Gaussian 16 GINC-BELVIS25 APULGAR Optimization oxaziclomefone CONF2 gas EM64L-G16RevC.01 31-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 98 98 680 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C20H19Cl2NO2)] C1[X(C20H19Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 357.1254999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4214,-1.1903,2.589;2.7397,-1.4511,-2.5009;-1.6432,2.1648,-1.8872;-.7496,-.0376,1.3031;-.4463,1.8656,.0975;.8517,2.1562,.7257;1.7562,.9395,.5344;.654,2.5407,2.1947;1.5488,3.3264,.0201;-1.1878,2.7855,-.7068;-1.1212,.7106,.4264;-2.2637,.4028,-.4648;-2.3674,1.0561,-1.6421;1.8233,.3469,-.7226;2.5656,.4591,1.5521;-3.1302,-.7437,-.1267;3.4212,-.6034,1.3079;2.679,-.7163,-.9378;-3.2097,.6631,-2.8042;3.4937,-1.2107,.0679;-4.5066,-.5635,-.0116;-2.6039,-2.019,.0745;-5.3431,-1.6303,.2822;-3.4389,-3.0842,.3693;-4.8098,-2.8951,.4741;-.0482,3.3729,2.2579;.2593,1.7164,2.7833;1.5876,2.8786,2.6458;1.0382,4.2763,.1902;1.6499,3.1667,-1.054;2.5537,3.4283,.4271;-2.0681,3.1631,-.1673;-.5759,3.6273,-1.0116;1.1929,.6974,-1.5294;2.5281,.8836,2.5443;-2.6081,.6773,-3.7146;-4.0291,1.369,-2.9518;-3.6291,-.3304,-2.6781;4.1587,-2.0432,-.1096;-4.9239,.4273,-.1443;-1.5382,-2.1792,-.0056;-6.4098,-1.47,.369;-3.0156,-4.0687,.5194;-5.4578,-3.7296,.7077; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5106908/Gau-14981.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5106908/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/oxaziclomefone/gaussian #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxaziclomefone CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 19 19 19 20 21 21 22 22 23 23 24 24 25 17 18 10 13 11 6 10 11 7 8 9 14 15 26 27 28 29 30 31 32 33 12 13 16 19 18 34 17 35 21 22 20 20 36 37 38 39 23 40 24 41 25 42 25 43 44 1.7279 1.7283 1.4093 1.3467 1.211 1.471 1.4293 1.3776 1.5281 1.5313 1.534 1.3913 1.3863 1.0907 1.0871 1.0906 1.0917 1.0906 1.089 1.0994 1.0844 1.4812 1.3505 1.4763 1.4881 1.3816 1.0822 1.3858 1.0798 1.3929 1.3942 1.3826 1.3855 1.0913 1.0916 1.0857 1.0801 1.3871 1.0833 1.3852 1.0806 1.386 1.0822 1.3879 1.0821 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 6 6 10 5 5 5 7 7 8 6 6 14 6 6 6 26 26 27 6 6 6 29 29 30 3 3 3 5 5 32 4 4 5 11 11 13 3 3 12 7 7 18 7 7 17 12 12 21 1 1 15 2 2 14 13 13 13 36 36 37 17 17 18 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 10 11 11 7 8 9 8 9 9 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 5 32 33 32 33 33 5 12 12 13 16 16 12 19 19 18 34 34 17 35 35 21 22 22 15 20 20 14 20 20 36 37 38 37 38 38 18 39 39 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 112.5822 124.8119 119.7362 114.8222 108.1477 110.2058 110.8065 113.3578 106.3099 107.9635 118.7423 121.9784 119.1742 109.2846 112.0783 111.3511 108.2702 106.9074 108.7704 112.3066 112.5458 108.5877 108.9223 106.9714 107.2309 110.8213 107.6671 106.7903 111.1223 111.413 108.8529 122.7186 122.9444 114.1092 118.8929 118.4438 122.0245 121.0397 112.318 126.6172 119.8951 120.494 119.5958 119.7894 121.2018 118.9948 119.8979 121.455 118.6458 119.1517 119.0341 121.8139 119.326 118.9581 121.7158 109.6299 111.0814 111.6951 107.0132 108.7697 108.511 117.6078 121.212 121.1797 120.9281 119.2651 119.8038 120.4349 119.8097 119.7544 119.9373 119.8336 120.227 120.4448 119.5611 119.994 119.6053 120.2085 120.1859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 13 13 13 10 10 10 10 10 11 11 11 6 6 6 11 11 11 6 6 10 10 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 6 6 15 15 6 6 14 14 4 4 5 5 11 11 16 16 11 11 13 13 3 3 3 12 12 12 7 7 34 34 7 7 35 35 12 12 22 22 12 12 21 21 1 1 15 15 2 2 14 14 16 16 40 40 16 16 41 41 21 21 42 42 22 22 43 43 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 19 19 19 19 19 19 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 32 33 12 19 7 8 9 7 8 9 3 32 33 3 32 33 4 12 4 12 14 15 14 15 14 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 34 18 34 17 35 17 35 13 16 13 16 3 19 3 19 21 22 21 22 36 37 38 36 37 38 2 20 2 20 1 20 1 20 23 40 23 40 24 41 24 41 18 39 18 39 17 39 17 39 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 55.4222 -66.2963 176.9382 -20.726 160.9786 -137.0711 98.5113 -20.9225 52.5127 -71.9049 168.6614 133.3699 -106.9612 14.6125 -55.7953 63.8736 -174.5527 6.4205 -168.24 -164.9173 20.4221 46.1498 -137.6096 168.6616 -15.0978 -72.8882 103.3524 -55.1142 64.9082 -172.9926 -176.4776 -56.4552 65.644 66.0323 -173.9452 -51.8461 69.0668 -54.2894 -172.8443 -173.652 62.9917 -55.5632 -51.7052 -175.0614 66.3836 177.0657 -4.3545 0.7178 179.2976 -176.5564 4.8204 -0.3316 -178.9548 -160.0972 10.9315 14.5497 -174.4216 -14.735 163.3003 174.5722 -7.3925 126.0056 -54.4175 -63.2614 116.3155 47.6873 -70.3745 168.3222 -130.493 111.4452 -9.8582 179.4269 -0.6451 0.8343 -179.2377 -179.9239 -0.1465 -1.2704 178.507 178.8676 -1.7549 -0.7211 178.6564 -178.9328 0.7035 0.6492 -179.7145 -179.9918 0.2505 0.2306 -179.5272 -179.9043 -0.1465 0.1674 179.9252 0.4292 179.9074 -178.945 0.5332 -0.2901 179.7888 -179.9266 0.1523 -0.054 179.732 -179.5301 0.2559 -0.0139 -179.7999 179.9069 0.1208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 705 A 680 A 1086 705 2498.8546955893 44 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= 680 RedAO= T EigKep= 1.53D-06 NBF= 680 NBsUse= 675 1.00D-06 EigRej= 9.96D-07 NBFU= 675 Berny optimization. local minimum Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00315 0.00382 0.00413 0.00625 0.00653 0.01071 0.01574 0.01726 0.01867 0.01925 0.01966 0.02094 0.02204 0.02224 0.02245 0.02251 0.02256 0.02261 0.02267 0.02268 0.02269 0.02273 0.02276 0.02293 0.02299 0.02303 0.02312 0.02330 0.02340 0.04711 0.05272 0.05462 0.05526 0.05812 0.05853 0.06653 0.07012 0.07159 0.07641 0.07769 0.08379 0.11911 0.12385 0.15108 0.15798 0.15871 0.15951 0.15986 0.15995 0.15998 0.15999 0.16000 0.16001 0.16004 0.16012 0.16026 0.16037 0.16049 0.16124 0.16399 0.17251 0.18216 0.19823 0.20765 0.21879 0.22004 0.22852 0.23013 0.23506 0.23739 0.24101 0.24573 0.24868 0.24993 0.25011 0.25392 0.28068 0.28605 0.29268 0.29538 0.30624 0.31466 0.32696 0.33762 0.33858 0.34201 0.34400 0.34620 0.34649 0.34686 0.34738 0.34791 0.34923 0.35067 0.35328 0.35432 0.35617 0.35734 0.35741 0.35747 0.35800 0.35856 0.35994 0.36641 0.36809 0.37904 0.39737 0.40738 0.41559 0.43039 0.43741 0.44044 0.44906 0.46683 0.47410 0.47663 0.47836 0.48044 0.48196 0.48329 0.49336 0.50956 0.53732 0.56768 1.00513 -2.74978700e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.32404 3.32573 2.71478 2.57567 2.30830 2.82871 2.71193 2.63319 2.91148 2.90913 2.91235 2.64378 2.63305 2.06386 2.05596 2.06473 2.06638 2.06324 2.06179 2.07311 2.04552 2.81607 2.57226 2.80585 2.82135 2.62057 2.04539 2.63072 2.04037 2.64826 2.64936 2.62471 2.62958 2.06750 2.06775 2.05514 2.04206 2.63286 2.04993 2.63109 2.04315 2.63338 2.04919 2.63607 2.04916 2.04898 1.94623 2.18744 2.07896 1.99783 1.88857 1.89824 1.93565 1.98220 1.86934 1.89028 2.06811 2.13430 2.08016 1.89778 1.93562 1.93731 1.89615 1.88207 1.91359 1.94743 1.96068 1.88607 1.91032 1.88064 1.87542 1.94366 1.86000 1.85911 1.92223 1.95611 1.91943 2.13323 2.14459 1.99838 2.06557 2.07916 2.12095 2.11404 1.94399 2.22396 2.09164 2.10369 2.08754 2.08673 2.11941 2.07672 2.08832 2.12468 2.07015 2.07766 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-0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 3.32405 3.32575 2.71479 2.57566 2.30830 2.82870 2.71192 2.63319 2.91149 2.90912 2.91235 2.64378 2.63305 2.06386 2.05596 2.06473 2.06637 2.06323 2.06179 2.07312 2.04552 2.81604 2.57224 2.80585 2.82136 2.62057 2.04539 2.63071 2.04037 2.64826 2.64936 2.62471 2.62958 2.06751 2.06775 2.05513 2.04206 2.63286 2.04993 2.63109 2.04315 2.63338 2.04919 2.63606 2.04916 2.04898 1.94626 2.18746 2.07898 1.99785 1.88855 1.89826 1.93566 1.98220 1.86931 1.89029 2.06810 2.13431 2.08017 1.89778 1.93561 1.93731 1.89615 1.88207 1.91360 1.94743 1.96067 1.88607 1.91032 1.88063 1.87542 1.94362 1.86000 1.85911 1.92226 1.95609 1.91944 2.13323 2.14460 1.99837 2.06560 2.07913 2.12096 2.11403 1.94397 2.22398 2.09164 2.10368 2.08756 2.08672 2.11941 2.07672 2.08835 2.12466 2.07015 2.07766 2.07289 2.13260 2.08000 2.07461 2.12857 1.89340 1.93025 1.94887 1.87118 1.91244 1.90599 2.04664 2.11834 2.11819 2.11110 2.07975 2.09231 2.10127 2.08269 2.09919 2.09344 2.09142 2.09829 2.10322 2.08596 2.09400 2.08712 2.09790 2.09815 0.97884 -1.11794 3.11643 -0.34479 2.84583 -2.05010 2.07234 -0.00463 0.87185 -1.28890 2.91731 1.97715 -2.24642 -0.10355 -0.95376 1.10586 -3.03446 0.36118 -2.65701 -2.97697 0.28803 0.80171 -2.37777 2.91109 -0.26840 -1.28601 1.81769 -0.97232 1.11152 -3.03990 -3.07623 -0.99238 1.13938 1.13286 -3.06648 -0.93472 1.11805 -1.03477 -3.10065 -3.10793 1.02244 -1.04344 -0.96371 -3.11653 1.10077 3.11529 -0.05329 0.01039 3.12499 -3.10860 0.06066 -0.00515 -3.11907 -2.67360 0.27122 0.34368 -2.99469 -0.31584 2.76826 3.02748 -0.17162 2.30049 -0.84967 -1.04434 2.08868 0.82915 -1.21841 2.93848 -2.25959 1.97604 -0.15026 3.12801 -0.00934 0.01315 -3.12420 -3.13314 -0.00142 -0.01853 3.11319 3.11982 -0.02996 -0.01347 3.11993 -3.12132 0.02884 0.01180 -3.12123 3.13440 -0.00013 0.00265 -3.13187 -3.13459 -0.00007 0.00277 3.13729 0.00707 3.14044 -3.12626 0.00710 -0.00382 3.13763 3.12913 -0.01260 0.00119 3.13792 -3.13215 0.00459 -0.00279 -3.13953 3.13894 0.00221 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001259 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.532880e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 19 19 19 20 21 21 22 22 23 23 24 24 25 17 18 10 13 11 6 10 11 7 8 9 14 15 26 27 28 29 30 31 32 33 12 13 16 19 18 34 17 35 21 22 20 20 36 37 38 39 23 40 24 41 25 42 25 43 44 1.759 1.7599 1.4366 1.363 1.2215 1.4969 1.4351 1.3934 1.5407 1.5394 1.5412 1.399 1.3934 1.0921 1.088 1.0926 1.0935 1.0918 1.091 1.097 1.0824 1.4902 1.3612 1.4848 1.493 1.3867 1.0824 1.3921 1.0797 1.4014 1.402 1.3889 1.3915 1.0941 1.0942 1.0875 1.0806 1.3932 1.0848 1.3923 1.0812 1.3935 1.0844 1.3949 1.0844 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 6 6 10 5 5 5 7 7 8 6 6 14 6 6 6 26 26 27 6 6 6 29 29 30 3 3 3 5 5 32 4 4 5 11 11 13 3 3 12 7 7 18 7 7 17 12 12 21 1 1 15 2 2 14 13 13 13 36 36 37 17 17 18 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 10 11 11 7 8 9 8 9 9 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 5 32 33 32 33 33 5 12 12 13 16 16 12 19 19 18 34 34 17 35 35 21 22 22 15 20 20 14 20 20 36 37 38 37 38 38 18 39 39 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 111.511 125.331 119.1156 114.4673 108.2068 108.7612 110.9046 113.5715 107.1052 108.3051 118.494 122.2863 119.1847 108.7349 110.9027 110.9998 108.6413 107.8346 109.6407 111.5795 112.3386 108.0637 109.453 107.7526 107.4534 111.3633 106.5703 106.5193 110.1354 112.0766 109.9754 122.2248 122.8757 114.4989 118.3485 119.127 121.5214 121.1253 111.3822 127.4235 119.8423 120.5325 119.6073 119.5607 121.4333 118.9874 119.6519 121.7354 118.611 119.0414 118.7679 122.1884 119.1755 118.8667 121.9573 108.4847 110.5957 111.6609 107.2115 109.5758 109.2039 117.2641 121.3717 121.363 120.957 119.1607 119.8806 120.3937 119.3294 120.2751 119.9452 119.8297 120.2234 120.5056 119.5168 119.9777 119.5833 120.201 120.2151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 13 13 13 10 10 10 10 10 11 11 11 6 6 6 11 11 11 6 6 10 10 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 6 6 15 15 6 6 14 14 4 4 5 5 11 11 16 16 11 11 13 13 3 3 3 12 12 12 7 7 34 34 7 7 35 35 12 12 22 22 12 12 21 21 1 1 15 15 2 2 14 14 16 16 40 40 16 16 41 41 21 21 42 42 22 22 43 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 10 10 10 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 19 19 19 19 19 19 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 32 33 12 19 7 8 9 7 8 9 3 32 33 3 32 33 4 12 4 12 14 15 14 15 14 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 34 18 34 17 35 17 35 13 16 13 16 3 19 3 19 21 22 21 22 36 37 38 36 37 38 2 20 2 20 1 20 1 20 23 40 23 40 24 41 24 41 18 39 18 39 17 39 17 39 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 56.0848 -64.0504 178.5618 -19.7556 163.0519 -117.447 118.7518 -0.2484 49.9478 -73.8535 167.1464 113.2656 -128.7271 -5.9515 -54.6433 63.3641 -173.8604 20.7023 -152.2243 -170.5778 16.4956 45.936 -136.2358 166.7933 -15.3785 -73.6824 104.1457 -55.7073 63.6882 -174.1711 -176.2524 -56.857 65.2838 64.9092 -175.6953 -53.5546 64.0561 -59.2915 -177.6571 -178.0727 58.5797 -59.7859 -55.2183 -178.5659 63.0684 178.4926 -3.0527 0.5956 179.0503 -178.1086 3.4757 -0.2948 -178.7106 -153.1763 15.5464 19.6985 -171.5787 -18.0989 158.6089 173.4613 -9.831 131.8131 -48.6801 -59.8348 119.672 47.481 -69.8367 168.3376 -129.4926 113.1897 -8.636 179.2208 -0.5361 0.7517 -179.0051 -179.5165 -0.0818 -1.0619 178.3728 178.7517 -1.7176 -0.7705 178.7602 -178.837 1.654 0.6748 -178.8342 179.5885 -0.0069 0.1524 -179.4431 -179.5985 -0.0031 0.159 179.7545 0.4046 179.9339 -179.1228 0.4065 -0.2184 179.7736 179.2859 -0.7221 0.0682 179.7899 -179.4593 0.2624 -0.16 -179.8816 179.8481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0544347403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.1254999999997 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3.124112 6.204759 7.321124 1.401401 7.921001 6.911769 3.304430 7.759624 0.000000 7.260515 5.831648 4.776921 2.942514 4.476325 5.444104 5.207972 5.936163 6.789291 5.093708 3.123274 2.521910 3.570087 5.002130 5.767555 1.401979 6.094299 5.380913 4.042424 5.935619 2.410629 0.000000 10.013726 8.069525 5.738011 5.084433 6.075415 7.379850 7.545019 7.800080 8.560740 6.160589 4.892174 3.783226 4.442774 7.313100 8.305750 2.431826 8.791790 7.868507 4.398182 8.609483 1.393249 2.789712 0.000000 8.181746 6.877796 6.044149 4.172702 5.833321 6.798116 6.532960 7.179036 8.169013 6.405835 4.463614 3.795601 4.763030 6.322031 6.972115 2.424720 7.187373 6.562381 4.973314 7.008066 2.777671 1.392315 2.409800 0.000000 9.526977 7.931101 6.454830 5.105153 6.522571 7.662281 7.592873 8.026651 8.968248 6.864954 5.203522 4.294210 5.123234 7.366278 8.156847 2.809749 8.472705 7.719832 5.127643 8.282716 2.412750 2.419964 1.393524 1.394946 0.000000 6.461817 7.367669 4.829831 3.525545 2.655476 2.154696 3.501493 1.092148 2.750326 3.487361 3.429107 4.750602 5.309096 4.654867 4.009087 5.826563 5.397887 5.883586 6.795039 6.227925 6.698483 6.338281 7.861893 7.553633 8.244499 0.000000 5.135597 6.659528 5.114824 2.388677 2.751062 2.179149 2.815718 1.087968 3.457709 4.064811 2.887460 4.363101 5.230772 4.071232 2.926776 5.172677 4.214091 5.061633 6.686481 5.154802 6.245347 5.309029 7.251000 6.458137 7.346999 1.770896 0.000000 5.019105 6.885834 5.656110 3.925535 3.427210 2.183857 2.884060 1.092607 2.690817 4.516042 4.133708 5.587838 6.146815 4.243440 2.851933 6.638158 4.192477 5.224678 7.590535 5.238965 7.731709 6.854718 8.842403 8.083453 9.001902 1.765648 1.782294 0.000000 6.979471 6.600715 4.021594 4.789618 2.807650 2.193276 3.455200 2.713671 1.093479 2.873377 4.172804 5.150487 5.059738 4.125018 4.391919 6.562868 5.616565 5.412531 6.352006 6.079022 7.435119 7.274804 8.771677 8.633125 9.308721 2.517127 3.745078 2.953618 0.000000 6.350306 5.002644 3.372406 4.735297 2.781049 2.201431 2.728079 3.472583 1.091818 2.817130 4.037691 4.803806 4.459575 2.849563 3.862498 6.248179 4.789485 4.030569 5.552970 4.893438 7.250972 6.855984 8.581928 8.248147 9.025204 3.746580 4.334081 3.723564 1.784087 0.000000 5.560230 5.852148 4.846326 4.925365 3.428583 2.146695 2.673594 2.724399 1.091050 3.971720 4.606046 5.749605 5.757738 3.464422 3.246238 7.094527 4.325031 4.490263 7.008862 4.881208 8.189577 7.512801 9.460915 8.878749 9.770814 3.135952 3.699732 2.464893 1.764545 1.759838 0.000000 8.403175 6.715327 2.041142 3.793385 2.084926 3.361519 4.495542 4.025939 3.725197 1.097045 2.685065 2.735305 2.570177 4.651839 5.736848 3.998428 6.837501 5.965582 3.816069 6.968533 4.413647 5.166378 5.782334 6.371636 6.637886 3.645264 4.362185 4.998597 3.461866 3.800209 4.794285 0.000000 7.813905 5.997395 2.029731 4.369461 2.097343 2.718774 3.811103 3.760743 2.388036 1.082440 3.316067 3.692658 3.217483 3.891666 5.123885 5.155237 6.193713 5.233240 4.374682 6.274486 5.833927 6.133230 7.222776 7.463397 7.942263 3.553118 4.451086 4.476025 2.181228 2.196860 3.460656 1.785081 0.000000 5.603436 2.842563 2.634449 3.655287 2.608355 2.717511 2.160416 4.205115 3.100480 2.974204 3.018303 3.368550 3.054707 1.082373 3.394853 4.578259 3.844490 2.139562 3.916476 3.400905 5.747415 4.927069 6.937001 6.271335 7.163891 4.805324 4.514980 4.745767 3.961810 2.572322 3.705384 4.006881 3.215580 0.000000 2.832206 5.607410 6.054127 3.674273 4.012831 2.806197 2.162487 2.567582 3.686903 5.336491 4.241926 5.619382 6.269286 3.398962 1.079718 6.447334 2.135561 3.847629 7.555303 3.397578 7.751584 6.245246 8.710561 7.398981 8.558494 3.639148 2.481769 2.232505 4.463944 4.345767 3.350976 6.030632 5.509696 4.306158 0.000000 8.803040 4.553672 2.523501 5.332627 4.532453 5.609545 5.540195 6.935511 5.986935 3.939161 4.367987 3.284082 2.112300 4.539547 6.765420 3.918485 7.107140 5.067657 1.094076 6.389106 4.337015 4.717757 5.376556 5.685551 5.975719 7.165367 7.065984 7.779287 6.398679 