2.00331 2.00951 2.01682 2.02523 2.02863 2.04948 2.05681 2.06146 2.06782 2.07729 2.08302 2.09233 2.10828 2.11123 2.12072 2.13624 2.14223 2.16005 2.16520 2.18009 2.19586 2.20533 2.21318 2.23303 2.24527 2.25334 2.26462 2.27604 2.28511 2.28877 2.30460 2.32338 2.36271 2.38427 2.39482 2.39759 2.41205 2.41985 2.43139 2.43831 2.44954 2.46060 2.47634 2.47790 2.49224 2.51215 2.52062 2.52632 2.52906 2.53653 2.54687 2.55622 2.56195 2.57318 2.58742 2.59789 2.60211 2.61647 2.63240 2.63959 2.65122 2.65736 2.66648 2.67445 2.67871 2.68314 2.70019 2.70557 2.71452 2.72247 2.72502 2.73612 2.75437 2.75540 2.76179 2.76556 2.77474 2.78430 2.78884 2.79706 2.79877 2.80169 2.81337 2.82284 2.82907 2.83698 2.84174 2.84480 2.85311 2.86653 2.87968 2.88561 2.89205 2.90308 2.90687 2.91686 2.91784 2.92512 2.93493 2.94051 2.95016 2.95341 2.98480 2.99150 3.02232 3.03248 3.04405 3.05098 3.06608 3.07681 3.07880 3.09543 3.11964 3.12589 3.13587 3.16041 3.17408 3.18899 3.19346 3.20524 3.21810 3.21901 3.23200 3.24860 3.29161 3.32866 3.33872 3.35242 3.36101 3.38158 3.38627 3.40019 3.41834 3.44336 3.44521 3.48117 3.51174 3.53143 3.54230 3.56630 3.57012 3.59973 3.61914 3.61984 3.72527 3.74024 3.76774 3.80221 3.80850 3.81055 3.82269 3.85694 3.89007 3.89038 3.91917 3.95284 3.97703 3.99509 4.03979 4.04503 4.05282 4.06827 4.08698 4.12250 4.12554 4.14036 4.15456 4.16930 4.19011 4.19250 4.23031 4.30738 4.35835 4.56148 4.66536 4.84039 4.85194 4.92461 5.11542 5.13355 5.13635 5.16538 5.19217 5.23488 5.37825 5.41419 5.46312 5.48205 5.62948 5.81112 5.85370 5.88799 9.77174 23.56557 23.64447 23.80588 23.86855 23.87939 23.91516 23.92734 23.95123 23.96128 23.96215 23.97990 23.99224 24.03488 24.07915 24.09310 24.09465 24.17192 24.18828 24.19443 25.82616 26.11729 26.57138 35.55100 35.56125 35.64016 49.92595 49.93917 49.98646 50.04000 215.76239 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 0.336656 -0.054415 0.046771 -0.041486 -0.365790 0.235241 -0.071766 -0.018052 0.237192 -1.051809 -0.489592 0.109191 0.400932 -0.259942 -0.233068 -0.369246 -0.177209 0.067239 -0.469942 -0.331764 -0.134545 0.246009 -0.382338 -0.640194 0.590151 -0.238027 -0.271056 0.216485 0.187557 0.158643 0.174609 0.168743 0.170248 0.188153 0.175999 0.208926 0.172351 0.185190 0.189144 0.185164 0.193903 0.186380 0.188393 0.187692 0.193277 -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 0.336656 -0.054415 0.046771 -0.041486 -0.365790 0.235241 -0.071766 -0.018052 0.237192 -1.051809 -0.085550 0.267834 0.575541 -0.259942 -0.233068 -0.200503 -0.006961 0.255392 -0.293943 -0.122838 0.037806 0.246009 -0.197148 -0.451049 0.590151 0.327421 0.298307 -0.00000 4.31654733e-01 1.00579517e+00 6.57030909e-01 4.54217027e+02 5.35254922e+01 4.26402708e+02 3.42785778e+01 8.90077209e+00 3.10870563e+02 -8.8925 -6.3032 -4.9165 -0.0020 -0.0010 -0.0001 9.5305 20.1014 27.3535 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 9.4085 19.7559 27.3166 39.7043 56.3917 56.6257 64.5693 83.6058 85.2978 90.4251 106.3601 136.5573 144.3459 156.4056 175.1431 189.6623 197.3933 218.2296 262.4961 275.2806 286.5051 299.8963 329.9494 332.4794 358.0042 381.3099 386.0690 403.9678 421.5830 455.6540 465.5227 471.6822 504.2679 521.5075 532.9491 549.4483 599.2465 610.0393 636.2353 642.3291 671.5059 701.0537 703.7342 717.6462 743.7572 751.8949 756.3395 759.0713 771.3431 788.5966 827.2889 841.2933 843.3368 872.3599 892.3951 927.0714 950.9049 962.8339 974.4046 983.8904 985.2053 991.2735 1009.0063 1012.6900 1020.8374 1022.2912 1045.6487 1067.5233 1074.4339 1081.5251 1097.9659 1120.0160 1136.2744 1137.2568 1169.0355 1171.5374 1181.7788 1202.3307 1206.0499 1209.5755 1215.5955 1250.6198 1261.5887 1284.4912 1287.7795 1310.6893 1320.2914 1330.1617 1338.4139 1347.2784 1391.7412 1414.0664 1427.8532 1449.6309 1455.3417 1464.8049 1465.4779 1471.6284 1472.9115 1476.2397 1480.0824 1483.5729 1494.9437 1519.2994 1523.2845 1569.1324 1613.6535 1619.2146 1628.8946 1637.9743 1674.9358 3030.0117 3059.4404 3069.9873 3109.1246 3125.7475 3140.8923 3144.0242 3169.2681 3171.1327 3181.2833 3191.1523 3198.3932 3199.6999 3200.9944 3211.9779 3214.1648 3259.4686 3274.4360 7.4216 5.8111 4.8827 4.3956 5.2626 6.6780 3.1182 3.8680 5.4799 6.7487 3.6082 5.3808 4.9120 3.9807 1.2384 1.4209 6.1822 2.8415 3.6415 4.8780 7.0865 5.8418 4.6632 5.5109 5.4661 5.2732 4.0408 6.7363 3.0078 4.0727 3.9076 5.9928 7.3872 3.1880 4.2631 4.4062 4.2805 5.0051 5.4493 6.4182 6.1630 5.8780 2.8460 3.8463 3.3705 2.0179 4.4733 5.2206 2.2925 2.3547 1.2500 4.3605 1.6107 1.3909 1.4191 5.9942 6.7624 1.3280 1.7250 1.4502 3.2634 6.1984 2.2275 1.3321 4.0985 8.7818 2.3728 2.0325 2.0145 3.7116 2.2896 7.6821 1.7663 1.3820 1.2620 1.2699 1.1064 1.1482 1.5072 1.5084 2.6286 2.1607 2.8248 2.8699 1.7605 2.4301 2.9242 1.7842 2.0662 5.1794 1.9649 3.1761 3.8340 3.0009 1.1295 1.1554 1.2919 1.1073 1.2419 1.8074 1.0698 1.0553 2.4482 2.4738 2.6571 5.5458 6.2639 7.2483 5.8447 6.3097 10.6277 1.0292 1.0299 1.0609 1.1090 1.1056 1.1058 1.1074 1.1077 1.0879 1.0901 1.0938 1.0904 1.0899 1.0978 1.0958 1.0952 1.0933 1.1073 0.0004 0.0013 0.0021 0.0041 0.0099 0.0126 0.0077 0.0159 0.0235 0.0325 0.0240 0.0591 0.0603 0.0574 0.0224 0.0301 0.1419 0.0797 0.1478 0.2178 0.3427 0.3096 0.2991 0.3589 0.4128 0.4517 0.3549 0.6477 0.3150 0.4982 0.4989 0.7856 1.1068 0.5108 0.7134 0.7837 0.9056 1.0974 1.2997 1.5602 1.6373 1.7021 0.8304 1.1671 1.0985 0.6722 1.5077 1.7723 0.8036 0.8628 0.5040 1.8184 0.6749 0.6237 0.6659 3.0353 3.6027 0.7254 0.9650 0.8271 1.8663 3.5885 1.3361 0.8049 2.5165 5.4073 1.5286 1.3647 1.3702 2.5579 1.6262 5.6778 1.3436 1.0531 1.0162 1.0269 0.9104 0.9780 1.2916 1.3003 2.2885 1.9911 2.6490 2.7899 1.7201 2.4597 3.0033 1.8600 2.1807 5.5391 2.2423 3.7418 4.6054 3.7155 1.4095 1.4607 1.6347 1.4129 1.5874 2.3208 1.3808 1.3685 3.2237 3.3644 3.6327 8.0452 9.6098 11.1968 9.1369 9.9741 17.5666 5.5670 5.6797 5.8910 6.3162 6.3643 6.4274 6.4496 6.5554 6.4455 6.5002 6.5628 6.5722 6.5747 6.6273 6.6606 6.6663 6.8436 6.9952 0.2856 0.9566 3.7249 0.8568 2.3916 0.6250 7.9852 2.1689 3.0083 9.8622 9.7748 7.5411 0.5827 6.2255 0.1604 1.2025 3.6359 4.6193 2.8740 6.0099 2.7426 2.7887 25.1926 16.5505 20.8476 15.3977 6.1532 10.9798 0.5358 0.9304 38.4824 11.6455 73.5273 32.3185 20.6262 2.2722 6.5006 1.2463 13.8958 5.3853 24.5678 1.9511 0.6610 1.5088 41.6558 186.8919 48.0530 5.6710 48.7231 52.5714 1.1754 17.5997 112.9067 0.5213 4.5565 22.0917 127.7837 0.7042 29.5413 3.0404 22.3895 24.8642 26.7253 0.7378 28.5315 51.5812 133.1484 8.3481 120.2314 15.8999 63.7271 352.2510 49.3729 26.7306 0.4878 5.0150 0.7627 2.5264 68.2479 2.9754 21.5200 67.2102 92.8032 58.3182 80.4373 135.4051 2.2235 12.5881 17.9668 321.0807 372.0346 125.6559 30.8075 63.1520 5.7920 15.3259 44.2167 48.8984 94.9282 7.0495 19.8684 13.4711 299.6447 52.1024 271.4934 548.4024 9.3956 4.2305 30.0841 104.0536 1122.6312 45.4808 41.5579 44.6807 37.2921 9.8616 18.2951 21.5595 13.3202 2.8141 7.5888 17.9209 3.1325 0.5952 8.3067 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;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:-6.718,-.2451,-.6115;2.0447,-.6819,1.7883;4.3313,.5799,.3863;1.7682,-.4729,-1.7457;3.7585,-1.4525,-1.248;-1.0725,-1.6215,.6798;3.2289,.6413,-.4751;-.2476,-.6804,1.2388;1.6353,1.6797,1.1007;2.2574,1.6454,-.1564;1.9462,.6985,2.2084;.711,2.6986,1.3448;1.957,2.5932,-1.1338;.9286,-1.2802,1.315;-2.4165,-1.2979,.38;.405,3.6487,.3727;1.0238,3.5931,-.8752;-.4034,-2.7837,.4227;.898,-2.6089,.8274;-2.7847,.0392,.2029;-3.3733,-2.3097,.2596;2.9754,-.5185,-1.1606;-4.1041,.3639,-.0955;-4.6902,-1.9885,-.0538;-5.0429,-.6541,-.2257;5.4154,1.3789,-.1343;1.4156,-1.6085,-2.5728;2.9275,.9059,2.6338;1.1952,.7822,2.9962;.2111,2.7324,2.3067;2.4582,2.5334,-2.0923;-.3211,4.4242,.5879;.7895,4.325,-1.6391;-.886,-3.6256,-.0459;1.7161,-3.3059,.7577;-2.0429,.8211,.2922;-3.106,-3.346,.4212;-4.3896,1.3989,-.2344;-5.4316,-2.7715,-.1463;5.1076,2.4229,-.2337;6.2096,1.2926,.6075;5.7497,.9837,-1.0963;1.4488,-2.5273,-1.9893;2.0905,-1.673,-3.4272;.3997,-1.4086,-2.9053; 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 CONF73 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 2659.0537954140 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 -0.0526522335 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.095864 0.000000 11.124874 2.964117 0.000000 8.564725 3.550936 3.496166 0.000000 10.565075 3.570684 2.670117 2.273464 0.000000 5.952681 3.439216 5.842299 3.907904 5.204142 0.000000 9.987228 2.876755 1.400366 2.233715 2.293861 4.995521 0.000000 6.743877 2.357194 4.825035 3.607507 4.777994 1.370644 4.095119 0.000000 8.741541 2.493444 2.998002 3.571207 4.453629 4.290339 2.469974 3.022301 0.000000 9.183656 3.040224 2.393852 2.693050 3.611323 4.739172 1.432992 3.692001 1.403018 0.000000 9.160264 1.446206 3.003759 4.127791 4.456169 4.102560 2.974798 2.766554 1.512071 2.566232 0.000000 8.227023 3.661028 4.302756 4.552789 5.765551 4.720901 3.726142 3.513986 1.397188 2.398799 2.504398 0.000000 9.142456 4.389983 3.464246 3.132262 4.430118 5.498196 2.421032 4.604971 2.435339 1.394235 3.841877 2.776143 0.000000 7.953210 1.351909 3.987545 3.274826 3.821885 2.127007 3.491071 1.322483 3.050613 3.534065 2.397652 3.984899 4.696489 0.000000 4.538129 4.718567 7.004163 4.765595 6.387865 1.414583 6.030051 2.413118 