Gaussian 16 GINC-HAMILTON30 ALCAMI Optimization Chlorantraniliprole CONF26 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 121 121 742 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H14BrCl2N5O2)] C1[X(C18H14BrCl2N5O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 469.03489999999977 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8238,-1.8122,.5171;6.8565,-.7871,.408;-.9431,2.6063,.7543;.7022,.5245,-1.5066;1.2939,-1.3816,2.8534;.9763,-1.1339,.0216;-2.0971,.4865,-1.0146;-3.3586,.1767,-.7362;2.3736,.5561,3.2386;-2.1393,1.8142,-2.9228;2.3836,-1.0666,.0875;3.1686,-1.3316,-1.0363;2.9818,-.7362,1.3093;-1.221,-.4359,-.5435;.2375,-.2957,-.7317;4.553,-1.2296,-.9157;4.3614,-.6498,1.4135;2.5898,-1.7498,-2.3523;5.1335,-.8902,.2901;-1.9726,-1.4133,.0649;2.1422,-.5487,2.5341;-1.8288,1.727,-1.65;-3.2879,-.9648,-.0918;-1.3044,2.7841,-.9175;-1.0669,3.9818,-1.5674;-1.9208,2.9652,-3.5463;-1.3796,4.0706,-2.9131;1.6748,.8424,4.4711;.517,-1.6303,.7736;5.1733,-1.4388,-1.7776;4.8281,-.4101,2.3597;3.2828,-2.4082,-2.8741;1.6459,-2.2803,-2.2381;2.4114,-.8907,-2.9996;-1.6313,-2.3209,.5355;3.0776,1.204,2.9222;-.6522,4.8265,-1.0348;-2.1864,3.0048,-4.5944;-1.2091,4.987,-3.4598;.5955,.8191,4.3281;1.9532,1.8384,4.7994;1.9362,.1353,5.2583; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461186/Gau-3766957.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461186/" chk=opt-b3lyp-pople.chk #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 Chlorantraniliprole CONF26 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 79 35 35 16 16 14 14 14 14 14 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 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 0 0 2 2 2 2 2 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 -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 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 20 20 22 24 25 25 26 26 27 28 28 28 23 19 24 15 21 11 15 29 8 14 22 23 21 28 36 22 26 12 13 16 18 17 21 15 20 19 30 19 31 32 33 34 23 35 24 25 27 37 27 38 39 40 41 42 1.8568 1.73 1.7196 1.2203 1.2309 1.4104 1.3476 1.0113 1.3285 1.3566 1.4194 1.3127 1.3306 1.4454 1.0078 1.313 1.3272 1.3962 1.3999 1.3934 1.4972 1.3862 1.4967 1.4773 1.3748 1.3806 1.0824 1.3842 1.0819 1.089 1.0889 1.0903 1.3985 1.0778 1.3889 1.3832 1.3844 1.0812 1.3841 1.0819 1.0806 1.089 1.0851 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 8 8 14 7 21 21 28 22 6 6 12 11 11 16 11 11 17 7 7 15 4 4 6 12 12 19 13 13 19 12 12 12 32 32 33 2 2 16 14 14 23 5 5 9 7 7 10 1 1 8 3 3 22 24 24 27 10 10 27 25 25 26 9 9 9 40 40 41 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 15 29 29 14 22 22 23 28 36 36 26 12 13 13 16 18 18 17 21 21 15 20 20 6 14 14 19 30 30 19 31 31 32 33 34 33 34 34 16 17 17 23 35 35 9 13 13 10 24 24 8 20 20 22 25 25 27 37 37 27 38 38 26 39 39 40 41 42 41 42 42 122.9179 116.2216 118.1631 112.4497 118.5004 128.8772 104.7455 122.1315 119.2773 118.5646 118.2993 120.9504 118.5783 120.47 118.3582 122.9029 118.7236 120.3706 120.2687 119.2709 121.9218 106.5026 131.5731 124.3547 121.3776 114.2667 120.7561 119.0977 120.1361 118.901 120.5864 120.5087 110.1216 112.2719 111.4049 107.8989 107.2215 107.7184 119.5307 119.3343 121.128 103.6822 128.2238 128.0849 122.9761 120.9361 116.0878 116.5692 120.0318 123.3667 120.8843 126.4998 112.6148 120.8894 120.6786 118.4291 118.2605 120.7225 121.0164 122.8258 116.5136 120.6604 118.8004 120.704 120.4949 111.2838 108.407 111.805 108.272 108.5811 108.3898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 29 29 11 11 29 29 14 22 8 8 22 22 8 8 14 14 7 7 28 28 36 36 21 21 21 36 36 36 26 26 22 22 6 6 13 13 6 6 12 12 11 11 18 18 11 11 11 16 16 16 11 11 21 21 11 11 17 17 7 7 20 20 7 7 15 15 12 12 30 30 13 13 31 31 14 14 35 35 7 7 10 10 3 3 22 22 24 24 37 37 10 10 38 38 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 8 8 14 14 14 14 22 22 22 22 23 23 21 21 21 21 28 28 28 28 28 28 22 22 26 26 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 21 21 21 21 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 12 13 12 13 4 14 4 14 23 23 15 20 15 20 10 24 10 24 1 20 5 13 5 13 40 41 42 40 41 42 7 24 27 38 16 18 16 18 17 21 17 21 19 30 19 30 32 33 34 32 33 34 19 31 19 31 5 9 5 9 4 6 4 6 23 35 23 35 2 17 2 17 2 16 2 16 1 8 1 8 3 25 3 25 27 37 27 37 26 39 26 39 25 39 25 39 -65.0927 115.3302 133.8928 -45.6843 6.1561 -173.4811 166.8241 -12.8132 -0.6565 -176.3021 -179.7472 0.7702 -4.6641 175.8534 -73.7974 104.2009 111.3742 -70.6275 179.935 0.2907 2.3367 -177.5654 -179.5701 0.5278 -54.9954 -173.9596 66.6173 126.8985 7.9342 -111.4889 179.0358 1.1108 0.1278 179.9529 179.0414 -2.405 -1.3895 177.1642 -179.5185 3.9506 0.9022 -175.6286 0.751 179.5957 -177.8643 0.9804 -148.3721 -28.1233 92.7929 30.1765 150.4254 -88.6585 0.253 -179.0274 176.8182 -2.4621 48.9133 -131.1825 -127.6556 52.2487 -12.685 166.9642 166.6518 -13.699 -0.5325 178.4315 -179.9454 -0.9814 179.4269 0.3981 0.5941 -178.4347 -179.9334 -0.9027 -0.6524 178.3782 -179.4621 0.1581 1.5719 -178.8078 1.1835 -179.4254 179.0397 -1.5692 -179.8439 -0.126 0.7636 -179.5185 0.3607 -179.9211 -179.3563 0.3618 -0.8559 179.4253 179.326 -0.3927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 772 A 742 A 1212 772 3398.6654501878 42 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= 742 RedAO= T EigKep= 1.14D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 7.69D-07 NBFU= 738 Berny optimization. local minimum Step number 22 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00132 0.00483 0.00668 0.01153 0.01388 0.01624 0.01741 0.01875 0.01928 0.02065 0.02080 0.02124 0.02221 0.02223 0.02254 0.02280 0.02285 0.02298 0.02299 0.02303 0.02304 0.02321 0.02376 0.02410 0.02439 0.02565 0.02641 0.02721 0.03005 0.03100 0.03836 0.04369 0.04986 0.07238 0.07305 0.07479 0.07536 0.07814 0.15389 0.15636 0.15851 0.15958 0.15987 0.15998 0.15999 0.16002 0.16007 0.16018 0.16044 0.16123 0.16152 0.16283 0.20910 0.21779 0.22000 0.22275 0.22383 0.23398 0.23546 0.24027 0.24538 0.24647 0.24900 0.24930 0.24976 0.25003 0.25017 0.25138 0.25163 0.25670 0.26318 0.26825 0.27478 0.29630 0.30285 0.32633 0.33082 0.33791 0.34461 0.34775 0.34838 0.34895 0.34989 0.35106 0.35413 0.35711 0.35744 0.35815 0.35853 0.35904 0.36095 0.36485 0.38770 0.40282 0.42323 0.43059 0.43417 0.44270 0.45334 0.45711 0.45929 0.46163 0.46652 0.47811 0.48175 0.48243 0.48875 0.49122 0.50349 0.51077 0.53829 0.56819 0.57656 0.58297 0.60705 0.61767 0.63534 0.90318 0.94639 -4.26436758e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 3.57256 3.33507 3.31245 2.32819 2.35340 2.68828 2.56418 1.91757 2.56150 2.58625 2.70258 2.50299 2.53162 2.75504 1.90861 2.50633 2.52871 2.65294 2.65982 2.64349 2.84227 2.63648 2.83972 2.80428 2.61104 2.62033 2.04628 2.62288 2.04464 2.06132 2.06366 2.06620 2.65648 2.03524 2.64000 2.62581 2.62573 2.04540 2.62854 2.04753 2.04555 2.06473 2.05610 2.06323 2.14680 2.01797 2.04374 1.95342 2.08153 2.24377 1.82017 2.12593 2.07993 2.07556 2.06209 2.09787 2.07590 2.10937 2.06534 2.13028 2.08750 2.09311 2.09848 2.09136 2.12705 1.86629 2.28898 2.17156 2.11736 1.99427 2.10032 2.08494 2.09777 2.07333 2.10682 2.10299 1.92854 1.94371 1.93091 1.89850 1.88886 1.87146 2.08064 2.07763 2.12485 1.81150 2.22627 2.24499 2.13368 2.11434 2.03516 2.02845 2.10792 2.14658 2.10174 2.20815 1.97329 2.12282 2.08747 2.07289 2.06493 2.09933 2.11888 2.14632 2.02981 2.10704 2.07320 2.10706 2.10291 1.93578 1.89225 1.93222 1.90424 1.89282 1.90623 -1.15803 1.99330 2.40169 -0.73016 0.08044 -3.06254 2.79818 -0.34480 -0.01446 -3.06319 3.11241 0.01083 -0.13281 3.04879 -1.17787 1.94090 2.07395 -1.09046 -3.12531 0.01282 0.00044 -3.13916 -3.07655 0.06704 -1.04317 -3.13357 1.05891 2.03397 -0.05643 -2.14713 3.12996 0.01174 0.01193 -3.13701 -3.13686 -0.00700 -0.00519 3.12467 3.12879 0.01098 -0.00300 -3.12081 0.00708 3.12935 -3.12308 -0.00080 -2.74156 -0.62948 1.45010 0.38815 2.50023 -1.70337 0.00926 -3.12236 3.12717 -0.00445 0.76532 -2.37824 -2.35251 0.78711 -0.49529 2.64765 2.59546 -0.54479 -0.00259 3.10940 -3.09905 0.01294 3.12871 -0.00078 0.00658 -3.12291 -3.13700 -0.00749 -0.00535 3.12416 3.13129 -0.00659 0.01973 -3.11814 -0.00673 3.13902 3.11046 -0.02698 -3.11932 0.01144 0.01820 -3.13423 0.00349 3.13978 -3.12714 0.00915 -0.01953 3.12736 3.12972 -0.00658 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 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0.00001 3.57254 3.33513 3.31248 2.32819 2.35339 2.68828 2.56414 1.91755 2.56147 2.58622 2.70255 2.50300 2.53161 2.75503 1.90861 2.50633 2.52871 2.65292 2.65981 2.64350 2.84227 2.63651 2.83973 2.80429 2.61105 2.62032 2.04628 2.62287 2.04464 2.06133 2.06364 2.06620 2.65647 2.03524 2.63998 2.62579 2.62575 2.04539 2.62853 2.04753 2.04555 2.06473 2.05610 2.06323 2.14679 2.01806 2.04381 1.95343 2.08152 2.24378 1.82017 2.12594 2.07993 2.07549 2.06210 2.09782 2.07592 2.10940 2.06533 2.13031 2.08748 2.09309 2.09849 2.09136 2.12708 1.86628 2.28896 2.17155 2.11734 1.99430 2.10029 2.08495 2.09778 2.07331 2.10682 2.10302 1.92853 1.94375 1.93090 1.89848 1.88884 1.87149 2.08061 2.07761 2.12489 1.81150 2.22623 2.24502 2.13371 2.11430 2.03517 2.02849 2.10791 2.14655 2.10173 2.20818 1.97327 2.12279 2.08747 2.07292 2.06491 2.09935 2.11887 2.14631 2.02980 2.10704 2.07321 2.10706 2.10291 1.93581 1.89226 1.93220 1.90425 1.89280 1.90621 -1.15792 1.99330 2.40140 -0.73056 0.08030 -3.06267 2.79846 -0.34451 -0.01455 -3.06341 3.11242 0.01089 -0.13267 3.04899 -1.17775 1.94099 2.07393 -1.09052 -3.12530 0.01290 0.00011 -3.13947 -3.07583 0.06777 -1.04284 -3.13328 1.05924 2.03327 -0.05718 -2.14784 3.12992 0.01174 0.01192 -3.13702 -3.13700 -0.00710 -0.00522 3.12467 3.12894 0.01119 -0.00295 -3.12071 0.00707 3.12936 -3.12312 -0.00083 -2.74125 -0.62918 1.45045 0.38850 2.50057 -1.70298 0.00923 -3.12241 3.12709 -0.00455 0.76539 -2.37819 -2.35239 0.78721 -0.49530 2.64762 2.59538 -0.54488 -0.00260 3.10942 -3.09900 0.01302 3.12875 -0.00075 0.00660 -3.12290 -3.13702 -0.00750 -0.00536 3.12416 3.13132 -0.00664 0.01974 -3.11822 -0.00672 3.13906 3.11043 -0.02698 -3.11929 0.01146 0.01820 -3.13423 0.00349 3.13977 -3.12714 0.00914 -0.01952 3.12737 3.12973 -0.00656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.000826 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.045615e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 20 20 22 24 25 25 26 26 27 28 28 28 23 19 24 15 21 11 15 29 8 14 22 23 21 28 36 22 26 12 13 16 18 17 21 15 20 19 30 19 31 32 33 34 23 35 24 25 27 37 27 38 39 40 41 42 1.8905 1.7648 1.7529 1.232 1.2454 1.4226 1.3569 1.0147 1.3555 1.3686 1.4301 1.3245 1.3397 1.4579 1.01 1.3263 1.3381 1.4039 1.4075 1.3989 1.5041 1.3952 1.5027 1.484 1.3817 1.3866 1.0828 1.388 1.082 1.0908 1.092 1.0934 1.4057 1.077 1.397 1.3895 1.3895 1.0824 1.391 1.0835 1.0825 1.0926 1.088 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 8 8 14 7 21 21 28 22 6 6 12 11 11 16 11 11 17 7 7 15 4 4 6 12 12 19 13 13 19 12 12 12 32 32 33 2 2 16 14 14 23 5 5 9 7 7 10 1 1 8 3 3 22 24 24 27 10 10 27 25 25 26 9 9 9 40 40 41 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 15 29 29 14 22 22 23 28 36 36 26 12 13 13 16 18 18 17 21 21 15 20 20 6 14 14 19 30 30 19 31 31 32 33 34 33 34 34 16 17 17 23 35 35 9 13 13 10 24 24 8 20 20 22 25 25 27 37 37 27 38 38 26 39 39 40 41 42 41 42 42 123.0024 115.6212 117.0978 111.9227 119.2628 128.5585 104.2878 121.8067 119.1713 118.9206 118.1489 120.1991 118.9402 120.8583 118.3352 122.0563 119.6051 119.9261 120.234 119.8259 121.8711 106.9304 131.149 124.4211 121.3158 114.2631 120.3393 119.4581 120.1933 118.7931 120.712 120.4925 110.4973 111.3663 110.633 108.7761 108.224 107.2269 119.2117 119.0396 121.7451 103.7914 127.5557 128.6282 122.251 121.143 116.6059 116.2218 120.7748 122.9897 120.4207 126.5178 113.0612 121.6284 119.6031 118.7681 118.3116 120.2826 121.4028 122.975 116.2993 120.7243 118.7859 120.7254 120.488 110.912 108.4179 110.7079 109.105 108.4504 109.2188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 29 29 11 11 29 29 14 22 8 8 22 22 8 8 14 14 7 7 28 28 36 36 21 21 21 36 36 36 26 26 22 22 6 6 13 13 6 6 12 12 11 11 18 18 11 11 11 16 16 16 11 11 21 21 11 11 17 17 7 7 20 20 7 7 15 15 12 12 30 30 13 13 31 31 14 14 35 35 7 7 10 10 3 3 22 22 24 24 37 37 10 10 38 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 11 11 11 11 15 15 15 15 8 8 14 14 14 14 22 22 22 22 23 23 21 21 21 21 28 28 28 28 28 28 22 22 26 26 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 21 21 21 21 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 12 13 12 13 4 14 4 14 23 23 15 20 15 20 10 24 10 24 1 20 5 13 5 13 40 41 42 40 41 42 7 24 27 38 16 18 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0519751394 PCM SMD-Coulomb. 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0.000000 8.157468 9.153299 2.862589 4.672917 6.452460 5.958911 4.601955 5.500396 5.660859 3.872399 6.367937 7.147828 6.395854 5.291797 5.124606 7.856898 7.198156 7.600609 7.870289 6.485882 6.031710 3.385613 6.518223 2.149216 1.082379 3.387226 2.160891 5.787575 6.288794 8.614849 7.524234 8.588510 7.795165 7.002652 7.370153 5.562454 0.000000 7.521344 11.170915 5.553241 5.053335 8.852139 7.083165 4.402371 4.919739 8.884689 2.061400 7.833677 8.128569 8.585242 5.483107 5.751226 9.115978 9.531060 7.744884 9.752789 6.494578 8.679582 3.248928 6.127453 3.801282 3.383770 1.083508 2.156100 9.325094 7.618197 9.552971 10.240918 8.581515 7.748751 6.826646 7.494910 8.886866 4.299451 0.000000 8.770806 10.558899 4.875097 5.396756 8.476529 7.290826 5.231680 5.995791 7.911953 3.368241 7.778480 8.237430 8.148843 6.194358 6.150391 8.996795 8.927837 8.286709 9.307177 7.396283 8.082282 3.802676 7.212530 3.377411 2.153898 2.152745 1.082459 8.210832 7.798983 9.543118 9.424310 9.175967 8.496624 7.434568 8.379937 7.752286 2.506529 2.493738 0.000000 7.809372 7.578036 3.124434 5.750543 2.803009 4.819004 5.768233 6.430368 2.111019 7.107246 5.009027 6.352509 4.174741 5.447417 5.200291 6.898341 4.996179 7.444970 6.314505 5.971243 2.773187 5.827623 6.521732 4.847691 5.523639 7.553624 6.902883 1.092609 4.402234 7.969741 4.842827 8.398361 7.418761 7.591914 6.241494 2.843919 5.178715 8.636334 7.597842 0.000000 9.548555 7.060166 4.419927 6.680973 3.831653 5.857783 7.232826 8.037309 2.076452 8.311003 5.633335 6.822390 4.491517 6.875205 6.339810 7.024729 4.829714 8.107940 6.149542 7.530545 3.316792 7.106124 8.183447 5.979476 6.359955 8.568163 7.725748 1.088041 5.603949 8.053837 4.336700 8.958508 8.286821 8.270371 7.752812 2.295520 5.781247 9.627915 8.251327 1.776463 0.000000 8.824253 7.101328 4.767341 6.789377 2.811694 5.410145 7.139738 7.794086 2.107900 8.658631 5.298051 6.578957 4.172983 6.559912 6.154923 6.886965 4.676549 7.839531 6.064321 6.917468 2.775411 7.364431 7.656526 6.476265 7.181192 9.168396 8.548687 1.091815 4.897690 7.952286 4.242161 8.664787 7.839413 8.198931 6.930308 2.872045 6.821313 10.246774 9.236541 1.772269 1.777070 0.000000 C18H14BrCl2N5O2 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 0 469.03489999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8728,-2.4773,.247;6.7672,-.4197,-.8405;-.7099,1.7517,1.697;.2703,.7554,-1.6374;1.5041,-1.3786,2.33;.8671,-1.068,-.385;-2.3927,.484,-.5213;-3.6191,-.0146,-.2302;2.759,.4512,2.7809;-2.8253,2.5083,-1.6148;2.2745,-.9049,-.5128;2.8869,-1.0161,-1.7712;3.0374,-.6434,.6407;-1.4428,-.4993,-.5831;-.0291,-.2027,-.9231;4.2741,-.8543,-1.8511;4.4211,-.4951,.5413;2.1007,-1.316,-3.0179;5.0165,-.5993,-.7081;-2.086,-1.6963,-.3332;2.3707,-.5536,1.9845;-2.216,1.9007,-.6056;-3.4253,-1.321,-.1296;-1.4624,2.5852,.3511;-1.3153,3.9613,.2271;-2.6971,3.8359,-1.7227;-1.9454,4.5984,-.8348;2.1893,.6431,4.1091;.5594,-1.6162,.4115;4.7667,-.9477,-2.8109;5.0219,-.3115,1.4222;2.7466,-1.7524,-3.781;1.2804,-2.0075,-2.8143;1.6601,-.4018,-3.4248;-1.6563,-2.6839,-.3286;3.4241,1.1268,2.4324;-.7309,4.5152,.9506;-3.2106,4.3018,-2.5553;-1.8583,5.6692,-.9677;1.1092,.798,4.0515;2.6513,1.52,4.5579;2.3804,-.2268,4.7406; 0.1830151 0.0739020 0.0674120 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= 742 742 742 742 742 MxSgAt= 42 MxSgA2= 42. 