5.334090 6.890248 4.357651 4.488380 3.597911 7.613934 0.000000 9.929645 6.207730 2.720950 5.585665 4.766775 6.111011 6.417589 7.225003 6.535023 3.915290 4.535094 3.226027 2.139080 5.702755 7.689195 3.671352 8.250016 6.464319 1.094208 7.735397 3.545018 4.821185 4.604749 5.643274 5.557984 7.215197 7.316870 8.189111 6.686674 6.042506 7.559690 3.869674 4.569770 4.761309 8.385537 1.761467 0.000000 9.031815 5.383977 3.295989 4.914005 4.794442 6.055860 6.009738 7.137352 6.799097 4.450737 4.135494 2.727059 2.147184 5.212147 7.103223 2.666166 7.455095 5.707224 1.087532 6.854487 2.813258 3.456415 3.666490 4.176886 4.270679 7.345942 7.013059 8.091795 7.175218 6.380910 7.730160 4.575153 5.294111 4.476589 7.855108 1.782428 1.778445 0.000000 2.865741 2.870978 6.833659 5.617893 6.069963 5.439919 3.900238 6.252502 6.042732 7.029132 5.940278 6.551810 6.785906 3.410561 3.415531 7.092836 2.158603 2.160845 7.387082 1.080613 8.460741 6.517428 9.210160 7.462840 8.769484 7.291037 6.156766 6.244538 7.126284 5.875227 5.870892 7.976571 7.288244 4.293066 4.287589 6.992947 8.436255 7.437633 0.000000 9.879458 7.604589 4.074796 4.588308 4.761395 6.221339 6.705452 6.769515 7.157108 4.458042 3.931151 2.686737 2.987860 6.490578 7.725879 2.149914 8.440167 7.337283 3.127283 8.291751 1.084774 3.392686 2.150298 3.862370 3.395151 6.647319 6.483271 7.854017 7.203568 7.121624 8.161503 3.922865 5.453735 5.898375 8.141460 4.220182 3.049007 2.907402 9.056180 0.000000 6.200197 5.120768 4.807216 2.477639 4.201818 4.915750 4.443140 5.424312 6.301647 5.046213 2.901483 2.731586 3.774209 4.265728 4.855555 2.149298 5.074981 4.517374 4.406833 4.936760 3.390384 1.081188 3.870844 2.150666 3.399890 5.990232 4.778523 6.244514 6.910342 6.392191 6.911934 5.313664 6.012428 4.387559 5.370448 4.893227 5.317698 3.951448 5.503912 4.285050 0.000000 11.087498 9.023704 6.403160 6.056779 6.898986 8.260052 8.523839 8.653920 9.378536 6.836791 5.795760 4.644166 5.159736 8.289141 9.328210 3.410490 9.852576 8.883375 4.969974 9.666041 2.149436 3.874062 1.084387 3.395494 2.153861 8.619685 8.134241 9.716165 9.505810 9.387250 10.317822 6.337922 7.869756 7.845771 9.712581 5.974062 4.959030 4.269845 10.271279 2.473085 4.955166 0.000000 7.974833 7.049032 6.889135 4.657773 6.520546 7.321505 6.879471 7.642325 8.738473 7.231009 5.147060 4.664950 5.647633 6.683578 7.125691 3.403375 7.172450 6.734662 5.856833 6.992918 3.862032 2.145245 3.393631 1.084371 2.152522 8.119767 6.847141 8.462653 9.281987 8.841939 9.355414 7.279347 8.263973 6.776648 7.534306 6.463216 6.599522 5.035026 7.321990 4.946717 2.471693 4.293797 0.000000 10.294804 8.800578 7.521760 6.088909 7.592735 8.707260 8.599599 9.017207 10.035137 7.943858 6.261315 5.378463 6.182304 8.372308 9.091487 3.894021 9.340993 8.646906 6.088589 9.142314 3.396827 3.401979 2.153531 2.154959 1.084274 9.236726 8.288100 9.975356 10.377342 10.101392 10.821140 7.689279 9.021751 8.200646 9.469502 6.913104 6.468783 5.173124 9.558140 4.292442 4.295137 2.484807 2.482425 0.000000 C20H19Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6324,-2.1171,-1.2922;-1.7172,-1.232,3.1991;1.3755,2.301,1.3784;.4969,-.0577,-1.725;.1745,1.9304,-.6329;-1.2926,1.9675,-.9274;-1.9369,.7048,-.3239;-1.4892,2.0917,-2.4492;-1.9583,3.1827,-.2527;.8858,2.8897,.1629;.8954,.774,-.924;2.0936,.5599,-.0643;2.1595,1.2148,1.1272;-1.5922,.3385,.9815;-2.8789,-.0535,-1.0161;3.0402,-.5327,-.403;-3.4542,-1.1621,-.4013;-2.179,-.7751,1.5635;2.9851,.8524,2.3172;-3.1206,-1.5477,.8907;4.4164,-.2707,-.4413;2.5966,-1.8338,-.6786;5.3306,-1.2814,-.7306;3.5107,-2.8429,-.9695;4.8791,-2.5729,-.9953;-.9482,2.9723,-2.8021;-1.1003,1.2154,-2.9636;-2.5447,2.2253,-2.6981;-1.5762,4.1252,-.6544;-1.8359,3.1737,.8322;-3.0284,3.1416,-.4615;1.7638,3.2565,-.383;.2579,3.7216,.455;-.8519,.9029,1.5337;-3.1565,.1842,-2.0321;2.337,.8414,3.1987;3.7584,1.6062,2.4932;3.455,-.1212,2.1984;-3.569,-2.416,1.3521;4.7681,.7374,-.2494;1.5362,-2.0445,-.6709;6.3914,-1.0581,-.7565;3.1522,-3.845,-1.1769;5.5867,-3.3619,-1.2243; 0.2578387 0.1283770 0.1197339 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= 691 691 691 691 691 MxSgAt= 44 MxSgA2= 44. 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= 680 RedAO= T EigKep= 1.40D-06 NBF= 680 NBsUse= 675 1.00D-06 EigRej= 9.92D-07 NBFU= 675 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= 691 690 691 691 691 MxSgAt= 44 MxSgA2= 44. 1 7.49836674e-01 1.66189338e+00 1.38632905e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008305474 -0.005129243 0.010723568 0.000415224 -0.006361823 -0.013335143 0.002100923 0.006205239 -0.012603173 0.005989149 -0.011063159 0.013488787 0.000244608 0.001438875 -0.000517814 0.005431233 0.002561857 0.002119090 0.000655272 -0.000043133 0.000114354 -0.001674936 0.001901362 0.005782682 0.002913070 0.005258580 -0.002830088 0.002308429 0.012887444 0.004414437 -0.007301167 0.002678342 -0.006350610 -0.000378121 -0.001258762 0.002614054 -0.007551449 -0.006696809 -0.002131441 -0.003083952 0.001873730 -0.003920190 -0.000318085 0.002991829 0.005207582 0.000995624 0.001095031 -0.000377250 -0.003856793 0.002612496 -0.004453658 -0.000284107 0.002979867 0.005678797 -0.001554322 -0.001947585 -0.003414323 0.003462230 -0.004466814 -0.001069385 -0.003078490 0.004418122 -0.000185639 0.005196044 -0.001733273 -0.000834311 -0.005048955 0.001212060 0.000439657 0.002082420 -0.004696247 0.000879698 -0.003337116 -0.004332701 0.001122738 -0.001360162 0.001068019 -0.000618498 -0.000965045 -0.002072454 -0.000879444 0.001501159 0.000174465 0.000081212 -0.001230666 0.000776237 0.000431581 -0.000384054 -0.000984663 -0.001054456 0.001254111 -0.000516104 0.000866206 -0.001771570 -0.000648629 0.000021411 -0.000157448 -0.000771335 -0.000435666 -0.000196493 0.000068818 0.000141314 0.000339931 -0.000404060 0.000061867 0.001987400 0.001023978 -0.000948978 -0.000864400 0.002026504 0.000278599 -0.000346017 -0.001306033 0.000840869 0.000368482 -0.000434885 -0.000112722 -0.000242349 0.001090152 -0.000378197 0.001387617 0.001069822 0.000517767 -0.001612853 0.000230498 0.000117136 0.000639261 -0.001535071 0.000181829 -0.000979109 -0.001240543 0.000325751 0.013488787 0.003794556 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1899.52967156284 -1899.52967301768 -0.000001454842 -1899.52967300936 0.000000008315 -1899.52967303504 -0.000000025677 -1899.52967303589 -0.000000000851 -1899.52967303621 -0.000000000317 -1899.52967303633 -0.000000000126 -1899.52967303638 -0.000000000051 -1899.52967303625 0.000000000133 -1899.52967304 9 1.893132720480e+03 -9.480608814999e+03 3.180361347617e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773860578 LenY= 3773362848 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) PT303396.100S 2023-05-31T07:34:53.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.420830 0.426771 0.043627 -0.177525 0.273073 0.017682 -0.400659 -0.405254 -0.648762 -0.007170 -0.548200 1.079191 -0.524471 -0.506593 -0.555416 0.754777 0.557974 0.390385 -0.636395 -0.690489 -0.209946 -0.694566 -0.283119 -0.360209 -0.206249 0.146218 0.186353 0.138852 0.158755 0.169014 0.164781 0.153954 0.186671 0.143879 0.133475 0.164136 0.173987 0.181567 0.159761 0.109460 0.151775 0.121633 0.123169 0.123273 -0.00000 -101.56026 -101.55895 -19.18227 -19.09610 -14.35273 -10.28297 -10.28116 -10.26472 -10.25237 -10.25139 -10.25087 -10.20841 -10.19990 -10.19413 -10.19337 -10.19125 -10.18908 -10.18885 -10.18552 -10.17733 -10.17633 -10.17552 -10.17375 -10.17150 -10.16954 -9.47492 -9.47352 -7.23951 -7.23813 -7.22975 -7.22941 -7.22834 -7.22800 -1.10870 -1.04908 -0.95336 -0.91481 -0.87875 -0.86621 -0.84820 -0.82379 -0.81047 -0.76424 -0.75717 -0.74863 -0.74570 -0.72690 -0.71919 -0.69904 -0.65136 -0.62656 -0.61618 -0.60971 -0.60846 -0.58304 -0.55119 -0.54401 -0.54065 -0.52581 -0.51805 -0.50316 -0.48749 -0.47405 -0.46860 -0.46197 -0.45742 -0.45012 -0.44584 -0.44226 -0.43695 -0.42964 -0.42528 -0.41940 -0.41697 -0.41607 -0.41249 -0.40762 -0.40200 -0.39804 -0.38701 -0.38337 -0.36911 -0.36818 -0.36682 -0.36306 -0.35637 -0.35130 -0.34676 -0.32684 -0.32479 -0.31983 -0.28017 -0.27196 -0.26735 -0.26013 -0.25577 -0.25340 -0.23621 -0.04748 -0.03725 -0.03351 -0.01783 -0.01237 -0.00945 -0.00589 0.00098 0.00699 0.01082 0.01749 0.02088 0.02216 0.02849 0.03483 0.03635 0.03715 0.04177 0.04729 0.04979 0.05385 0.05432 0.05915 0.05998 0.06301 0.06999 0.07425 0.07611 0.08100 0.08370 0.08643 0.08895 0.09090 0.09317 0.09705 0.10266 0.10446 0.10631 0.11043 0.11572 0.11677 0.11840 0.11907 0.12273 0.12590 0.12859 0.13015 0.13336 0.13533 0.13827 0.14100 0.14449 0.14745 0.14847 0.15388 