5.079618 5.549412 5.134337 5.165736 6.046430 3.473348 0.000000 8.177295 4.842172 4.983311 4.830545 6.316267 5.482043 4.211613 4.462904 2.433280 2.779360 3.801197 1.393334 2.406734 5.045445 5.694753 0.000000 8.645006 5.139170 4.648642 4.224259 5.751134 5.831267 3.706145 4.934334 2.817619 2.414957 4.328696 2.413708 1.391979 5.343624 6.110005 1.393931 0.000000 6.883894 3.503666 5.807969 3.841600 4.678167 1.365396 5.072486 2.261459 4.953568 5.199245 4.564497 5.669950 6.074953 2.197935 2.502347 6.483232 6.662156 0.000000 8.103204 2.439546 4.706380 3.455507 3.718455 2.208936 4.206280 2.280497 4.360035 4.573224 3.734179 5.335946 5.659412 1.415625 3.592319 6.293448 6.432604 1.374093 0.000000 4.026832 5.133795 7.138797 4.978773 6.866108 2.432470 6.081509 2.833317 4.799322 5.303929 5.180485 4.538371 5.549159 4.094593 1.398084 4.819952 5.319452 3.699597 4.578665 0.000000 4.025996 5.860136 8.229596 5.816400 7.339665 2.438045 7.268891 3.658368 6.458237 6.893535 6.414326 6.553103 7.375096 4.547525 1.397758 7.056315 7.447458 3.011867 4.319265 2.422167 0.000000 9.712843 3.096595 2.331877 1.342311 1.221992 4.581395 1.370842 4.021377 3.426569 2.491233 3.726977 4.664168 3.274176 3.301261 5.661605 5.130670 4.560173 4.365207 3.554958 5.945500 6.747756 0.000000 2.733057 6.515379 8.451889 6.156927 8.151600 3.705944 7.348034 4.212363 6.008599 6.489611 6.482748 5.541790 6.541006 5.479128 2.415744 5.598357 6.109860 4.885793 5.891567 1.391220 2.794363 7.213397 0.000000 2.731752 7.103467 9.390271 6.846223 8.549525 3.709579 8.354927 4.808217 7.402733 7.841236 7.508578 7.286898 8.145141 5.826335 2.415545 7.610614 8.029801 4.385862 5.691191 2.794339 1.391280 7.883407 2.424663 0.000000 1.767002 7.368188 9.474784 6.980983 8.896452 4.185682 8.376257 5.014010 7.197494 7.654189 7.523357 6.842150 7.769659 6.198709 2.771127 6.967923 7.433992 5.145851 6.342251 2.400791 2.400827 8.073761 1.390882 1.390848 0.000000 12.250964 4.393726 1.443887 4.396393 3.464447 7.194293 2.332673 6.180285 3.988120 3.169331 4.241074 5.104984 3.799266 5.413205 8.292697 5.523933 4.973775 7.176119 6.101976 8.315674 9.539551 3.256835 9.573602 10.652225 10.654470 0.000000 8.477048 4.502561 4.695364 1.448389 2.696099 4.095057 3.570681 4.260960 4.935041 4.139462 5.335055 5.864727 4.474102 3.931853 4.847649 6.110252 5.485552 3.696343 3.581896 5.297265 5.607811 2.369706 6.363474 6.615892 6.937633 5.556049 0.000000 10.241706 2.003806 2.669901 4.735570 4.617473 5.119119 3.134694 3.813556 2.149189 2.963316 1.089483 3.128606 4.240742 3.242501 6.204390 4.358788 4.812293 5.440301 4.442435 6.268100 7.461672 4.053277 7.562173 8.580776 8.610269 3.751837 5.976348 0.000000 8.757277 2.079469 4.084984 4.938541 5.438487 4.035569 4.025557 2.703525 2.142870 3.436837 1.091601 2.575664 4.573437 2.674145 4.920949 3.965350 4.787195 4.679099 4.036239 4.918713 6.157912 4.705297 6.149507 7.184510 7.166378 5.288288 6.064403 1.774055 0.000000 8.086685 3.910028 5.029613 5.396399 6.537089 4.821958 4.606312 3.605293 2.142684 3.381702 2.675299 1.084581 3.860635 4.195187 5.182684 2.148867 3.394884 5.861290 5.584770 4.544700 6.516265 5.498386 5.477392 7.202912 6.744329 5.905563 6.641043 3.289683 2.290671 0.000000 9.701280 5.056402 3.669847 3.103873 4.276799 6.116581 2.605623 5.361490 3.405997 2.139261 4.703653 3.859158 1.083229 5.337802 6.674792 3.396374 2.159107 6.541038 6.115656 6.243094 7.936812 3.232540 7.194237 8.700678 8.361194 3.729898 4.298006 5.020466 5.527525 4.943647 0.000000 8.010048 5.754106 6.038522 5.813149 7.385742 6.092889 5.295528 5.146435 3.409236 3.863237 4.652701 2.148441 3.392136 5.884758 6.097210 1.083919 2.154051 7.210229 7.141944 5.044362 7.400590 6.193087 5.591409 7.786066 6.981814 6.534807 7.028412 5.207482 4.622007 2.469736 4.299143 0.000000 8.848961 6.196033 5.538219 4.897855 6.507468 6.648660 4.568917 5.866152 3.901222 3.396103 5.412262 3.399253 2.148844 6.337492 6.780238 2.156958 1.083614 7.497146 7.360265 5.876718 8.059343 5.335363 6.482286 8.508815 7.797777 5.687134 6.038970 5.875324 5.848201 4.294203 2.489882 2.490555 0.000000 6.764568 4.540781 6.715126 4.457960 5.266784 2.139531 5.943269 3.276011 5.984770 6.138094 5.639189 6.669360 6.923788 3.262767 2.818088 7.399827 7.512877 1.077624 2.231422 4.134833 2.830429 5.080108 5.125848 4.141470 5.112825 8.047413 3.968745 6.500604 5.745815 6.867510 7.300933 8.094381 8.279874 0.000000 9.076205 2.838205 4.698551 3.780950 3.410181 3.258705 4.403220 3.313711 4.997997 5.063943 4.265216 6.116299 6.199568 2.243671 4.610087 7.087594 7.123268 2.208471 1.077006 5.635064 5.209841 3.610491 6.933274 6.590510 7.326835 6.035544 3.750172 4.767190 4.689827 6.412927 6.539880 7.995805 8.051905 2.742107 0.000000 4.879627 4.604906 6.379373 4.511336 6.418538 2.656768 5.330304 2.524613 3.862592 4.401478 4.427082 3.495277 4.601358 3.780364 2.153516 3.740839 4.295403 3.962257 4.549732 1.081548 3.401962 5.393384 2.146677 3.875845 3.382995 7.491283 5.106061 5.494950 4.218746 3.576521 5.373707 4.004205 4.901950 4.607130 5.601667 0.000000 4.871253 5.957841 8.409907 6.058705 7.313879 2.678807 7.538701 3.993059 6.942561 7.349394 6.713874 7.208378 7.957742 4.619980 2.161451 7.826626 8.178389 2.760414 4.091495 3.407393 1.082363 6.890625 3.876452 2.139703 3.378814 9.759498 5.694487 7.705635 6.494074 7.176756 8.476108 8.255854 8.846665 2.285706 4.833963 4.302563 0.000000 2.875162 7.058329 8.781152 6.611056 8.691889 4.578377 7.659782 4.863087 6.177403 6.652010 6.826355 5.495403 6.520292 6.153098 3.397493 5.330889 5.876156 5.815036 6.719204 2.148416 3.876893 7.666636 1.082533 3.405451 2.154434 9.805543 6.943457 7.874553 6.481217 5.422319 7.185418 5.136221 6.112121 6.128208 7.771606 2.473477 4.958957 0.000000 2.872994 8.000280 10.335853 7.725262 9.349470 4.583381 9.314483 5.758975 8.444518 8.867395 8.486303 8.359348 9.184069 6.694166 3.397000 8.692273 9.094581 5.060299 6.406169 3.876641 2.148200 8.762650 3.405266 1.082323 2.154274 11.614011 7.356948 9.546041 8.149789 8.255376 9.704528 8.856321 9.554642 4.626217 7.224457 4.958159 2.461862 4.299514 0.000000 12.128719 4.807207 2.093709 4.671523 4.226942 7.442071 2.600366 6.362120 3.793390 2.955327 4.351086 4.679476 3.281056 5.794406 8.416206 4.897434 4.296330 7.609903 6.645664 8.255936 9.724520 3.749215 9.440024 10.746593 10.606585 1.092966 5.945908 3.908618 5.332044 5.524969 3.238173 5.843917 4.923321 8.517171 6.730803 7.346504 10.058409 9.552202 11.750093 0.000000 13.075678 4.758061 2.021138 5.327349 4.121441 7.843814 3.237428 6.781320 4.617026 4.040727 4.592633 5.723129 4.775760 5.916816 9.009532 6.268917 5.863688 7.770627 6.594148 9.090175 10.243513 4.106835 10.379263 11.402122 11.449955 1.090098 6.443084 3.876577 5.577633 6.398582 4.785526 7.242717 6.604514 8.658140 6.431201 8.271900 10.408234 10.633048 12.353277 1.788702 0.000000 12.537508 4.982182 2.091230 4.289016 3.150038 7.515547 2.618751 6.647530 4.715896 3.676604 5.046704 5.855630 4.120253 5.846591 8.606498 6.150318 5.402994 7.373048 6.336094 8.684221 9.793591 3.155494 9.923891 10.904698 10.950797 1.092470 5.261551 4.678185 6.126383 6.731639 3.771962 7.178348 6.005206 8.147482 6.173156 7.916981 9.973576 10.184309 11.833283 1.796562 1.791667 0.000000 8.590871 4.246255 4.858696 2.093270 2.653249 3.781663 3.937187 4.087729 5.223170 4.628673 5.317266 6.242671 5.216255 3.569877 4.697341 6.694161 6.235434 3.051933 2.871217 5.414282 5.325174 2.655710 6.540636 6.459373 6.982861 5.868036 1.088939 5.945307 5.989321 6.903057 5.161387 7.622156 6.892791 3.230198 2.867720 5.348718 5.217897 7.251246 7.127156 6.401015 6.633300 5.623375 0.000000 9.357161 5.308985 4.963816 2.090784 2.753179 5.184002 3.920056 5.312586 5.652390 4.662376 6.115894 6.617116 4.845400 4.898188 5.911664 6.752850 5.948310 4.719635 4.516563 6.314759 6.622001 2.693224 7.322701 7.580030 7.884933 5.586845 1.090726 6.639831 6.934625 7.471113 4.428446 7.688459 6.392614 4.909665 4.507748 6.094201 6.679216 7.849933 8.279685 6.006443 6.483902 5.087325 1.791381 0.000000 7.568174 5.026268 5.499588 2.023053 3.745687 3.881414 4.255787 4.257113 5.206895 4.509317 5.742863 5.918556 4.645114 4.255202 4.328531 6.026717 5.433872 3.689411 3.952484 4.679439 5.006458 3.235799 5.596511 5.862996 6.113194 6.372266 1.087401 6.513683 6.345024 6.659442 4.520735 6.836850 5.884573 3.839818 4.330167 4.600199 5.206648 6.160574 6.593531 6.631809 7.306887 6.133297 1.786364 1.789120 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:6.6442,1.0358,.6399;-1.8909,-.9299,-1.8142;-4.3675,-.1871,-.3648;-1.6423,-.8367,1.7268;-3.4151,-2.149,1.1759;1.3525,-1.3167,-.7374;-3.2923,.0406,.5032;.3627,-.5227,-1.2557;-1.9298,1.4321,-1.0161;-2.5286,1.2231,.2354;-2.0557,.4623,-2.1694;-1.2149,2.6169,-1.2088;-2.4073,2.1642,1.257;-.68,-1.3289,-1.3645;2.613,-.7603,-.4173;-1.0885,3.5615,-.1924;-1.68,3.3327,1.0489;.9152,-2.5946,-.5373;-.3978,-2.6492,-.9389;2.7239,.6125,-.1769;3.7436,-1.5785,-.34;-2.8221,-1.0813,1.1352;3.9601,1.1655,.1418;4.978,-1.0302,-.0065;5.0742,.3373,.2286;-5.5802,.3686,.1878;-1.0785,-1.9227,2.5018;-3.0605,.5009,-2.5889;-1.3376,.7222,-2.9493;-.7347,2.7887,-2.166;-2.8838,1.9669,2.2095;-.5222,4.4688,-.3684;-1.5841,4.0594,1.847;1.5497,-3.3515,-.1062;-1.0698,-3.4901,-.9051;1.8479,1.2442,-.2329;3.6752,-2.638,-.5506;4.0464,2.2281,.3297;5.8539,-1.6632,.0526;-5.4737,1.4461,.3368;-6.3473,.169,-.5605;-5.8297,-.1265,1.1291;-.941,-2.8033,1.8762;-1.7253,-2.1526,3.3495;-.1169,-1.5509,2.8475; 