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= 742 RedAO= T EigKep= 1.12D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 7.64D-07 NBFU= 738 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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 2.12507914e+00 1.31776462e+00 1.77895654e+00 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 35 17 17 8 8 7 7 7 7 7 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 -0.012383111 -0.006881546 0.004560145 0.015225483 0.000955583 0.001059441 0.003503733 -0.000032839 0.014924747 0.008485379 0.011347519 -0.011655887 -0.013627500 -0.012750799 0.005115726 -0.001797601 -0.005708776 0.002979883 0.008471608 0.006037094 -0.005118698 -0.018615901 0.007242655 -0.002583843 0.002314559 0.005439675 0.001546959 -0.004626651 -0.009301023 -0.007315376 0.003054705 -0.000599973 0.000134574 -0.000118207 -0.000772695 -0.002667525 -0.000351279 -0.000768830 0.002353327 0.008500069 -0.003213932 -0.000150667 -0.009636605 -0.006154771 0.005167188 0.002653120 -0.000922016 -0.004485313 0.002951577 0.001578420 0.004617709 -0.001224642 -0.002120487 -0.003512766 -0.007965239 -0.000218856 -0.000674849 0.000228954 -0.008036955 0.004478571 0.009419729 0.005979870 -0.007661003 0.001916818 0.002220579 0.003524120 0.004544567 -0.006711374 0.003386019 -0.000861771 0.001818548 -0.005917951 0.002062138 0.005100527 0.001322857 -0.000504736 0.005218400 -0.007819518 0.000965370 0.004516424 -0.001798450 -0.003066349 0.003667861 0.006406589 -0.000292932 0.000156812 0.002048472 0.000664307 -0.000148963 -0.000230284 0.000242531 0.000003339 0.000196209 0.001515998 -0.001074768 -0.000630776 -0.001905630 0.000154467 0.000949065 -0.001187338 0.002409938 -0.000265281 0.000053991 0.000203801 -0.000027627 0.001392440 0.000788610 -0.001201119 0.000426559 0.000375152 0.000939965 -0.000303513 0.000134932 -0.001366097 0.000190239 0.001184448 -0.000669265 -0.001780250 -0.001019220 -0.001256758 0.000908195 0.002334582 0.000705120 0.000557188 -0.002431412 0.000592370 0.018615901 0.005082420 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4613.53660674182 -4613.53660916521 -0.000002423395 -4613.53660916692 -0.000000001710 -4613.53660919195 -0.000000025024 -4613.53660919236 -0.000000000412 -4613.53660919262 -0.000000000257 -4613.53660919285 -0.000000000236 -4613.53660919244 0.000000000407 -4613.53660919270 -0.000000000254 -4613.53660919 9 4.603667231518e+03 -1.774700570253e+04 5.130278343855e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414371397 LenY= 1413774641 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) PT273848.500S 2024-08-22T19:48:45.000 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 Br Cl Cl O O N N N N N 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 -0.044057 0.355730 0.273743 -0.326556 -0.453601 0.149244 0.681315 -0.028947 -0.099626 -0.141376 -0.220451 -0.109090 0.293137 0.150180 -0.240914 -0.592348 -0.656207 -0.417852 1.128766 -0.418704 -0.479666 -1.913731 -0.133787 1.129867 -0.302992 -0.143687 -0.037227 -0.303438 0.329064 0.182628 0.194390 0.174638 0.180854 0.199542 0.198032 0.336958 0.201619 0.176408 0.186323 0.181156 0.176473 0.184189 -0.00000 -482.84691 -101.57403 -101.56258 -62.49966 -56.32013 -56.31609 -56.31598 -19.12093 -19.10970 -14.42423 -14.36605 -14.36280 -14.35336 -14.34167 -10.31054 -10.29386 -10.28037 -10.26470 -10.26380 -10.24800 -10.24521 -10.23748 -10.22557 -10.21249 -10.21096 -10.20616 -10.19960 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0.38913 0.39497 0.40067 0.40452 0.41285 0.41419 0.41930 0.42301 0.42639 0.43188 0.43668 0.43880 0.44872 0.45261 0.45851 0.46132 0.46697 0.47232 0.47832 0.48207 0.49029 0.49511 0.49690 0.50657 0.51132 0.51847 0.52349 0.52630 0.53558 0.54008 0.54363 0.55272 0.55480 0.55525 0.56037 0.56864 0.57476 0.57846 0.57981 0.58482 0.58595 0.59433 0.59975 0.60392 0.61056 0.61372 0.62302 0.62389 0.62893 0.63204 0.63998 0.64297 0.64804 0.65352 0.65716 0.66106 0.66748 0.67200 0.67597 0.67882 0.68265 0.68917 0.69088 0.69459 0.69747 0.70496 0.70672 0.71092 0.71435 0.71856 0.71866 0.72453 0.73366 0.73668 0.73875 0.74198 0.74712 0.75059 0.75568 0.76551 0.76751 0.76994 0.77248 0.77667 0.78686 0.80085 0.80428 0.81071 0.81837 0.82238 0.83613 0.83960 0.84500 0.84639 0.85548 0.85900 0.86329 0.86561 0.86724 0.87034 0.87415 0.88304 0.88959 0.89147 0.89930 0.90360 0.90525 0.91028 0.91677 0.91869 0.93093 0.93365 0.93618 0.94516 0.94846 0.95067 0.95676 0.96165 0.96407 0.96814 0.97316 0.98790 0.99494 1.00132 1.00926 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2.04339 2.05702 2.06329 2.06683 2.07787 2.08601 2.09042 2.10103 2.11395 2.12306 2.12930 2.13876 2.14446 2.15807 2.16805 2.18213 2.19726 2.21030 2.22730 2.25216 2.26313 2.26481 2.27729 2.28878 2.31187 2.31681 2.32803 2.33424 2.35657 2.36473 2.37122 2.38222 2.39050 2.40496 2.42052 2.42244 2.42785 2.46376 2.46754 2.47355 2.49439 2.49896 2.51012 2.51434 2.52822 2.53854 2.54792 2.55537 2.56567 2.57149 2.57780 2.58416 2.59435 2.60066 2.61561 2.62293 2.63435 2.64843 2.65862 2.66782 2.66948 2.68051 2.69121 2.70523 2.70896 2.72022 2.72378 2.73100 2.73546 2.75412 2.76312 2.76565 2.77438 2.78117 2.79661 2.80482 2.81530 2.81802 2.82982 2.83329 2.83920 2.84726 2.85339 2.86402 2.87242 2.88347 2.89264 2.89971 2.90947 2.92017 2.93329 2.93852 2.94095 2.96012 2.97886 2.98644 2.99270 3.00223 3.02482 3.03061 3.03450 3.04520 3.05579 3.06512 3.08736 3.11900 3.12120 3.13924 3.16664 3.19569 3.20482 3.23589 3.24213 3.24717 3.26063 3.29811 3.32486 3.33734 3.35334 3.35874 3.36303 3.37419 3.39000 3.42227 3.45159 3.46782 3.47567 3.51335 3.54004 3.58958 3.60028 3.63015 3.64848 3.67430 3.68822 3.72103 3.76188 3.77371 3.78384 3.80884 3.81749 3.84034 3.85495 3.87880 3.93799 3.94531 3.95700 3.97848 4.00557 4.01303 4.01531 4.03147 4.04926 4.08681 4.11558 4.13821 4.14904 4.21443 4.22528 4.27000 4.29273 4.35341 4.37038 4.38386 4.47600 4.56580 4.60622 4.84068 4.85013 4.86763 4.95518 5.02838 5.10504 5.13149 5.16137 5.25510 5.26188 5.33680 5.40752 5.79447 5.82005 6.75537 7.54825 7.61441 7.75155 9.77647 9.91055 23.54639 23.60933 23.71950 23.85769 23.88005 23.89430 23.90358 23.92055 23.93370 23.94566 23.97176 23.98823 24.02723 24.02963 24.07751 24.12418 24.13412 24.14441 25.83053 26.12346 26.14387 26.40888 26.60385 26.85217 35.52519 35.55128 35.60415 35.65883 35.67563 48.00678 50.01879 50.03055 215.76833 215.92915 289.74490 289.80984 289.970981020 .81770 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 Br Cl Cl O O N N N N N 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 -0.046234 0.368958 0.362129 -0.310078 -0.447848 0.191671 0.757035 -0.097823 -0.069196 -0.117243 -0.321432 -0.097056 0.421561 0.121076 -0.299450 -0.797423 -0.569463 -0.420486 1.156333 -0.636328 -0.532325 -1.838555 -0.014235 1.030425 -0.263917 -0.109627 -0.067408 -0.285651 0.342488 0.185230 0.195296 0.174777 0.184456 0.199901 0.200659 0.333621 0.204915 0.181114 0.189227 0.178308 0.178445 0.184154 -0.00000 2.53355962e+00 1.98854595e+00 1.07995936e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4397 5.0544 2.7450 8.6343 -207.7102 -155.5806 -177.7168 0.0555 8.6003 15.5519 -27.3743 24.7553 2.6190 0.0555 8.6003 15.5519 -64.5811 103.2191 57.4531 -105.8127 5.2200 61.6541 30.7349 4.4848 -19.8558 48.6796 -13476.4280 -3176.8605 -2652.3999 543.1076 137.6457 136.4605 -117.5710 52.1974 124.8795 -2668.6358 -2367.7488 -1119.6999 42.2010 83.5322 131.0886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4613.5366092 4.161E-9 1.102E-5 -21.89866,22.7484793,-0.8498193,1.8037314,2.8424846,6.5369219 C01 [X(C18H14Br1Cl2N5O2)] 2.4572129 2.1110726 1.0222664 0.000001285 0.000003371 0.000005230 0.000019411 0.000003063 -0.000004323 0.000001295 -0.000002914 0.000003347 -0.000004063 -0.000000926 -0.000007874 0.000011786 0.000003572 -0.000010179 -0.000003924 0.000036527 -0.000013568 0.000006608 -0.000013494 0.000009449 0.000008977 0.000008945 0.000008227 0.000017599 -0.000029521 0.000011089 0.000003796 0.000014269 0.000002575 0.000004977 -0.000013166 0.000000962 -0.000023761 0.000002124 0.000001781 -0.000018036 -0.000005419 -0.000005831 -0.000027963 0.000023186 -0.000008353 0.000033168 -0.000023142 0.000031417 0.000021297 -0.000001631 -0.000008173 0.000021505 -0.000001723 -0.000000177 -0.000004485 0.000005795 0.000006786 -0.000033639 -0.000000730 -0.000002240 0.000000952 -0.000007359 0.000006769 -0.000009343 0.000014113 0.000009220 -0.000013391 -0.000030241 0.000002086 -0.000009110 0.000001263 0.000001099 -0.000000527 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8952,-2.2536,-.1179;6.8826,-.8893,.4564;-.7325,2.0682,1.0268;.715,.2599,-1.7493;1.1075,-.8817,2.7627;.9578,-1.2215,-.0186;-2.1098,.3521,-1.0988;-3.401,-.0219,-.9246;2.4009,.9625,2.9911;-2.203,2.0618,-2.6953;2.3749,-1.1387,.0744;3.1791,-1.5721,-.9915;2.9515,-.6284,1.2527;-1.2381,-.6459,-.7566;.2305,-.4856,-.8964;4.5683,-1.4783,-.8561;4.3395,-.5523,1.372;2.5924,-2.1417,-2.2539;5.126,-.9761,.3098;-2.0006,-1.7253,-.3534;2.0781,-.1933,2.3955;-1.8175,1.6994,-1.4791;-3.3237,-1.2699,-.4878;-1.1859,2.5722,-.5897;-.9189,3.8714,-1.0038;-1.9608,3.3186,-3.086;-1.3139,4.2503,-2.281;1.633,1.4898,4.1125;.4818,-1.5494,.8154;5.2061,-1.818,-1.6626;4.7965,-.1787,2.2788;3.3227,-2.7707,-2.7646;1.7008,-2.7367,-2.0451;2.2947,-1.3406,-2.936;-1.6519,-2.6951,-.0405;3.1629,1.5117,2.6197;-.4244,4.5661,-.3371;-2.2922,3.5836,-4.083;-1.127,5.2532,-2.643;.5922,1.6597,3.8269;2.0769,2.4346,4.4192;1.6512,.7942,4.9539; Gaussian 16 GINC-HAMILTON30 ALCAMI Optimization Chlorantraniliprole CONF26 water EM64L-G16RevC.01 120 C1[X(C18H14BrCl2N5O2)] 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 0 469.03489999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8952,-2.2536,-.1179;6.8826,-.8893,.4564;-.7325,2.0682,1.0268;.715,.2599,-1.7493;1.1075,-.8817,2.7627;.9578,-1.2215,-.0186;-2.1098,.3521,-1.0988;-3.401,-.0219,-.9246;2.4009,.9625,2.9911;-2.203,2.0618,-2.6953;2.3749,-1.1387,.0744;3.1791,-1.5721,-.9915;2.9515,-.6284,1.2527;-1.2381,-.6459,-.7566;.2305,-.4856,-.8964;4.5683,-1.4783,-.8561;4.3395,-.5523,1.372;2.5924,-2.1417,-2.2539;5.126,-.9761,.3098;-2.0006,-1.7253,-.3534;2.0781,-.1933,2.3955;-1.8175,1.6994,-1.4791;-3.3237,-1.2699,-.4878;-1.1859,2.5722,-.5897;-.9189,3.8714,-1.0038;-1.9608,3.3186,-3.086;-1.3139,4.2503,-2.281;1.633,1.4898,4.1125;.4818,-1.5494,.8154;5.2061,-1.818,-1.6626;4.7965,-.1787,2.2788;3.3227,-2.7707,-2.7646;1.7008,-2.7367,-2.0451;2.2947,-1.3406,-2.936;-1.6519,-2.6951,-.0405;3.1629,1.5117,2.6197;-.4244,4.5661,-.3371;-2.2922,3.5836,-4.083;-1.127,5.2532,-2.643;.5922,1.6597,3.8269;2.0769,2.4346,4.4192;1.6512,.7942,4.9539; Optimization Chlorantraniliprole CONF26 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 79 35 35 16 16 14 14 14 14 14 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 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 0 0 2 2 2 2 2 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 24.5000000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 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: "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 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 20 20 22 24 25 25 26 26 27 28 28 28 23 19 24 15 21 11 15 29 8 14 22 23 21 28 36 22 26 12 13 16 18 17 21 15 20 19 30 19 31 32 33 34 23 35 24 25 27 37 27 38 39 40 41 42 1.8905 1.7648 1.7529 1.232 1.2454 1.4226 1.3569 1.0147 1.3555 1.3686 1.4301 1.3245 1.3397 1.4579 1.01 1.3263 1.3381 1.4039 1.4075 1.3989 1.5041 1.3952 1.5027 1.484 1.3817 1.3866 1.0828 1.388 1.082 1.0908 1.092 1.0934 1.4057 1.077 1.397 1.3895 1.3895 1.0824 1.391 1.0835 1.0825 1.0926 1.088 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 15 8 8 14 7 21 21 28 22 6 6 12 11 11 16 11 11 17 7 7 15 4 4 6 12 12 19 13 13 19 12 12 12 32 32 33 2 2 16 14 14 23 5 5 9 7 7 10 1 1 8 3 3 22 24 24 27 10 10 27 25 25 26 9 9 9 40 40 41 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 15 29 29 14 22 22 23 28 36 36 26 12 13 13 16 18 18 17 21 21 15 20 20 6 14 14 19 30 30 19 31 31 32 33 34 33 34 34 16 17 17 23 35 35 9 13 13 10 24 24 8 20 20 22 25 25 27 37 37 27 38 38 26 39 39 40 41 42 41 42 42 123.0024 115.6212 117.0978 111.9227 119.2628 128.5585 104.2878 121.8067 119.1713 118.9206 118.1489 120.1991 118.9402 120.8583 118.3352 122.0563 119.6051 119.9261 120.234 119.8259 121.8711 106.9304 131.149 124.4211 121.3158 114.2631 120.3393 119.4581 120.1933 118.7931 120.712 120.4925 110.4973 111.3663 110.633 108.7761 108.224 107.2269 119.2117 119.0396 121.7451 103.7914 127.5557 128.6282 122.251 121.143 116.6059 116.2218 120.7748 122.9897 120.4207 126.5178 113.0612 121.6284 119.6031 118.7681 118.3116 120.2826 121.4028 122.975 116.2993 120.7243 118.7859 120.7254 