0.15523 0.15828 0.15944 0.16144 0.16870 0.16971 0.17205 0.17261 0.17570 0.17893 0.18058 0.18299 0.18514 0.18637 0.19025 0.19241 0.19580 0.19780 0.20141 0.20299 0.20591 0.20869 0.21031 0.21087 0.21436 0.21506 0.21919 0.22113 0.22491 0.22812 0.22931 0.23147 0.23658 0.23866 0.24293 0.24419 0.24546 0.24839 0.25394 0.25424 0.25464 0.25874 0.26116 0.26308 0.26446 0.27189 0.27572 0.27850 0.28099 0.28444 0.28735 0.28855 0.29243 0.29518 0.29626 0.29813 0.30275 0.30520 0.30879 0.30911 0.31393 0.31807 0.32357 0.32513 0.33005 0.33375 0.33682 0.34177 0.34512 0.34601 0.34763 0.35850 0.36460 0.37215 0.37529 0.37911 0.38297 0.39057 0.39865 0.40010 0.41377 0.41496 0.42147 0.43013 0.43345 0.44636 0.44931 0.45711 0.46228 0.46711 0.47254 0.47709 0.48192 0.48651 0.49009 0.49258 0.49955 0.50806 0.51296 0.51777 0.52351 0.52881 0.53378 0.53703 0.54498 0.55122 0.55317 0.55949 0.55990 0.56435 0.56663 0.57158 0.57473 0.57730 0.58077 0.58709 0.59218 0.59668 0.60002 0.60487 0.61025 0.61309 0.62753 0.62904 0.63255 0.64074 0.64742 0.65296 0.65403 0.65955 0.66363 0.66735 0.67585 0.68239 0.68557 0.68695 0.69017 0.69481 0.70209 0.70666 0.71145 0.71396 0.71448 0.72181 0.72512 0.72826 0.73198 0.73443 0.74072 0.74664 0.75564 0.75694 0.75937 0.76125 0.76736 0.76885 0.77650 0.78102 0.78545 0.79400 0.80015 0.81162 0.81943 0.82449 0.83248 0.83894 0.84437 0.84878 0.85202 0.85772 0.86346 0.86442 0.86858 0.87268 0.87750 0.87993 0.88796 0.89755 0.90057 0.90973 0.91553 0.91930 0.92661 0.93466 0.93539 0.94568 0.94980 0.96013 0.96201 0.97194 0.97518 0.98073 0.98443 0.99474 0.99874 1.00122 1.01952 1.02850 1.03936 1.04706 1.05797 1.06661 1.06768 1.06898 1.07888 1.08650 1.09458 1.09880 1.10931 1.12558 1.13087 1.14328 1.14818 1.14989 1.17049 1.18047 1.19006 1.20642 1.21143 1.22357 1.24019 1.24139 1.25180 1.25629 1.26817 1.27768 1.28302 1.29154 1.30404 1.31773 1.32345 1.33519 1.34134 1.34943 1.36168 1.37282 1.37773 1.38916 1.41759 1.42208 1.43877 1.45462 1.46717 1.47230 1.48539 1.49437 1.50067 1.50375 1.51112 1.51582 1.51938 1.53433 1.53666 1.54123 1.54486 1.55084 1.55992 1.56903 1.57069 1.57748 1.58746 1.59529 1.60151 1.60501 1.60747 1.61266 1.62249 1.62603 1.63123 1.64168 1.64615 1.65450 1.66182 1.66487 1.67201 1.69245 1.69452 1.69867 1.70679 1.71035 1.71992 1.72453 1.73328 1.75001 1.75666 1.76509 1.77561 1.78374 1.78856 1.80165 1.80411 1.80775 1.81963 1.82133 1.82574 1.83683 1.84124 1.85533 1.86615 1.87701 1.88110 1.90612 1.91291 1.91883 1.93020 1.93415 1.93542 1.93968 1.94879 1.95215 1.95776 1.96211 1.97267 1.98814 1.99181 1.99686 2.00226 2.00583 2.01379 2.02774 2.04225 2.04551 2.05690 2.06288 2.06418 2.07718 2.10439 2.10900 2.12286 2.13854 2.15786 2.17021 2.18675 2.18949 2.20580 2.21192 2.22214 2.23015 2.23858 2.25360 2.27633 2.28709 2.29244 2.29917 2.31282 2.32146 2.33738 2.34285 2.36078 2.37934 2.39222 2.40581 2.40888 2.41854 2.42786 2.43698 2.44374 2.45948 2.47493 2.47878 2.49286 2.50618 2.50812 2.51899 2.53386 2.53759 2.54479 2.55187 2.55737 2.56827 2.57735 2.58259 2.59333 2.59927 2.62063 2.63034 2.63379 2.64145 2.65353 2.66555 2.66761 2.68253 2.69700 2.70258 2.70524 2.70635 2.72301 2.73117 2.73569 2.74050 2.75673 2.76199 2.76465 2.76760 2.78325 2.78983 2.80446 2.80935 2.82188 2.82450 2.83020 2.84725 2.85546 2.86462 2.87025 2.87123 2.88593 2.89130 2.91356 2.93470 2.94068 2.94453 2.94829 2.95134 2.96500 2.97508 2.98620 2.99862 3.00950 3.02163 3.03044 3.05922 3.09497 3.10878 3.11427 3.12926 3.14885 3.17737 3.18992 3.20403 3.21418 3.21950 3.23824 3.24641 3.25746 3.29538 3.31155 3.36237 3.37657 3.38256 3.38429 3.40145 3.42301 3.44485 3.45726 3.51015 3.52610 3.54900 3.58959 3.61863 3.63594 3.66766 3.70973 3.73624 3.75502 3.78401 3.79177 3.79896 3.81218 3.82411 3.83568 3.84298 3.85281 3.87741 3.91970 3.99918 4.00511 4.04613 4.06669 4.09893 4.12666 4.15473 4.16821 4.17876 4.22677 4.23302 4.31260 4.40458 4.42950 4.84512 4.85437 4.91644 4.95903 5.11181 5.19526 5.33991 5.44474 5.73972 5.85907 9.78034 9.80247 23.54264 23.61774 23.74649 23.77969 23.85130 23.88323 23.91464 23.95109 23.95915 23.96729 23.97110 23.97768 23.99554 24.05602 24.06667 24.07267 24.10389 24.15437 24.15665 24.20287 25.84271 25.89757 26.11756 26.24908 26.62819 26.72692 35.58285 49.95319 50.06727 215.77190 215.79858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.440647 0.414369 0.054403 -0.212083 0.224907 -0.068657 -0.254346 -0.455339 -0.615456 0.023535 -0.282588 1.275795 -0.856341 -0.445467 -0.553901 0.852742 0.595898 0.255406 -0.683153 -0.800860 -0.198612 -0.628215 -0.360308 -0.471461 -0.206985 0.146845 0.191373 0.134004 0.162043 0.167272 0.164182 0.165176 0.190867 0.158539 0.138534 0.168147 0.175898 0.183440 0.164257 0.111842 0.161002 0.123115 0.124706 0.124828 -0.00000 5.51242306e-01 1.58370992e+00 3.79376272e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4011 4.0254 0.9643 4.3700 -157.3128 -148.5999 -169.1127 -3.5074 4.8665 -2.8729 1.0290 9.7419 -10.7709 -3.5074 4.8665 -2.8729 63.8679 21.4287 14.1805 2.7588 12.5924 5.8486 -10.3477 8.7302 -11.6200 15.6490 -8067.2206 -2972.2634 -2283.9813 -11.0244 -10.0311 7.1620 9.1154 113.0172 -14.2595 -1820.4975 -1789.7985 -918.2712 17.9469 -46.7888 27.9217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1899.529673 5.835E-9 3.496E-6 -0.9496183,8.0436091,-7.0939908,2.0288999,4.3976184,1.2727587 C01 [X(C20H19Cl2N1O2)] -0.6164819 1.4743146 -0.6342539 0.000001018 0.000000560 0.000001054 0.000000960 -0.000000183 -0.000000664 -0.000009048 -0.000011096 0.000002600 0.000000077 0.000004469 0.000002560 0.000008982 -0.000002416 -0.000008830 -0.000014938 0.000005114 0.000005833 0.000005081 -0.000004539 -0.000000055 -0.000000200 0.000003089 0.000001463 0.000001707 0.000000349 -0.000005264 -0.000003080 0.000004325 0.000007217 -0.000000379 -0.000008091 -0.000002492 0.000010491 0.000007851 -0.000010011 0.000003271 0.000006255 0.000012039 0.000000549 0.000001235 -0.000000052 0.000000079 0.000001355 -0.000001332 0.000003256 0.000001407 -0.000000577 -0.000000605 0.000001671 -0.000000141 0.000000320 -0.000000110 0.000001326 -0.000003910 -0.000005374 -0.000002824 -0.000000861 0.000001532 -0.000001099 -0.000003917 -0.000004404 0.000000549 0.000000596 0.000000640 0.000001759 0.000001890 0.000002285 -0.000000806 -0.000001241 -0.000000186 0.000000528 0.000002114 -0.000002928 0.000001903 0.000000357 0.000000092 -0.000001394 -0.000001076 -0.000000945 -0.000001877 -0.000000524 0.000000460 -0.000001746 -0.000000481 -0.000000590 -0.000000127 -0.000001695 -0.000000675 0.000000840 -0.000001311 0.000001060 0.000000490 -0.000001272 -0.000000568 -0.000002664 0.000001492 -0.000000515 0.000000414 -0.000002842 0.000001849 -0.000000068 -0.000000083 0.000000587 -0.000000266 0.000000497 -0.000002058 0.000000039 0.000003235 0.000000513 -0.000001313 -0.000000550 0.000000657 -0.000000142 0.000000494 0.000000860 0.000000815 -0.000000689 -0.000000729 0.000000627 0.000000350 -0.000000316 -0.000000053 0.000000251 -0.000001526 0.000000481 0.000000961 -0.000000320 0.000000539 0.000000674 -0.000000640 0.000000720 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4127,-1.4214,2.1715;2.198,-1.2816,-2.7812;-1.4405,2.0762,-1.8601;-.8766,.1337,1.586;-.5536,2.0284,.3391;.8378,2.2443,.847;1.6773,1.0015,.4941;.774,2.5356,2.3573;1.4971,3.4498,.1489;-1.2064,2.8276,-.6582;-1.2101,.8381,.6454;-2.2305,.4195,-.3568;-2.1586,.945,-1.6104;1.5813,.4763,-.799;2.5564,.4149,1.4021;-3.1221,-.7261,-.0452;3.3167,-.6835,1.0103;2.3479,-.6226,-1.1562;-2.7464,.3857,-2.8637;3.231,-1.2254,-.2657;-4.5036,-.6041,-.246;-2.6189,-1.9418,.4391;-5.3624,-1.6702,.0128;-3.478,-3.0061,.6993;-4.8505,-2.8766,.4865;.1095,3.3863,2.5226;.3837,1.6784,2.9018;1.7599,2.8003,2.7469;.9755,4.3827,.3795;1.5532,3.3226,-.934;2.5188,3.5391,.5212;-2.1894,3.1539,-.2968;-.6132,3.687,-.9432;.8944,.9054,-1.5171;2.6445,.7776,2.4153;-1.9657,.3554,-3.6295;-3.5429,1.0355,-3.2387;-3.144,-.6147,-2.7089;3.821,-2.0839,-.5531;-4.9049,.3392,-.6012;-1.5571,-2.0424,.6163;-6.4287,-1.5553,-.148;-3.073,-3.9412,1.0701;-5.5154,-3.7079,.6925; Gaussian 16 GINC-BELVIS25 APULGAR Optimization oxaziclomefone CONF2 gas EM64L-G16RevC.01 126 