0.3288763 0.1023427 0.0915887 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= 1.88D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.69D-07 NBFU= 706 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= 723 722 723 723 723 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54314116401 -1660.54314116 1 1.654574299385e+03 -9.213745427918e+03 3.239610322290e+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. PT1534.200S 2022-05-12T03:03:24.000 -101.55946 -19.18341 -19.17718 -19.16719 -19.11762 -14.40316 -14.40292 -14.33351 -10.33926 -10.25894 -10.24147 -10.23530 -10.23360 -10.22701 -10.21929 -10.21525 -10.21369 -10.19794 -10.19283 -10.19235 -10.19087 -10.18867 -10.18455 -10.18208 -10.18157 -10.18099 -10.17107 -9.47401 -7.23844 -7.22894 -7.22861 -1.13823 -1.09806 -1.09106 -1.05297 -1.03058 -0.91338 -0.90357 -0.87119 -0.86040 -0.82522 -0.80073 -0.78441 -0.76799 -0.76187 -0.73613 -0.73126 -0.70346 -0.68079 -0.64649 -0.64450 -0.62879 -0.61361 -0.60062 -0.58608 -0.57091 -0.55832 -0.55464 -0.53638 -0.52173 -0.51073 -0.49870 -0.49291 -0.48842 -0.48389 -0.47865 -0.47088 -0.46353 -0.45782 -0.45693 -0.45177 -0.44791 -0.43971 -0.43878 -0.43345 -0.43224 -0.41478 -0.40860 -0.40606 -0.39336 -0.39046 -0.38613 -0.37817 -0.37309 -0.36938 -0.36453 -0.35681 -0.35234 -0.33733 -0.32382 -0.32073 -0.31430 -0.31170 -0.30525 -0.28526 -0.27583 -0.27516 -0.26538 -0.26015 -0.25198 -0.22237 -0.04152 -0.03679 -0.03092 -0.02390 0.00184 0.00701 0.01178 0.01310 0.01560 0.02009 0.02204 0.02682 0.03164 0.03448 0.03720 0.03868 0.04074 0.04824 0.05081 0.05443 0.05570 0.05847 0.06009 0.06379 0.06791 0.06973 0.07408 0.07549 0.07831 0.07999 0.09059 0.09503 0.09633 0.09822 0.10027 0.10240 0.10685 0.10725 0.11157 0.11296 0.11834 0.12026 0.12284 0.12458 0.12798 0.13294 0.13381 0.13798 0.13960 0.14282 0.14581 0.14758 0.15023 0.15159 0.15657 0.15732 0.16100 0.16272 0.16791 0.16908 0.17153 0.17224 0.17624 0.17778 0.18092 0.18335 0.18611 0.19037 0.19110 0.19320 0.19418 0.19730 0.19929 0.20326 0.20534 0.20563 0.20958 0.21227 0.21631 0.21696 0.21945 0.22365 0.22393 0.22658 0.22741 0.23015 0.23083 0.23262 0.23767 0.23949 0.24050 0.24498 0.24821 0.24929 0.25410 0.25689 0.25896 0.26271 0.26602 0.26901 0.27223 0.27312 0.27688 0.27928 0.28148 0.28334 0.28895 0.29181 0.29391 0.29824 0.29988 0.30105 0.30577 0.31154 0.31284 0.31540 0.31985 0.32121 0.32233 0.32663 0.33149 0.33351 0.33748 0.33855 0.34355 0.34747 0.35056 0.35283 0.35659 0.36059 0.36466 0.37106 0.37174 0.37575 0.38032 0.38339 0.38723 0.38868 0.39750 0.39864 0.40384 0.41031 0.41675 0.42514 0.42824 0.43503 0.44142 0.45178 0.45622 0.45779 0.45995 0.46083 0.46581 0.47437 0.48786 0.49227 0.49403 0.50304 0.50893 0.51135 0.51597 0.52187 0.53221 0.53350 0.53814 0.54406 0.54687 0.55092 0.55956 0.56046 0.56538 0.57111 0.57729 0.58262 0.58737 0.59069 0.59462 0.59767 0.60483 0.61413 0.61935 0.62179 0.63023 0.63396 0.63625 0.64351 0.65006 0.65479 0.65636 0.66376 0.66673 0.67544 0.68384 0.68847 0.69108 0.69287 0.69711 0.70122 0.70892 0.71000 0.71467 0.72042 0.72410 0.72628 0.72889 0.73264 0.73694 0.74299 0.74949 0.75163 0.75299 0.75832 0.77099 0.77923 0.78094 0.78156 0.78600 0.79281 0.79589 0.80212 0.81545 0.82301 0.82385 0.83403 0.83914 0.84261 0.84557 0.85389 0.85561 0.85880 0.86150 0.86487 0.87171 0.87964 0.88511 0.89559 0.89770 0.90417 0.91188 0.91645 0.91887 0.92511 0.93087 0.94059 0.94206 0.94998 0.95122 0.95886 0.96630 0.97071 0.98546 0.99224 1.00089 1.01075 1.01542 1.02004 1.02451 1.03360 1.04500 1.05446 1.06205 1.06518 1.07207 1.07859 1.07993 1.08817 1.09199 1.09877 1.10256 1.10973 1.11249 1.11957 1.13128 1.13594 1.14396 1.14881 1.15804 1.15921 1.17807 1.18734 1.19482 1.19799 1.21157 1.21617 1.22764 1.23848 1.24445 1.25771 1.26332 1.28619 1.29044 1.29353 1.30522 1.31441 1.31886 1.33189 1.34499 1.35981 1.36880 1.38384 1.38727 1.39928 1.42146 1.43056 1.44341 1.44399 1.45580 1.45683 1.46917 1.47400 1.48782 1.49443 1.50944 1.51860 1.52102 1.52509 1.53196 1.53945 1.55189 1.55546 1.56971 1.57445 1.57572 1.57610 1.58329 1.58837 1.59250 1.59909 1.60291 1.60821 1.61527 1.61856 1.62989 1.64116 1.64638 1.65530 1.66169 1.66761 1.68448 1.69476 1.69630 1.70513 1.70813 1.72267 1.72783 1.74030 1.74626 1.75325 1.76199 1.76431 1.77077 1.77643 1.78083 1.78282 1.79542 1.80242 1.80946 1.81936 1.82277 1.83414 1.84604 1.84996 1.86267 1.86421 1.88135 1.89523 1.90225 1.90802 1.91584 1.91822 1.92099 1.92201 1.93327 1.93991 1.94766 1.95042 1.95379 1.96185 1.97038 1.97815 1.98399 1.99567 2.00331 2.00951 2.01682 2.02523 2.02863 2.04948 2.05681 2.06146 2.06782 2.07729 2.08302 2.09233 2.10828 2.11123 2.12072 2.13624 2.14223 2.16005 2.16520 2.18009 2.19586 2.20533 2.21318 2.23303 2.24527 2.25334 2.26462 2.27604 2.28511 2.28877 2.30460 2.32338 2.36271 2.38427 2.39482 2.39759 2.41205 2.41985 2.43139 2.43831 2.44954 2.46060 2.47634 2.47790 2.49224 2.51215 2.52062 2.52632 2.52906 2.53653 2.54687 2.55622 2.56195 2.57318 2.58742 2.59789 2.60211 2.61647 2.63240 2.63959 2.65122 2.65736 2.66648 2.67445 2.67871 2.68314 2.70019 2.70557 2.71452 2.72247 2.72502 2.73612 2.75437 2.75540 2.76179 2.76556 2.77474 2.78430 2.78884 2.79706 2.79877 2.80169 2.81337 2.82284 2.82907 2.83698 2.84174 2.84480 2.85311 2.86653 2.87968 2.88561 2.89205 2.90308 2.90687 2.91686 2.91784 2.92512 2.93493 2.94051 2.95016 2.95341 2.98480 2.99150 3.02232 3.03248 3.04405 3.05098 3.06608 3.07681 3.07880 3.09543 3.11964 3.12589 3.13587 3.16041 3.17408 3.18899 3.19346 3.20524 3.21810 3.21901 3.23200 3.24860 3.29161 3.32866 3.33872 3.35242 3.36101 3.38158 3.38627 3.40019 3.41834 3.44336 3.44521 3.48117 3.51174 3.53143 3.54230 3.56630 3.57012 3.59973 3.61914 3.61984 3.72527 3.74024 3.76774 3.80221 3.80850 3.81055 3.82269 3.85694 3.89007 3.89038 3.91917 3.95284 3.97703 3.99509 4.03979 4.04503 4.05282 4.06827 4.08698 4.12250 4.12554 4.14036 4.15456 4.16930 4.19011 4.19250 4.23031 4.30738 4.35835 4.56148 4.66536 4.84039 4.85194 4.92461 5.11542 5.13355 5.13635 5.16538 5.19217 5.23488 5.37825 5.41419 5.46312 5.48205 5.62948 5.81112 5.85370 5.88799 9.77174 23.56557 23.64447 23.80588 23.86855 23.87939 23.91516 23.92734 23.95123 23.96128 23.96215 23.97990 23.99224 24.03488 24.07915 24.09310 24.09465 24.17192 24.18828 24.19443 25.82616 26.11729 26.57138 35.55100 35.56125 35.64017 49.92595 49.93917 49.98646 50.04000 215.76239 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 0.336656 -0.054416 0.046771 -0.041486 -0.365790 0.235241 -0.071766 -0.018052 0.237192 -1.051809 -0.489592 0.109191 0.400932 -0.259942 -0.233068 -0.369246 -0.177209 0.067238 -0.469942 -0.331764 -0.134545 0.246009 -0.382338 -0.640194 0.590151 -0.238027 -0.271056 0.216485 0.187557 0.158643 0.174609 0.168743 0.170248 0.188153 0.175999 0.208926 0.172351 0.185190 0.189144 0.185164 0.193903 0.186380 0.188393 0.187692 0.193277 -0.00000 1.0972 2.5565 1.6700 3.2447 -174.1735 -146.8156 -157.7498 -31.3443 -2.0678 -2.5233 -14.5938 12.7640 1.8298 -31.3443 -2.0678 -2.5233 -193.7611 0.9573 24.5331 59.3459 14.9711 -8.5862 -40.6109 9.7171 10.4022 -10.9353 -11273.5946 -2737.1250 -1318.9827 -571.9834 -57.6135 -64.0514 35.2435 -6.7659 -72.6194 -2418.0594 -2135.3828 -708.8400 60.4786 3.2687 -16.8330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2022-05-12T00:00:00.000 0 Wavefunction pyraclostrobinCONF73 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5431412 RMSD=3.246e-09 Dipole=-0.6158985,0.936016,-0.6117084 Quadrupole=-18.7566841,17.2096159,1.5470682,17.9659817,-0.9464615,2.2136089 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.7180211537 -0.2451033416 -0.6115156352 0 2.0446858444 -0.6818680156 1.7882641312 0 4.3312567156 0.5799061069 0.3862984814 0 1.7682139174 -0.4729361679 -1.745722221 0 3.7585209599 -1.4525031924 -1.2479626734 0 -1.0724526901 -1.6215138394 0.6797873134 0 3.2288593679 0.6412769328 -0.4750827757 0 -0.2475831896 -0.6803918548 1.2388431929 0 1.6353059376 1.6796818366 1.1006944031 0 2.257418328 1.6453690803 -0.1563886793 0 1.9461802054 0.6984669126 2.2083640437 0 0.7110467967 2.6986464617 1.3448039056 0 1.9569979672 2.5931643775 -1.1337948428 0 0.9285966806 -1.2801977298 1.3149734171 0 -2.4164894949 -1.2979068217 0.3799711503 0 0.405005161 3.6487413168 0.3726731303 0 1.0237597813 3.5930535658 -0.8751589259 0 -0.4034438306 -2.7836918871 0.422734435 0 0.8980138379 -2.6088649641 0.8274250999 0 -2.7846684094 0.0391559718 0.2029207612 0 -3.3733077964 -2.3097115896 0.2596504125 0 2.9754335746 -0.5184742104 -1.1606194055 0 -4.1041215912 0.3639037655 -0.0955322221 0 -4.6902100002 -1.9884884546 -0.0537910087 0 -5.0428661649 -0.6541191513 -0.2256938657 0 5.4154474373 1.3788712841 -0.1342722484 0 1.4155528091 -1.6084740664 -2.5727733426 0 2.9274646677 0.9058741386 2.6338485798 0 1.1952079861 0.7822261584 2.9961570963 0 0.211102237 2.7324437755 2.3066920157 0 2.4581593243 2.5333768117 -2.0922565396 0 -0.3211316961 4.4241754648 0.5878651565 0 0.7894891068 4.3249506518 -1.6391370662 0 -0.8860393081 -3.6255576923 -0.0459211136 0 1.7160937324 -3.3058803224 0.7577337136 0 -2.042859411 0.8211339109 0.2922304307 0 -3.1059735549 -3.3460238725 0.4212044672 0 -4.3895647755 1.398856029 -0.2343616532 0 -5.4316369196 -2.7715332479 -0.1462598482 0 5.1075916525 2.4228562065 -0.2337473472 0 6.209571207 1.292645668 0.607513105 0 5.7497036455 0.9836707292 -1.0963434568 0 1.4487642994 -2.5272981581 -1.9892943981 0 2.0904700102 -1.6730391514 -3.4271750175 0 0.3997218762 -1.4085606278 -2.9052822679 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:-6.718,-.2451,-.6115;2.0447,-.6819,1.7883;4.3313,.5799,.3863;1.7682,-.4729,-1.7457;3.7585,-1.4525,-1.248;-1.0725,-1.6215,.6798;3.2289,.6413,-.4751;-.2476,-.6804,1.2388;1.6353,1.6797,1.1007;2.2574,1.6454,-.1564;1.9462,.6985,2.2084;.711,2.6986,1.3448;1.957,2.5932,-1.1338;.9286,-1.2802,1.315;-2.4165,-1.2979,.38;.405,3.6487,.3727;1.0238,3.5931,-.8752;-.4034,-2.7837,.4227;.898,-2.6089,.8274;-2.7847,.0392,.2029;-3.3733,-2.3097,.2596;2.9754,-.5185,-1.1606;-4.1041,.3639,-.0955;-4.6902,-1.9885,-.0538;-5.0429,-.6541,-.2257;5.4154,1.3789,-.1343;1.4156,-1.6085,-2.5728;2.9275,.9059,2.6338;1.1952,.7822,2.9962;.2111,2.7324,2.3067;2.4582,2.5334,-2.0923;-.3211,4.4242,.5879;.7895,4.325,-1.6391;-.886,-3.6256,-.0459;1.7161,-3.3059,.7577;-2.0429,.8211,.2922;-3.106,-3.346,.4212;-4.3896,1.3989,-.2344;-5.4316,-2.7715,-.1463;5.1076,2.4229,-.2337;6.2096,1.2926,.6075;5.7497,.9837,-1.0963;1.4488,-2.5273,-1.9893;2.0905,-1.673,-3.4272;.3997,-1.4086,-2.9053; 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 CONF73 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 2659.0537954140 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 -0.0526522335 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.095864 0.000000 11.124874 2.964117 0.000000 8.564725 3.550936 3.496166 0.000000 10.565075 3.570684 2.670117 2.273464 0.000000 5.952681 3.439216 5.842299 3.907904 5.204142 0.000000 9.987228 2.876755 1.400366 2.233715 2.293861 4.995521 0.000000 6.743877 2.357194 4.825035 3.607507 4.777994 1.370644 4.095119 0.000000 8.741541 2.493444 2.998002 3.571207 4.453629 4.290339 2.469974 3.022301 0.000000 9.183656 3.040224 2.393852 2.693050 3.611323 4.739172 1.432992 3.692001 1.403018 0.000000 9.160264 1.446206 3.003759 4.127791 4.456169 4.102560 2.974798 2.766554 1.512071 2.566232 0.000000 8.227023 3.661028 4.302756 4.552789 5.765551 4.720901 3.726142 3.513986 1.397188 2.398799 2.504398 0.000000 9.142456 4.389983 3.464246 3.132262 4.430118 5.498196 2.421032 4.604971 2.435339 1.394235 3.841877 2.776143 0.000000 7.953210 1.351909 3.987545 3.274826 3.821885 2.127007 3.491071 1.322483 3.050613 3.534065 2.397652 3.984899 4.696489 0.000000 4.538129 4.718567 7.004163 4.765595 6.387865 1.414583 6.030051 2.413118 5.079618 5.549412 5.134337 5.165736 6.046430 3.473348 0.000000 8.177295 4.842172 4.983311 4.830545 6.316267 5.482043 4.211613 4.462904 2.433280 2.779360 3.801197 1.393334 2.406734 5.045445 5.694753 0.000000 8.645006 5.139170 4.648642 4.224259 5.751134 5.831267 3.706145 4.934334 2.817619 2.414957 4.328696 2.413708 1.391979 5.343624 6.110005 1.393931 0.000000 6.883894 3.503666 5.807969 3.841600 4.678167 1.365396 5.072486 2.261459 4.953568 5.199245 4.564497 5.669950 6.074953 2.197935 2.502347 6.483232 6.662156 0.000000 8.103204 2.439546 4.706380 3.455507 3.718455 2.208936 4.206280 2.280497 4.360035 4.573224 3.734179 5.335946 5.659412 1.415625 3.592319 6.293448 6.432604 1.374093 0.000000 4.026832 5.133795 7.138797 4.978773 6.866108 2.432470 6.081509 2.833317 4.799322 5.303929 5.180485 4.538371 5.549159 4.094593 1.398084 4.819952 5.319452 3.699597 4.578665 0.000000 4.025996 5.860136 8.229596 5.816400 7.339665 2.438045 7.268891 3.658368 6.458237 6.893535 6.414326 6.553103 7.375096 4.547525 1.397758 7.056315 7.447458 3.011867 4.319265 2.422167 0.000000 9.712843 3.096595 2.331877 1.342311 1.221992 4.581395 1.370842 4.021377 3.426569 2.491233 3.726977 4.664168 3.274176 3.301261 5.661605 5.130670 4.560173 4.365207 3.554958 5.945500 6.747756 0.000000 2.733057 6.515379 8.451889 6.156927 8.151600 3.705944 7.348034 4.212363 6.008599 6.489611 6.482748 5.541790 6.541006 5.479128 2.415744 5.598357 6.109860 4.885793 5.891567 1.391220 2.794363 7.213397 0.000000 2.731752 7.103467 9.390271 6.846223 8.549525 3.709579 8.354927 4.808217 7.402733 7.841236 7.508578 7.286898 8.145141 5.826335 2.415545 7.610614 8.029801 4.385862 5.691191 2.794339 1.391280 7.883407 2.424663 0.000000 1.767002 7.368188 9.474784 6.980983 8.896452 4.185682 8.376257 5.014010 7.197494 7.654189 7.523357 6.842150 7.769659 6.198709 2.771127 6.967923 7.433992 5.145851 6.342251 2.400791 2.400827 8.073761 1.390882 1.390848 0.000000 12.250964 4.393726 1.443887 4.396393 3.464447 7.194293 2.332673 6.180285 3.988120 3.169331 4.241074 5.104984 3.799266 5.413205 8.292697 5.523933 4.973775 7.176119 6.101976 8.315674 9.539551 3.256835 9.573602 10.652225 10.654470 0.000000 8.477048 4.502561 4.695364 1.448389 2.696099 4.095057 3.570681 4.260960 4.935041 4.139462 5.335055 5.864727 4.474102 3.931853 4.847649 6.110252 5.485552 3.696343 3.581896 5.297265 5.607811 2.369706 6.363474 6.615892 6.937633 5.556049 0.000000 10.241706 2.003806 2.669901 4.735570 4.617473 5.119119 3.134694 3.813556 2.149189 2.963316 1.089483 3.128606 4.240742 3.242501 6.204390 4.358788 4.812293 5.440301 4.442435 6.268100 7.461672 4.053277 7.562173 8.580776 8.610269 3.751837 5.976348 0.000000 8.757277 2.079469 4.084984 4.938541 5.438487 4.035569 4.025557 2.703525 2.142870 3.436837 1.091601 2.575664 4.573437 2.674145 4.920949 3.965350 4.787195 4.679099 4.036239 4.918713 6.157912 4.705297 6.149507 7.184510 7.166378 5.288288 6.064403 1.774055 0.000000 8.086685 3.910028 5.029613 5.396399 6.537089 4.821958 4.606312 3.605293 2.142684 3.381702 2.675299 1.084581 3.860635 4.195187 5.182684 2.148867 3.394884 5.861290 5.584770 4.544700 6.516265 5.498386 5.477392 7.202912 6.744329 5.905563 6.641043 3.289683 2.290671 0.000000 9.701280 5.056402 3.669847 3.103873 4.276799 6.116581 2.605623 5.361490 3.405997 2.139261 4.703653 3.859158 1.083229 5.337802 6.674792 3.396374 2.159107 6.541038 6.115656 6.243094 7.936812 3.232540 7.194237 8.700678 8.361194 3.729898 4.298006 5.020466 5.527525 4.943647 0.000000 8.010048 5.754106 6.038522 5.813149 7.385742 6.092889 5.295528 5.146435 3.409236 3.863237 4.652701 2.148441 3.392136 5.884758 6.097210 1.083919 2.154051 7.210229 7.141944 5.044362 7.400590 6.193087 5.591409 7.786066 6.981814 6.534807 7.028412 5.207482 4.622007 2.469736 4.299143 0.000000 8.848961 6.196033 5.538219 4.897855 6.507468 6.648660 4.568917 5.866152 3.901222 3.396103 5.412262 3.399253 2.148844 6.337492 6.780238 2.156958 1.083614 7.497146 7.360265 5.876718 8.059343 5.335363 6.482286 8.508815 7.797777 5.687134 6.038970 5.875324 5.848201 4.294203 2.489882 2.490555 0.000000 6.764568 4.540781 6.715126 4.457960 5.266784 2.139531 5.943269 3.276011 5.984770 6.138094 5.639189 6.669360 6.923788 3.262767 2.818088 7.399827 7.512877 1.077624 2.231422 4.134833 2.830429 5.080108 5.125848 4.141470 5.112825 8.047413 3.968745 6.500604 5.745815 6.867510 7.300933 8.094381 8.279874 0.000000 9.076205 2.838205 4.698551 3.780950 3.410181 3.258705 4.403220 3.313711 4.997997 5.063943 4.265216 6.116299 6.199568 2.243671 4.610087 7.087594 7.123268 2.208471 1.077006 5.635064 5.209841 3.610491 6.933274 6.590510 7.326835 6.035544 3.750172 4.767190 4.689827 6.412927 6.539880 7.995805 8.051905 2.742107 0.000000 4.879627 4.604906 6.379373 4.511336 6.418538 2.656768 5.330304 2.524613 3.862592 4.401478 4.427082 3.495277 4.601358 3.780364 2.153516 3.740839 4.295403 3.962257 4.549732 1.081548 3.401962 5.393384 2.146677 3.875845 3.382995 7.491283 5.106061 5.494950 4.218746 3.576521 5.373707 4.004205 4.901950 4.607130 5.601667 0.000000 4.871253 5.957841 8.409907 6.058705 7.313879 2.678807 7.538701 3.993059 6.942561 7.349394 6.713874 7.208378 7.957742 4.619980 2.161451 7.826626 8.178389 2.760414 4.091495 3.407393 1.082363 6.890625 3.876452 2.139703 3.378814 9.759498 5.694487 7.705635 6.494074 7.176756 8.476108 8.255854 8.846665 2.285706 4.833963 4.302563 0.000000 2.875162 7.058329 8.781152 6.611056 8.691889 4.578377 7.659782 4.863087 6.177403 6.652010 6.826355 5.495403 6.520292 6.153098 3.397493 5.330889 5.876156 5.815036 6.719204 2.148416 3.876893 7.666636 1.082533 3.405451 2.154434 9.805543 6.943457 7.874553 6.481217 5.422319 7.185418 5.136221 6.112121 6.128208 7.771606 2.473477 4.958957 0.000000 2.872994 8.000280 10.335853 7.725262 9.349470 4.583381 9.314483 5.758975 8.444518 8.867395 8.486303 8.359348 9.184069 6.694166 3.397000 8.692273 9.094581 5.060299 6.406169 3.876641 2.148200 8.762650 3.405266 1.082323 2.154274 11.614011 7.356948 9.546041 8.149789 8.255376 9.704528 8.856321 9.554642 4.626217 7.224457 4.958159 2.461862 4.299514 0.000000 12.128719 4.807207 2.093709 4.671523 4.226942 7.442071 2.600366 6.362120 3.793390 2.955327 4.351086 4.679476 3.281056 5.794406 8.416206 4.897434 4.296330 7.609903 6.645664 8.255936 9.724520 3.749215 9.440024 10.746593 10.606585 1.092966 5.945908 3.908618 5.332044 5.524969 3.238173 5.843917 4.923321 8.517171 6.730803 7.346504 10.058409 9.552202 11.750093 0.000000 13.075678 4.758061 2.021138 5.327349 4.121441 7.843814 3.237428 6.781320 4.617026 4.040727 4.592633 5.723129 4.775760 5.916816 9.009532 6.268917 5.863688 7.770627 6.594148 