120.488 110.912 108.4179 110.7079 109.105 108.4504 109.2188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 29 29 11 11 29 29 14 22 8 8 22 22 8 8 14 14 7 7 28 28 36 36 21 21 21 36 36 36 26 26 22 22 6 6 13 13 6 6 12 12 11 11 18 18 11 11 11 16 16 16 11 11 21 21 11 11 17 17 7 7 20 20 7 7 15 15 12 12 30 30 13 13 31 31 14 14 35 35 7 7 10 10 3 3 22 22 24 24 37 37 10 10 38 38 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 8 8 14 14 14 14 22 22 22 22 23 23 21 21 21 21 28 28 28 28 28 28 22 22 26 26 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 21 21 21 21 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 12 13 12 13 4 14 4 14 23 23 15 20 15 20 10 24 10 24 1 20 5 13 5 13 40 41 42 40 41 42 7 24 27 38 16 18 16 18 17 21 17 21 19 30 19 30 32 33 34 32 33 34 19 31 19 31 5 9 5 9 4 6 4 6 23 35 23 35 2 17 2 17 2 16 2 16 1 8 1 8 3 25 3 25 27 37 27 37 26 39 26 39 25 39 25 39 -66.3504 114.2074 137.607 -41.8352 4.6091 -175.4705 160.324 -19.7556 -0.8286 -175.508 178.3281 0.6207 -7.6097 174.6829 -67.4872 111.2056 118.8286 -62.4787 -179.0672 0.7344 0.025 -179.8607 -176.2734 3.841 -59.7694 -179.5406 60.6713 116.538 -3.2332 -123.0214 179.3334 0.6725 0.6833 -179.7375 -179.7286 -0.4012 -0.2973 179.0301 179.2662 0.6289 -0.1722 -178.8095 0.4054 179.2983 -178.939 -0.0461 -157.0796 -36.0664 83.0848 22.2396 143.2528 -97.596 0.5307 -178.898 179.1736 -0.2551 43.8496 -136.2634 -134.7891 45.0979 -28.3778 151.6991 148.7091 -31.214 -0.1485 178.1557 -177.5627 0.7415 179.2618 -0.0448 0.377 -178.9296 -179.7367 -0.4289 -0.3067 179.0011 179.4097 -0.3774 1.1306 -178.6565 -0.3856 179.8525 178.2162 -1.5457 -178.724 0.6552 1.0428 -179.578 0.2001 179.8961 -179.1719 0.5242 -1.1188 179.1844 179.32 -0.3768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00124 0.00392 0.00500 0.00525 0.00677 0.00897 0.00980 0.01239 0.01363 0.01493 0.01645 0.01726 0.01749 0.01809 0.01937 0.01996 0.02170 0.02320 0.02437 0.02487 0.02626 0.02719 0.02754 0.02806 0.02909 0.02966 0.03010 0.03193 0.03755 0.03962 0.04859 0.05276 0.05309 0.05549 0.05717 0.05902 0.05983 0.07175 0.09751 0.10768 0.11825 0.11887 0.12058 0.12200 0.12479 0.12628 0.12982 0.13053 0.14459 0.14794 0.15186 0.15668 0.15721 0.16013 0.16813 0.17583 0.17810 0.18096 0.18526 0.18748 0.18929 0.19437 0.19866 0.20232 0.20359 0.20562 0.21513 0.21678 0.21862 0.22652 0.23155 0.23766 0.24256 0.24609 0.25633 0.25944 0.27266 0.28227 0.31083 0.31316 0.32931 0.33330 0.33371 0.33663 0.33863 0.34517 0.34728 0.34925 0.35407 0.36062 0.36141 0.36166 0.36300 0.36354 0.36526 0.36634 0.37329 0.37772 0.38625 0.40643 0.42866 0.44029 0.44634 0.44700 0.45549 0.45892 0.46425 0.46538 0.47101 0.47844 0.48698 0.50241 0.50963 0.51430 0.54665 0.56164 0.58757 0.70744 0.74747 Angle between quadratic step and forces= 71.94 degrees. 1 2 0.00043088 0.00000024 0.00000016 0.00000007 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 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 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 3.57256 3.33507 3.31245 2.32819 2.35340 2.68828 2.56418 1.91757 2.56150 2.58625 2.70258 2.50299 2.53162 2.75504 1.90861 2.50633 2.52871 2.65294 2.65982 2.64349 2.84227 2.63648 2.83972 2.80428 2.61104 2.62033 2.04628 2.62288 2.04464 2.06132 2.06366 2.06620 2.65648 2.03524 2.64000 2.62581 2.62573 2.04540 2.62854 2.04753 2.04555 2.06473 2.05610 2.06323 2.14680 2.01797 2.04374 1.95342 2.08153 2.24377 1.82017 2.12593 2.07993 2.07556 2.06209 2.09787 2.07590 2.10937 2.06534 2.13028 2.08750 2.09311 2.09848 2.09136 2.12705 1.86629 2.28898 2.17156 2.11736 1.99427 2.10032 2.08494 2.09777 2.07333 2.10682 2.10299 1.92854 1.94371 1.93091 1.89850 1.88886 1.87146 2.08064 2.07763 2.12485 1.81150 2.22627 2.24499 2.13368 2.11434 2.03516 2.02845 2.10792 2.14658 2.10174 2.20815 1.97329 2.12282 2.08747 2.07289 2.06493 2.09933 2.11888 2.14632 2.02981 2.10704 2.07320 2.10706 2.10291 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1.91754 2.56148 2.58619 2.70254 2.50300 2.53162 2.75504 1.90862 2.50633 2.52870 2.65291 2.65982 2.64353 2.84226 2.63650 2.83973 2.80435 2.61105 2.62031 2.04627 2.62287 2.04463 2.06134 2.06364 2.06620 2.65650 2.03525 2.64001 2.62578 2.62576 2.04540 2.62853 2.04754 2.04555 2.06475 2.05611 2.06323 2.14690 2.01807 2.04387 1.95344 2.08149 2.24381 1.82017 2.12592 2.07992 2.07546 2.06212 2.09787 2.07586 2.10941 2.06533 2.13034 2.08745 2.09309 2.09851 2.09135 2.12707 1.86630 2.28896 2.17158 2.11730 1.99430 2.10028 2.08495 2.09780 2.07330 2.10682 2.10302 1.92851 1.94376 1.93093 1.89846 1.88882 1.87149 2.08061 2.07760 2.12491 1.81149 2.22621 2.24506 2.13372 2.11429 2.03517 2.02849 2.10792 2.14653 2.10172 2.20819 1.97328 2.12278 2.08746 2.07294 2.06491 2.09936 2.11886 2.14631 2.02981 2.10704 2.07320 2.10705 2.10291 1.93583 1.89226 1.93221 1.90425 1.89281 1.90618 -1.15761 1.99353 2.40123 -0.73081 0.08031 -3.06261 2.79894 -0.34398 -0.01450 -3.06340 3.11259 0.01088 -0.13245 3.04902 -1.17784 1.94091 2.07378 -1.09065 -3.12534 0.01284 -0.00037 -3.13979 -3.07529 0.06847 -1.04229 -3.13274 1.05981 2.03280 -0.05765 -2.14829 3.12991 0.01170 0.01192 -3.13701 -3.13712 -0.00724 -0.00527 3.12462 3.12906 0.01126 -0.00292 -3.12072 0.00707 3.12939 -3.12311 -0.00079 -2.74071 -0.62866 1.45101 0.38903 2.50108 -1.70243 0.00925 -3.12246 3.12715 -0.00456 0.76535 -2.37838 -2.35247 0.78698 -0.49549 2.64739 2.59543 -0.54488 -0.00262 3.10934 -3.09923 0.01273 3.12883 -0.00070 0.00665 -3.12288 -3.13711 -0.00756 -0.00537 3.12418 3.13135 -0.00658 0.01983 -3.11810 -0.00666 3.13909 3.11051 -0.02693 -3.11935 0.01141 0.01818 -3.13425 0.00348 3.13976 -3.12715 0.00913 -0.01950 3.12739 3.12975 -0.00655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001901 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.860569e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 772 A 742 A 742 1212 772 121 121 3399.5689519160 42 42 42 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 -0.0537712850 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 11.870413 0.000000 6.108735 8.189093 0.000000 6.360269 6.650207 3.615531 0.000000 6.797937 6.218587 3.886016 4.670757 0.000000 5.944113 5.953058 3.843482 2.291081 2.805980 0.000000 3.938340 9.209929 3.059404 2.900189 5.175391 3.612978 0.000000 2.804328 10.412074 3.911173 4.207206 5.887458 4.610771 1.355487 0.000000 8.558172 5.471605 3.859980 5.080114 2.264125 3.988800 6.119337 7.068515 0.000000 5.702119 10.059321 4.002009 3.557594 7.029480 5.285454 2.341054 2.985333 7.398598 0.000000 7.357603 4.530681 4.565903 2.835074 2.983184 1.422577 4.869495 5.967128 3.594790 6.234768 0.000000 8.149940 4.034691 5.711946 3.162652 4.343145 2.450249 5.629107 6.760566 4.784465 6.713822 1.403876 0.000000 8.129571 4.019391 4.571051 3.847479 2.396831 2.437754 5.666357 6.742584 2.419928 7.027978 1.407517 2.445198 0.000000 4.045577 8.214414 3.286751 2.370765 4.235956 2.387091 1.368586 2.257343 5.465801 3.467180 3.740012 4.519398 4.646559 0.000000 5.477643 6.800240 3.338900 1.232025 3.783585 1.356906 2.493965 3.661088 4.681940 3.955671 2.442886 3.143842 3.470283 1.483959 0.000000 9.523770 2.725070 6.649883 4.320497 5.042717 3.715189 6.928614 8.101503 5.045366 7.859052 2.406638 1.398872 2.789862 5.866571 4.450051 0.000000 9.507508 2.723825 5.719348 4.851716 3.533892 3.717135 6.965328 8.091368 2.945145 8.135113 2.426299 2.823618 1.395167 5.970700 4.694010 2.423714 0.000000 7.787072 5.226895 6.288153 3.089758 5.381380 2.918091 5.446459 6.494681 6.097740 6.392172 2.544498 1.504066 3.836043 4.376292 3.188049 2.509559 4.327318 0.000000 10.111305 1.764843 6.641059 5.022417 4.708941 4.188284 7.490329 8.668535 4.286398 8.483723 2.765891 2.416429 2.395480 6.461285 5.065698 1.386621 1.387971 3.788196 0.000000 2.951796 8.959113 4.231324 3.641979 4.481311 3.019624 2.209858 2.277982 6.146826 4.457368 4.435358 5.221109 5.320335 1.381703 2.609526 6.592676 6.674532 4.988058 7.196483 0.000000 7.693440 5.227538 3.858414 4.386705 1.245367 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4.193469 5.131327 5.690166 5.461008 6.215764 7.184336 7.152439 7.613316 7.468893 3.328429 3.643774 5.901061 1.774608 0.000000 7.776177 5.723753 6.040493 2.542678 5.839137 3.211344 5.063612 6.182644 6.359705 5.644800 3.018270 2.148651 4.299271 4.208671 3.025156 3.084465 4.833368 1.093386 4.322560 5.026633 5.457859 5.317357 6.129015 5.738438 6.420756 6.311908 6.686540 7.624361 4.171733 3.213350 5.899408 1.769554 1.759340 0.000000 3.274119 8.737543 4.967220 4.153779 4.331305 2.997039 3.258117 3.314697 6.244458 5.475410 4.318625 5.050131 5.209059 2.209779 3.026174 6.390271 6.517867 4.818639 7.001202 1.077003 5.109379 4.626976 2.241945 5.316314 6.677164 6.747930 7.305649 6.749108 2.568541 7.101525 7.300147 5.672096 3.906513 5.078750 0.000000 9.306133 4.927500 4.245121 5.162132 3.158073 4.392399 6.555367 7.615656 1.009991 7.572592 3.758158 4.748803 2.548196 5.951770 4.995117 4.795453 2.683474 6.117554 3.921523 6.780787 2.033183 6.452847 7.711644 5.507866 5.946369 7.878602 7.180408 2.137691 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6.064321 6.917468 2.775411 7.364431 7.656526 6.476265 7.181192 9.168396 8.548687 1.091815 4.897690 7.952286 4.242161 8.664787 7.839413 8.198931 6.930308 2.872045 6.821313 10.246774 9.236541 1.772269 1.777070 0.000000 C18H14BrCl2N5O2 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 0 469.03489999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8728,-2.4773,.247;6.7672,-.4197,-.8405;-.7099,1.7517,1.697;.2703,.7554,-1.6374;1.5041,-1.3786,2.33;.8671,-1.068,-.385;-2.3927,.484,-.5213;-3.6191,-.0146,-.2302;2.759,.4512,2.7809;-2.8253,2.5083,-1.6148;2.2745,-.9049,-.5128;2.8869,-1.0161,-1.7712;3.0374,-.6434,.6407;-1.4428,-.4993,-.5831;-.0291,-.2027,-.9231;4.2741,-.8543,-1.8511;4.4211,-.4951,.5413;2.1007,-1.316,-3.0179;5.0165,-.5993,-.7081;-2.086,-1.6963,-.3332;2.3707,-.5536,1.9845;-2.216,1.9007,-.6056;-3.4253,-1.321,-.1296;-1.4624,2.5852,.3511;-1.3153,3.9613,.2271;-2.6971,3.8359,-1.7227;-1.9454,4.5984,-.8348;2.1893,.6431,4.1091;.5594,-1.6162,.4115;4.7667,-.9477,-2.8109;5.0219,-.3115,1.4222;2.7466,-1.7524,-3.781;1.2804,-2.0075,-2.8143;1.6601,-.4018,-3.4248;-1.6563,-2.6839,-.3286;3.4241,1.1268,2.4324;-.7309,4.5152,.9506;-3.2106,4.3018,-2.5553;-1.8583,5.6692,-.9677;1.1092,.798,4.0515;2.6513,1.52,4.5579;2.3804,-.2268,4.7406; 0.1830151 0.0739020 0.0674120 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= 742 RedAO= T EigKep= 1.12D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 7.64D-07 NBFU= 738 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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -4613.53660919267 -4613.53660919 1 4.603667231975e+03 -1.774700570087e+04 5.130278341740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414371397 LenY= 1413774641 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13035 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 740000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.47D-14 1.00D-09 XBig12= 3.69D+02 7.35D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.47D-14 1.00D-09 XBig12= 6.76D+01 9.86D-01. 126 vectors produced by pass 2 Test12= 7.47D-14 1.00D-09 XBig12= 5.63D-01 6.53D-02. 126 vectors produced by pass 3 Test12= 7.47D-14 1.00D-09 XBig12= 5.91D-03 7.29D-03. 126 vectors produced by pass 4 Test12= 7.47D-14 1.00D-09 XBig12= 2.95D-05 3.21D-04. 120 vectors produced by pass 5 Test12= 7.47D-14 1.00D-09 XBig12= 8.00D-08 1.43D-05. 70 vectors produced by pass 6 Test12= 7.47D-14 1.00D-09 XBig12= 1.41D-10 1.11D-06. 3 vectors produced by pass 7 Test12= 7.47D-14 1.00D-09 XBig12= 2.12D-13 5.42D-08. 2 vectors produced by pass 8 Test12= 7.47D-14 1.00D-09 XBig12= 3.69D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 825 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 429.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 480.708 30.284 407.494 14.045 -15.073 399.652 504.577 36.895 444.481 20.210 -21.788 432.807 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT157556.100S 2024-08-23T01:24:42.000 -482.84691 -101.57403 -101.56258 -62.49966 -56.32013 -56.31609 -56.31598 -19.12093 -19.10970 -14.42423 -14.36605 -14.36280 -14.35336 -14.34167 -10.31054 -10.29386 -10.28037 -10.26470 -10.26380 -10.24800 -10.24521 -10.23748 -10.22557 -10.21249 -10.21096 -10.20616 -10.19960 -10.19948 -10.19884 -10.19874 -10.19359 -10.16483 -9.48890 -9.47716 -8.70936 -7.25359 -7.24366 -7.24321 -7.24165 -7.23208 -7.23170 -6.54115 -6.52764 -6.52738 -2.65204 -2.64813 -2.64795 -2.63722 -2.63721 -1.09465 -1.06926 -1.05656 -0.98475 -0.96195 -0.93796 -0.90308 -0.90001 -0.88180 -0.85351 -0.82866 -0.81796 -0.80266 -0.80096 -0.75794 -0.75468 -0.72428 -0.70406 -0.67804 -0.66244 -0.65693 -0.64355 -0.62648 -0.60085 -0.59444 -0.58824 -0.58067 -0.54886 -0.53279 -0.52368 -0.51999 -0.51280 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2.69121 2.70523 2.70896 2.72022 2.72378 2.73100 2.73546 2.75412 2.76312 2.76565 2.77438 2.78117 2.79661 2.80482 2.81530 2.81802 2.82982 2.83329 2.83920 2.84726 2.85339 2.86402 2.87242 2.88347 2.89264 2.89971 2.90947 2.92017 2.93329 2.93852 2.94095 2.96012 2.97886 2.98644 2.99270 3.00223 3.02482 3.03061 3.03450 3.04520 3.05579 3.06512 3.08736 3.11900 3.12120 3.13924 3.16664 3.19569 3.20482 3.23589 3.24213 3.24717 3.26063 3.29811 3.32486 3.33734 3.35334 3.35874 3.36303 3.37419 3.39000 3.42227 3.45159 3.46782 3.47567 3.51335 3.54004 3.58958 3.60028 3.63015 3.64848 3.67430 3.68822 3.72103 3.76188 3.77371 3.78384 3.80884 3.81749 3.84034 3.85495 3.87880 3.93799 3.94531 3.95700 3.97848 4.00557 4.01303 4.01531 4.03147 4.04926 4.08681 4.11558 4.13821 4.14904 4.21443 4.22528 4.27000 4.29273 4.35341 4.37038 4.38386 4.47600 4.56580 4.60622 4.84068 4.85013 4.86763 4.95518 5.02838 5.10504 5.13149 5.16137 5.25510 5.26188 5.33680 5.40752 5.79447 5.82005 6.75537 7.54825 7.61441 7.75155 9.77647 9.91055 23.54639 23.60933 23.71950 23.85769 23.88005 23.89430 23.90358 23.92055 23.93370 23.94566 23.97176 23.98823 24.02723 24.02963 24.07751 24.12418 24.13412 24.14441 25.83053 26.12346 26.14387 26.40888 26.60385 26.85217 35.52519 35.55128 35.60415 35.65883 35.67563 48.00678 50.01879 50.03055 215.76833 215.92915 289.74490 289.80984 289.970981020 .81770 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 Br Cl Cl O O N N N N N 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 -0.046234 0.368958 0.362129 -0.310078 -0.447848 0.191671 0.757035 -0.097823 -0.069196 -0.117243 -0.321432 -0.097056 0.421561 0.121076 -0.299450 -0.797423 -0.569463 -0.420486 1.156333 -0.636328 -0.532325 -1.838555 -0.014235 1.030424 -0.263917 -0.109627 -0.067408 -0.285651 0.342488 0.185230 0.195296 0.174777 0.184456 0.199901 0.200659 0.333621 0.204915 0.181114 0.189227 0.178308 0.178445 0.184154 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br Cl Cl O O N N N N N C C C C C C C C C C C C C C C C C C -0.046234 0.368958 0.362129 -0.310078 -0.447848 0.534160 0.757035 -0.097823 0.264426 -0.117243 -0.321432 -0.097056 0.421561 0.121076 -0.299450 -0.612193 -0.374167 0.138647 1.156333 -0.435669 -0.532325 -1.838555 -0.014235 1.030424 -0.059002 0.071487 0.121820 0.255256 0.00000 2.53355976e+00 1.98854580e+00 1.07995904e+00 4.80707802e+02 3.02844237e+01 4.07494068e+02 1.40448767e+01 -1.50728551e+01 3.99651690e+02 -4.4784 -0.0107 -0.0096 -0.0080 1.0418 4.3571 13.6631 23.9856 31.5327 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0084 23.9255 31.4444 36.7637 44.5740 57.5267 70.1101 76.9628 90.5769 110.3755 113.1963 119.6689 127.5225 138.3403 147.3698 169.6407 183.8121 196.8327 213.7857 221.6106 250.6951 261.3101 275.9520 282.2314 316.9718 329.7538 338.6042 344.2925 373.4123 397.1362 402.2381 426.8643 447.9622 472.1830 483.0754 503.9785 519.6331 539.1462 556.7730 577.7056 581.5394 597.4244 621.7540 647.1517 666.5279 682.7574 719.3182 732.1922 763.0432 774.6637 779.0307 789.5169 810.2962 816.6062 837.4794 876.9309 891.2473 902.2395 912.0949 940.2579 968.9486 976.0917 1014.3894 1025.0518 1039.8692 1057.1366 1059.5189 1070.0462 1096.6859 1125.9201 1139.2640 1147.1771 1155.1922 1157.6527 1186.6116 1217.6173 1241.5185 1256.2829 1266.4845 1282.9349 1296.5639 1308.9185 1317.4296 1326.5490 1364.6560 1375.8543 1408.4497 1432.6439 1443.7036 1446.7509 1457.4980 1465.2186 1469.6774 1474.1890 1482.0892 1488.5612 1493.4432 1521.4053 1548.4479 1560.2983 1598.4067 1601.4142 1611.8616 1623.0903 1629.2227 1664.1551 3039.3376 3045.9491 3096.8919 3103.0192 3120.5387 3155.4015 3192.6889 3198.7103 3205.6862 3208.1590 3216.5777 3272.2355 3536.2868 3616.0208 7.1471 10.2585 10.1787 10.0591 3.5962 6.2077 7.2247 5.9592 4.9287 3.4309 1.4097 4.6135 4.8176 5.3835 1.5627 5.8206 11.5428 4.0030 8.6082 3.7097 4.9194 7.7809 8.4466 4.4280 6.7735 7.1218 7.5570 6.8629 5.1722 6.4519 6.2372 7.2495 7.5340 4.8358 2.3120 3.5704 2.5341 3.3431 2.9571 3.1214 2.5750 2.4776 4.3846 7.1082 5.7818 8.4084 6.2621 5.6078 4.7893 6.4040 4.2607 6.2869 5.9675 1.3161 1.7314 6.4307 1.5151 2.0526 2.3465 4.3630 1.3653 8.7565 1.3842 1.7317 8.0669 1.6697 5.3205 3.0272 3.0400 1.4498 1.9227 1.3078 1.4978 2.7869 1.6948 4.7730 2.8642 2.9816 1.9318 2.0961 2.8550 5.7420 2.7628 3.4597 6.5905 6.2550 1.2254 2.5187 2.4634 1.6929 1.5243 2.3047 1.0392 1.3593 2.5653 1.3894 1.2527 2.5137 5.2090 2.3472 5.7685 6.2787 6.2907 7.6023 5.1479 7.6435 1.0366 1.0352 1.0996 1.1046 1.1035 1.1028 1.0901 1.0925 1.0927 1.0930 1.0986 1.1007 1.0778 1.0796 0.0007 0.0035 0.0059 0.0080 0.0042 0.0121 0.0209 0.0208 0.0238 0.0246 0.0106 0.0389 0.0462 0.0607 0.0200 0.0987 0.2298 0.0914 0.2318 0.1073 0.1822 0.3130 0.3790 0.2078 0.4010 0.4563 0.5105 0.4793 0.4249 0.5995 0.5946 0.7783 0.8908 0.6352 0.3179 0.5343 0.4032 0.5726 0.5401 0.6138 0.5131 0.5210 0.9987 1.7540 1.5134 2.3094 1.9090 1.7713 1.6429 2.2643 1.5235 2.3089 2.3085 0.5171 0.7155 2.9136 0.7091 0.9845 1.1501 2.2726 0.7552 4.9154 0.8392 1.0721 5.1394 1.0994 3.5190 2.0422 2.1542 1.0828 1.4703 1.0140 1.1777 2.2005 1.4060 4.1693 2.6011 2.7725 1.8256 2.0327 2.8278 5.7962 2.8252 3.5871 7.2313 6.9762 1.4322 3.0458 3.0251 2.0876 1.9079 2.9153 1.3224 1.7405 3.3199 1.8139 1.6462 3.4282 7.3587 3.3667 8.6833 9.4869 9.6295 11.8000 8.0509 12.4719 5.6421 5.6589 6.2136 6.2667 6.3312 6.4690 6.5466 6.5860 6.6157 6.6283 6.6970 6.9443 7.9410 8.3173 0.0815 0.0266 0.1830 0.7850 12.6344 6.4913 1.4109 5.1701 7.1483 4.2864 6.9352 8.7801 12.4188 3.2189 1.5052 3.7107 0.6168 8.9235 4.2730 11.2159 2.1231 3.3021 6.9356 20.4465 9.4421 5.8155 8.7482 18.3136 2.7677 37.9561 22.4432 49.0441 11.0842 11.7804 52.4288 23.8211 28.9518 8.3560 86.0779 38.9818 71.6527 55.0718 31.2040 8.2043 1.1899 9.3140 10.1691 35.4430 22.6188 45.9219 24.2956 12.1167 68.0002 71.7775 30.1080 120.5946 55.5505 7.8440 12.9830 21.5823 0.6985 58.8037 1.1498 5.0906 57.2270 9.6440 80.4104 21.7485 35.8124 8.7527 10.3245 1.0710 20.9105 16.8883 7.9231 49.1667 1.8438 9.2453 54.2090 34.5086 30.7378 49.7057 91.1199 241.0410 125.3486 177.8378 6.5471 40.6832 64.3094 58.6039 56.8690 178.3989 17.0600 24.9003 262.7452 90.1778 53.4108 656.0442 307.0295 444.0044 587.0764 10.5652 58.0624 97.1951 106.2871 528.8206 20.5007 42.6273 13.0053 35.4002 20.7018 15.8043 8.7579 0.3177 5.4803 1.3509 2.6192 13.2715 261.7915 148.4755 0.02 0.02 0.12 0.00 0.09 0.08 0.06 0.06 -0.08 -0.01 0.01 -0.04 -0.06 -0.18 -0.09 0.00 -0.02 -0.07 0.01 0.01 -0.01 0.01 0.01 0.03 -0.09 -0.19 0.05 -0.02 -0.02 -0.05 -0.00 0.00 -0.04 0.03 0.09 -0.04 -0.03 -0.06 -0.01 0.00 0.00 -0.03 -0.00 -0.00 -0.05 0.03 0.11 0.00 -0.03 -0.04 0.03 0.06 0.14 -0.07 0.00 0.05 0.03 0.01 0.01 0.01 -0.06 -0.15 -0.02 0.00 0.00 -0.05 0.01 0.01 0.05 0.02 0.03 -0.08 0.02 0.02 -0.11 -0.03 -0.02 -0.08 -0.01 0.00 -0.11 -0.14 -0.28 0.04 0.00 -0.03 -0.08 0.05 0.17 0.01 -0.05 -0.08 0.05 0.08 0.16 -0.07 0.05 0.14 -0.12 0.08 0.16 -0.05 0.01 0.01 0.02 -0.09 -0.16 0.11 0.03 0.04 -0.14 -0.05 -0.04 -0.08 -0.02 -0.00 -0.13 -0.15 -0.34 0.02 -0.21 -0.27 0.09 -0.11 -0.29 0.02 -0.09 0.07 0.02 -0.05 0.29 -0.03 0.01 -0.15 0.05 -0.00 -0.13 -0.04 0.02 -0.03 0.01 -0.01 -0.11 -0.01 0.03 -0.04 -0.01 0.01 0.01 -0.00 -0.08 0.04 -0.03 0.16 -0.01 -0.02 -0.01 -0.06 -0.00 -0.00 -0.06 0.00 -0.03 0.02 -0.01 -0.01 -0.08 -0.01 -0.01 -0.11 -0.02 -0.02 0.04 -0.01 -0.04 0.12 -0.02 0.02 -0.15 0.01 -0.03 0.14 -0.02 -0.06 -0.05 -0.00 -0.03 0.01 -0.01 0.09 -0.05 -0.00 -0.04 0.00 0.00 0.10 -0.10 0.03 0.19 -0.10 0.04 0.24 -0.02 -0.01 0.26 -0.07 0.02 -0.07 0.03 -0.02 -0.00 -0.09 0.00 -0.01 0.05 -0.01 -0.05 0.19 -0.03 0.04 -0.15 0.03 0.05 -0.19 0.04 -0.03 -0.19 -0.03 -0.10 -0.07 0.00 -0.12 0.08 -0.04 0.20 -0.14 0.05 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4613.5366092 5.001E-9 1.102E-5 0.2996507 0.3258443 -4613.2107649 -4613.2098207 -4613.2971691 -21.8986622,22.7484831,-0.8498209,1.8037324,2.8424826,6.5369217 C01 [X(C18H14Br1Cl2N5O2)] 2.4572131 2.1110724 1.0222662 -0.5129954 -0.338542 0.1161558 -0.2734372 -0.2375843 0.0707751 0.0989579 0.0689076 -0.0426571 -1.2381051 -0.0251318 -0.0999447 -0.0451638 -0.1013299 -0.0177843 -0.0914358 -0.0255064 -0.1555227 -0.1261942 0.0697472 -0.2460027 0.050071 -0.1703677 0.2275842 -0.2406987 0.2251738 -0.9186002 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Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H14BrCl2N5O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.03489999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8952,-2.2536,-.1179;6.8826,-.8893,.4564;-.7325,2.0682,1.0268;.715,.2599,-1.7493;1.1075,-.8817,2.7627;.9578,-1.2215,-.0186;-2.1098,.3521,-1.0988;-3.401,-.0219,-.9246;2.4009,.9625,2.9911;-2.203,2.0618,-2.6953;2.3749,-1.1387,.0744;3.1791,-1.5721,-.9915;2.9515,-.6284,1.2527;-1.2381,-.6459,-.7566;.2305,-.4856,-.8964;4.5683,-1.4783,-.8561;4.3395,-.5523,1.372;2.5924,-2.1417,-2.2539;5.126,-.9761,.3098;-2.0006,-1.7253,-.3534;2.0781,-.1933,2.3955;-1.8175,1.6994,-1.4791;-3.3237,-1.2699,-.4878;-1.1859,2.5722,-.5897;-.9189,3.8714,-1.0038;-1.9608,3.3186,-3.086;-1.3139,4.2503,-2.281;1.633,1.4898,4.1125;.4818,-1.5494,.8154;5.2061,-1.818,-1.6626;4.7965,-.1787,2.2788;3.3227,-2.7707,-2.7646;1.7008,-2.7367,-2.0451;2.2947,-1.3406,-2.936;-1.6519,-2.6951,-.0405;3.1629,1.5117,2.6197;-.4244,4.5661,-.3371;-2.2922,3.5836,-4.083;-1.127,5.2532,-2.643;.5922,1.6597,3.8269;2.0769,2.4346,4.4192;1.6512,.7942,4.9539; oldchk=opt-b3lyp-pople.chk #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 Chlorantraniliprole CONF26 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 79 35 35 16 16 14 14 14 14 14 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 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 0 0 2 2 2 2 2 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 24.5000000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 772 A 742 A 742 1212 772 121 121 3399.5689519160 42 42 42 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 -0.0537712850 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 11.870413 0.000000 6.108735 8.189093 0.000000 6.360269 6.650207 3.615531 0.000000 6.797937 6.218587 3.886016 4.670757 0.000000 5.944113 5.953058 3.843482 2.291081 2.805980 0.000000 3.938340 9.209929 3.059404 2.900189 5.175391 3.612978 0.000000 2.804328 10.412074 3.911173 4.207206 5.887458 4.610771 1.355487 0.000000 8.558172 5.471605 3.859980 5.080114 2.264125 3.988800 6.119337 7.068515 0.000000 5.702119 10.059321 4.002009 3.557594 7.029480 5.285454 2.341054 2.985333 7.398598 0.000000 7.357603 4.530681 4.565903 2.835074 2.983184 1.422577 4.869495 5.967128 3.594790 6.234768 0.000000 8.149940 4.034691 5.711946 3.162652 4.343145 2.450249 5.629107 6.760566 4.784465 6.713822 1.403876 0.000000 8.129571 4.019391 4.571051 3.847479 2.396831 2.437754 5.666357 6.742584 2.419928 7.027978 1.407517 2.445198 0.000000 4.045577 8.214414 3.286751 2.370765 4.235956 2.387091 1.368586 2.257343 5.465801 3.467180 3.740012 4.519398 4.646559 0.000000 5.477643 6.800240 3.338900 1.232025 3.783585 1.356906 2.493965 3.661088 4.681940 3.955671 2.442886 3.143842 3.470283 1.483959 0.000000 9.523770 2.725070 6.649883 4.320497 5.042717 3.715189 6.928614 8.101503 5.045366 7.859052 2.406638 1.398872 2.789862 5.866571 4.450051 0.000000 9.507508 2.723825 5.719348 4.851716 3.533892 3.717135 6.965328 8.091368 2.945145 8.135113 2.426299 2.823618 1.395167 5.970700 4.694010 2.423714 0.000000 7.787072 5.226895 6.288153 3.089758 5.381380 2.918091 5.446459 6.494681 6.097740 6.392172 2.544498 1.504066 3.836043 4.376292 3.188049 2.509559 4.327318 0.000000 10.111305 1.764843 6.641059 5.022417 4.708941 4.188284 7.490329 8.668535 4.286398 8.483723 2.765891 2.416429 2.395480 6.461285 5.065698 1.386621 1.387971 3.788196 0.000000 2.951796 8.959113 4.231324 3.641979 4.481311 3.019624 2.209858 2.277982 6.146826 4.457368 4.435358 5.221109 5.320335 1.381703 2.609526 6.592676 6.674532 4.988058 7.196483 0.000000 7.693440 5.227538 3.858414 4.386705 1.245367 2.853096 5.481454 6.408841 1.339674 7.023503 2.523744 3.819096 1.502712 4.597641 3.786299 4.292451 2.508012 5.067332 3.775234 5.151666 0.000000 5.191529 9.281085 2.755465 2.925522 5.762881 4.285724 1.430142 2.403712 6.190352 1.326292 5.295740 5.992213 5.968622 2.521572 3.050936 7.159850 7.148903 5.899254 7.653122 3.609691 5.811248 0.000000 1.890518 10.256940 4.489025 4.499182 5.509268 4.307430 2.116103 1.324528 7.060994 4.150842 5.727809 6.529294 6.543617 2.193462 3.662588 7.903290 7.918205 6.235328 8.492339 1.405746 6.217098 3.473961 0.000000 6.104946 8.841725 1.752871 3.210127 5.331777 4.394781 2.457956 3.427554 5.317735 2.393420 5.185695 6.032418 5.545815 3.222883 3.383873 7.041840 6.643799 6.266216 7.296519 4.380480 5.216615 1.397026 4.398015 0.000000 7.356103 9.255254 2.722075 4.033462 6.394185 5.516447 3.716551 4.617882 5.953357 2.790079 6.092103 6.813682 6.349828 4.535369 4.507405 7.664877 7.270782 7.074552 7.859068 5.737344 6.087656 2.398105 5.699364 1.389520 0.000000 6.961979 10.414463 4.470690 4.278128 7.827165 6.208074 3.573620 4.231292 7.842638 1.338137 6.975298 7.397621 7.650736 4.654609 4.905919 8.403058 8.634301 7.158101 8.955389 5.736684 7.661149 2.285650 5.446272 2.718289 2.393068 0.000000 7.733407 10.054415 4.005080 4.508076 7.592077 6.341948 4.150503 4.944383 7.239074 2.398228 6.942425 7.466643 7.381206 5.128590 5.170230 8.333494 8.268604 7.491152 8.689071 6.316284 7.288402 2.720935 6.142261 2.385949 1.389477 1.390964 0.000000 8.632854 6.825336 3.930897 6.059446 2.778846 4.987286 6.516172 7.280022 1.457902 7.835064 4.875004 6.149585 3.795246 6.042603 5.564076 6.489452 4.359552 7.391860 5.722098 6.594264 2.445200 6.573882 7.303931 5.588258 6.193676 8.250996 7.561851 0.000000 5.502569 6.444785 3.821830 3.147359 2.151602 1.014733 3.741166 4.520709 3.837504 5.707372 2.074086 3.246741 2.671906 2.499125 2.031074 4.415713 4.023177 3.771786 4.706720 2.749393 2.623772 4.594165 4.032128 4.662962 5.887040 6.699597 6.815346 4.629569 0.000000 10.227929 2.857195 7.589570 4.949219 6.103966 4.594138 7.651738 8.823357 6.103794 8.426950 3.390273 2.149251 3.872592 6.612259 5.207515 1.082846 3.400241 2.699213 2.146051 7.325187 5.375104 7.857216 8.627713 7.828260 8.385620 8.931679 8.928426 7.553823 5.341505 0.000000 10.196933 2.859639 6.098023 5.751239 3.786447 4.593546 7.706274 8.802549 2.747440 8.874349 3.412422 3.905446 2.158491 6.771150 5.569951 3.401274 1.081979 5.408936 2.149698 7.451224 2.720908 7.835406 8.647668 7.182233 7.735956 9.309862 8.817297 4.019255 4.757850 4.288270 0.000000 8.649003 5.156375 7.364404 4.124972 6.247165 3.941234 6.483752 7.493276 6.922035 7.341084 3.409097 2.145007 4.567941 5.417351 4.274721 2.619952 4.802805 1.090805 3.990589 5.936657 5.900766 6.932244 7.184061 7.321494 8.075259 8.068363 8.427756 8.264516 4.730651 2.381044 5.858882 0.000000 6.888721 6.043309 6.200382 3.168398 5.187340 2.637173 4.995723 5.886770 6.287881 6.219998 2.738707 2.156753 4.109093 3.830005 2.923796 3.349534 4.838469 1.092039 4.514113 4.193469 5.131327 5.690166 5.461008 6.215764 7.184336 7.152439 7.613316 7.468893 3.328429 3.643774 5.901061 1.774608 0.000000 7.776177 5.723753 6.040493 2.542678 5.839137 3.211344 5.063612 6.182644 6.359705 5.644800 3.018270 2.148651 4.299271 4.208671 3.025156 3.084465 4.833368 1.093386 4.322560 5.026633 5.457859 5.317357 6.129015 5.738438 6.420756 6.311908 6.686540 7.624361 4.171733 3.213350 5.899408 1.769554 1.759340 0.000000 3.274119 8.737543 4.967220 4.153779 4.331305 2.997039 3.258117 3.314697 6.244458 5.475410 4.318625 5.050131 5.209059 2.209779 3.026174 6.390271 6.517867 4.818639 7.001202 1.077003 5.109379 4.626976 2.241945 5.316314 6.677164 6.747930 7.305649 6.749108 2.568541 7.101525 7.300147 5.672096 3.906513 5.078750 0.000000 9.306133 4.927500 4.245121 5.162132 3.158073 4.392399 6.555367 7.615656 1.009991 7.572592 3.758158 4.748803 2.548196 5.951770 4.995117 4.795453 2.683474 6.117554 3.921523 6.780787 2.033183 6.452847 7.711644 5.507866 5.946369 7.878602 7.180408 2.137691 