C1[X(C20H19Cl2NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4127,-1.4214,2.1715;2.198,-1.2816,-2.7812;-1.4405,2.0762,-1.8601;-.8766,.1337,1.586;-.5536,2.0284,.3391;.8378,2.2443,.847;1.6773,1.0015,.4941;.774,2.5356,2.3573;1.4971,3.4498,.1489;-1.2064,2.8276,-.6582;-1.2101,.8381,.6454;-2.2305,.4195,-.3568;-2.1586,.945,-1.6104;1.5813,.4763,-.799;2.5564,.4149,1.4021;-3.1221,-.7261,-.0452;3.3167,-.6835,1.0103;2.3479,-.6226,-1.1562;-2.7464,.3857,-2.8637;3.231,-1.2254,-.2657;-4.5036,-.6041,-.246;-2.6189,-1.9418,.4391;-5.3624,-1.6702,.0128;-3.478,-3.0061,.6993;-4.8505,-2.8766,.4865;.1095,3.3863,2.5226;.3837,1.6784,2.9018;1.7599,2.8003,2.7469;.9755,4.3827,.3795;1.5532,3.3226,-.934;2.5188,3.5391,.5212;-2.1894,3.1539,-.2968;-.6132,3.687,-.9432;.8944,.9054,-1.5171;2.6445,.7776,2.4153;-1.9657,.3554,-3.6295;-3.5429,1.0355,-3.2387;-3.144,-.6147,-2.7089;3.821,-2.0839,-.5531;-4.9049,.3392,-.6012;-1.5571,-2.0424,.6163;-6.4287,-1.5553,-.148;-3.073,-3.9412,1.0701;-5.5154,-3.7079,.6925; Optimization oxaziclomefone CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_herbicides/oxaziclomefone/gaussian/gas/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 15 15 16 16 17 18 19 19 19 20 21 21 22 22 23 23 24 24 25 17 18 10 13 11 6 10 11 7 8 9 14 15 26 27 28 29 30 31 32 33 12 13 16 19 18 34 17 35 21 22 20 20 36 37 38 39 23 40 24 41 25 42 25 43 44 1.759 1.7599 1.4366 1.363 1.2215 1.4969 1.4351 1.3934 1.5407 1.5394 1.5412 1.399 1.3934 1.0921 1.088 1.0926 1.0935 1.0918 1.091 1.097 1.0824 1.4902 1.3612 1.4848 1.493 1.3867 1.0824 1.3921 1.0797 1.4014 1.402 1.3889 1.3915 1.0941 1.0942 1.0875 1.0806 1.3932 1.0848 1.3923 1.0812 1.3935 1.0844 1.3949 1.0844 1.0843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 6 6 10 5 5 5 7 7 8 6 6 14 6 6 6 26 26 27 6 6 6 29 29 30 3 3 3 5 5 32 4 4 5 11 11 13 3 3 12 7 7 18 7 7 17 12 12 21 1 1 15 2 2 14 13 13 13 36 36 37 17 17 18 16 16 23 16 16 24 21 21 25 22 22 25 23 23 24 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 13 10 11 11 7 8 9 8 9 9 14 15 15 26 27 28 27 28 28 29 30 31 30 31 31 5 32 33 32 33 33 5 12 12 13 16 16 12 19 19 18 34 34 17 35 35 21 22 22 15 20 20 14 20 20 36 37 38 37 38 38 18 39 39 23 40 40 24 41 41 25 42 42 25 43 43 24 44 44 111.511 125.331 119.1156 114.4673 108.2068 108.7612 110.9046 113.5715 107.1052 108.3051 118.494 122.2863 119.1847 108.7349 110.9027 110.9998 108.6413 107.8346 109.6407 111.5795 112.3386 108.0637 109.453 107.7526 107.4534 111.3633 106.5703 106.5193 110.1354 112.0766 109.9754 122.2248 122.8757 114.4989 118.3485 119.127 121.5214 121.1253 111.3822 127.4235 119.8423 120.5325 119.6073 119.5607 121.4333 118.9874 119.6519 121.7354 118.611 119.0414 118.7679 122.1884 119.1755 118.8667 121.9573 108.4847 110.5957 111.6609 107.2115 109.5758 109.2039 117.2641 121.3717 121.363 120.957 119.1607 119.8806 120.3937 119.3294 120.2751 119.9452 119.8297 120.2234 120.5056 119.5168 119.9777 119.5833 120.201 120.2151 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 13 13 13 10 10 10 10 10 11 11 11 6 6 6 11 11 11 6 6 10 10 5 5 8 8 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 6 6 15 15 6 6 14 14 4 4 5 5 11 11 16 16 11 11 13 13 3 3 3 12 12 12 7 7 34 34 7 7 35 35 12 12 22 22 12 12 21 21 1 1 15 15 2 2 14 14 16 16 40 40 16 16 41 41 21 21 42 42 22 22 43 43 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 10 10 10 13 13 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 19 19 19 19 19 19 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 32 33 12 19 7 8 9 7 8 9 3 32 33 3 32 33 4 12 4 12 14 15 14 15 14 15 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 34 18 34 17 35 17 35 13 16 13 16 3 19 3 19 21 22 21 22 36 37 38 36 37 38 2 20 2 20 1 20 1 20 23 40 23 40 24 41 24 41 18 39 18 39 17 39 17 39 25 42 25 42 25 43 25 43 24 44 24 44 23 44 23 44 56.0848 -64.0504 178.5618 -19.7556 163.0519 -117.447 118.7518 -0.2484 49.9478 -73.8535 167.1464 113.2656 -128.7271 -5.9515 -54.6433 63.3641 -173.8604 20.7023 -152.2243 -170.5778 16.4956 45.936 -136.2358 166.7933 -15.3785 -73.6824 104.1457 -55.7073 63.6882 -174.1711 -176.2524 -56.857 65.2838 64.9092 -175.6953 -53.5546 64.0561 -59.2915 -177.6571 -178.0727 58.5797 -59.7859 -55.2183 -178.5659 63.0684 178.4926 -3.0527 0.5956 179.0503 -178.1086 3.4757 -0.2948 -178.7106 -153.1763 15.5464 19.6985 -171.5787 -18.0989 158.6089 173.4613 -9.831 131.8131 -48.6801 -59.8348 119.672 47.481 -69.8367 168.3376 -129.4926 113.1897 -8.636 179.2208 -0.5361 0.7517 -179.0051 -179.5165 -0.0818 -1.0619 178.3728 178.7517 -1.7176 -0.7705 178.7602 -178.837 1.654 0.6748 -178.8342 179.5885 -0.0069 0.1524 -179.4431 -179.5985 -0.0031 0.159 179.7545 0.4046 179.9339 -179.1228 0.4065 -0.2184 179.7736 179.2859 -0.7221 0.0682 179.7899 -179.4593 0.2624 -0.16 -179.8816 179.8481 0.1264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00146 0.00175 0.00334 0.00452 0.00597 0.00670 0.00851 0.01439 0.01548 0.01610 0.01637 0.01685 0.01709 0.01716 0.01777 0.01843 0.02032 0.02170 0.02190 0.02272 0.02355 0.02375 0.02449 0.02506 0.02518 0.02628 0.02810 0.02882 0.02955 0.03039 0.04496 0.04629 0.04722 0.04849 0.04996 0.05332 0.05481 0.05687 0.05841 0.06312 0.07378 0.08538 0.09694 0.10987 0.11230 0.11569 0.11766 0.11958 0.11973 0.12121 0.12243 0.12396 0.12427 0.12570 0.12715 0.13590 0.14391 0.14668 0.14710 0.15272 0.15419 0.15731 0.15790 0.17587 0.17828 0.18199 0.18493 0.18721 0.19191 0.19387 0.19534 0.19896 0.20451 0.20711 0.20846 0.22005 0.22819 0.25031 0.25309 0.25623 0.25927 0.26951 0.27654 0.27815 0.28015 0.28623 0.29214 0.30559 0.31848 0.32341 0.32491 0.33064 0.33255 0.33454 0.33535 0.33678 0.33895 0.34148 0.34393 0.34867 0.35089 0.35243 0.35351 0.35526 0.35660 0.35786 0.36355 0.36499 0.36573 0.37199 0.37694 0.39350 0.40647 0.41019 0.42144 0.42728 0.42945 0.45565 0.46233 0.46450 0.46702 0.46744 0.50373 0.50695 0.53036 0.79015 Angle between quadratic step and forces= 76.49 degrees. 1 2 0.00029258 0.00000014 0.00000014 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.32404 3.32573 2.71478 2.57567 2.30830 2.82871 2.71193 2.63319 2.91148 2.90913 2.91235 2.64378 2.63305 2.06386 2.05596 2.06473 2.06638 2.06324 2.06179 2.07311 2.04552 2.81607 2.57226 2.80585 2.82135 2.62057 2.04539 2.63072 2.04037 2.64826 2.64936 2.62471 2.62958 2.06750 2.06775 2.05514 2.04206 2.63286 2.04993 2.63109 2.04315 2.63338 2.04919 2.63607 2.04916 2.04898 1.94623 2.18744 2.07896 1.99783 1.88857 1.89824 1.93565 1.98220 1.86934 1.89028 2.06811 2.13430 2.08016 1.89778 1.93562 1.93731 1.89615 1.88207 1.91359 1.94743 1.96068 1.88607 1.91032 1.88064 1.87542 1.94366 1.86000 1.85911 1.92223 1.95611 1.91943 2.13323 2.14459 1.99838 2.06557 2.07916 2.12095 2.11404 1.94399 2.22396 2.09164 2.10369 2.08754 2.08673 2.11941 2.07672 2.08832 2.12468 2.07015 2.07766 2.07289 2.13259 2.08001 2.07462 2.12856 1.89342 1.93026 1.94885 1.87119 1.91246 1.90597 2.04664 2.11834 2.11818 2.11110 2.07975 2.09231 2.10127 2.08269 2.09920 2.09344 2.09142 2.09829 2.10322 2.08596 2.09401 2.08712 2.09790 2.09815 0.97887 -1.11789 3.11649 -0.34480 2.84579 -2.04984 2.07261 -0.00434 0.87175 -1.28899 2.91725 1.97686 -2.24671 -0.10387 -0.95371 1.10591 -3.03444 0.36132 -2.65682 -2.97714 0.28790 0.80174 -2.37776 2.91109 -0.26841 -1.28600 1.81769 -0.97228 1.11157 -3.03986 -3.07619 -0.99234 1.13942 1.13288 -3.06646 -0.93470 1.11799 -1.03483 -3.10070 -3.10796 1.02241 -1.04346 -0.96374 -3.11656 1.10075 3.11528 -0.05328 0.01039 3.12502 -3.10858 0.06066 -0.00515 -3.11909 -2.67343 0.27134 0.34380 -2.99461 -0.31589 2.76825 3.02747 -0.17158 2.30057 -0.84963 -1.04431 2.08867 0.82870 -1.21888 2.93805 -2.26007 1.97553 -0.15073 3.12799 -0.00936 0.01312 -3.12423 -3.13315 -0.00143 -0.01853 3.11319 3.11981 -0.02998 -0.01345 3.11995 -3.12129 0.02887 0.01178 -3.12125 3.13441 -0.00012 0.00266 -3.13187 -3.13459 -0.00005 0.00278 3.13731 0.00706 3.14044 -3.12628 0.00710 -0.00381 3.13764 3.12913 -0.01260 0.00119 3.13793 -3.13216 0.00458 -0.00279 -3.13953 3.13894 0.00221 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00005 -0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00004 0.00004 0.00000 -0.00003 0.00002 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00004 0.00008 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00005 -0.00006 0.00002 0.00012 -0.00025 -0.00026 -0.00031 0.00007 0.00007 0.00002 0.00025 0.00024 0.00028 -0.00006 -0.00008 -0.00003 -0.00012 -0.00016 0.00017 0.00014 0.00003 0.00006 0.00006 0.00009 0.00007 0.00009 -0.00010 -0.00009 -0.00010 -0.00008 -0.00007 -0.00008 -0.00006 -0.00005 -0.00006 0.00009 0.00009 0.00007 0.00002 0.00003 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 -0.00014 -0.00006 -0.00011 