9.090175 10.243513 4.106835 10.379263 11.402122 11.449955 1.090098 6.443084 3.876577 5.577633 6.398582 4.785526 7.242717 6.604514 8.658140 6.431201 8.271900 10.408234 10.633048 12.353277 1.788702 0.000000 12.537508 4.982182 2.091230 4.289016 3.150038 7.515547 2.618751 6.647530 4.715896 3.676604 5.046704 5.855630 4.120253 5.846591 8.606498 6.150318 5.402994 7.373048 6.336094 8.684221 9.793591 3.155494 9.923891 10.904698 10.950797 1.092470 5.261551 4.678185 6.126383 6.731639 3.771962 7.178348 6.005206 8.147482 6.173156 7.916981 9.973576 10.184309 11.833283 1.796562 1.791667 0.000000 8.590871 4.246255 4.858696 2.093270 2.653249 3.781663 3.937187 4.087729 5.223170 4.628673 5.317266 6.242671 5.216255 3.569877 4.697341 6.694161 6.235434 3.051933 2.871217 5.414282 5.325174 2.655710 6.540636 6.459373 6.982861 5.868036 1.088939 5.945307 5.989321 6.903057 5.161387 7.622156 6.892791 3.230198 2.867720 5.348718 5.217897 7.251246 7.127156 6.401015 6.633300 5.623375 0.000000 9.357161 5.308985 4.963816 2.090784 2.753179 5.184002 3.920056 5.312586 5.652390 4.662376 6.115894 6.617116 4.845400 4.898188 5.911664 6.752850 5.948310 4.719635 4.516563 6.314759 6.622001 2.693224 7.322701 7.580030 7.884933 5.586845 1.090726 6.639831 6.934625 7.471113 4.428446 7.688459 6.392614 4.909665 4.507748 6.094201 6.679216 7.849933 8.279685 6.006443 6.483902 5.087325 1.791381 0.000000 7.568174 5.026268 5.499588 2.023053 3.745687 3.881414 4.255787 4.257113 5.206895 4.509317 5.742863 5.918556 4.645114 4.255202 4.328531 6.026717 5.433872 3.689411 3.952484 4.679439 5.006458 3.235799 5.596511 5.862996 6.113194 6.372266 1.087401 6.513683 6.345024 6.659442 4.520735 6.836850 5.884573 3.839818 4.330167 4.600199 5.206648 6.160574 6.593531 6.631809 7.306887 6.133297 1.786364 1.789120 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:6.6442,1.0358,.6399;-1.8909,-.9299,-1.8142;-4.3675,-.1871,-.3648;-1.6423,-.8367,1.7268;-3.4151,-2.149,1.1759;1.3525,-1.3167,-.7374;-3.2923,.0406,.5032;.3627,-.5227,-1.2557;-1.9298,1.4321,-1.0161;-2.5286,1.2231,.2354;-2.0557,.4623,-2.1694;-1.2149,2.6169,-1.2088;-2.4073,2.1642,1.257;-.68,-1.3289,-1.3645;2.613,-.7603,-.4173;-1.0885,3.5615,-.1924;-1.68,3.3327,1.0489;.9152,-2.5946,-.5373;-.3978,-2.6492,-.9389;2.7239,.6125,-.1769;3.7436,-1.5785,-.34;-2.8221,-1.0813,1.1352;3.9601,1.1655,.1418;4.978,-1.0302,-.0065;5.0742,.3373,.2286;-5.5802,.3686,.1878;-1.0785,-1.9227,2.5018;-3.0605,.5009,-2.5889;-1.3376,.7222,-2.9493;-.7347,2.7887,-2.166;-2.8838,1.9669,2.2095;-.5222,4.4688,-.3684;-1.5841,4.0594,1.847;1.5497,-3.3515,-.1062;-1.0698,-3.4901,-.9051;1.8479,1.2442,-.2329;3.6752,-2.638,-.5506;4.0464,2.2281,.3297;5.8539,-1.6632,.0526;-5.4737,1.4461,.3368;-6.3473,.169,-.5605;-5.8297,-.1265,1.1291;-.941,-2.8033,1.8762;-1.7253,-2.1526,3.3495;-.1169,-1.5509,2.8475; 0.3288763 0.1023427 0.0915887 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= 1.88D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 9.69D-07 NBFU= 706 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= 723 722 723 723 723 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54314116401 -1660.54314116 1 1.654574299385e+03 -9.213745427918e+03 3.239610322290e+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 4.3635 284.14 0.3026 0.000 101 102 0.66889 101 103 0.20175 -1660.38278470 2 Singlet-A 4.4576 278.14 0.1693 0.000 101 102 -0.16781 101 103 0.59969 101 104 -0.30468 3 Singlet-A 4.5170 274.48 0.0889 0.000 97 102 0.12526 101 102 -0.11391 101 103 0.29873 101 104 0.60093 4 Singlet-A 4.8233 257.05 0.0154 0.000 101 105 0.69603 5 Singlet-A 5.0273 246.62 0.0395 0.000 98 103 0.16714 98 105 -0.11169 99 102 0.18617 99 103 0.35742 100 102 0.33823 100 103 0.24153 100 105 0.30945 6 Singlet-A 5.1362 241.39 0.0547 0.000 95 103 0.15964 99 102 -0.18185 99 103 -0.16754 100 102 0.29158 100 103 0.42417 100 105 -0.29860 7 Singlet-A 5.2342 236.87 0.0302 0.000 99 102 -0.18129 100 102 0.51560 100 103 -0.41703 8 Singlet-A 5.4154 228.95 0.0056 0.000 98 102 -0.11593 99 102 0.18546 100 104 -0.10948 101 106 0.57528 101 107 -0.20170 101 108 -0.14283 9 Singlet-A 5.4174 228.86 0.0062 0.000 98 102 -0.26026 99 102 0.52544 99 103 -0.12497 100 102 0.13268 100 105 -0.15487 101 106 -0.22820 101 107 0.10374 10 Singlet-A 5.4498 227.50 0.0301 0.000 96 102 -0.11487 97 102 -0.17180 97 104 0.11880 98 103 -0.16738 98 104 0.18925 99 102 0.10889 99 103 0.12511 99 104 -0.19761 100 104 0.50939 101 106 0.12022 PT66705.399S 2022-05-12T04:14:05.000 -101.55946 -19.18341 -19.17718 -19.16719 -19.11762 -14.40316 -14.40292 -14.33351 -10.33926 -10.25894 -10.24147 -10.23530 -10.23360 -10.22701 -10.21929 -10.21525 -10.21369 -10.19794 -10.19283 -10.19235 -10.19087 -10.18867 -10.18455 -10.18208 -10.18157 -10.18099 -10.17107 -9.47401 -7.23844 -7.22894 -7.22861 -1.13823 -1.09806 -1.09106 -1.05297 -1.03058 -0.91338 -0.90357 -0.87119 -0.86040 -0.82522 -0.80073 -0.78441 -0.76799 -0.76187 -0.73613 -0.73126 -0.70346 -0.68079 -0.64649 -0.64450 -0.62879 -0.61361 -0.60062 -0.58608 -0.57091 -0.55832 -0.55464 -0.53638 -0.52173 -0.51073 -0.49870 -0.49291 -0.48842 -0.48389 -0.47865 -0.47088 -0.46353 -0.45782 -0.45693 -0.45177 -0.44791 -0.43971 -0.43878 -0.43345 -0.43224 -0.41478 -0.40860 -0.40606 -0.39336 -0.39046 -0.38613 -0.37817 -0.37309 -0.36938 -0.36453 -0.35681 -0.35234 -0.33733 -0.32382 -0.32073 -0.31430 -0.31170 -0.30525 -0.28526 -0.27583 -0.27516 -0.26538 -0.26015 -0.25198 -0.22237 -0.04152 -0.03679 -0.03092 -0.02390 0.00184 0.00701 0.01178 0.01310 0.01560 0.02009 0.02204 0.02682 0.03164 0.03448 0.03720 0.03868 0.04074 0.04824 0.05081 0.05443 0.05570 0.05847 0.06009 0.06379 0.06791 0.06973 0.07408 0.07549 0.07831 0.07999 0.09059 0.09503 0.09633 0.09822 0.10027 0.10240 0.10685 0.10725 0.11157 0.11296 0.11834 0.12026 0.12284 0.12458 0.12798 0.13294 0.13381 0.13798 0.13960 0.14282 0.14581 0.14758 0.15023 0.15159 0.15657 0.15732 0.16100 0.16272 0.16791 0.16908 0.17153 0.17224 0.17624 0.17778 0.18092 0.18335 0.18611 0.19037 0.19110 0.19320 0.19418 0.19730 0.19929 0.20326 0.20534 0.20563 0.20958 0.21227 0.21631 0.21696 0.21945 0.22365 0.22393 0.22658 0.22741 0.23015 0.23083 0.23262 0.23767 0.23949 0.24050 0.24498 0.24821 0.24929 0.25410 0.25689 0.25896 0.26271 0.26602 0.26901 0.27223 0.27312 0.27688 0.27928 0.28148 0.28334 0.28895 0.29181 0.29391 0.29824 0.29988 0.30105 0.30577 0.31154 0.31284 0.31540 0.31985 0.32121 0.32233 0.32663 0.33149 0.33351 0.33748 0.33855 0.34355 0.34747 0.35056 0.35283 0.35659 0.36059 0.36466 0.37106 0.37174 0.37575 0.38032 0.38339 0.38723 0.38868 0.39750 0.39864 0.40384 0.41031 0.41675 0.42514 0.42824 0.43503 0.44142 0.45178 0.45622 0.45779 0.45995 0.46083 0.46581 0.47437 0.48786 0.49227 0.49403 0.50304 0.50893 0.51135 0.51597 0.52187 0.53221 0.53350 0.53814 0.54406 0.54687 0.55092 0.55956 0.56046 0.56538 0.57111 0.57729 0.58262 0.58737 0.59069 0.59462 0.59767 0.60483 0.61413 0.61935 0.62179 0.63023 0.63396 0.63625 0.64351 0.65006 0.65479 0.65636 0.66376 0.66673 0.67544 0.68384 0.68847 0.69108 0.69287 0.69711 0.70122 0.70892 0.71000 0.71467 0.72042 0.72410 0.72628 0.72889 0.73264 0.73694 0.74299 0.74949 0.75163 0.75299 0.75832 0.77099 0.77923 0.78094 0.78156 0.78600 0.79281 0.79589 0.80212 0.81545 0.82301 0.82385 0.83403 0.83914 0.84261 0.84557 0.85389 0.85561 0.85880 0.86150 0.86487 0.87171 0.87964 0.88511 0.89559 0.89770 0.90417 0.91188 0.91645 0.91887 0.92511 0.93087 0.94059 0.94206 0.94998 0.95122 0.95886 0.96630 0.97071 0.98546 0.99224 1.00089 1.01075 1.01542 1.02004 1.02451 1.03360 1.04500 1.05446 1.06205 1.06518 1.07207 1.07859 1.07993 1.08817 1.09199 1.09877 1.10256 1.10973 1.11249 1.11957 1.13128 1.13594 1.14396 1.14881 1.15804 1.15921 1.17807 1.18734 1.19482 1.19799 1.21157 1.21617 1.22764 1.23848 1.24445 1.25771 1.26332 1.28619 1.29044 1.29353 1.30522 1.31441 1.31886 1.33189 1.34499 1.35981 1.36880 1.38384 1.38727 1.39928 1.42146 1.43056 1.44341 1.44399 1.45580 1.45683 1.46917 1.47400 1.48782 1.49443 1.50944 1.51860 1.52102 1.52509 1.53196 1.53945 1.55189 1.55546 1.56971 1.57445 1.57572 1.57610 1.58329 1.58837 1.59250 1.59909 1.60291 1.60821 1.61527 1.61856 1.62989 1.64116 1.64638 1.65530 1.66169 1.66761 1.68448 1.69476 1.69630 1.70513 1.70813 1.72267 1.72783 1.74030 1.74626 1.75325 1.76199 1.76431 1.77077 1.77643 1.78083 1.78282 1.79542 1.80242 1.80946 1.81936 1.82277 1.83414 1.84604 1.84996 1.86267 1.86421 1.88135 1.89523 1.90225 1.90802 1.91584 1.91822 1.92099 1.92201 1.93327 1.93991 1.94766 1.95042 1.95379 1.96185 1.97038 1.97815 1.98399 1.99567 2.00331 2.00951 2.01682 2.02523 2.02863 2.04948 2.05681 2.06146 2.06782 2.07729 2.08302 2.09233 2.10828 2.11123 2.12072 2.13624 2.14223 2.16005 2.16520 2.18009 2.19586 2.20533 2.21318 2.23303 2.24527 2.25334 2.26462 2.27604 2.28511 2.28877 2.30460 2.32338 2.36271 2.38427 2.39482 2.39759 2.41205 2.41985 2.43139 2.43831 2.44954 2.46060 2.47634 2.47790 2.49224 2.51215 2.52062 2.52632 2.52906 2.53653 2.54687 2.55622 2.56195 2.57318 2.58742 2.59789 2.60211 2.61647 2.63240 2.63959 2.65122 2.65736 2.66648 2.67445 2.67871 2.68314 2.70019 2.70557 2.71452 2.72247 2.72502 2.73612 2.75437 2.75540 2.76179 2.76556 2.77474 2.78430 2.78884 2.79706 2.79877 2.80169 2.81337 2.82284 2.82907 2.83698 2.84174 2.84480 2.85311 2.86653 2.87968 2.88561 2.89205 