4.451307 5.796472 2.375363 6.881522 6.476633 6.305168 6.924954 0.000000 8.157468 9.153299 2.862589 4.672917 6.452460 5.958911 4.601955 5.500396 5.660859 3.872399 6.367937 7.147828 6.395854 5.291797 5.124606 7.856898 7.198156 7.600609 7.870289 6.485882 6.031710 3.385613 6.518223 2.149216 1.082379 3.387226 2.160891 5.787575 6.288794 8.614849 7.524234 8.588510 7.795165 7.002652 7.370153 5.562454 0.000000 7.521344 11.170915 5.553241 5.053335 8.852139 7.083165 4.402371 4.919739 8.884689 2.061400 7.833677 8.128569 8.585242 5.483107 5.751226 9.115978 9.531060 7.744884 9.752789 6.494578 8.679582 3.248928 6.127453 3.801282 3.383770 1.083508 2.156100 9.325094 7.618197 9.552971 10.240918 8.581515 7.748751 6.826646 7.494910 8.886866 4.299451 0.000000 8.770806 10.558899 4.875097 5.396756 8.476529 7.290826 5.231680 5.995791 7.911953 3.368241 7.778480 8.237430 8.148843 6.194358 6.150391 8.996795 8.927837 8.286709 9.307177 7.396283 8.082282 3.802676 7.212530 3.377411 2.153898 2.152745 1.082459 8.210832 7.798983 9.543118 9.424310 9.175967 8.496624 7.434568 8.379937 7.752286 2.506529 2.493738 0.000000 7.809372 7.578036 3.124434 5.750543 2.803009 4.819004 5.768233 6.430368 2.111019 7.107246 5.009027 6.352509 4.174741 5.447417 5.200291 6.898341 4.996179 7.444970 6.314505 5.971243 2.773187 5.827623 6.521732 4.847691 5.523639 7.553624 6.902883 1.092609 4.402234 7.969741 4.842827 8.398361 7.418761 7.591914 6.241494 2.843919 5.178715 8.636334 7.597842 0.000000 9.548555 7.060166 4.419927 6.680973 3.831653 5.857783 7.232826 8.037309 2.076452 8.311003 5.633335 6.822390 4.491517 6.875205 6.339810 7.024729 4.829714 8.107940 6.149542 7.530545 3.316792 7.106124 8.183447 5.979476 6.359955 8.568163 7.725748 1.088041 5.603949 8.053837 4.336700 8.958508 8.286821 8.270371 7.752812 2.295520 5.781247 9.627915 8.251327 1.776463 0.000000 8.824253 7.101328 4.767341 6.789377 2.811694 5.410145 7.139738 7.794086 2.107900 8.658631 5.298051 6.578957 4.172983 6.559912 6.154923 6.886965 4.676549 7.839531 6.064321 6.917468 2.775411 7.364431 7.656526 6.476265 7.181192 9.168396 8.548687 1.091815 4.897690 7.952286 4.242161 8.664787 7.839413 8.198931 6.930308 2.872045 6.821313 10.246774 9.236541 1.772269 1.777070 0.000000 C18H14BrCl2N5O2 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 0 469.03489999999977 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0.1830151 0.0739020 0.0674120 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= 742 RedAO= T EigKep= 1.12D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 7.64D-07 NBFU= 738 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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -4613.53660919263 -4613.53660919 1 4.603667231412e+03 -1.774700570203e+04 5.130278343464e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414371397 LenY= 1413774641 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. PT1268.300S 2024-08-23T01:27:26.000 -482.84691 -101.57403 -101.56258 -62.49966 -56.32013 -56.31609 -56.31598 -19.12093 -19.10970 -14.42423 -14.36605 -14.36280 -14.35336 -14.34167 -10.31054 -10.29386 -10.28037 -10.26470 -10.26380 -10.24800 -10.24521 -10.23748 -10.22557 -10.21249 -10.21096 -10.20616 -10.19960 -10.19948 -10.19884 -10.19874 -10.19359 -10.16483 -9.48890 -9.47716 -8.70936 -7.25359 -7.24366 -7.24321 -7.24165 -7.23208 -7.23170 -6.54115 -6.52764 -6.52738 -2.65204 -2.64813 -2.64795 -2.63722 -2.63721 -1.09465 -1.06926 -1.05656 -0.98475 -0.96195 -0.93796 -0.90308 -0.90001 -0.88180 -0.85351 -0.82866 -0.81796 -0.80266 -0.80096 -0.75794 -0.75468 -0.72428 -0.70406 -0.67804 -0.66244 -0.65693 -0.64355 -0.62648 -0.60085 -0.59444 -0.58824 -0.58067 -0.54886 -0.53279 -0.52368 -0.51999 -0.51280 -0.49871 -0.48116 -0.47867 -0.47388 -0.47156 -0.46153 -0.45777 -0.45347 -0.44656 -0.43836 -0.43504 -0.42976 -0.42769 -0.42641 -0.41927 -0.40937 -0.40520 -0.39951 -0.39752 -0.39027 -0.37886 -0.37614 -0.36995 -0.34966 -0.34169 -0.33973 -0.33505 -0.32712 -0.31220 -0.31042 -0.30834 -0.29969 -0.29609 -0.28966 -0.28574 -0.27784 -0.27568 -0.26801 -0.26267 -0.24982 -0.06987 -0.05765 -0.05070 -0.04125 -0.02823 -0.02051 -0.00589 -0.00070 0.00357 0.00500 0.00748 0.01463 0.01878 0.02137 0.02500 0.03113 0.03371 0.03453 0.03872 0.04370 0.04585 0.04860 0.04996 0.05477 0.05636 0.05885 0.05946 0.06603 0.06725 0.07004 0.07601 0.07779 0.07972 0.08555 0.08817 0.09129 0.09457 0.09565 0.09744 0.10135 0.10479 0.10672 0.10913 0.11267 0.11465 0.11830 0.12145 0.12601 0.12793 0.13080 0.13175 0.13613 0.13992 0.14163 0.14247 0.14614 0.14970 0.15243 0.15508 0.15653 0.15824 0.16072 0.16496 0.16932 0.17023 0.17184 0.17307 0.17799 0.18195 0.18406 0.18541 0.18850 0.18902 0.19382 0.19616 0.19765 0.19992 0.20065 0.20251 0.20498 0.20721 0.20861 0.21096 0.21403 0.21634 0.21739 0.22162 0.22538 0.22834 0.22866 0.23221 0.23481 0.23611 0.23776 0.24000 0.24185 0.24622 0.24929 0.25411 0.25795 0.25894 0.26013 0.26268 0.26425 0.26658 0.26920 0.27282 0.27666 0.27930 0.28045 0.28534 0.28753 0.28848 0.29313 0.29533 0.29783 0.30171 0.30356 0.30817 0.31165 0.31273 0.31540 0.31807 0.32395 0.33016 0.33433 0.33579 0.33703 0.34070 0.34347 0.34890 0.35252 0.35743 0.36036 0.36065 0.36290 0.36874 0.37399 0.37464 0.38135 0.38425 0.38742 0.38913 0.39497 0.40067 0.40452 0.41285 0.41419 0.41930 0.42301 0.42639 0.43188 0.43668 0.43880 0.44872 0.45261 0.45851 0.46132 0.46697 0.47232 0.47832 0.48207 0.49029 0.49511 0.49690 0.50657 0.51132 0.51847 0.52349 0.52630 0.53558 0.54008 0.54363 0.55272 0.55480 0.55525 0.56037 0.56864 0.57476 0.57846 0.57981 0.58482 0.58595 0.59433 0.59975 0.60392 0.61056 0.61372 0.62302 0.62389 0.62893 0.63204 0.63998 0.64297 0.64804 0.65352 0.65716 0.66106 0.66748 0.67200 0.67597 0.67882 0.68265 0.68917 0.69088 0.69459 0.69747 0.70496 0.70672 0.71092 0.71435 0.71856 0.71866 0.72453 0.73366 0.73668 0.73875 0.74198 0.74712 0.75059 0.75568 0.76551 0.76751 0.76994 0.77248 0.77667 0.78686 0.80085 0.80428 0.81071 0.81837 0.82238 0.83613 0.83960 0.84500 0.84639 0.85548 0.85900 0.86329 0.86561 0.86724 0.87034 0.87415 0.88304 0.88959 0.89147 0.89930 0.90360 0.90525 0.91028 0.91677 0.91869 0.93093 0.93365 0.93618 0.94516 0.94846 0.95067 0.95676 0.96165 0.96407 0.96814 0.97316 0.98790 0.99494 1.00132 1.00926 1.01065 1.02258 1.02515 1.02847 1.03415 1.04031 1.04607 1.04855 1.05414 1.06128 1.07074 1.07456 1.08317 1.09485 1.10118 1.11354 1.11677 1.12249 1.12527 1.12949 1.13737 1.16250 1.17203 1.18099 1.19406 1.20243 1.20827 1.21299 1.21893 1.23773 1.24855 1.25454 1.26083 1.26630 1.27134 1.28398 1.28872 1.29720 1.30252 1.30884 1.31252 1.32203 1.33727 1.35227 1.35358 1.36928 1.37869 1.38899 1.40159 1.42079 1.42571 1.44224 1.46024 1.46662 1.47169 1.47802 1.48702 1.49825 1.50963 1.51860 1.52398 1.53719 1.53939 1.54602 1.55124 1.55852 1.57420 1.57658 1.58106 1.58319 1.58505 1.59221 1.59903 1.61197 1.62200 1.63086 1.63424 1.64732 1.65280 1.66694 1.67088 1.67631 1.67959 1.69107 1.69502 1.70498 1.71387 1.72148 1.72799 1.74208 1.74459 1.74996 1.75161 1.76385 1.77284 1.78084 1.79666 1.80025 1.81237 1.82388 1.83721 1.84416 1.85239 1.86420 1.87821 1.88890 1.90010 1.90351 1.91457 1.91775 1.92341 1.92511 1.92837 1.94572 1.95635 1.95886 1.96055 1.96839 1.97513 1.99544 2.00627 2.00816 2.02385 2.02514 2.02863 2.04339 2.05702 2.06329 2.06683 2.07787 2.08601 2.09042 2.10103 2.11395 2.12306 2.12930 2.13876 2.14446 2.15807 2.16805 2.18213 2.19726 2.21030 2.22730 2.25216 2.26313 2.26481 2.27729 2.28878 2.31187 2.31681 2.32803 2.33424 2.35657 2.36473 2.37122 2.38222 2.39050 2.40496 2.42052 2.42244 2.42785 2.46376 2.46754 2.47355 2.49439 2.49896 2.51012 2.51434 2.52822 2.53854 2.54792 2.55537 2.56567 2.57149 2.57780 2.58416 2.59435 2.60066 2.61561 2.62293 2.63435 2.64843 2.65862 2.66782 2.66948 2.68051 2.69121 2.70523 2.70896 2.72022 2.72378 2.73100 2.73546 2.75412 2.76312 2.76565 2.77438 2.78117 2.79661 2.80482 2.81530 2.81802 2.82982 2.83329 2.83920 2.84726 2.85339 2.86402 2.87242 2.88347 2.89264 2.89971 2.90947 2.92017 2.93329 2.93852 2.94095 2.96012 2.97886 2.98644 2.99270 3.00223 3.02482 3.03061 3.03450 3.04520 3.05579 3.06512 3.08736 3.11900 3.12120 3.13924 3.16664 3.19569 3.20482 3.23589 3.24213 3.24717 3.26063 3.29811 3.32486 3.33734 3.35334 3.35874 3.36303 3.37419 3.39000 3.42227 3.45159 3.46782 3.47567 3.51335 3.54004 3.58958 3.60028 3.63015 3.64848 3.67430 3.68822 3.72103 3.76188 3.77371 3.78384 3.80884 3.81749 3.84034 3.85495 3.87880 3.93799 3.94531 3.95700 3.97848 4.00557 4.01303 4.01531 4.03147 4.04926 4.08681 4.11558 4.13821 4.14904 4.21443 4.22528 4.27000 4.29273 4.35341 4.37038 4.38386 4.47600 4.56580 4.60622 4.84068 4.85013 4.86763 4.95518 5.02838 5.10504 5.13149 5.16137 5.25510 5.26188 5.33680 5.40752 5.79447 5.82005 6.75537 7.54825 7.61441 7.75155 9.77647 9.91055 23.54639 23.60933 23.71950 23.85769 23.88005 23.89430 23.90358 23.92055 23.93370 23.94566 23.97176 23.98823 24.02723 24.02963 24.07751 24.12418 24.13412 24.14441 25.83053 26.12346 26.14387 26.40888 26.60385 26.85217 35.52519 35.55128 35.60415 35.65883 35.67563 48.00678 50.01879 50.03055 215.76833 215.92915 289.74490 289.80984 289.970981020 .81770 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 Br Cl Cl O O N N N N N 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 -0.046234 0.368958 0.362129 -0.310078 -0.447848 0.191671 0.757035 -0.097823 -0.069196 -0.117243 -0.321432 -0.097056 0.421561 0.121076 -0.299450 -0.797423 -0.569463 -0.420486 1.156333 -0.636329 -0.532325 -1.838555 -0.014235 1.030425 -0.263917 -0.109627 -0.067408 -0.285651 0.342488 0.185230 0.195296 0.174777 0.184456 0.199901 0.200659 0.333621 0.204915 0.181114 0.189227 0.178308 0.178445 0.184154 -0.00000 6.4397 5.0544 2.7450 8.6343 -207.7102 -155.5806 -177.7168 0.0555 8.6004 15.5519 -27.3743 24.7553 2.6190 0.0555 8.6004 15.5519 -64.5811 103.2191 57.4531 -105.8127 5.2200 61.6542 30.7349 4.4848 -19.8558 48.6796 -13476.4280 -3176.8606 -2652.3999 543.1076 137.6458 136.4606 -117.5710 52.1974 124.8795 -2668.6358 -2367.7488 -1119.6999 42.2010 83.5321 131.0886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Chlorantraniliprole CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4613.5366092 RMSD=6.292e-09 Dipole=2.4572126,2.1110728,1.0222664 Quadrupole=-21.8986567,22.748475,-0.8498183,1.8037304,2.8424877,6.5369227 PG=C01 [X(C18H14Br1Cl2N5O2)] 0 -4.8951548735 -2.2536354871 -0.1178913379 0 6.88259143 -0.8892585793 0.4564487842 0 -0.7324763676 2.0682273418 1.0267704272 0 0.7149907066 0.2598666499 -1.7493307144 0 1.1074890518 -0.8816999912 2.7627352413 0 0.9578251447 -1.2215302916 -0.0185662443 0 -2.1097899592 0.3521454699 -1.0987941569 0 -3.400964742 -0.0218611062 -0.9246334154 0 2.4009477192 0.9625044158 2.9910706161 0 -2.2029746576 2.0618461463 -2.6952818067 0 2.3749404174 -1.1387198174 0.0744470246 0 3.1791139568 -1.5721311188 -0.9915396412 0 2.9515027352 -0.628393631 1.2526854505 0 -1.2381133799 -0.6459157456 -0.7566219749 0 0.2305219012 -0.4856221067 -0.8964406558 0 4.5682520253 -1.4783093814 -0.8561276645 0 4.3394735858 -0.5522859227 1.3719954772 0 2.592390842 -2.1416677628 -2.2539173765 0 5.1259963493 -0.9761015023 0.3098162976 0 -2.0005850939 -1.7253373349 -0.3533998623 0 2.0781340771 -0.1932732182 2.3955075026 0 -1.81745431 1.6994430728 -1.479104466 0 -3.3236982263 -1.2698887726 -0.4877914827 0 -1.1858562103 2.5722180936 -0.5897063091 0 -0.9188830386 3.8714454862 -1.003832361 0 -1.9608471054 3.3185590652 -3.085995163 0 -1.3139089257 4.2503159859 -2.280961297 0 1.6329783524 1.4897720306 4.1125386249 0 0.4817647767 -1.5494153366 0.8154248168 0 5.2060667088 -1.8179886663 -1.6625808211 0 4.7964986401 -0.1787242819 2.2787805358 0 3.3226748468 -2.7707415577 -2.7646102676 0 1.7008234206 -2.7366969517 -2.0451168428 0 2.2946774793 -1.3406461905 -2.9359905731 0 -1.6518551218 -2.6950741466 -0.0404583954 0 3.1628948095 1.5116807583 2.6196888254 0 -0.4244115594 4.5660913219 -0.337117093 0 -2.2921866966 3.5836008625 -4.0829688517 0 -1.1270493035 5.2531929262 -2.6429535081 0 0.5921622781 1.6597394616 3.8268697733 0 2.0769319582 2.4345905419 4.419226288 0 1.6511975152 0.7942165945 4.9539244768 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H14BrCl2N5O2)] 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 0 469.03489999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8952,-2.2536,-.1179;6.8826,-.8893,.4564;-.7325,2.0682,1.0268;.715,.2599,-1.7493;1.1075,-.8817,2.7627;.9578,-1.2215,-.0186;-2.1098,.3521,-1.0988;-3.401,-.0219,-.9246;2.4009,.9625,2.9911;-2.203,2.0618,-2.6953;2.3749,-1.1387,.0744;3.1791,-1.5721,-.9915;2.9515,-.6284,1.2527;-1.2381,-.6459,-.7566;.2305,-.4856,-.8964;4.5683,-1.4783,-.8561;4.3395,-.5523,1.372;2.5924,-2.1417,-2.2539;5.126,-.9761,.3098;-2.0006,-1.7253,-.3534;2.0781,-.1933,2.3955;-1.8175,1.6994,-1.4791;-3.3237,-1.2699,-.4878;-1.1859,2.5722,-.5897;-.9189,3.8714,-1.0038;-1.9608,3.3186,-3.086;-1.3139,4.2503,-2.281;1.633,1.4898,4.1125;.4818,-1.5494,.8154;5.2061,-1.818,-1.6626;4.7965,-.1787,2.2788;3.3227,-2.7707,-2.7646;1.7008,-2.7367,-2.0451;2.2947,-1.3406,-2.936;-1.6519,-2.6951,-.0405;3.1629,1.5117,2.6197;-.4244,4.5661,-.3371;-2.2922,3.5836,-4.083;-1.127,5.2532,-2.643;.5922,1.6597,3.8269;2.0769,2.4346,4.4192;1.6512,.7942,4.9539; oldchk=opt-b3lyp-pople.chk #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 Chlorantraniliprole CONF26 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 79 35 35 16 16 14 14 14 14 14 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 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 0 0 2 2 2 2 2 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 24.5000000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 772 A 742 A 742 1212 772 121 121 3399.5689519160 42 42 42 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 -0.0537712850 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 11.870413 0.000000 6.108735 8.189093 0.000000 6.360269 6.650207 3.615531 0.000000 6.797937 6.218587 3.886016 4.670757 0.000000 5.944113 5.953058 3.843482 2.291081 2.805980 0.000000 3.938340 9.209929 3.059404 2.900189 5.175391 3.612978 0.000000 2.804328 10.412074 3.911173 4.207206 5.887458 4.610771 1.355487 0.000000 8.558172 5.471605 3.859980 5.080114 2.264125 3.988800 6.119337 7.068515 0.000000 5.702119 10.059321 4.002009 3.557594 7.029480 5.285454 2.341054 2.985333 7.398598 0.000000 7.357603 4.530681 4.565903 2.835074 2.983184 1.422577 4.869495 5.967128 3.594790 6.234768 0.000000 