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6324,-2.1171,-1.2922;-1.7172,-1.232,3.1991;1.3755,2.301,1.3784;.4969,-.0577,-1.725;.1745,1.9304,-.6329;-1.2926,1.9675,-.9274;-1.9369,.7048,-.3239;-1.4892,2.0917,-2.4492;-1.9583,3.1827,-.2527;.8858,2.8897,.1629;.8954,.774,-.924;2.0936,.5599,-.0643;2.1595,1.2148,1.1272;-1.5922,.3385,.9815;-2.8789,-.0535,-1.0161;3.0402,-.5327,-.403;-3.4542,-1.1621,-.4013;-2.179,-.7751,1.5635;2.9851,.8524,2.3172;-3.1206,-1.5477,.8907;4.4164,-.2707,-.4413;2.5966,-1.8338,-.6786;5.3306,-1.2814,-.7306;3.5107,-2.8429,-.9695;4.8791,-2.5729,-.9953;-.9482,2.9723,-2.8021;-1.1003,1.2154,-2.9636;-2.5447,2.2253,-2.6981;-1.5762,4.1252,-.6544;-1.8359,3.1737,.8322;-3.0284,3.1416,-.4615;1.7638,3.2565,-.383;.2579,3.7216,.455;-.8519,.9029,1.5337;-3.1565,.1842,-2.0321;2.337,.8414,3.1987;3.7584,1.6062,2.4932;3.455,-.1212,2.1984;-3.569,-2.416,1.3521;4.7681,.7374,-.2494;1.5362,-2.0445,-.6709;6.3914,-1.0581,-.7565;3.1522,-3.845,-1.1769;5.5867,-3.3619,-1.2243; 0.2578387 0.1283770 0.1197339 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= 680 RedAO= T EigKep= 1.40D-06 NBF= 680 NBsUse= 675 1.00D-06 EigRej= 9.92D-07 NBFU= 675 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= 691 690 691 691 691 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1899.52967303642 -1899.52967303643 -0.000000000015 -1899.52967304 2 1.893132720800e+03 -9.480608815454e+03 3.180361347752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773860578 LenY= 3773362848 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13575 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.78% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 5.65D-14 1.00D-09 XBig12= 2.95D+02 5.42D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 5.65D-14 1.00D-09 XBig12= 8.17D+01 1.43D+00. 132 vectors produced by pass 2 Test12= 5.65D-14 1.00D-09 XBig12= 7.04D-01 5.70D-02. 132 vectors produced by pass 3 Test12= 5.65D-14 1.00D-09 XBig12= 3.65D-03 4.35D-03. 132 vectors produced by pass 4 Test12= 5.65D-14 1.00D-09 XBig12= 1.04D-05 2.38D-04. 127 vectors produced by pass 5 Test12= 5.65D-14 1.00D-09 XBig12= 1.75D-08 1.07D-05. 56 vectors produced by pass 6 Test12= 5.65D-14 1.00D-09 XBig12= 2.58D-11 3.58D-07. 3 vectors produced by pass 7 Test12= 5.65D-14 1.00D-09 XBig12= 3.25D-14 1.72D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 846 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.538 4.119 271.061 21.295 9.541 243.407 407.102 30.237 432.580 42.145 32.806 408.148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT155157.200S 2023-05-31T10:16:42.000 -101.56026 -101.55895 -19.18227 -19.09610 -14.35273 -10.28297 -10.28116 -10.26472 -10.25237 -10.25139 -10.25087 -10.20841 -10.19990 -10.19413 -10.19337 -10.19125 -10.18908 -10.18885 -10.18552 -10.17733 -10.17633 -10.17552 -10.17375 -10.17150 -10.16954 -9.47492 -9.47352 -7.23951 -7.23813 -7.22975 -7.22941 -7.22834 -7.22800 -1.10870 -1.04908 -0.95336 -0.91481 -0.87875 -0.86621 -0.84820 -0.82379 -0.81047 -0.76424 -0.75717 -0.74863 -0.74570 -0.72690 -0.71919 -0.69904 -0.65136 -0.62656 -0.61618 -0.60971 -0.60846 -0.58304 -0.55119 -0.54401 -0.54065 -0.52581 -0.51805 -0.50316 -0.48749 -0.47405 -0.46860 -0.46197 -0.45742 -0.45012 -0.44584 -0.44226 -0.43695 -0.42964 -0.42528 -0.41940 -0.41697 -0.41607 -0.41249 -0.40762 -0.40200 -0.39804 -0.38701 -0.38337 -0.36911 -0.36818 -0.36682 -0.36306 -0.35637 -0.35130 -0.34676 -0.32684 -0.32479 -0.31983 -0.28017 -0.27196 -0.26735 -0.26013 -0.25577 -0.25340 -0.23621 -0.04748 -0.03725 -0.03351 -0.01783 -0.01237 -0.00945 -0.00589 0.00098 0.00699 0.01082 0.01749 0.02088 0.02216 0.02849 0.03483 0.03635 0.03715 0.04177 0.04729 0.04979 0.05385 0.05432 0.05915 0.05998 0.06301 0.06999 0.07425 0.07611 0.08100 0.08370 0.08643 0.08895 0.09090 0.09317 0.09705 0.10266 0.10446 0.10631 0.11043 0.11572 0.11677 0.11840 0.11907 0.12273 0.12590 0.12859 0.13015 0.13336 0.13533 0.13827 0.14100 0.14449 0.14745 0.14847 0.15388 0.15523 0.15828 0.15944 0.16144 0.16870 0.16971 0.17205 0.17261 0.17570 0.17893 0.18058 0.18299 0.18514 0.18637 0.19025 0.19241 0.19580 0.19780 0.20141 0.20299 0.20591 0.20869 0.21031 0.21087 0.21436 0.21506 0.21919 0.22113 0.22491 0.22812 0.22931 0.23147 0.23658 0.23866 0.24293 0.24419 0.24546 0.24839 0.25394 0.25424 0.25464 0.25874 0.26116 0.26308 0.26446 0.27189 0.27572 0.27850 0.28099 0.28444 0.28735 0.28855 0.29243 0.29518 0.29626 0.29813 0.30275 0.30520 0.30879 0.30911 0.31393 0.31807 0.32357 0.32513 0.33005 0.33375 0.33682 0.34177 0.34512 0.34601 0.34763 0.35850 0.36460 0.37215 0.37529 0.37911 0.38297 0.39057 0.39865 0.40010 0.41377 0.41496 0.42147 0.43013 0.43345 0.44636 0.44931 0.45711 0.46228 0.46711 0.47254 0.47709 0.48192 0.48651 0.49009 0.49258 0.49955 0.50806 0.51296 0.51777 0.52351 0.52881 0.53378 0.53703 0.54498 0.55122 0.55317 0.55949 0.55990 0.56435 0.56663 0.57158 0.57473 0.57730 0.58077 0.58709 0.59218 0.59668 0.60002 0.60487 0.61025 0.61309 0.62753 0.62904 0.63255 0.64074 0.64742 0.65296 0.65403 0.65955 0.66363 0.66735 0.67585 0.68239 0.68557 0.68695 0.69017 0.69481 0.70209 0.70666 0.71145 0.71396 0.71448 0.72181 0.72512 0.72826 0.73198 0.73443 0.74072 0.74664 0.75564 0.75694 0.75937 0.76125 0.76736 0.76885 0.77650 0.78102 0.78545 0.79400 0.80015 0.81162 0.81943 0.82449 0.83248 0.83894 0.84437 0.84878 0.85202 0.85772 0.86346 0.86442 0.86858 0.87268 0.87750 0.87993 0.88796 0.89755 0.90057 0.90973 0.91553 0.91930 0.92661 0.93466 0.93539 0.94568 0.94980 0.96013 0.96201 0.97194 0.97518 0.98073 0.98443 0.99474 0.99874 1.00122 1.01952 1.02850 1.03936 1.04706 1.05797 1.06661 1.06768 1.06898 1.07888 1.08650 1.09458 1.09880 1.10931 1.12558 1.13087 1.14328 1.14818 1.14989 1.17049 1.18047 1.19006 1.20642 1.21143 1.22357 1.24019 1.24139 1.25180 1.25629 1.26817 1.27768 1.28302 1.29154 1.30404 1.31773 1.32345 1.33519 1.34134 1.34943 1.36168 1.37282 1.37773 1.38916 1.41759 1.42208 1.43877 1.45462 1.46717 1.47230 1.48539 1.49437 1.50067 1.50375 1.51112 1.51582 1.51938 1.53433 1.53666 1.54123 1.54486 1.55084 1.55992 1.56903 1.57069 1.57748 1.58746 1.59529 1.60151 1.60501 1.60747 1.61266 1.62249 1.62603 1.63123 1.64168 1.64615 1.65450 1.66182 1.66487 1.67201 1.69245 1.69452 1.69867 1.70679 1.71035 1.71992 1.72453 1.73328 1.75001 1.75666 1.76509 1.77561 1.78374 1.78856 1.80165 1.80411 1.80775 1.81963 1.82133 1.82574 1.83683 1.84124 1.85533 1.86615 1.87701 1.88110 1.90612 1.91291 1.91883 1.93020 1.93415 1.93542 1.93968 1.94879 1.95215 1.95776 1.96211 1.97267 1.98814 1.99181 1.99686 2.00226 2.00583 2.01379 2.02774 2.04225 2.04551 2.05690 2.06288 2.06418 2.07718 2.10439 2.10900 2.12286 2.13854 2.15786 2.17021 2.18675 2.18949 2.20580 2.21192 2.22214 2.23015 2.23858 2.25360 2.27633 2.28709 2.29244 2.29917 2.31282 2.32146 2.33738 2.34285 2.36078 2.37934 2.39222 2.40581 2.40888 2.41854 2.42786 2.43698 2.44374 2.45948 2.47493 2.47878 2.49286 2.50618 2.50812 2.51899 2.53386 2.53759 2.54479 2.55187 2.55737 2.56827 2.57735 2.58259 2.59333 2.59927 2.62063 2.63034 2.63379 2.64145 2.65353 2.66555 2.66761 2.68253 2.69700 2.70258 2.70524 2.70635 2.72301 2.73117 2.73569 2.74050 2.75673 2.76199 2.76465 2.76760 2.78325 2.78983 2.80446 2.80935 2.82188 2.82450 2.83020 2.84725 2.85546 2.86462 2.87025 2.87123 2.88593 2.89130 2.91356 2.93470 2.94068 2.94453 2.94829 2.95134 2.96500 2.97508 2.98620 2.99862 3.00950 3.02163 3.03044 3.05922 3.09497 3.10878 3.11427 3.12926 3.14885 3.17737 3.18992 3.20403 3.21418 3.21950 3.23824 3.24641 3.25746 3.29538 3.31155 3.36237 3.37657 3.38256 3.38429 3.40145 3.42301 3.44485 3.45726 3.51015 3.52610 3.54900 3.58959 3.61863 3.63594 3.66766 3.70973 3.73624 3.75502 3.78401 3.79177 3.79896 3.81218 3.82411 3.83568 3.84298 3.85281 3.87741 3.91970 3.99918 4.00511 4.04613 4.06669 4.09893 4.12666 4.15473 4.16821 4.17876 4.22677 4.23302 4.31260 4.40458 4.42950 4.84512 4.85437 4.91644 4.95903 5.11181 5.19526 5.33991 5.44474 5.73972 5.85907 9.78034 9.80247 23.54264 23.61774 23.74649 23.77969 23.85130 23.88323 23.91464 23.95109 23.95915 23.96729 23.97110 23.97768 23.99554 24.05602 24.06667 24.07267 24.10389 24.15437 24.15665 24.20287 25.84271 25.89757 26.11756 26.24908 26.62819 26.72692 35.58285 49.95319 50.06727 215.77190 215.79858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.440647 0.414369 0.054403 -0.212083 0.224907 -0.068657 -0.254346 -0.455339 -0.615456 0.023535 -0.282588 1.275795 -0.856341 -0.445467 -0.553901 0.852742 0.595898 0.255406 -0.683153 -0.800860 -0.198612 -0.628215 -0.360308 -0.471461 -0.206985 0.146845 0.191373 0.134004 0.162043 0.167272 0.164182 0.165176 0.190867 0.158539 0.138534 0.168147 0.175898 0.183440 0.164257 0.111842 0.161002 0.123115 0.124706 0.124828 -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 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C 0.440647 0.414369 0.054403 -0.212083 0.224907 -0.068657 -0.254346 0.016883 -0.121960 0.379578 -0.282588 1.275795 -0.856341 -0.286928 -0.415367 0.852742 0.595898 0.255406 -0.155668 -0.636602 -0.086770 -0.467213 -0.237193 -0.346755 -0.082157 