2.90308 2.90687 2.91686 2.91784 2.92512 2.93493 2.94051 2.95016 2.95341 2.98480 2.99150 3.02232 3.03248 3.04405 3.05098 3.06608 3.07681 3.07880 3.09543 3.11964 3.12589 3.13587 3.16041 3.17408 3.18899 3.19346 3.20524 3.21810 3.21901 3.23200 3.24860 3.29161 3.32866 3.33872 3.35242 3.36101 3.38158 3.38627 3.40019 3.41834 3.44336 3.44521 3.48117 3.51174 3.53143 3.54230 3.56630 3.57012 3.59973 3.61914 3.61984 3.72527 3.74024 3.76774 3.80221 3.80850 3.81055 3.82269 3.85694 3.89007 3.89038 3.91917 3.95284 3.97703 3.99509 4.03979 4.04503 4.05282 4.06827 4.08698 4.12250 4.12554 4.14036 4.15456 4.16930 4.19011 4.19250 4.23031 4.30738 4.35835 4.56148 4.66536 4.84039 4.85194 4.92461 5.11542 5.13355 5.13635 5.16538 5.19217 5.23488 5.37825 5.41419 5.46312 5.48205 5.62948 5.81112 5.85370 5.88799 9.77174 23.56557 23.64447 23.80588 23.86855 23.87939 23.91516 23.92734 23.95123 23.96128 23.96215 23.97990 23.99224 24.03488 24.07915 24.09310 24.09465 24.17192 24.18828 24.19443 25.82616 26.11729 26.57138 35.55100 35.56125 35.64017 49.92595 49.93917 49.98646 50.04000 215.76239 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 0.336656 -0.054416 0.046771 -0.041486 -0.365790 0.235241 -0.071766 -0.018052 0.237192 -1.051809 -0.489592 0.109191 0.400932 -0.259942 -0.233068 -0.369246 -0.177209 0.067238 -0.469942 -0.331764 -0.134545 0.246009 -0.382338 -0.640194 0.590151 -0.238027 -0.271056 0.216485 0.187557 0.158643 0.174609 0.168743 0.170248 0.188153 0.175999 0.208926 0.172351 0.185190 0.189144 0.185164 0.193903 0.186380 0.188393 0.187692 0.193277 -0.00000 1.0972 2.5565 1.6700 3.2447 -174.1735 -146.8156 -157.7498 -31.3443 -2.0678 -2.5233 -14.5938 12.7640 1.8298 -31.3443 -2.0678 -2.5233 -193.7611 0.9573 24.5331 59.3459 14.9711 -8.5862 -40.6109 9.7171 10.4022 -10.9353 -11273.5946 -2737.1250 -1318.9827 -571.9834 -57.6135 -64.0514 35.2435 -6.7659 -72.6194 -2418.0594 -2135.3828 -708.8400 60.4786 3.2687 -16.8330 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2022-05-12T00:00:00.000 0 Electronic spectrum pyraclostrobin CONF73 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.5431412 RMSD=3.274e-09 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.7180211537 -0.2451033416 -0.6115156352 0 2.0446858444 -0.6818680156 1.7882641312 0 4.3312567156 0.5799061069 0.3862984814 0 1.7682139174 -0.4729361679 -1.745722221 0 3.7585209599 -1.4525031924 -1.2479626734 0 -1.0724526901 -1.6215138394 0.6797873134 0 3.2288593679 0.6412769328 -0.4750827757 0 -0.2475831896 -0.6803918548 1.2388431929 0 1.6353059376 1.6796818366 1.1006944031 0 2.257418328 1.6453690803 -0.1563886793 0 1.9461802054 0.6984669126 2.2083640437 0 0.7110467967 2.6986464617 1.3448039056 0 1.9569979672 2.5931643775 -1.1337948428 0 0.9285966806 -1.2801977298 1.3149734171 0 -2.4164894949 -1.2979068217 0.3799711503 0 0.405005161 3.6487413168 0.3726731303 0 1.0237597813 3.5930535658 -0.8751589259 0 -0.4034438306 -2.7836918871 0.422734435 0 0.8980138379 -2.6088649641 0.8274250999 0 -2.7846684094 0.0391559718 0.2029207612 0 -3.3733077964 -2.3097115896 0.2596504125 0 2.9754335746 -0.5184742104 -1.1606194055 0 -4.1041215912 0.3639037655 -0.0955322221 0 -4.6902100002 -1.9884884546 -0.0537910087 0 -5.0428661649 -0.6541191513 -0.2256938657 0 5.4154474373 1.3788712841 -0.1342722484 0 1.4155528091 -1.6084740664 -2.5727733426 0 2.9274646677 0.9058741386 2.6338485798 0 1.1952079861 0.7822261584 2.9961570963 0 0.211102237 2.7324437755 2.3066920157 0 2.4581593243 2.5333768117 -2.0922565396 0 -0.3211316961 4.4241754648 0.5878651565 0 0.7894891068 4.3249506518 -1.6391370662 0 -0.8860393081 -3.6255576923 -0.0459211136 0 1.7160937324 -3.3058803224 0.7577337136 0 -2.042859411 0.8211339109 0.2922304307 0 -3.1059735549 -3.3460238725 0.4212044672 0 -4.3895647755 1.398856029 -0.2343616532 0 -5.4316369196 -2.7715332479 -0.1462598482 0 5.1075916525 2.4228562065 -0.2337473472 0 6.209571207 1.292645668 0.607513105 0 5.7497036455 0.9836707292 -1.0963434568 0 1.4487642994 -2.5272981581 -1.9892943981 0 2.0904700102 -1.6730391514 -3.4271750175 0 0.3997218762 -1.4085606278 -2.9052822679 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:-6.718,-.2451,-.6115;2.0447,-.6819,1.7883;4.3313,.5799,.3863;1.7682,-.4729,-1.7457;3.7585,-1.4525,-1.248;-1.0725,-1.6215,.6798;3.2289,.6413,-.4751;-.2476,-.6804,1.2388;1.6353,1.6797,1.1007;2.2574,1.6454,-.1564;1.9462,.6985,2.2084;.711,2.6986,1.3448;1.957,2.5932,-1.1338;.9286,-1.2802,1.315;-2.4165,-1.2979,.38;.405,3.6487,.3727;1.0238,3.5931,-.8752;-.4034,-2.7837,.4227;.898,-2.6089,.8274;-2.7847,.0392,.2029;-3.3733,-2.3097,.2596;2.9754,-.5185,-1.1606;-4.1041,.3639,-.0955;-4.6902,-1.9885,-.0538;-5.0429,-.6541,-.2257;5.4154,1.3789,-.1343;1.4156,-1.6085,-2.5728;2.9275,.9059,2.6338;1.1952,.7822,2.9962;.2111,2.7324,2.3067;2.4582,2.5334,-2.0923;-.3211,4.4242,.5879;.7895,4.325,-1.6391;-.886,-3.6256,-.0459;1.7161,-3.3059,.7577;-2.0429,.8211,.2922;-3.106,-3.346,.4212;-4.3896,1.3989,-.2344;-5.4316,-2.7715,-.1463;5.1076,2.4229,-.2337;6.2096,1.2926,.6075;5.7497,.9837,-1.0963;1.4488,-2.5273,-1.9893;2.0905,-1.673,-3.4272;.3997,-1.4086,-2.9053; 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 CONF73 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 2659.0537954140 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 -0.0526522335 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.095864 0.000000 11.124874 2.964117 0.000000 8.564725 3.550936 3.496166 0.000000 10.565075 3.570684 2.670117 2.273464 0.000000 5.952681 3.439216 5.842299 3.907904 5.204142 0.000000 9.987228 2.876755 1.400366 2.233715 2.293861 4.995521 0.000000 6.743877 2.357194 4.825035 3.607507 4.777994 1.370644 4.095119 0.000000 8.741541 2.493444 2.998002 3.571207 4.453629 4.290339 2.469974 3.022301 0.000000 9.183656 3.040224 2.393852 2.693050 3.611323 4.739172 1.432992 3.692001 1.403018 0.000000 9.160264 1.446206 3.003759 4.127791 4.456169 4.102560 2.974798 2.766554 1.512071 2.566232 0.000000 8.227023 3.661028 4.302756 4.552789 5.765551 4.720901 3.726142 3.513986 1.397188 2.398799 2.504398 0.000000 9.142456 4.389983 3.464246 3.132262 4.430118 5.498196 2.421032 4.604971 2.435339 1.394235 3.841877 2.776143 0.000000 7.953210 1.351909 3.987545 3.274826 3.821885 2.127007 3.491071 1.322483 3.050613 3.534065 2.397652 3.984899 4.696489 0.000000 4.538129 4.718567 7.004163 4.765595 6.387865 1.414583 6.030051 2.413118 5.079618 5.549412 5.134337 5.165736 6.046430 3.473348 0.000000 8.177295 4.842172 4.983311 4.830545 6.316267 5.482043 4.211613 4.462904 2.433280 2.779360 3.801197 1.393334 2.406734 5.045445 5.694753 0.000000 8.645006 5.139170 4.648642 4.224259 5.751134 5.831267 3.706145 4.934334 2.817619 2.414957 4.328696 2.413708 1.391979 5.343624 6.110005 1.393931 0.000000 6.883894 3.503666 5.807969 3.841600 4.678167 1.365396 5.072486 2.261459 4.953568 5.199245 4.564497 5.669950 6.074953 2.197935 2.502347 6.483232 6.662156 0.000000 8.103204 2.439546 4.706380 3.455507 3.718455 2.208936 4.206280 2.280497 4.360035 4.573224 3.734179 5.335946 5.659412 1.415625 3.592319 6.293448 6.432604 1.374093 0.000000 4.026832 5.133795 7.138797 4.978773 6.866108 2.432470 6.081509 2.833317 4.799322 5.303929 5.180485 4.538371 5.549159 4.094593 1.398084 4.819952 5.319452 3.699597 4.578665 0.000000 4.025996 5.860136 8.229596 5.816400 7.339665 2.438045 7.268891 3.658368 6.458237 6.893535 6.414326 6.553103 7.375096 4.547525 1.397758 7.056315 7.447458 3.011867 4.319265 2.422167 0.000000 9.712843 3.096595 2.331877 1.342311 1.221992 4.581395 1.370842 4.021377 3.426569 2.491233 3.726977 4.664168 3.274176 3.301261 5.661605 5.130670 4.560173 4.365207 3.554958 5.945500 6.747756 0.000000 2.733057 6.515379 8.451889 6.156927 8.151600 3.705944 7.348034 4.212363 6.008599 6.489611 6.482748 5.541790 6.541006 5.479128 2.415744 5.598357 6.109860 4.885793 5.891567 1.391220 2.794363 7.213397 0.000000 2.731752 7.103467 9.390271 6.846223 8.549525 3.709579 8.354927 4.808217 7.402733 7.841236 7.508578 7.286898 8.145141 5.826335 2.415545 7.610614 8.029801 4.385862 5.691191 2.794339 1.391280 7.883407 2.424663 0.000000 1.767002 7.368188 9.474784 6.980983 8.896452 4.185682 8.376257 5.014010 7.197494 7.654189 7.523357 6.842150 7.769659 6.198709 2.771127 6.967923 7.433992 5.145851 6.342251 2.400791 2.400827 8.073761 1.390882 1.390848 0.000000 12.250964 4.393726 1.443887 4.396393 3.464447 7.194293 2.332673 6.180285 3.988120 3.169331 4.241074 5.104984 3.799266 5.413205 8.292697 5.523933 4.973775 7.176119 6.101976 8.315674 9.539551 3.256835 9.573602 10.652225 10.654470 0.000000 8.477048 4.502561 4.695364 1.448389 2.696099 4.095057 3.570681 4.260960 4.935041 4.139462 5.335055 5.864727 4.474102 3.931853 4.847649 6.110252 5.485552 3.696343 3.581896 5.297265 5.607811 2.369706 6.363474 6.615892 6.937633 5.556049 0.000000 10.241706 2.003806 2.669901 4.735570 4.617473 5.119119 3.134694 3.813556 2.149189 2.963316 1.089483 3.128606 4.240742 3.242501 6.204390 4.358788 4.812293 5.440301 4.442435 6.268100 7.461672 4.053277 7.562173 8.580776 8.610269 3.751837 5.976348 0.000000 8.757277 2.079469 4.084984 4.938541 5.438487 4.035569 4.025557 2.703525 2.142870 3.436837 1.091601 2.575664 4.573437 2.674145 4.920949 3.965350 4.787195 4.679099 4.036239 4.918713 6.157912 4.705297 6.149507 