8.149940 4.034691 5.711946 3.162652 4.343145 2.450249 5.629107 6.760566 4.784465 6.713822 1.403876 0.000000 8.129571 4.019391 4.571051 3.847479 2.396831 2.437754 5.666357 6.742584 2.419928 7.027978 1.407517 2.445198 0.000000 4.045577 8.214414 3.286751 2.370765 4.235956 2.387091 1.368586 2.257343 5.465801 3.467180 3.740012 4.519398 4.646559 0.000000 5.477643 6.800240 3.338900 1.232025 3.783585 1.356906 2.493965 3.661088 4.681940 3.955671 2.442886 3.143842 3.470283 1.483959 0.000000 9.523770 2.725070 6.649883 4.320497 5.042717 3.715189 6.928614 8.101503 5.045366 7.859052 2.406638 1.398872 2.789862 5.866571 4.450051 0.000000 9.507508 2.723825 5.719348 4.851716 3.533892 3.717135 6.965328 8.091368 2.945145 8.135113 2.426299 2.823618 1.395167 5.970700 4.694010 2.423714 0.000000 7.787072 5.226895 6.288153 3.089758 5.381380 2.918091 5.446459 6.494681 6.097740 6.392172 2.544498 1.504066 3.836043 4.376292 3.188049 2.509559 4.327318 0.000000 10.111305 1.764843 6.641059 5.022417 4.708941 4.188284 7.490329 8.668535 4.286398 8.483723 2.765891 2.416429 2.395480 6.461285 5.065698 1.386621 1.387971 3.788196 0.000000 2.951796 8.959113 4.231324 3.641979 4.481311 3.019624 2.209858 2.277982 6.146826 4.457368 4.435358 5.221109 5.320335 1.381703 2.609526 6.592676 6.674532 4.988058 7.196483 0.000000 7.693440 5.227538 3.858414 4.386705 1.245367 2.853096 5.481454 6.408841 1.339674 7.023503 2.523744 3.819096 1.502712 4.597641 3.786299 4.292451 2.508012 5.067332 3.775234 5.151666 0.000000 5.191529 9.281085 2.755465 2.925522 5.762881 4.285724 1.430142 2.403712 6.190352 1.326292 5.295740 5.992213 5.968622 2.521572 3.050936 7.159850 7.148903 5.899254 7.653122 3.609691 5.811248 0.000000 1.890518 10.256940 4.489025 4.499182 5.509268 4.307430 2.116103 1.324528 7.060994 4.150842 5.727809 6.529294 6.543617 2.193462 3.662588 7.903290 7.918205 6.235328 8.492339 1.405746 6.217098 3.473961 0.000000 6.104946 8.841725 1.752871 3.210127 5.331777 4.394781 2.457956 3.427554 5.317735 2.393420 5.185695 6.032418 5.545815 3.222883 3.383873 7.041840 6.643799 6.266216 7.296519 4.380480 5.216615 1.397026 4.398015 0.000000 7.356103 9.255254 2.722075 4.033462 6.394185 5.516447 3.716551 4.617882 5.953357 2.790079 6.092103 6.813682 6.349828 4.535369 4.507405 7.664877 7.270782 7.074552 7.859068 5.737344 6.087656 2.398105 5.699364 1.389520 0.000000 6.961979 10.414463 4.470690 4.278128 7.827165 6.208074 3.573620 4.231292 7.842638 1.338137 6.975298 7.397621 7.650736 4.654609 4.905919 8.403058 8.634301 7.158101 8.955389 5.736684 7.661149 2.285650 5.446272 2.718289 2.393068 0.000000 7.733407 10.054415 4.005080 4.508076 7.592077 6.341948 4.150503 4.944383 7.239074 2.398228 6.942425 7.466643 7.381206 5.128590 5.170230 8.333494 8.268604 7.491152 8.689071 6.316284 7.288402 2.720935 6.142261 2.385949 1.389477 1.390964 0.000000 8.632854 6.825336 3.930897 6.059446 2.778846 4.987286 6.516172 7.280022 1.457902 7.835064 4.875004 6.149585 3.795246 6.042603 5.564076 6.489452 4.359552 7.391860 5.722098 6.594264 2.445200 6.573882 7.303931 5.588258 6.193676 8.250996 7.561851 0.000000 5.502569 6.444785 3.821830 3.147359 2.151602 1.014733 3.741166 4.520709 3.837504 5.707372 2.074086 3.246741 2.671906 2.499125 2.031074 4.415713 4.023177 3.771786 4.706720 2.749393 2.623772 4.594165 4.032128 4.662962 5.887040 6.699597 6.815346 4.629569 0.000000 10.227929 2.857195 7.589570 4.949219 6.103966 4.594138 7.651738 8.823357 6.103794 8.426950 3.390273 2.149251 3.872592 6.612259 5.207515 1.082846 3.400241 2.699213 2.146051 7.325187 5.375104 7.857216 8.627713 7.828260 8.385620 8.931679 8.928426 7.553823 5.341505 0.000000 10.196933 2.859639 6.098023 5.751239 3.786447 4.593546 7.706274 8.802549 2.747440 8.874349 3.412422 3.905446 2.158491 6.771150 5.569951 3.401274 1.081979 5.408936 2.149698 7.451224 2.720908 7.835406 8.647668 7.182233 7.735956 9.309862 8.817297 4.019255 4.757850 4.288270 0.000000 8.649003 5.156375 7.364404 4.124972 6.247165 3.941234 6.483752 7.493276 6.922035 7.341084 3.409097 2.145007 4.567941 5.417351 4.274721 2.619952 4.802805 1.090805 3.990589 5.936657 5.900766 6.932244 7.184061 7.321494 8.075259 8.068363 8.427756 8.264516 4.730651 2.381044 5.858882 0.000000 6.888721 6.043309 6.200382 3.168398 5.187340 2.637173 4.995723 5.886770 6.287881 6.219998 2.738707 2.156753 4.109093 3.830005 2.923796 3.349534 4.838469 1.092039 4.514113 4.193469 5.131327 5.690166 5.461008 6.215764 7.184336 7.152439 7.613316 7.468893 3.328429 3.643774 5.901061 1.774608 0.000000 7.776177 5.723753 6.040493 2.542678 5.839137 3.211344 5.063612 6.182644 6.359705 5.644800 3.018270 2.148651 4.299271 4.208671 3.025156 3.084465 4.833368 1.093386 4.322560 5.026633 5.457859 5.317357 6.129015 5.738438 6.420756 6.311908 6.686540 7.624361 4.171733 3.213350 5.899408 1.769554 1.759340 0.000000 3.274119 8.737543 4.967220 4.153779 4.331305 2.997039 3.258117 3.314697 6.244458 5.475410 4.318625 5.050131 5.209059 2.209779 3.026174 6.390271 6.517867 4.818639 7.001202 1.077003 5.109379 4.626976 2.241945 5.316314 6.677164 6.747930 7.305649 6.749108 2.568541 7.101525 7.300147 5.672096 3.906513 5.078750 0.000000 9.306133 4.927500 4.245121 5.162132 3.158073 4.392399 6.555367 7.615656 1.009991 7.572592 3.758158 4.748803 2.548196 5.951770 4.995117 4.795453 2.683474 6.117554 3.921523 6.780787 2.033183 6.452847 7.711644 5.507866 5.946369 7.878602 7.180408 2.137691 4.451307 5.796472 2.375363 6.881522 6.476633 6.305168 6.924954 0.000000 8.157468 9.153299 2.862589 4.672917 6.452460 5.958911 4.601955 5.500396 5.660859 3.872399 6.367937 7.147828 6.395854 5.291797 5.124606 7.856898 7.198156 7.600609 7.870289 6.485882 6.031710 3.385613 6.518223 2.149216 1.082379 3.387226 2.160891 5.787575 6.288794 8.614849 7.524234 8.588510 7.795165 7.002652 7.370153 5.562454 0.000000 7.521344 11.170915 5.553241 5.053335 8.852139 7.083165 4.402371 4.919739 8.884689 2.061400 7.833677 8.128569 8.585242 5.483107 5.751226 9.115978 9.531060 7.744884 9.752789 6.494578 8.679582 3.248928 6.127453 3.801282 3.383770 1.083508 2.156100 9.325094 7.618197 9.552971 10.240918 8.581515 7.748751 6.826646 7.494910 8.886866 4.299451 0.000000 8.770806 10.558899 4.875097 5.396756 8.476529 7.290826 5.231680 5.995791 7.911953 3.368241 7.778480 8.237430 8.148843 6.194358 6.150391 8.996795 8.927837 8.286709 9.307177 7.396283 8.082282 3.802676 7.212530 3.377411 2.153898 2.152745 1.082459 8.210832 7.798983 9.543118 9.424310 9.175967 8.496624 7.434568 8.379937 7.752286 2.506529 2.493738 0.000000 7.809372 7.578036 3.124434 5.750543 2.803009 4.819004 5.768233 6.430368 2.111019 7.107246 5.009027 6.352509 4.174741 5.447417 5.200291 6.898341 4.996179 7.444970 6.314505 5.971243 2.773187 5.827623 6.521732 4.847691 5.523639 7.553624 6.902883 1.092609 4.402234 7.969741 4.842827 8.398361 7.418761 7.591914 6.241494 2.843919 5.178715 8.636334 7.597842 0.000000 9.548555 7.060166 4.419927 6.680973 3.831653 5.857783 7.232826 8.037309 2.076452 8.311003 5.633335 6.822390 4.491517 6.875205 6.339810 7.024729 4.829714 8.107940 6.149542 7.530545 3.316792 7.106124 8.183447 5.979476 6.359955 8.568163 7.725748 1.088041 5.603949 8.053837 4.336700 8.958508 8.286821 8.270371 7.752812 2.295520 5.781247 9.627915 8.251327 1.776463 0.000000 8.824253 7.101328 4.767341 6.789377 2.811694 5.410145 7.139738 7.794086 2.107900 8.658631 5.298051 6.578957 4.172983 6.559912 6.154923 6.886965 4.676549 7.839531 6.064321 6.917468 2.775411 7.364431 7.656526 6.476265 7.181192 9.168396 8.548687 1.091815 4.897690 7.952286 4.242161 8.664787 7.839413 8.198931 6.930308 2.872045 6.821313 10.246774 9.236541 1.772269 1.777070 0.000000 C18H14BrCl2N5O2 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 0 469.03489999999977 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0.1830151 0.0739020 0.0674120 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= 742 RedAO= T EigKep= 1.12D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 7.64D-07 NBFU= 738 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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -4613.53660919264 -4613.53660919270 -0.000000000065 -4613.53660919 2 4.603667231742e+03 -1.774700569990e+04 5.130278341005e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414371397 LenY= 1413774641 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 4.3043 288.05 0.2741 0.000 121 122 0.68011 121 123 0.11535 -4613.37842927 2 Singlet-A 4.5603 271.88 0.0942 0.000 118 122 0.13103 120 122 0.66753 3 Singlet-A 4.6090 269.01 0.0063 0.000 119 122 -0.28408 119 126 0.13129 121 122 -0.15460 121 123 0.40582 121 124 0.39561 121 125 -0.14984 4 Singlet-A 4.7521 260.91 0.0126 0.000 110 122 -0.13605 113 122 -0.21733 114 122 -0.22209 117 122 0.20620 118 122 0.48948 119 122 -0.11856 120 122 -0.13223 120 123 0.16130 5 Singlet-A 4.7808 259.34 0.0472 0.000 119 122 0.38763 121 123 0.50733 121 124 -0.16723 121 125 0.10533 6 Singlet-A 4.8670 254.75 0.0720 0.000 115 122 0.11317 115 124 0.11341 119 122 0.39719 121 123 -0.21513 121 124 0.45842 7 Singlet-A 4.9246 251.77 0.0226 0.000 118 122 -0.12282 120 122 0.11767 120 123 0.63166 120 124 -0.15878 8 Singlet-A 5.0265 246.66 0.0047 0.000 115 122 -0.18884 115 123 -0.11413 115 124 -0.15303 117 122 0.47136 117 123 0.13205 118 122 -0.24980 119 122 0.20830 119 123 -0.12225 119 124 -0.13596 9 Singlet-A 5.1029 242.97 0.0048 0.000 113 122 0.32144 113 123 -0.14529 114 123 0.28284 116 122 -0.12607 117 122 0.22615 117 123 -0.11407 118 123 -0.31277 121 125 0.16822 10 Singlet-A 5.1270 241.83 0.0006 0.000 113 122 -0.15089 114 122 -0.17095 115 124 0.11908 117 122 0.19443 118 122 -0.23960 119 122 -0.18482 119 123 0.26097 119 124 0.23988 119 126 -0.10202 120 124 -0.15812 121 125 0.24365 121 126 -0.10780 PT72468.500S 2024-08-23T03:59:53.000 -482.84691 -101.57403 -101.56258 -62.49966 -56.32013 -56.31609 -56.31598 -19.12093 -19.10970 -14.42423 -14.36605 -14.36280 -14.35336 -14.34167 -10.31054 -10.29386 -10.28037 -10.26470 -10.26380 -10.24800 -10.24521 -10.23748 -10.22557 -10.21249 -10.21096 -10.20616 -10.19960 -10.19948 -10.19884 -10.19874 -10.19359 -10.16483 -9.48890 -9.47716 -8.70936 -7.25359 -7.24366 -7.24321 -7.24165 -7.23208 -7.23170 -6.54115 -6.52764 -6.52738 -2.65204 -2.64813 -2.64795 -2.63722 -2.63721 -1.09465 -1.06926 -1.05656 -0.98475 -0.96195 -0.93796 -0.90308 -0.90001 -0.88180 -0.85351 -0.82866 -0.81796 -0.80266 -0.80096 -0.75794 -0.75468 -0.72428 -0.70406 -0.67804 -0.66244 -0.65693 -0.64355 -0.62648 -0.60085 -0.59444 -0.58824 -0.58067 -0.54886 -0.53279 -0.52368 -0.51999 -0.51280 -0.49871 -0.48116 -0.47867 -0.47388 -0.47156 -0.46153 -0.45777 -0.45347 -0.44656 -0.43836 -0.43504 -0.42976 -0.42769 -0.42641 -0.41927 -0.40937 -0.40520 -0.39951 -0.39752 -0.39027 -0.37886 -0.37614 -0.36995 -0.34966 -0.34169 -0.33973 -0.33505 -0.32712 -0.31220 -0.31042 -0.30834 -0.29969 -0.29609 -0.28966 -0.28574 -0.27784 -0.27568 -0.26801 -0.26267 -0.24982 -0.06987 -0.05765 -0.05070 -0.04125 -0.02823 -0.02051 -0.00589 -0.00070 0.00357 0.00500 0.00748 0.01463 0.01878 0.02137 0.02500 0.03113 0.03371 0.03453 0.03872 0.04370 0.04585 0.04860 0.04996 0.05477 0.05636 0.05885 0.05946 0.06603 0.06725 0.07004 0.07601 0.07779 0.07972 0.08555 0.08817 0.09129 0.09457 0.09565 0.09744 0.10135 0.10479 0.10672 0.10913 0.11267 0.11465 0.11830 0.12145 0.12601 0.12793 0.13080 0.13175 0.13613 0.13992 0.14163 0.14247 0.14614 0.14970 0.15243 0.15508 0.15653 0.15824 0.16072 0.16496 0.16932 0.17023 0.17184 0.17307 0.17799 0.18195 0.18406 0.18541 0.18850 0.18902 0.19382 0.19616 0.19765 0.19992 0.20065 0.20251 0.20498 0.20721 0.20861 0.21096 0.21403 0.21634 0.21739 0.22162 0.22538 0.22834 0.22866 0.23221 0.23481 0.23611 0.23776 0.24000 0.24185 0.24622 0.24929 0.25411 0.25795 0.25894 0.26013 0.26268 0.26425 0.26658 0.26920 0.27282 0.27666 0.27930 0.28045 0.28534 0.28753 0.28848 0.29313 0.29533 0.29783 0.30171 0.30356 0.30817 0.31165 0.31273 0.31540 0.31807 0.32395 0.33016 0.33433 0.33579 0.33703 0.34070 0.34347 0.34890 0.35252 0.35743 0.36036 0.36065 0.36290 0.36874 0.37399 0.37464 0.38135 0.38425 0.38742 0.38913 0.39497 0.40067 0.40452 0.41285 0.41419 0.41930 0.42301 0.42639 0.43188 0.43668 0.43880 0.44872 0.45261 0.45851 0.46132 0.46697 0.47232 0.47832 0.48207 0.49029 0.49511 0.49690 0.50657 0.51132 0.51847 0.52349 0.52630 0.53558 0.54008 0.54363 0.55272 0.55480 0.55525 0.56037 0.56864 0.57476 0.57846 0.57981 0.58482 0.58595 0.59433 0.59975 0.60392 0.61056 0.61372 0.62302 0.62389 0.62893 0.63204 0.63998 0.64297 0.64804 0.65352 0.65716 0.66106 0.66748 0.67200 0.67597 0.67882 0.68265 0.68917 0.69088 0.69459 0.69747 0.70496 0.70672 0.71092 0.71435 0.71856 0.71866 0.72453 0.73366 0.73668 0.73875 0.74198 0.74712 0.75059 0.75568 0.76551 0.76751 0.76994 0.77248 0.77667 0.78686 0.80085 0.80428 0.81071 0.81837 0.82238 0.83613 0.83960 0.84500 0.84639 0.85548 0.85900 0.86329 0.86561 0.86724 0.87034 0.87415 0.88304 0.88959 0.89147 0.89930 0.90360 0.90525 0.91028 0.91677 0.91869 0.93093 0.93365 0.93618 0.94516 0.94846 0.95067 0.95676 0.96165 0.96407 0.96814 0.97316 0.98790 0.99494 1.00132 1.00926 1.01065 1.02258 1.02515 1.02847 1.03415 1.04031 1.04607 1.04855 1.05414 1.06128 1.07074 1.07456 1.08317 1.09485 1.10118 1.11354 1.11677 1.12249 1.12527 1.12949 1.13737 1.16250 1.17203 1.18099 1.19406 1.20243 1.20827 1.21299 1.21893 1.23773 1.24855 1.25454 1.26083 1.26630 1.27134 1.28398 1.28872 1.29720 1.30252 1.30884 1.31252 1.32203 1.33727 1.35227 1.35358 1.36928 1.37869 1.38899 1.40159 1.42079 1.42571 1.44224 1.46024 1.46662 1.47169 1.47802 1.48702 1.49825 1.50963 1.51860 1.52398 1.53719 1.53939 1.54602 1.55124 1.55852 1.57420 1.57658 1.58106 1.58319 1.58505 1.59221 1.59903 1.61197 1.62200 1.63086 1.63424 1.64732 1.65280 1.66694 1.67088 1.67631 1.67959 1.69107 1.69502 1.70498 1.71387 1.72148 1.72799 1.74208 1.74459 1.74996 1.75161 1.76385 1.77284 1.78084 1.79666 1.80025 1.81237 1.82388 1.83721 1.84416 1.85239 1.86420 1.87821 1.88890 1.90010 1.90351 1.91457 1.91775 1.92341 1.92511 1.92837 1.94572 1.95635 1.95886 1.96055 1.96839 1.97513 1.99544 2.00627 2.00816 2.02385 2.02514 2.02863 2.04339 2.05702 2.06329 2.06683 2.07787 2.08601 2.09042 2.10103 2.11395 2.12306 2.12930 2.13876 2.14446 2.15807 2.16805 2.18213 2.19726 2.21030 2.22730 2.25216 2.26313 2.26481 2.27729 2.28878 2.31187 2.31681 2.32803 2.33424 2.35657 2.36473 2.37122 2.38222 2.39050 2.40496 2.42052 2.42244 2.42785 2.46376 2.46754 2.47355 2.49439 