0.00000 5.51241924e-01 1.58371002e+00 3.79376107e-01 2.93538436e+02 4.11907849e+00 2.71061457e+02 2.12949085e+01 9.54108574e+00 2.43407269e+02 -4.2185 -3.2673 -3.0153 0.0011 0.0022 0.0024 13.9336 19.9448 24.1089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9272 19.9411 24.1008 54.9289 73.2308 80.6125 101.7010 132.1719 147.1546 157.5618 168.2290 180.3584 192.1026 203.0116 212.8892 245.9497 270.1424 280.6321 296.6840 305.9463 335.7298 348.7973 362.1621 379.5119 393.3497 405.8751 411.6538 418.0631 440.5736 444.9473 479.1453 527.5464 529.5773 537.8192 553.7203 565.6305 587.0011 613.7672 628.2211 639.2028 679.9676 709.5098 711.1451 744.1225 766.1969 785.8707 796.6005 801.9867 856.2341 857.9053 872.3715 890.3023 907.6161 914.0653 933.2674 951.2343 955.6700 986.9230 992.5441 1004.5616 1010.4273 1012.6229 1016.8776 1034.0002 1054.4152 1059.0375 1068.5601 1102.2615 1110.1592 1124.6694 1146.5195 1150.9864 1157.8340 1190.2017 1196.8075 1214.8013 1220.0445 1250.2805 1264.4008 1286.5736 1303.5915 1316.7649 1336.0468 1345.3493 1356.9078 1377.6174 1402.8598 1422.0553 1425.3713 1441.0262 1446.9565 1467.6640 1470.2265 1476.2897 1478.9975 1493.8115 1494.6421 1510.3154 1513.1384 1526.4580 1530.4930 1600.9606 1612.5838 1627.0902 1640.7828 1643.9449 1714.8009 3006.6192 3029.3651 3030.4460 3040.1482 3080.4246 3097.8196 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4127,-1.4214,2.1715;2.198,-1.2816,-2.7812;-1.4405,2.0762,-1.8601;-.8766,.1337,1.586;-.5536,2.0284,.3391;.8378,2.2443,.847;1.6773,1.0015,.4941;.774,2.5356,2.3573;1.4971,3.4498,.1489;-1.2064,2.8276,-.6582;-1.2101,.8381,.6454;-2.2305,.4195,-.3568;-2.1586,.945,-1.6104;1.5813,.4763,-.799;2.5564,.4149,1.4021;-3.1221,-.7261,-.0452;3.3167,-.6835,1.0103;2.3479,-.6226,-1.1562;-2.7464,.3857,-2.8637;3.231,-1.2254,-.2657;-4.5036,-.6041,-.246;-2.6189,-1.9418,.4391;-5.3624,-1.6702,.0128;-3.478,-3.0061,.6993;-4.8505,-2.8766,.4865;.1095,3.3863,2.5226;.3837,1.6784,2.9018;1.7599,2.8003,2.7469;.9755,4.3827,.3795;1.5532,3.3226,-.934;2.5188,3.5391,.5212;-2.1894,3.1539,-.2968;-.6132,3.687,-.9432;.8944,.9054,-1.5171;2.6445,.7776,2.4153;-1.9657,.3554,-3.6295;-3.5429,1.0355,-3.2387;-3.144,-.6147,-2.7089;3.821,-2.0839,-.5531;-4.9049,.3392,-.6012;-1.5571,-2.0424,.6163;-6.4287,-1.5553,-.148;-3.073,-3.9412,1.0701;-5.5154,-3.7079,.6925; Gaussian 16 31-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C20H19Cl2NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.1254999999997 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/oxaziclomefone/gauss #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxaziclomefone CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 705 A 680 A 680 1086 705 98 98 2507.6408253763 44 44 44 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 -0.0557515097 0.000000 5.427160 0.000000 7.921320 5.036100 0.000000 5.544143 5.525236 3.995853 0.000000 6.318456 5.316371 2.371783 2.291055 0.000000 5.288770 5.238856 3.542223 2.817807 1.496889 0.000000 4.020735 4.026355 4.051945 2.909910 2.460803 1.540688 0.000000 5.378828 6.557624 4.785533 3.014740 2.468371 1.539446 2.576926 0.000000 6.026549 5.609165 3.814795 4.323908 2.502420 1.541151 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3.783226 4.442774 7.313100 8.305750 2.431826 8.791790 7.868507 4.398182 8.609483 1.393249 2.789712 0.000000 8.181746 6.877796 6.044149 4.172702 5.833321 6.798116 6.532960 7.179036 8.169013 6.405835 4.463614 3.795601 4.763030 6.322031 6.972115 2.424720 7.187373 6.562381 4.973314 7.008066 2.777671 1.392315 2.409800 0.000000 9.526977 7.931101 6.454830 5.105153 6.522571 7.662281 7.592873 8.026651 8.968248 6.864954 5.203522 4.294210 5.123234 7.366278 8.156847 2.809749 8.472705 7.719832 5.127643 8.282716 2.412750 2.419964 1.393524 1.394946 0.000000 6.461817 7.367669 4.829831 3.525545 2.655476 2.154696 3.501493 1.092148 2.750326 3.487361 3.429107 4.750602 5.309096 4.654867 4.009087 5.826563 5.397887 5.883586 6.795039 6.227925 6.698483 6.338281 7.861893 7.553633 8.244499 0.000000 5.135597 6.659528 5.114824 2.388677 2.751062 2.179149 2.815718 1.087968 3.457709 4.064811 2.887460 4.363101 5.230772 4.071232 2.926776 5.172677 4.214091 5.061633 6.686481 5.154802 6.245347 5.309029 7.251000 6.458137 7.346999 1.770896 0.000000 5.019105 6.885834 5.656110 3.925535 3.427210 2.183857 2.884060 1.092607 2.690817 4.516042 4.133708 5.587838 6.146815 4.243440 2.851933 6.638158 4.192477 5.224678 7.590535 5.238965 7.731709 6.854718 8.842403 8.083453 9.001902 1.765648 1.782294 0.000000 6.979471 6.600715 4.021594 4.789618 2.807650 2.193276 3.455200 2.713671 1.093479 2.873377 4.172804 5.150487 5.059738 4.125018 4.391919 6.562868 5.616565 5.412531 6.352006 6.079022 7.435119 7.274804 8.771677 8.633125 9.308721 2.517127 3.745078 2.953618 0.000000 6.350306 5.002644 3.372406 4.735297 2.781049 2.201431 2.728079 3.472583 1.091818 2.817130 4.037691 4.803806 4.459575 2.849563 3.862498 6.248179 4.789485 4.030569 5.552970 4.893438 7.250972 6.855984 8.581928 8.248147 9.025204 3.746580 4.334081 3.723564 1.784087 0.000000 5.560230 5.852148 4.846326 4.925365 3.428583 2.146695 2.673594 2.724399 1.091050 3.971720 4.606046 5.749605 5.757738 3.464422 3.246238 7.094527 4.325031 4.490263 7.008862 4.881208 8.189577 7.512801 9.460915 8.878749 9.770814 3.135952 3.699732 2.464893 1.764545 1.759838 0.000000 8.403175 6.715327 2.041142 3.793385 2.084926 3.361519 4.495542 4.025939 3.725197 1.097045 2.685065 2.735305 2.570177 4.651839 5.736848 3.998428 6.837501 5.965582 3.816069 6.968533 4.413647 5.166378 5.782334 6.371636 6.637886 3.645264 4.362185 4.998597 3.461866 3.800209 4.794285 0.000000 7.813905 5.997395 2.029731 4.369461 2.097343 2.718774 3.811103 3.760743 2.388036 1.082440 3.316067 3.692658 3.217483 3.891666 5.123885 5.155237 6.193713 5.233240 4.374682 6.274486 5.833927 6.133230 7.222776 7.463397 7.942263 3.553118 4.451086 4.476025 2.181228 2.196860 3.460656 1.785081 0.000000 5.603436 2.842563 2.634449 3.655287 2.608355 2.717511 2.160416 4.205115 3.100480 2.974204 3.018303 3.368550 3.054707 1.082373 3.394853 4.578259 3.844490 2.139562 3.916476 3.400905 5.747415 4.927069 6.937001 6.271335 7.163891 4.805324 4.514980 4.745767 3.961810 2.572322 3.705384 4.006881 3.215580 0.000000 2.832206 5.607410 6.054127 3.674273 4.012831 2.806197 2.162487 2.567582 3.686903 5.336491 4.241926 5.619382 6.269286 3.398962 1.079718 6.447334 2.135561 3.847629 7.555303 3.397578 7.751584 6.245246 8.710561 7.398981 8.558494 3.639148 2.481769 2.232505 4.463944 4.345767 3.350976 6.030632 5.509696 4.306158 0.000000 8.803040 4.553672 2.523501 5.332627 4.532453 5.609545 5.540195 6.935511 5.986935 3.939161 4.367987 3.284082 2.112300 4.539547 6.765420 3.918485 7.107140 5.067657 1.094076 6.389106 4.337015 4.717757 5.376556 5.685551 5.975719 7.165367 7.065984 7.779287 6.398679 5.334090 6.890248 4.357651 4.488380 3.597911 7.613934 0.000000 9.929645 6.207730 2.720950 5.585665 4.766775 6.111011 6.417589 7.225003 6.535023 3.915290 4.535094 3.226027 2.139080 5.702755 7.689195 3.671352 8.250016 6.464319 1.094208 7.735397 3.545018 4.821185 4.604749 5.643274 5.557984 7.215197 7.316870 8.189111 6.686674 6.042506 7.559690 3.869674 4.569770 4.761309 8.385537 1.761467 0.000000 9.031815 5.383977 3.295989 4.914005 4.794442 6.055860 6.009738 7.137352 6.799097 4.450737 4.135494 2.727059 2.147184 5.212147 7.103223 2.666166 7.455095 5.707224 1.087532 6.854487 2.813258 3.456415 3.666490 4.176886 4.270679 7.345942 7.013059 8.091795 7.175218 6.380910 7.730160 4.575153 5.294111 4.476589 7.855108 1.782428 1.778445 0.000000 2.865741 2.870978 6.833659 5.617893 6.069963 5.439919 3.900238 6.252502 6.042732 7.029132 5.940278 6.551810 6.785906 3.410561 3.415531 7.092836 2.158603 2.160845 7.387082 1.080613 8.460741 6.517428 9.210160 7.462840 8.769484 7.291037 6.156766 6.244538 7.126284 5.875227 5.870892 7.976571 7.288244 4.293066 4.287589 6.992947 8.436255 7.437633 0.000000 9.879458 7.604589 4.074796 4.588308 4.761395 6.221339 6.705452 6.769515 7.157108 4.458042 3.931151 2.686737 2.987860 6.490578 7.725879 2.149914 8.440167 7.337283 3.127283 8.291751 1.084774 3.392686 2.150298 3.862370 3.395151 6.647319 6.483271 7.854017 7.203568 7.121624 8.161503 3.922865 5.453735 5.898375 8.141460 4.220182 3.049007 2.907402 9.056180 0.000000 6.200197 5.120768 4.807216 2.477639 4.201818 4.915750 4.443140 5.424312 6.301647 5.046213 2.901483 2.731586 3.774209 4.265728 4.855555 2.149298 5.074981 4.517374 4.406833 4.936760 3.390384 1.081188 3.870844 2.150666 3.399890 5.990232 4.778523 6.244514 6.910342 6.392191 6.911934 5.313664 6.012428 4.387559 5.370448 