7.184510 7.166378 5.288288 6.064403 1.774055 0.000000 8.086685 3.910028 5.029613 5.396399 6.537089 4.821958 4.606312 3.605293 2.142684 3.381702 2.675299 1.084581 3.860635 4.195187 5.182684 2.148867 3.394884 5.861290 5.584770 4.544700 6.516265 5.498386 5.477392 7.202912 6.744329 5.905563 6.641043 3.289683 2.290671 0.000000 9.701280 5.056402 3.669847 3.103873 4.276799 6.116581 2.605623 5.361490 3.405997 2.139261 4.703653 3.859158 1.083229 5.337802 6.674792 3.396374 2.159107 6.541038 6.115656 6.243094 7.936812 3.232540 7.194237 8.700678 8.361194 3.729898 4.298006 5.020466 5.527525 4.943647 0.000000 8.010048 5.754106 6.038522 5.813149 7.385742 6.092889 5.295528 5.146435 3.409236 3.863237 4.652701 2.148441 3.392136 5.884758 6.097210 1.083919 2.154051 7.210229 7.141944 5.044362 7.400590 6.193087 5.591409 7.786066 6.981814 6.534807 7.028412 5.207482 4.622007 2.469736 4.299143 0.000000 8.848961 6.196033 5.538219 4.897855 6.507468 6.648660 4.568917 5.866152 3.901222 3.396103 5.412262 3.399253 2.148844 6.337492 6.780238 2.156958 1.083614 7.497146 7.360265 5.876718 8.059343 5.335363 6.482286 8.508815 7.797777 5.687134 6.038970 5.875324 5.848201 4.294203 2.489882 2.490555 0.000000 6.764568 4.540781 6.715126 4.457960 5.266784 2.139531 5.943269 3.276011 5.984770 6.138094 5.639189 6.669360 6.923788 3.262767 2.818088 7.399827 7.512877 1.077624 2.231422 4.134833 2.830429 5.080108 5.125848 4.141470 5.112825 8.047413 3.968745 6.500604 5.745815 6.867510 7.300933 8.094381 8.279874 0.000000 9.076205 2.838205 4.698551 3.780950 3.410181 3.258705 4.403220 3.313711 4.997997 5.063943 4.265216 6.116299 6.199568 2.243671 4.610087 7.087594 7.123268 2.208471 1.077006 5.635064 5.209841 3.610491 6.933274 6.590510 7.326835 6.035544 3.750172 4.767190 4.689827 6.412927 6.539880 7.995805 8.051905 2.742107 0.000000 4.879627 4.604906 6.379373 4.511336 6.418538 2.656768 5.330304 2.524613 3.862592 4.401478 4.427082 3.495277 4.601358 3.780364 2.153516 3.740839 4.295403 3.962257 4.549732 1.081548 3.401962 5.393384 2.146677 3.875845 3.382995 7.491283 5.106061 5.494950 4.218746 3.576521 5.373707 4.004205 4.901950 4.607130 5.601667 0.000000 4.871253 5.957841 8.409907 6.058705 7.313879 2.678807 7.538701 3.993059 6.942561 7.349394 6.713874 7.208378 7.957742 4.619980 2.161451 7.826626 8.178389 2.760414 4.091495 3.407393 1.082363 6.890625 3.876452 2.139703 3.378814 9.759498 5.694487 7.705635 6.494074 7.176756 8.476108 8.255854 8.846665 2.285706 4.833963 4.302563 0.000000 2.875162 7.058329 8.781152 6.611056 8.691889 4.578377 7.659782 4.863087 6.177403 6.652010 6.826355 5.495403 6.520292 6.153098 3.397493 5.330889 5.876156 5.815036 6.719204 2.148416 3.876893 7.666636 1.082533 3.405451 2.154434 9.805543 6.943457 7.874553 6.481217 5.422319 7.185418 5.136221 6.112121 6.128208 7.771606 2.473477 4.958957 0.000000 2.872994 8.000280 10.335853 7.725262 9.349470 4.583381 9.314483 5.758975 8.444518 8.867395 8.486303 8.359348 9.184069 6.694166 3.397000 8.692273 9.094581 5.060299 6.406169 3.876641 2.148200 8.762650 3.405266 1.082323 2.154274 11.614011 7.356948 9.546041 8.149789 8.255376 9.704528 8.856321 9.554642 4.626217 7.224457 4.958159 2.461862 4.299514 0.000000 12.128719 4.807207 2.093709 4.671523 4.226942 7.442071 2.600366 6.362120 3.793390 2.955327 4.351086 4.679476 3.281056 5.794406 8.416206 4.897434 4.296330 7.609903 6.645664 8.255936 9.724520 3.749215 9.440024 10.746593 10.606585 1.092966 5.945908 3.908618 5.332044 5.524969 3.238173 5.843917 4.923321 8.517171 6.730803 7.346504 10.058409 9.552202 11.750093 0.000000 13.075678 4.758061 2.021138 5.327349 4.121441 7.843814 3.237428 6.781320 4.617026 4.040727 4.592633 5.723129 4.775760 5.916816 9.009532 6.268917 5.863688 7.770627 6.594148 9.090175 10.243513 4.106835 10.379263 11.402122 11.449955 1.090098 6.443084 3.876577 5.577633 6.398582 4.785526 7.242717 6.604514 8.658140 6.431201 8.271900 10.408234 10.633048 12.353277 1.788702 0.000000 12.537508 4.982182 2.091230 4.289016 3.150038 7.515547 2.618751 6.647530 4.715896 3.676604 5.046704 5.855630 4.120253 5.846591 8.606498 6.150318 5.402994 7.373048 6.336094 8.684221 9.793591 3.155494 9.923891 10.904698 10.950797 1.092470 5.261551 4.678185 6.126383 6.731639 3.771962 7.178348 6.005206 8.147482 6.173156 7.916981 9.973576 10.184309 11.833283 1.796562 1.791667 0.000000 8.590871 4.246255 4.858696 2.093270 2.653249 3.781663 3.937187 4.087729 5.223170 4.628673 5.317266 6.242671 5.216255 3.569877 4.697341 6.694161 6.235434 3.051933 2.871217 5.414282 5.325174 2.655710 6.540636 6.459373 6.982861 5.868036 1.088939 5.945307 5.989321 6.903057 5.161387 7.622156 6.892791 3.230198 2.867720 5.348718 5.217897 7.251246 7.127156 6.401015 6.633300 5.623375 0.000000 9.357161 5.308985 4.963816 2.090784 2.753179 5.184002 3.920056 5.312586 5.652390 4.662376 6.115894 6.617116 4.845400 4.898188 5.911664 6.752850 5.948310 4.719635 4.516563 6.314759 6.622001 2.693224 7.322701 7.580030 7.884933 5.586845 1.090726 6.639831 6.934625 7.471113 4.428446 7.688459 6.392614 4.909665 4.507748 6.094201 6.679216 7.849933 8.279685 6.006443 6.483902 5.087325 1.791381 0.000000 7.568174 5.026268 5.499588 2.023053 3.745687 3.881414 4.255787 4.257113 5.206895 4.509317 5.742863 5.918556 4.645114 4.255202 4.328531 6.026717 5.433872 3.689411 3.952484 4.679439 5.006458 3.235799 5.596511 5.862996 6.113194 6.372266 1.087401 6.513683 6.345024 6.659442 4.520735 6.836850 5.884573 3.839818 4.330167 4.600199 5.206648 6.160574 6.593531 6.631809 7.306887 6.133297 1.786364 1.789120 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:6.6442,1.0358,.6399;-1.8909,-.9299,-1.8142;-4.3675,-.1871,-.3648;-1.6423,-.8367,1.7268;-3.4151,-2.149,1.1759;1.3525,-1.3167,-.7374;-3.2923,.0406,.5032;.3627,-.5227,-1.2557;-1.9298,1.4321,-1.0161;-2.5286,1.2231,.2354;-2.0557,.4623,-2.1694;-1.2149,2.6169,-1.2088;-2.4073,2.1642,1.257;-.68,-1.3289,-1.3645;2.613,-.7603,-.4173;-1.0885,3.5615,-.1924;-1.68,3.3327,1.0489;.9152,-2.5946,-.5373;-.3978,-2.6492,-.9389;2.7239,.6125,-.1769;3.7436,-1.5785,-.34;-2.8221,-1.0813,1.1352;3.9601,1.1655,.1418;4.978,-1.0302,-.0065;5.0742,.3373,.2286;-5.5802,.3686,.1878;-1.0785,-1.9227,2.5018;-3.0605,.5009,-2.5889;-1.3376,.7222,-2.9493;-.7347,2.7887,-2.166;-2.8838,1.9669,2.2095;-.5222,4.4688,-.3684;-1.5841,4.0594,1.847;1.5497,-3.3515,-.1062;-1.0698,-3.4901,-.9051;1.8479,1.2442,-.2329;3.6752,-2.638,-.5506;4.0464,2.2281,.3297;5.8539,-1.6632,.0526;-5.4737,1.4461,.3368;-6.3473,.169,-.5605;-5.8297,-.1265,1.1291;-.941,-2.8033,1.8762;-1.7253,-2.1526,3.3495;-.1169,-1.5509,2.8475; 0.3288763 0.1023427 0.0915887 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= 1.09D-06 NBF= 1223 NBsUse= 1218 1.00D-06 EigRej= 8.89D-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= 1337 1337 1337 1337 1337 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1660.54847407135 -1660.63213472716 -0.083660655812 -1660.63213659837 -0.000001871211 -1660.63256276674 -0.000426168364 -1660.63261008074 -0.000047314000 -1660.63261558831 -0.000005507572 -1660.63261606105 -0.000000472744 -1660.63261610132 -0.000000040272 -1660.63261610580 -0.000000004479 -1660.63261610620 -0.000000000397 -1660.63261610648 -0.000000000280 -1660.63261611 11 1.654163584950e+03 -9.213773023733e+03 3.239959157599e+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. PT58926S 2022-05-12T05:15:33.000 -101.55735 -19.18267 -19.17607 -19.16645 -19.11543 -14.40148 -14.40100 -14.33173 -10.33494 -10.25640 -10.23928 -10.23313 -10.23142 -10.22480 -10.21707 -10.21311 -10.21162 -10.19601 -10.19096 -10.19050 -10.18903 -10.18683 -10.18274 -10.18038 -10.17991 -10.17937 -10.16910 -9.47204 -7.23576 -7.22735 -7.22703 -1.13406 -1.09415 -1.08746 -1.04922 -1.02651 -0.91044 -0.90061 -0.86804 -0.85798 -0.82245 -0.79808 -0.78227 -0.76596 -0.75959 -0.73372 -0.72880 -0.70127 -0.67901 -0.64414 -0.64223 -0.62676 -0.61173 -0.59828 -0.58417 -0.56906 -0.55643 -0.55263 -0.53433 -0.51995 -0.50896 -0.49720 -0.49099 -0.48670 -0.48190 -0.47719 -0.46955 -0.46216 -0.45624 -0.45561 -0.45051 -0.44638 -0.43797 -0.43718 -0.43180 -0.43076 -0.41318 -0.40709 -0.40533 -0.39200 -0.38878 -0.38493 -0.37723 -0.37201 -0.36804 -0.36337 -0.35572 -0.35129 -0.33667 -0.32287 -0.31990 -0.31308 -0.31032 -0.30436 -0.28431 -0.27521 -0.27458 -0.26474 -0.25950 -0.25106 -0.22145 -0.04154 -0.03627 -0.03130 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0.74841 0.75439 0.75776 0.76113 0.76602 0.76855 0.77065 0.77705 0.78101 0.78530 0.79067 0.79573 0.79781 0.80473 0.80842 0.81004 0.81709 0.82086 0.82553 0.82675 0.82763 0.83560 0.84375 0.84599 0.84808 0.85321 0.85490 0.86407 0.86636 0.86962 0.87205 0.87845 0.88805 0.88930 0.89783 0.90219 0.90553 0.90941 0.91499 0.92070 0.92767 0.92891 0.93605 0.93659 0.94864 0.95139 0.95924 0.96075 0.96900 0.97166 0.97719 0.97984 0.98550 0.98955 0.99229 0.99881 1.00121 1.01380 1.01834 1.02294 1.02996 1.03747 1.04293 1.04666 1.04987 1.05320 1.05761 1.06490 1.06701 1.07378 1.07545 1.08142 1.09069 1.09639 1.09946 1.10053 1.10373 1.10746 1.10961 1.11521 1.12029 1.12640 1.12934 1.13089 1.13319 1.14252 1.14611 1.14701 1.14942 1.15171 1.15584 1.16074 1.16442 1.16733 1.17292 1.17628 1.17770 1.18363 1.18506 1.18885 1.19593 1.20030 1.20197 1.20704 1.20858 1.21151 1.21565 1.21954 1.22231 1.22327 