2.49896 2.51012 2.51434 2.52822 2.53854 2.54792 2.55537 2.56567 2.57149 2.57780 2.58416 2.59435 2.60066 2.61561 2.62293 2.63435 2.64843 2.65862 2.66782 2.66948 2.68051 2.69121 2.70523 2.70896 2.72022 2.72378 2.73100 2.73546 2.75412 2.76312 2.76565 2.77438 2.78117 2.79661 2.80482 2.81530 2.81802 2.82982 2.83329 2.83920 2.84726 2.85339 2.86402 2.87242 2.88347 2.89264 2.89971 2.90947 2.92017 2.93329 2.93852 2.94095 2.96012 2.97886 2.98644 2.99270 3.00223 3.02482 3.03061 3.03450 3.04520 3.05579 3.06512 3.08736 3.11900 3.12120 3.13924 3.16664 3.19569 3.20482 3.23589 3.24213 3.24717 3.26063 3.29811 3.32486 3.33734 3.35334 3.35874 3.36303 3.37419 3.39000 3.42227 3.45159 3.46782 3.47567 3.51335 3.54004 3.58958 3.60028 3.63015 3.64848 3.67430 3.68822 3.72103 3.76188 3.77371 3.78384 3.80884 3.81749 3.84034 3.85495 3.87880 3.93799 3.94531 3.95700 3.97848 4.00557 4.01303 4.01531 4.03147 4.04926 4.08681 4.11558 4.13821 4.14904 4.21443 4.22528 4.27000 4.29273 4.35341 4.37038 4.38386 4.47600 4.56580 4.60622 4.84068 4.85013 4.86763 4.95518 5.02838 5.10504 5.13149 5.16137 5.25510 5.26188 5.33680 5.40752 5.79447 5.82005 6.75537 7.54825 7.61441 7.75155 9.77647 9.91055 23.54639 23.60933 23.71950 23.85769 23.88005 23.89430 23.90358 23.92055 23.93370 23.94566 23.97176 23.98823 24.02723 24.02963 24.07751 24.12418 24.13412 24.14441 25.83053 26.12346 26.14387 26.40888 26.60385 26.85217 35.52519 35.55128 35.60415 35.65883 35.67563 48.00678 50.01879 50.03055 215.76833 215.92915 289.74490 289.80984 289.970981020 .81770 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 Br Cl Cl O O N N N N N 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 -0.046234 0.368958 0.362129 -0.310078 -0.447848 0.191671 0.757035 -0.097823 -0.069196 -0.117243 -0.321432 -0.097056 0.421561 0.121076 -0.299450 -0.797423 -0.569463 -0.420486 1.156333 -0.636328 -0.532325 -1.838555 -0.014235 1.030425 -0.263917 -0.109627 -0.067408 -0.285651 0.342488 0.185230 0.195296 0.174777 0.184456 0.199901 0.200659 0.333621 0.204915 0.181114 0.189227 0.178308 0.178445 0.184154 -0.00000 6.4397 5.0544 2.7450 8.6343 -207.7102 -155.5806 -177.7168 0.0555 8.6003 15.5519 -27.3743 24.7553 2.6190 0.0555 8.6003 15.5519 -64.5811 103.2192 57.4531 -105.8128 5.2200 61.6541 30.7349 4.4848 -19.8558 48.6796 -13476.4279 -3176.8604 -2652.3999 543.1076 137.6457 136.4605 -117.5710 52.1974 124.8795 -2668.6357 -2367.7488 -1119.6999 42.2010 83.5322 131.0886 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Chlorantraniliprole CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4613.5366092 RMSD=2.551e-09 PG=C01 [X(C18H14Br1Cl2N5O2)] 0 -4.8951548735 -2.2536354871 -0.1178913379 0 6.88259143 -0.8892585793 0.4564487842 0 -0.7324763676 2.0682273418 1.0267704272 0 0.7149907066 0.2598666499 -1.7493307144 0 1.1074890518 -0.8816999912 2.7627352413 0 0.9578251447 -1.2215302916 -0.0185662443 0 -2.1097899592 0.3521454699 -1.0987941569 0 -3.400964742 -0.0218611062 -0.9246334154 0 2.4009477192 0.9625044158 2.9910706161 0 -2.2029746576 2.0618461463 -2.6952818067 0 2.3749404174 -1.1387198174 0.0744470246 0 3.1791139568 -1.5721311188 -0.9915396412 0 2.9515027352 -0.628393631 1.2526854505 0 -1.2381133799 -0.6459157456 -0.7566219749 0 0.2305219012 -0.4856221067 -0.8964406558 0 4.5682520253 -1.4783093814 -0.8561276645 0 4.3394735858 -0.5522859227 1.3719954772 0 2.592390842 -2.1416677628 -2.2539173765 0 5.1259963493 -0.9761015023 0.3098162976 0 -2.0005850939 -1.7253373349 -0.3533998623 0 2.0781340771 -0.1932732182 2.3955075026 0 -1.81745431 1.6994430728 -1.479104466 0 -3.3236982263 -1.2698887726 -0.4877914827 0 -1.1858562103 2.5722180936 -0.5897063091 0 -0.9188830386 3.8714454862 -1.003832361 0 -1.9608471054 3.3185590652 -3.085995163 0 -1.3139089257 4.2503159859 -2.280961297 0 1.6329783524 1.4897720306 4.1125386249 0 0.4817647767 -1.5494153366 0.8154248168 0 5.2060667088 -1.8179886663 -1.6625808211 0 4.7964986401 -0.1787242819 2.2787805358 0 3.3226748468 -2.7707415577 -2.7646102676 0 1.7008234206 -2.7366969517 -2.0451168428 0 2.2946774793 -1.3406461905 -2.9359905731 0 -1.6518551218 -2.6950741466 -0.0404583954 0 3.1628948095 1.5116807583 2.6196888254 0 -0.4244115594 4.5660913219 -0.337117093 0 -2.2921866966 3.5836008625 -4.0829688517 0 -1.1270493035 5.2531929262 -2.6429535081 0 0.5921622781 1.6597394616 3.8268697733 0 2.0769319582 2.4345905419 4.419226288 0 1.6511975152 0.7942165945 4.9539244768 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H14BrCl2N5O2)] 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 0 469.03489999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8952,-2.2536,-.1179;6.8826,-.8893,.4564;-.7325,2.0682,1.0268;.715,.2599,-1.7493;1.1075,-.8817,2.7627;.9578,-1.2215,-.0186;-2.1098,.3521,-1.0988;-3.401,-.0219,-.9246;2.4009,.9625,2.9911;-2.203,2.0618,-2.6953;2.3749,-1.1387,.0744;3.1791,-1.5721,-.9915;2.9515,-.6284,1.2527;-1.2381,-.6459,-.7566;.2305,-.4856,-.8964;4.5683,-1.4783,-.8561;4.3395,-.5523,1.372;2.5924,-2.1417,-2.2539;5.126,-.9761,.3098;-2.0006,-1.7253,-.3534;2.0781,-.1933,2.3955;-1.8175,1.6994,-1.4791;-3.3237,-1.2699,-.4878;-1.1859,2.5722,-.5897;-.9189,3.8714,-1.0038;-1.9608,3.3186,-3.086;-1.3139,4.2503,-2.281;1.633,1.4898,4.1125;.4818,-1.5494,.8154;5.2061,-1.818,-1.6626;4.7965,-.1787,2.2788;3.3227,-2.7707,-2.7646;1.7008,-2.7367,-2.0451;2.2947,-1.3406,-2.936;-1.6519,-2.6951,-.0405;3.1629,1.5117,2.6197;-.4244,4.5661,-.3371;-2.2922,3.5836,-4.083;-1.127,5.2532,-2.643;.5922,1.6597,3.8269;2.0769,2.4346,4.4192;1.6512,.7942,4.9539; oldchk=opt-b3lyp-pople.chk #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 Chlorantraniliprole CONF26 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 79 35 35 16 16 14 14 14 14 14 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 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 0 0 2 2 2 2 2 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 24.5000000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 1430 A 1260 A 1260 1870 1430 121 121 3399.5689519160 42 42 42 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 -0.0537712850 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 11.870413 0.000000 6.108735 8.189093 0.000000 6.360269 6.650207 3.615531 0.000000 6.797937 6.218587 3.886016 4.670757 0.000000 5.944113 5.953058 3.843482 2.291081 2.805980 0.000000 3.938340 9.209929 3.059404 2.900189 5.175391 3.612978 0.000000 2.804328 10.412074 3.911173 4.207206 5.887458 4.610771 1.355487 0.000000 8.558172 5.471605 3.859980 5.080114 2.264125 3.988800 6.119337 7.068515 0.000000 5.702119 10.059321 4.002009 3.557594 7.029480 5.285454 2.341054 2.985333 7.398598 0.000000 7.357603 4.530681 4.565903 2.835074 2.983184 1.422577 4.869495 5.967128 3.594790 6.234768 0.000000 8.149940 4.034691 5.711946 3.162652 4.343145 2.450249 5.629107 6.760566 4.784465 6.713822 1.403876 0.000000 8.129571 4.019391 4.571051 3.847479 2.396831 2.437754 5.666357 6.742584 2.419928 7.027978 1.407517 2.445198 0.000000 4.045577 8.214414 3.286751 2.370765 4.235956 2.387091 1.368586 2.257343 5.465801 3.467180 3.740012 4.519398 4.646559 0.000000 5.477643 6.800240 3.338900 1.232025 3.783585 1.356906 2.493965 3.661088 4.681940 3.955671 2.442886 3.143842 3.470283 1.483959 0.000000 9.523770 2.725070 6.649883 4.320497 5.042717 3.715189 6.928614 8.101503 5.045366 7.859052 2.406638 1.398872 2.789862 5.866571 4.450051 0.000000 9.507508 2.723825 5.719348 4.851716 3.533892 3.717135 6.965328 8.091368 2.945145 8.135113 2.426299 2.823618 1.395167 5.970700 4.694010 2.423714 0.000000 7.787072 5.226895 6.288153 3.089758 5.381380 2.918091 5.446459 6.494681 6.097740 6.392172 2.544498 1.504066 3.836043 4.376292 3.188049 2.509559 4.327318 0.000000 10.111305 1.764843 6.641059 5.022417 4.708941 4.188284 7.490329 8.668535 4.286398 8.483723 2.765891 2.416429 2.395480 6.461285 5.065698 1.386621 1.387971 3.788196 0.000000 2.951796 8.959113 4.231324 3.641979 4.481311 3.019624 2.209858 2.277982 6.146826 4.457368 4.435358 5.221109 5.320335 1.381703 2.609526 6.592676 6.674532 4.988058 7.196483 0.000000 7.693440 5.227538 3.858414 4.386705 1.245367 2.853096 5.481454 6.408841 1.339674 7.023503 2.523744 3.819096 1.502712 4.597641 3.786299 4.292451 2.508012 5.067332 3.775234 5.151666 0.000000 5.191529 9.281085 2.755465 2.925522 5.762881 4.285724 1.430142 2.403712 6.190352 1.326292 5.295740 5.992213 5.968622 2.521572 3.050936 7.159850 7.148903 5.899254 7.653122 3.609691 5.811248 0.000000 1.890518 10.256940 4.489025 4.499182 5.509268 4.307430 2.116103 1.324528 7.060994 4.150842 5.727809 6.529294 6.543617 2.193462 3.662588 7.903290 7.918205 6.235328 8.492339 1.405746 6.217098 3.473961 0.000000 6.104946 8.841725 1.752871 3.210127 5.331777 4.394781 2.457956 3.427554 5.317735 2.393420 5.185695 6.032418 5.545815 3.222883 3.383873 7.041840 6.643799 6.266216 7.296519 4.380480 5.216615 1.397026 4.398015 0.000000 7.356103 9.255254 2.722075 4.033462 6.394185 5.516447 3.716551 4.617882 5.953357 2.790079 6.092103 6.813682 6.349828 4.535369 4.507405 7.664877 7.270782 7.074552 7.859068 5.737344 6.087656 2.398105 5.699364 1.389520 0.000000 6.961979 10.414463 4.470690 4.278128 7.827165 6.208074 3.573620 4.231292 7.842638 1.338137 6.975298 7.397621 7.650736 4.654609 4.905919 8.403058 8.634301 7.158101 8.955389 5.736684 7.661149 2.285650 5.446272 2.718289 2.393068 0.000000 7.733407 10.054415 4.005080 4.508076 7.592077 6.341948 4.150503 4.944383 7.239074 2.398228 6.942425 7.466643 7.381206 5.128590 5.170230 8.333494 8.268604 7.491152 8.689071 6.316284 7.288402 2.720935 6.142261 2.385949 1.389477 1.390964 0.000000 8.632854 6.825336 3.930897 6.059446 2.778846 4.987286 6.516172 7.280022 1.457902 7.835064 4.875004 6.149585 3.795246 6.042603 5.564076 6.489452 4.359552 7.391860 5.722098 6.594264 2.445200 6.573882 7.303931 5.588258 6.193676 8.250996 7.561851 0.000000 5.502569 6.444785 3.821830 3.147359 2.151602 1.014733 3.741166 4.520709 3.837504 5.707372 2.074086 3.246741 2.671906 2.499125 2.031074 4.415713 4.023177 3.771786 4.706720 2.749393 2.623772 4.594165 4.032128 4.662962 5.887040 6.699597 6.815346 4.629569 0.000000 10.227929 2.857195 7.589570 4.949219 6.103966 4.594138 7.651738 8.823357 6.103794 8.426950 3.390273 2.149251 3.872592 6.612259 5.207515 1.082846 3.400241 2.699213 2.146051 7.325187 5.375104 7.857216 8.627713 7.828260 8.385620 8.931679 8.928426 7.553823 5.341505 0.000000 10.196933 2.859639 6.098023 5.751239 3.786447 4.593546 7.706274 8.802549 2.747440 8.874349 3.412422 3.905446 2.158491 6.771150 5.569951 3.401274 1.081979 5.408936 2.149698 7.451224 2.720908 7.835406 8.647668 7.182233 7.735956 9.309862 8.817297 4.019255 4.757850 4.288270 0.000000 8.649003 5.156375 7.364404 4.124972 6.247165 3.941234 6.483752 7.493276 6.922035 7.341084 3.409097 2.145007 4.567941 5.417351 4.274721 2.619952 4.802805 1.090805 3.990589 5.936657 5.900766 6.932244 7.184061 7.321494 8.075259 8.068363 8.427756 8.264516 4.730651 2.381044 5.858882 0.000000 6.888721 6.043309 6.200382 3.168398 5.187340 2.637173 4.995723 5.886770 6.287881 6.219998 2.738707 2.156753 4.109093 3.830005 2.923796 3.349534 4.838469 1.092039 4.514113 4.193469 5.131327 5.690166 5.461008 6.215764 7.184336 7.152439 7.613316 7.468893 3.328429 3.643774 5.901061 1.774608 0.000000 7.776177 5.723753 6.040493 2.542678 5.839137 3.211344 5.063612 6.182644 6.359705 5.644800 3.018270 2.148651 4.299271 4.208671 3.025156 3.084465 4.833368 1.093386 4.322560 5.026633 5.457859 5.317357 6.129015 5.738438 6.420756 6.311908 6.686540 7.624361 4.171733 3.213350 5.899408 1.769554 1.759340 0.000000 3.274119 8.737543 4.967220 4.153779 4.331305 2.997039 3.258117 3.314697 6.244458 5.475410 4.318625 5.050131 5.209059 2.209779 3.026174 6.390271 6.517867 4.818639 7.001202 1.077003 5.109379 4.626976 2.241945 5.316314 6.677164 6.747930 7.305649 6.749108 2.568541 7.101525 7.300147 5.672096 3.906513 5.078750 0.000000 9.306133 4.927500 4.245121 5.162132 3.158073 4.392399 6.555367 7.615656 1.009991 7.572592 3.758158 4.748803 2.548196 5.951770 4.995117 4.795453 2.683474 6.117554 3.921523 6.780787 2.033183 6.452847 7.711644 5.507866 5.946369 7.878602 7.180408 2.137691 4.451307 5.796472 2.375363 6.881522 6.476633 6.305168 6.924954 0.000000 8.157468 9.153299 2.862589 4.672917 6.452460 5.958911 4.601955 5.500396 5.660859 3.872399 6.367937 7.147828 6.395854 5.291797 5.124606 7.856898 7.198156 7.600609 7.870289 6.485882 6.031710 3.385613 6.518223 2.149216 1.082379 3.387226 2.160891 5.787575 6.288794 8.614849 7.524234 8.588510 7.795165 7.002652 7.370153 5.562454 0.000000 7.521344 11.170915 5.553241 5.053335 8.852139 7.083165 4.402371 4.919739 8.884689 2.061400 7.833677 8.128569 8.585242 5.483107 5.751226 9.115978 9.531060 7.744884 9.752789 6.494578 8.679582 3.248928 6.127453 3.801282 3.383770 1.083508 2.156100 9.325094 7.618197 9.552971 10.240918 8.581515 7.748751 6.826646 7.494910 8.886866 4.299451 0.000000 8.770806 10.558899 4.875097 5.396756 8.476529 7.290826 5.231680 5.995791 7.911953 3.368241 7.778480 8.237430 8.148843 6.194358 6.150391 8.996795 8.927837 8.286709 9.307177 7.396283 8.082282 3.802676 7.212530 3.377411 2.153898 2.152745 1.082459 8.210832 7.798983 9.543118 9.424310 9.175967 8.496624 7.434568 8.379937 7.752286 2.506529 2.493738 0.000000 7.809372 7.578036 3.124434 5.750543 2.803009 4.819004 5.768233 6.430368 2.111019 7.107246 5.009027 6.352509 4.174741 5.447417 5.200291 6.898341 4.996179 7.444970 6.314505 5.971243 2.773187 5.827623 6.521732 4.847691 5.523639 7.553624 6.902883 1.092609 4.402234 7.969741 4.842827 8.398361 7.418761 7.591914 6.241494 2.843919 5.178715 8.636334 7.597842 0.000000 9.548555 7.060166 4.419927 6.680973 3.831653 5.857783 7.232826 8.037309 2.076452 8.311003 5.633335 6.822390 4.491517 6.875205 6.339810 7.024729 4.829714 8.107940 6.149542 7.530545 3.316792 7.106124 8.183447 5.979476 6.359955 8.568163 7.725748 1.088041 5.603949 8.053837 4.336700 8.958508 8.286821 8.270371 7.752812 2.295520 5.781247 9.627915 8.251327 1.776463 0.000000 8.824253 7.101328 4.767341 6.789377 2.811694 5.410145 7.139738 7.794086 2.107900 8.658631 5.298051 6.578957 4.172983 6.559912 6.154923 6.886965 4.676549 7.839531 6.064321 6.917468 2.775411 7.364431 7.656526 6.476265 7.181192 9.168396 8.548687 1.091815 4.897690 7.952286 4.242161 8.664787 7.839413 8.198931 6.930308 2.872045 6.821313 10.246774 9.236541 1.772269 1.777070 0.000000 C18H14BrCl2N5O2 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 0 469.03489999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8728,-2.4773,.247;6.7672,-.4197,-.8405;-.7099,1.7517,1.697;.2703,.7554,-1.6374;1.5041,-1.3786,2.33;.8671,-1.068,-.385;-2.3927,.484,-.5213;-3.6191,-.0146,-.2302;2.759,.4512,2.7809;-2.8253,2.5083,-1.6148;2.2745,-.9049,-.5128;2.8869,-1.0161,-1.7712;3.0374,-.6434,.6407;-1.4428,-.4993,-.5831;-.0291,-.2027,-.9231;4.2741,-.8543,-1.8511;4.4211,-.4951,.5413;2.1007,-1.316,-3.0179;5.0165,-.5993,-.7081;-2.086,-1.6963,-.3332;2.3707,-.5536,1.9845;-2.216,1.9007,-.6056;-3.4253,-1.321,-.1296;-1.4624,2.5852,.3511;-1.3153,3.9613,.2271;-2.6971,3.8359,-1.7227;-1.9454,4.5984,-.8348;2.1893,.6431,4.1091;.5594,-1.6162,.4115;4.7667,-.9477,-2.8109;5.0219,-.3115,1.4222;2.7466,-1.7524,-3.781;1.2804,-2.0075,-2.8143;1.6601,-.4018,-3.4248;-1.6563,-2.6839,-.3286;3.4241,1.1268,2.4324;-.7309,4.5152,.9506;-3.2106,4.3018,-2.5553;-1.8583,5.6692,-.9677;1.1092,.798,4.0515;2.6513,1.52,4.5579;2.3804,-.2268,4.7406; 0.1830151 0.0739020 0.0674120 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= 1260 RedAO= T EigKep= 1.08D-06 NBF= 1260 NBsUse= 1253 1.00D-06 EigRej= 8.86D-07 NBFU= 1253 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= 1368 1364 1364 1368 1368 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -4613.54115066713 -4613.62713834486 -0.085987677729 -4613.62700801206 0.000130332803 -4613.62763216813 -0.000624156077 -4613.62770045320 -0.000068285070 -4613.62770615165 -0.000005698446 -4613.62770714237 -0.000000990720 -4613.62770718372 -0.000000041347 -4613.62770719363 -0.000000009910 -4613.62770719390 -0.000000000267 -4613.62770719398 -0.000000000089 -4613.62770719411 -0.000000000122 -4613.62770719 12 4.603291180024e+03 -1.774724523669e+04 5.130802831507e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411463737 LenY= 1409417407 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. PT54108.200S 2024-08-23T05:53:13.000 -482.84430 -101.57164 -101.56045 -62.49723 -56.31749 -56.31363 -56.31353 -19.11921 -19.10836 -14.42222 -14.36425 -14.36073 -14.35184 -14.33987 -10.30695 -10.29073 -10.27755 -10.26222 -10.26094 -10.24566 -10.24259 -10.23536 -10.22342 -10.21024 -10.20900 -10.20446 -10.19783 -10.19731 -10.19668 -10.19651 -10.19163 -10.16336 -9.48663 -9.47517 -8.70837 -7.25058 -7.24180 -7.24134 -7.23894 -7.23047 -7.23009 -6.53899 -6.52721 -6.52692 -2.65012 -2.64669 -2.64646 -2.63701 -2.63701 -1.09031 -1.06505 -1.05274 -0.98112 -0.95903 -0.93558 -0.89994 -0.89633 -0.87828 -0.85074 -0.82550 -0.81537 -0.80008 -0.79889 -0.75551 -0.75204 -0.72245 -0.70233 -0.67550 -0.65980 -0.65439 -0.64149 -0.62362 -0.59877 -0.59207 -0.58583 -0.57820 -0.54666 -0.53039 -0.52139 -0.51782 -0.51066 -0.49628 -0.47965 -0.47686 -0.47179 -0.46965 -0.45948 -0.45650 -0.45145 -0.44462 -0.43662 -0.43371 -0.42828 -0.42601 -0.42512 -0.41683 -0.40789 -0.40318 -0.39862 -0.39663 -0.38929 -0.37759 -0.37471 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0.25321 0.25610 0.25787 0.26342 0.26561 0.26665 0.26809 0.27251 0.27409 0.27584 0.27880 0.28297 0.28446 0.28508 0.29025 0.29165 0.29615 0.29918 0.30126 0.30309 0.30503 0.30944 0.31012 0.31133 0.31386 0.31797 0.31911 0.32231 0.32633 0.33264 0.33368 0.33542 0.33761 0.34080 0.34228 0.34398 0.34667 0.34810 0.34915 0.35298 0.35833 0.36192 0.36286 0.36599 0.37039 0.37171 0.37297 0.37727 0.38025 0.38625 0.38690 0.38891 0.39294 0.39565 0.40119 0.40333 0.41008 0.41163 0.41600 0.41860 0.42142 0.42388 0.42651 0.42985 0.43219 0.43374 0.43503 0.43916 0.44362 0.44500 0.45314 0.45439 0.45645 0.46085 0.46491 0.46764 0.47017 0.47430 0.47781 0.48182 0.48375 0.48707 0.48765 0.49235 0.49593 0.49741 0.50380 0.50634 0.51029 0.51358 0.51694 0.52279 0.52543 0.52641 0.53232 0.53536 0.53840 0.53901 0.54466 0.54555 0.54934 0.55488 0.55621 0.55752 0.56309 0.56379 0.56659 0.57230 0.57757 0.57823 0.57954 0.58075 0.58285 0.58790 0.59255 0.59666 0.59958 0.60034 0.60553 0.60692 0.60971 0.61535 0.62107 0.62385 0.62742 0.62859 0.63190 0.63596 0.64020 0.64365 0.64487 0.64908 0.65235 0.65469 0.65804 0.66034 0.66552 0.66651 0.66745 0.67341 0.67730 0.67878 0.68371 0.68449 0.68766 0.69314 0.69463 0.69946 0.70474 0.70669 0.70993 0.71140 0.71365 0.71945 0.72168 0.72505 0.73121 0.73588 0.73721 0.74068 0.74723 0.74756 0.74945 0.75196 0.75726 0.76031 0.76957 0.77041 0.77696 0.77958 0.78173 0.78590 0.79481 0.79772 0.79960 0.80644 0.81122 0.81499 0.81938 0.82147 0.82606 0.82810 0.83510 0.84299 0.84527 0.84779 0.84941 0.85685 0.86166 0.86717 0.87000 0.87924 0.88024 0.88782 0.89026 0.89717 0.89821 0.90682 0.91340 0.91861 0.92224 0.92574 0.93017 0.93124 0.93457 0.94000 0.94109 0.95280 0.95548 0.95785 0.96769 0.97233 0.97878 0.98370 0.98669 0.99113 0.99511 0.99995 1.00879 1.01469 1.01629 1.02348 1.02470 1.03174 1.04231 1.04385 1.04730 1.05364 1.05660 1.05777 1.06421 1.06705 1.06872 1.07265 1.07969 1.08253 1.08431 1.09173 1.09534 1.09739 1.09941 1.10196 1.10807 1.11371 1.11504 1.11758 1.12011 1.12835 1.13182 1.13546 1.14010 1.14497 1.14766 1.15136 1.15467 1.16036 1.16177 1.16216 1.16797 1.17208 1.17715 1.18095 1.18296 1.18714 1.19359 1.19686 1.20247 1.20447 1.20539 1.21231 1.21721 1.22032 1.22268 1.22756 1.23239 1.23924 1.24374 1.24660 1.25080 1.25694 1.25941 1.26224 1.26442 1.27504 1.27599 1.27727 1.28222 1.28426 1.28988 1.29315 1.29829 1.29998 1.30680 1.31413 1.31842 1.32115 1.32550 1.32732 1.33005 1.33506 1.34108 1.34205 1.34584 1.35166 1.35527 1.35839 1.35990 1.36755 1.36991 1.37754 1.37999 1.38508 1.38658 1.38826 1.39725 1.40087 1.40493 1.40885 1.41396 1.41513 1.41753 1.42624 1.43222 1.44069 1.44191 1.44654 1.45401 1.45652 1.46096 1.46728 1.47182 1.47444 1.48050 1.48302 1.48941 1.49333 1.49868 1.49963 1.50561 1.50994 1.51083 1.51782 1.52219 1.52890 1.53448 1.53882 1.54279 1.54434 1.54961 1.55532 1.56054 1.56938 1.57114 1.57716 1.58284 1.59115 1.59465 1.60378 1.61022 1.61251 1.61579 1.63432 1.64056 1.64414 1.64827 1.64981 1.66160 1.66885 1.67002 1.67552 1.68302 1.68681 1.69682 1.69976 1.70152 1.71100 1.71819 1.72297 1.72658 1.73744 1.74256 1.74800 1.75871 1.76667 1.77288 1.77798 1.78238 1.79639 1.80140 1.81012 1.81762 1.82274 1.83004 1.84003 1.85186 1.85357 1.87077 1.87642 1.88519 1.88878 1.89070 1.89710 1.90548 1.92057 1.92210 1.93462 1.94329 1.94533 1.95082 1.95305 1.95963 1.97979 1.98087 1.98536 1.99382 1.99897 2.00367 2.00767 2.01349 2.02733 2.03592 2.03849 2.04564 2.04620 2.05773 2.06704 2.06967 2.07922 2.08921 2.09012 2.09439 2.10455 2.10610 2.11614 2.12080 2.12397 2.12779 2.13233 2.13508 2.14056 2.14754 2.15388 2.16221 2.17267 2.17669 2.18029 2.19059 2.19600 2.20915 2.21399 2.22248 2.22753 2.23593 2.23967 2.24378 2.24786 2.25984 2.26618 2.27932 2.28443 2.30478 2.31060 2.31548 2.32907 2.33870 2.34308 2.35304 2.36234 2.36685 2.37149 2.37673 2.38630 2.39444 2.40115 2.40826 2.42037 2.42763 2.44173 2.45303 2.45378 2.46117 2.46793 2.48046 2.49091 2.50496 2.51344 2.52611 2.52925 2.53823 2.54856 2.55685 2.56310 2.56405 2.58021 2.59551 2.60560 2.61273 2.63030 2.63872 2.64400 2.65605 2.65831 2.66826 2.68877 2.69453 2.69990 2.71148 2.71591 2.72216 2.73275 2.74344 2.75123 2.76473 2.77619 2.78773 2.79453 2.79666 2.80121 2.80716 2.81192 2.81718 2.82264 2.82865 2.84214 2.84450 2.84887 2.86460 2.86700 2.87548 2.87864 2.87942 2.88891 2.89016 2.89529 2.89895 2.90390 2.91527 2.91899 2.92701 2.93239 2.93744 2.94153 2.94592 2.95420 2.95885 2.96872 2.97427 2.97748 2.98160 2.99398 2.99637 3.00399 3.00671 3.01746 3.01929 3.02483 3.03325 3.03765 3.04634 3.05636 3.06073 3.07267 3.08020 3.08925 3.09160 3.10052 3.11031 3.11587 3.13015 3.13468 3.14709 3.15806 3.16204 3.17107 3.17518 3.18493 3.19076 3.20254 3.21247 3.21862 3.22087 3.23126 3.24052 3.25272 3.25622 3.26636 3.26869 3.27656 3.27766 3.28288 3.28787 3.29333 3.29645 3.31242 3.31448 3.32127 3.32691 3.33440 3.33990 3.34688 3.35521 3.36159 3.37071 3.37147 3.37928 3.38259 3.38879 3.39218 3.39835 3.40354 3.41778 3.42289 3.42370 3.42547 3.43470 3.43848 3.44954 3.46195 3.47217 3.47437 3.48016 3.48352 3.49265 3.49977 3.50705 3.51908 3.52202 3.53303 3.54521 3.54882 3.56186 3.56391 3.57236 3.58400 3.59783 3.60040 3.60655 3.61545 3.61612 3.61998 3.63005 3.65221 3.65704 3.66298 3.67306 3.67868 3.68546 3.68932 3.70007 3.70219 3.70799 3.72022 3.72460 3.73961 3.75013 3.75898 3.76091 3.77601 3.78056 3.80014 3.80390 3.81651 3.82261 3.83138 3.83813 3.84634 3.85618 3.85896 3.87125 3.88255 3.89301 3.89877 3.91430 3.92979 3.93834 3.95226 3.96075 3.96354 3.97996 3.98654 3.99217 4.00944 4.02130 4.04745 4.04979 4.06246 4.06958 4.07754 4.08625 4.09192 4.11168 4.12055 4.13309 4.14054 4.14969 4.15949 4.16919 4.17663 4.18111 4.19557 4.20542 4.21281 4.22122 4.22534 4.23195 4.24142 4.25277 4.25898 4.26792 4.27809 4.27915 4.28982 4.29591 4.30163 4.30340 4.31569 4.32092 4.33016 4.33829 4.34600 4.35781 4.35931 4.36848 4.37207 4.37541 4.37731 4.38965 4.40220 4.40426 4.40989 4.41440 4.42466 4.43091 4.43931 4.44423 4.45467 4.45678 4.47345 4.47445 4.48839 4.49834 4.49904 4.50270 4.51398 4.52493 4.53256 4.54446 4.54800 4.56056 4.56629 4.59753 4.60904 4.61163 4.62738 4.63252 4.65216 4.66921 4.68207 4.68847 4.70308 4.70561 4.71837 4.73676 4.74535 4.75556 4.77057 4.79091 4.81644 4.84931 4.85325 4.86472 4.88085 4.88968 4.90582 4.93609 4.94580 4.95549 4.97531 4.97829 4.98878 4.99435 5.01143 5.04723 5.08479 5.13304 5.13533 5.14470 5.15564 5.16183 5.18014 5.18235 5.18683 5.22275 5.23348 5.25545 5.26678 5.26948 5.27698 5.27816 5.28777 5.30405 5.31930 5.36052 5.37322 5.37861 5.40534 5.43798 5.44789 5.47100 5.49190 5.50895 5.51746 5.55060 5.59996 5.60908 5.62909 5.63263 5.63762 5.65512 5.68568 5.69815 5.72563 5.76789 5.77742 5.79902 5.80643 5.82350 5.83067 5.85519 5.86854 5.90109 5.91388 5.93289 5.96634 5.99590 6.00785 6.02749 6.09350 6.11358 6.12631 6.13516 6.14503 6.25847 6.28427 6.32485 6.38454 6.40745 6.45451 6.51995 6.62522 6.76360 6.85280 6.90163 6.95470 6.98819 7.02277 7.08130 7.09640 7.12443 7.13306 7.14770 7.17200 7.17999 7.19572 7.20848 7.21205 7.24179 7.25260 7.27141 7.27859 7.28523 7.29983 7.30934 7.31914 7.32623 7.33177 7.35615 7.36932 7.37386 7.37887 7.39229 7.40410 7.42015 7.43352 7.44196 7.44606 7.46316 7.46526 7.46753 7.47783 7.49024 7.52042 7.52727 7.53954 7.55693 7.58120 7.58810 7.61321 7.61528 7.62207 7.65136 7.65889 7.66992 7.67743 7.69357 7.70517 7.73003 7.75406 7.75948 7.78211 7.79190 7.84287 7.85630 7.87084 7.88408 7.93599 7.94023 7.94532 7.95697 7.96210 7.98996 8.00548 8.01289 8.05110 8.05750 8.08377 8.08654 8.10508 8.12020 8.14553 8.17097 8.18422 8.19910 8.22072 8.27389 8.27710 8.32602 8.32826 8.35944 8.39243 8.40450 8.44530 8.45731 8.54586 8.65031 8.68852 8.71861 8.73998 8.75943 8.77379 8.82252 8.90004 9.02754 9.38146 10.03031 10.18088 10.20455 10.38353 10.38753 10.47187 10.48939 10.49070 10.50662 10.61168 10.64765 10.69890 10.70887 10.76092 10.79046 10.81029 10.85576 10.93996 11.04162 11.17268 11.18253 11.24165 11.33118 11.38509 11.44093 11.54494 12.20660 14.46206 14.47838 14.47987 14.51133 14.67056 14.68984 14.82348 14.85786 15.11141 15.12046 24.07885 24.23103 24.37296 24.46659 24.55645 24.89375 24.95162 24.97251 25.16400 25.16587 25.19509 25.25043 25.36008 25.37539 25.38685 25.49309 25.67419 25.76023 26.06585 26.52828 27.06126 27.28771 28.16393 28.62711 36.16442 36.17530 36.19685 36.21398 36.35043 48.25116 50.42886 50.46239 216.04185 216.22954 289.79076 289.93365 290.406821021 .11992 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 Br Cl Cl O O N N N N N 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 -0.068897 -0.290515 -0.587007 -0.783299 -0.849577 -0.770761 -0.170937 -0.842315 -0.624016 -1.133874 -0.034811 0.489404 0.312581 0.824526 0.867349 -0.599601 -0.244294 -0.485821 0.481955 -0.578345 0.820496 0.274088 0.263962 1.496818 -0.329342 0.056547 -0.089928 -0.099122 0.329498 0.158351 0.171947 0.152125 0.194330 0.202487 0.197439 0.274720 0.174943 0.166721 0.166338 0.182169 0.159452 0.164215 -0.00000 6.3421 5.0129 2.7344 8.5340 -207.4275 -155.5799 -177.3630 -0.2677 8.7156 15.4978 -27.3041 24.5436 2.7605 -0.2677 8.7156 15.4978 -66.9198 100.8156 56.9932 -102.9199 7.2363 61.2891 29.5942 4.3425 -19.2376 47.5634 -13480.8810 -3188.6765 -2657.0604 525.1758 144.9468 133.4799 -113.5498 52.7926 122.8240 -2669.0616 -2362.1552 -1117.8769 43.7113 82.1738 131.3659 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 ALCAMI 2024-08-23T00:00:00.000 0 Single Point Chlorantraniliprole CONF26 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4613.6277072 RMSD=4.950e-09 Dipole=2.4189712,2.0954332,1.0152078 Quadrupole=-21.9081184,22.6012263,-0.6931079,1.5848428,2.9632665,6.5193656 PG=C01 [X(C18H14Br1Cl2N5O2)] 0 -4.8951548735 -2.2536354871 -0.1178913379 0 6.88259143 -0.8892585793 0.4564487842 0 -0.7324763676 2.0682273418 1.0267704272 0 0.7149907066 0.2598666499 -1.7493307144 0 1.1074890518 -0.8816999912 2.7627352413 0 0.9578251447 -1.2215302916 -0.0185662443 0 -2.1097899592 0.3521454699 -1.0987941569 0 -3.400964742 -0.0218611062 -0.9246334154 0 2.4009477192 0.9625044158 2.9910706161 0 -2.2029746576 2.0618461463 -2.6952818067 0 2.3749404174 -1.1387198174 0.0744470246 0 3.1791139568 -1.5721311188 -0.9915396412 0 2.9515027352 -0.628393631 1.2526854505 0 -1.2381133799 -0.6459157456 -0.7566219749 0 0.2305219012 -0.4856221067 -0.8964406558 0 4.5682520253 -1.4783093814 -0.8561276645 0 4.3394735858 -0.5522859227 1.3719954772 0 2.592390842 -2.1416677628 -2.2539173765 0 5.1259963493 -0.9761015023 0.3098162976 0 -2.0005850939 -1.7253373349 -0.3533998623 0 2.0781340771 -0.1932732182 2.3955075026 0 -1.81745431 1.6994430728 -1.479104466 0 -3.3236982263 -1.2698887726 -0.4877914827 0 -1.1858562103 2.5722180936 -0.5897063091 0 -0.9188830386 3.8714454862 -1.003832361 0 -1.9608471054 3.3185590652 -3.085995163 0 -1.3139089257 4.2503159859 -2.280961297 0 1.6329783524 1.4897720306 4.1125386249 0 0.4817647767 -1.5494153366 0.8154248168 0 5.2060667088 -1.8179886663 -1.6625808211 0 4.7964986401 -0.1787242819 2.2787805358 0 3.3226748468 -2.7707415577 -2.7646102676 0 1.7008234206 -2.7366969517 -2.0451168428 0 2.2946774793 -1.3406461905 -2.9359905731 0 -1.6518551218 -2.6950741466 -0.0404583954 0 3.1628948095 1.5116807583 2.6196888254 0 -0.4244115594 4.5660913219 -0.337117093 0 -2.2921866966 3.5836008625 -4.0829688517 0 -1.1270493035 5.2531929262 -2.6429535081 0 0.5921622781 1.6597394616 3.8268697733 0 2.0769319582 2.4345905419 4.419226288 0 1.6511975152 0.7942165945 4.9539244768