1.22670 1.23201 1.23518 1.23979 1.24521 1.25103 1.25417 1.26162 1.26488 1.26929 1.27147 1.27268 1.27721 1.28295 1.28529 1.28663 1.28734 1.29457 1.29785 1.30480 1.30882 1.31269 1.31502 1.31701 1.31971 1.32601 1.32829 1.33246 1.33388 1.33769 1.34296 1.34777 1.35019 1.35165 1.36030 1.36339 1.36652 1.37262 1.37793 1.37989 1.38242 1.38300 1.39161 1.39597 1.39869 1.40429 1.40957 1.41405 1.41702 1.42081 1.42615 1.42921 1.43486 1.43648 1.43718 1.44483 1.44891 1.45417 1.45642 1.46098 1.46670 1.47270 1.47603 1.48098 1.48576 1.49177 1.49926 1.50245 1.50643 1.50818 1.52063 1.52169 1.52872 1.53189 1.53711 1.54191 1.54374 1.55008 1.55908 1.56235 1.57694 1.57984 1.58157 1.58565 1.59247 1.60539 1.60930 1.61812 1.62040 1.62894 1.63195 1.63830 1.64014 1.64904 1.65070 1.65632 1.66358 1.67316 1.67811 1.68341 1.69101 1.70776 1.70899 1.71629 1.71939 1.72584 1.73079 1.74215 1.74611 1.75536 1.76702 1.77964 1.78401 1.79540 1.79914 1.80756 1.81533 1.82623 1.83483 1.84377 1.85438 1.86287 1.87443 1.87787 1.89007 1.89148 1.91004 1.91622 1.92139 1.93369 1.93670 1.94208 1.95061 1.95986 1.96774 1.97147 1.97923 1.98226 1.99166 1.99467 2.00319 2.00630 2.00896 2.01510 2.01795 2.02654 2.02863 2.03678 2.04766 2.05178 2.06257 2.06692 2.07769 2.08223 2.08574 2.08949 2.09287 2.09752 2.10116 2.10701 2.11839 2.12067 2.12529 2.13235 2.13766 2.14629 2.16318 2.16609 2.18044 2.18879 2.19476 2.20290 2.20346 2.21894 2.22103 2.22472 2.23649 2.24607 2.26091 2.26762 2.27148 2.28226 2.28699 2.30627 2.31634 2.32870 2.33369 2.33807 2.34545 2.35104 2.36797 2.36994 2.38099 2.39966 2.40339 2.40971 2.41519 2.43206 2.44124 2.45260 2.47038 2.47649 2.48189 2.49150 2.51095 2.51617 2.52854 2.53688 2.54574 2.55917 2.56887 2.57387 2.58821 2.60216 2.61310 2.62040 2.63661 2.63980 2.64604 2.65158 2.67265 2.67691 2.69244 2.70539 2.72260 2.72912 2.73867 2.74206 2.75739 2.75917 2.76139 2.77831 2.78938 2.79459 2.80067 2.80768 2.81441 2.81663 2.82458 2.82864 2.83813 2.83971 2.84902 2.85180 2.85241 2.86308 2.86881 2.87255 2.87803 2.88234 2.88573 2.89389 2.89770 2.90504 2.91191 2.91711 2.92115 2.92472 2.92709 2.93791 2.94266 2.94983 2.95425 2.95650 2.96190 2.97126 2.97579 2.99109 2.99625 2.99914 3.01094 3.01525 3.02056 3.02479 3.03073 3.04135 3.05441 3.06074 3.06404 3.06859 3.07176 3.08375 3.08767 3.09361 3.09952 3.10054 3.11321 3.11649 3.12947 3.13173 3.14110 3.14828 3.15526 3.16560 3.16956 3.17208 3.18099 3.18249 3.20095 3.21339 3.21957 3.22789 3.23117 3.24473 3.24765 3.25163 3.25416 3.25520 3.26134 3.27542 3.27876 3.28610 3.29718 3.29936 3.30153 3.30812 3.31400 3.32209 3.32770 3.33217 3.33428 3.35150 3.35258 3.35476 3.35838 3.36324 3.37789 3.38554 3.38912 3.39274 3.40051 3.40856 3.41175 3.41694 3.42683 3.43527 3.44877 3.45657 3.45863 3.47093 3.48289 3.49139 3.49283 3.50122 3.50804 3.51543 3.52017 3.52935 3.53885 3.54790 3.55464 3.56324 3.57426 3.57662 3.58736 3.59220 3.60052 3.60094 3.61079 3.61592 3.62101 3.62771 3.63583 3.64161 3.64607 3.65953 3.66230 3.66790 3.68136 3.68858 3.69380 3.70004 3.70354 3.71069 3.71219 3.73799 3.74525 3.75098 3.75951 3.76149 3.76650 3.77945 3.78381 3.79377 3.80722 3.80804 3.81837 3.82178 3.83215 3.83622 3.84849 3.85280 3.86695 3.88040 3.89400 3.90154 3.91492 3.91518 3.92914 3.93393 3.94944 3.96154 3.96426 3.98283 3.99003 3.99996 4.01517 4.01718 4.04373 4.07581 4.08218 4.08902 4.10734 4.11601 4.12550 4.14482 4.17071 4.17611 4.18088 4.18757 4.20456 4.20747 4.21346 4.21740 4.24396 4.24641 4.25432 4.26093 4.26687 4.26971 4.27650 4.28309 4.29048 4.29503 4.29640 4.30844 4.31240 4.31692 4.32560 4.33108 4.33707 4.34326 4.34669 4.35257 4.35894 4.37148 4.37463 4.38536 4.38996 4.39466 4.39739 4.40124 4.41677 4.42883 4.42919 4.44002 4.44363 4.45019 4.45490 4.46233 4.46385 4.46931 4.48618 4.49662 4.49984 4.51526 4.52181 4.52492 4.52773 4.53420 4.54255 4.54383 4.55535 4.56484 4.56964 4.57598 4.58011 4.58829 4.60024 4.61717 4.62965 4.63050 4.64354 4.65077 4.65341 4.68445 4.69671 4.72253 4.72314 4.74189 4.75546 4.75955 4.78036 4.80628 4.81292 4.83904 4.84090 4.86077 4.88517 4.90043 4.91235 4.92564 4.94287 4.96672 4.98142 5.01530 5.02173 5.05053 5.07552 5.08127 5.09731 5.10352 5.11836 5.14634 5.15353 5.15646 5.17323 5.17914 5.19929 5.20679 5.21958 5.23150 5.26332 5.30289 5.31970 5.32296 5.34462 5.37112 5.37756 5.40367 5.40665 5.42809 5.43269 5.45578 5.46420 5.47584 5.49036 5.51318 5.51685 5.53850 5.56208 5.58628 5.60071 5.61461 5.61590 5.66130 5.67170 5.68198 5.71254 5.74625 5.75014 5.76198 5.79896 5.82639 5.84244 5.84699 5.85139 5.87287 5.88292 5.88528 5.89814 5.92033 5.92990 5.95100 5.96248 5.97107 5.98725 5.98994 6.00877 6.03568 6.09401 6.11396 6.14496 6.14796 6.18816 6.23316 6.26134 6.28460 6.34373 6.36139 6.43287 6.44725 6.45003 6.52007 6.60497 6.62196 6.63228 6.74891 6.75876 6.92633 6.93926 7.05219 7.08060 7.10630 7.11304 7.13668 7.13855 7.14579 7.16082 7.16551 7.16815 7.18104 7.20069 7.24816 7.25675 7.27198 7.27925 7.29144 7.30268 7.30672 7.32516 7.32695 7.33879 7.34776 7.35388 7.37007 7.37762 7.38673 7.39788 7.40109 7.41573 7.42745 7.43569 7.44020 7.44239 7.45470 7.46459 7.46976 7.47532 7.48062 7.52836 7.53801 7.56493 7.57388 7.59510 7.60895 7.61690 7.61876 7.64592 7.65761 7.67190 7.68318 7.69941 7.72258 7.74706 7.79622 7.82667 7.85536 7.87264 7.87809 7.89059 7.92435 7.94745 7.94931 7.96303 7.96507 7.97387 7.97953 7.99157 8.00004 8.01469 8.03685 8.04480 8.08104 8.10541 8.13979 8.15875 8.20250 8.22912 8.26630 8.27979 8.28618 8.29622 8.30843 8.32269 8.36836 8.37904 8.41463 8.43322 8.46536 8.48737 8.50170 8.54986 8.62687 8.70067 8.76694 9.37749 9.38878 10.02013 10.23511 10.53810 10.54678 10.58112 10.62702 10.67052 10.77632 10.82034 10.91303 11.03227 11.07358 11.19917 11.34594 11.48087 12.23692 14.39217 14.42786 14.46347 14.47272 14.48240 14.49951 14.50501 14.54467 14.55443 14.57105 14.62013 14.68914 14.80474 14.85575 15.00313 15.05878 15.07710 15.10670 15.14612 15.22116 23.95925 24.10675 24.29870 24.32878 24.43437 24.58245 24.95544 24.97273 24.97365 24.99046 25.21413 25.29601 25.36702 25.37038 25.40953 25.41443 25.53660 25.79235 25.79609 26.03471 27.10360 28.08441 36.12886 36.16615 36.27121 50.23270 50.28798 50.32090 50.50622 216.02939 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 -0.294638 -0.666335 -0.360375 -0.405699 -0.807224 -0.575357 -0.472740 -0.566636 0.204832 -0.259149 0.063989 0.046551 0.065742 0.982776 0.232877 -0.405530 -0.074369 0.342897 -0.737068 -0.226962 -0.165405 1.065746 -0.500047 -0.513711 1.126670 -0.102612 -0.179118 0.181908 0.155333 0.150621 0.162966 0.159492 0.159878 0.211034 0.197551 0.240845 0.160931 0.164308 0.167757 0.191427 0.164064 0.164362 0.194405 0.170799 0.183211 -0.00000 0.9409 2.5077 1.5000 3.0698 -174.1915 -147.1619 -157.3647 -30.9629 -1.6289 -2.1638 -14.6188 12.4108 2.2080 -30.9629 -1.6289 -2.1638 -196.1597 0.5765 23.6172 58.0887 13.6262 -11.2517 -39.8623 9.2934 9.4003 -11.6033 -11292.8062 -2744.1893 -1319.0065 -565.8539 -54.4976 -61.7807 36.0941 -5.1763 -69.0412 -2415.4012 -2128.7758 -709.6543 60.2035 4.8633 -16.1327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2022-05-12T00:00:00.000 0 Single Point pyraclostrobin CONF73 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1660.6326161 RMSD=8.059e-09 Dipole=-0.5516285,0.925655,-0.5454904 Quadrupole=-18.6760027,16.8708108,1.805192,17.7297634,-0.5854481,1.984726 PG=C01 [X(C19H18Cl1N3O4)] 0 -6.7180211537 -0.2451033416 -0.6115156352 0 2.0446858444 -0.6818680156 1.7882641312 0 4.3312567156 0.5799061069 0.3862984814 0 1.7682139174 -0.4729361679 -1.745722221 0 3.7585209599 -1.4525031924 -1.2479626734 0 -1.0724526901 -1.6215138394 0.6797873134 0 3.2288593679 0.6412769328 -0.4750827757 0 -0.2475831896 -0.6803918548 1.2388431929 0 1.6353059376 1.6796818366 1.1006944031 0 2.257418328 1.6453690803 -0.1563886793 0 1.9461802054 0.6984669126 2.2083640437 0 0.7110467967 2.6986464617 1.3448039056 0 1.9569979672 2.5931643775 -1.1337948428 0 0.9285966806 -1.2801977298 1.3149734171 0 -2.4164894949 -1.2979068217 0.3799711503 0 0.405005161 3.6487413168 0.3726731303 0 1.0237597813 3.5930535658 -0.8751589259 0 -0.4034438306 -2.7836918871 0.422734435 0 0.8980138379 -2.6088649641 0.8274250999 0 -2.7846684094 0.0391559718 0.2029207612 0 -3.3733077964 -2.3097115896 0.2596504125 0 2.9754335746 -0.5184742104 -1.1606194055 0 -4.1041215912 0.3639037655 -0.0955322221 0 -4.6902100002 -1.9884884546 -0.0537910087 0 -5.0428661649 -0.6541191513 -0.2256938657 0 5.4154474373 1.3788712841 -0.1342722484 0 1.4155528091 -1.6084740664 -2.5727733426 0 2.9274646677 0.9058741386 2.6338485798 0 1.1952079861 0.7822261584 2.9961570963 0 0.211102237 2.7324437755 2.3066920157 0 2.4581593243 2.5333768117 -2.0922565396 0 -0.3211316961 4.4241754648 0.5878651565 0 0.7894891068 4.3249506518 -1.6391370662 0 -0.8860393081 -3.6255576923 -0.0459211136 0 1.7160937324 -3.3058803224 0.7577337136 0 -2.042859411 0.8211339109 0.2922304307 0 -3.1059735549 -3.3460238725 0.4212044672 0 -4.3895647755 1.398856029 -0.2343616532 0 -5.4316369196 -2.7715332479 -0.1462598482 0 5.1075916525 2.4228562065 -0.2337473472 0 6.209571207 1.292645668 0.607513105 0 5.7497036455 0.9836707292 -1.0963434568 0 1.4487642994 -2.5272981581 -1.9892943981 0 2.0904700102 -1.6730391514 -3.4271750175 0 0.3997218762 -1.4085606278 -2.9052822679