4.893227 5.317698 3.951448 5.503912 4.285050 0.000000 11.087498 9.023704 6.403160 6.056779 6.898986 8.260052 8.523839 8.653920 9.378536 6.836791 5.795760 4.644166 5.159736 8.289141 9.328210 3.410490 9.852576 8.883375 4.969974 9.666041 2.149436 3.874062 1.084387 3.395494 2.153861 8.619685 8.134241 9.716165 9.505810 9.387250 10.317822 6.337922 7.869756 7.845771 9.712581 5.974062 4.959030 4.269845 10.271279 2.473085 4.955166 0.000000 7.974833 7.049032 6.889135 4.657773 6.520546 7.321505 6.879471 7.642325 8.738473 7.231009 5.147060 4.664950 5.647633 6.683578 7.125691 3.403375 7.172450 6.734662 5.856833 6.992918 3.862032 2.145245 3.393631 1.084371 2.152522 8.119767 6.847141 8.462653 9.281987 8.841939 9.355414 7.279347 8.263973 6.776648 7.534306 6.463216 6.599522 5.035026 7.321990 4.946717 2.471693 4.293797 0.000000 10.294804 8.800578 7.521760 6.088909 7.592735 8.707260 8.599599 9.017207 10.035137 7.943858 6.261315 5.378463 6.182304 8.372308 9.091487 3.894021 9.340993 8.646906 6.088589 9.142314 3.396827 3.401979 2.153531 2.154959 1.084274 9.236726 8.288100 9.975356 10.377342 10.101392 10.821140 7.689279 9.021751 8.200646 9.469502 6.913104 6.468783 5.173124 9.558140 4.292442 4.295137 2.484807 2.482425 0.000000 C20H19Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6324,-2.1171,-1.2922;-1.7172,-1.232,3.1991;1.3755,2.301,1.3784;.4969,-.0577,-1.725;.1745,1.9304,-.6329;-1.2926,1.9675,-.9274;-1.9369,.7048,-.3239;-1.4892,2.0917,-2.4492;-1.9583,3.1827,-.2527;.8858,2.8897,.1629;.8954,.774,-.924;2.0936,.5599,-.0643;2.1595,1.2148,1.1272;-1.5922,.3385,.9815;-2.8789,-.0535,-1.0161;3.0402,-.5327,-.403;-3.4542,-1.1621,-.4013;-2.179,-.7751,1.5635;2.9851,.8524,2.3172;-3.1206,-1.5477,.8907;4.4164,-.2707,-.4413;2.5966,-1.8338,-.6786;5.3306,-1.2814,-.7306;3.5107,-2.8429,-.9695;4.8791,-2.5729,-.9953;-.9482,2.9723,-2.8021;-1.1003,1.2154,-2.9636;-2.5447,2.2253,-2.6981;-1.5762,4.1252,-.6544;-1.8359,3.1737,.8322;-3.0284,3.1416,-.4615;1.7638,3.2565,-.383;.2579,3.7216,.455;-.8519,.9029,1.5337;-3.1565,.1842,-2.0321;2.337,.8414,3.1987;3.7584,1.6062,2.4932;3.455,-.1212,2.1984;-3.569,-2.416,1.3521;4.7681,.7374,-.2494;1.5362,-2.0445,-.6709;6.3914,-1.0581,-.7565;3.1522,-3.845,-1.1769;5.5867,-3.3619,-1.2243; 0.2578387 0.1283770 0.1197339 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= 680 RedAO= T EigKep= 1.40D-06 NBF= 680 NBsUse= 675 1.00D-06 EigRej= 9.92D-07 NBFU= 675 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= 691 690 691 691 691 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1899.52967303642 -1899.52967304 1 1.893132720764e+03 -9.480608815834e+03 3.180361348167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773860578 LenY= 3773362848 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. PT983.100S 2023-05-31T10:17:47.000 -101.56026 -101.55895 -19.18227 -19.09610 -14.35273 -10.28297 -10.28116 -10.26472 -10.25237 -10.25139 -10.25087 -10.20841 -10.19990 -10.19413 -10.19337 -10.19125 -10.18908 -10.18885 -10.18552 -10.17733 -10.17633 -10.17552 -10.17375 -10.17150 -10.16954 -9.47492 -9.47352 -7.23951 -7.23813 -7.22975 -7.22941 -7.22834 -7.22800 -1.10870 -1.04908 -0.95336 -0.91481 -0.87875 -0.86621 -0.84820 -0.82379 -0.81047 -0.76424 -0.75717 -0.74863 -0.74570 -0.72690 -0.71919 -0.69904 -0.65136 -0.62656 -0.61618 -0.60971 -0.60846 -0.58304 -0.55119 -0.54401 -0.54065 -0.52581 -0.51805 -0.50316 -0.48749 -0.47405 -0.46860 -0.46197 -0.45742 -0.45012 -0.44584 -0.44226 -0.43695 -0.42964 -0.42528 -0.41940 -0.41697 -0.41607 -0.41249 -0.40762 -0.40200 -0.39804 -0.38701 -0.38337 -0.36911 -0.36818 -0.36682 -0.36306 -0.35637 -0.35130 -0.34676 -0.32684 -0.32479 -0.31983 -0.28017 -0.27196 -0.26735 -0.26013 -0.25577 -0.25340 -0.23621 -0.04748 -0.03725 -0.03351 -0.01783 -0.01237 -0.00945 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0.38297 0.39057 0.39865 0.40010 0.41377 0.41496 0.42147 0.43013 0.43345 0.44636 0.44931 0.45711 0.46228 0.46711 0.47254 0.47709 0.48192 0.48651 0.49009 0.49258 0.49955 0.50806 0.51296 0.51777 0.52351 0.52881 0.53378 0.53703 0.54498 0.55122 0.55317 0.55949 0.55990 0.56435 0.56663 0.57158 0.57473 0.57730 0.58077 0.58709 0.59218 0.59668 0.60002 0.60487 0.61025 0.61309 0.62753 0.62904 0.63255 0.64074 0.64742 0.65296 0.65403 0.65955 0.66363 0.66735 0.67585 0.68239 0.68557 0.68695 0.69017 0.69481 0.70209 0.70666 0.71145 0.71396 0.71448 0.72181 0.72512 0.72826 0.73198 0.73443 0.74072 0.74664 0.75564 0.75694 0.75937 0.76125 0.76736 0.76885 0.77650 0.78102 0.78545 0.79400 0.80015 0.81162 0.81943 0.82449 0.83248 0.83894 0.84437 0.84878 0.85202 0.85772 0.86346 0.86442 0.86858 0.87268 0.87750 0.87993 0.88796 0.89755 0.90057 0.90973 0.91553 0.91930 0.92661 0.93466 0.93539 0.94568 0.94980 0.96013 0.96201 0.97194 0.97518 0.98073 0.98443 0.99474 0.99874 1.00122 1.01952 1.02850 1.03936 1.04706 1.05797 1.06661 1.06768 1.06898 1.07888 1.08650 1.09458 1.09880 1.10931 1.12558 1.13087 1.14328 1.14818 1.14989 1.17049 1.18047 1.19006 1.20642 1.21143 1.22357 1.24019 1.24139 1.25180 1.25629 1.26817 1.27768 1.28302 1.29154 1.30404 1.31773 1.32345 1.33519 1.34134 1.34943 1.36168 1.37282 1.37773 1.38916 1.41759 1.42208 1.43877 1.45462 1.46717 1.47230 1.48539 1.49437 1.50067 1.50375 1.51112 1.51582 1.51938 1.53433 1.53666 1.54123 1.54486 1.55084 1.55992 1.56903 1.57069 1.57748 1.58746 1.59529 1.60151 1.60501 1.60747 1.61266 1.62249 1.62603 1.63123 1.64168 1.64615 1.65450 1.66182 1.66487 1.67201 1.69245 1.69452 1.69867 1.70679 1.71035 1.71992 1.72453 1.73328 1.75001 1.75666 1.76509 1.77561 1.78374 1.78856 1.80165 1.80411 1.80775 1.81963 1.82133 1.82574 1.83683 1.84124 1.85533 1.86615 1.87701 1.88110 1.90612 1.91291 1.91883 1.93020 1.93415 1.93542 1.93968 1.94879 1.95215 1.95776 1.96211 1.97267 1.98814 1.99181 1.99686 2.00226 2.00583 2.01379 2.02774 2.04225 2.04551 2.05690 2.06288 2.06418 2.07718 2.10439 2.10900 2.12286 2.13854 2.15786 2.17021 2.18675 2.18949 2.20580 2.21192 2.22214 2.23015 2.23858 2.25360 2.27633 2.28709 2.29244 2.29917 2.31282 2.32146 2.33738 2.34285 2.36078 2.37934 2.39222 2.40581 2.40888 2.41854 2.42786 2.43698 2.44374 2.45948 2.47493 2.47878 2.49286 2.50618 2.50812 2.51899 2.53386 2.53759 2.54479 2.55187 2.55737 2.56827 2.57735 2.58259 2.59333 2.59927 2.62063 2.63034 2.63379 2.64145 2.65353 2.66555 2.66761 2.68253 2.69700 2.70258 2.70524 2.70635 2.72301 2.73117 2.73569 2.74050 2.75673 2.76199 2.76465 2.76760 2.78325 2.78983 2.80446 2.80935 2.82188 2.82450 2.83020 2.84725 2.85546 2.86462 2.87025 2.87123 2.88593 2.89130 2.91356 2.93470 2.94068 2.94453 2.94829 2.95134 2.96500 2.97508 2.98620 2.99862 3.00950 3.02163 3.03044 3.05922 3.09497 3.10878 3.11427 3.12926 3.14885 3.17737 3.18992 3.20403 3.21418 3.21950 3.23824 3.24641 3.25746 3.29538 3.31155 3.36237 3.37657 3.38256 3.38429 3.40145 3.42301 3.44485 3.45726 3.51015 3.52610 3.54900 3.58959 3.61863 3.63594 3.66766 3.70973 3.73624 3.75502 3.78401 3.79177 3.79896 3.81218 3.82411 3.83568 3.84298 3.85281 3.87741 3.91970 3.99918 4.00511 4.04613 4.06669 4.09893 4.12666 4.15473 4.16821 4.17876 4.22677 4.23302 4.31260 4.40458 4.42950 4.84512 4.85437 4.91644 4.95903 5.11181 5.19526 5.33991 5.44474 5.73972 5.85907 9.78034 9.80247 23.54264 23.61774 23.74649 23.77969 23.85130 23.88323 23.91464 23.95109 23.95915 23.96729 23.97110 23.97768 23.99554 24.05602 24.06667 24.07267 24.10389 24.15437 24.15665 24.20287 25.84271 25.89757 26.11756 26.24908 26.62819 26.72692 35.58285 49.95319 50.06727 215.77190 215.79858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.440647 0.414369 0.054403 -0.212083 0.224907 -0.068657 -0.254346 -0.455339 -0.615456 0.023535 -0.282588 1.275795 -0.856341 -0.445467 -0.553901 0.852742 0.595898 0.255406 -0.683153 -0.800860 -0.198612 -0.628215 -0.360308 -0.471461 -0.206985 0.146845 0.191373 0.134004 0.162043 0.167272 0.164182 0.165176 0.190867 0.158539 0.138534 0.168147 0.175898 0.183440 0.164257 0.111842 0.161002 0.123115 0.124706 0.124828 -0.00000 1.4011 4.0254 0.9643 4.3700 -157.3128 -148.5999 -169.1127 -3.5074 4.8665 -2.8729 1.0290 9.7419 -10.7709 -3.5074 4.8665 -2.8729 63.8678 21.4287 14.1805 2.7587 12.5924 5.8486 -10.3477 8.7302 -11.6200 15.6490 -8067.2207 -2972.2634 -2283.9813 -11.0243 -10.0311 7.1620 9.1154 113.0172 -14.2595 -1820.4976 -1789.7985 -918.2712 17.9469 -46.7888 27.9217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 APULGAR 2023-05-31T00:00:00.000 0 Wavefunction oxaziclomefone CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1899.529673 RMSD=3.164e-09 Dipole=-0.6164815,1.4743146,-0.6342536 Quadrupole=-0.9496188,8.0436085,-7.0939897,2.0288961,4.3976186,1.2727596 PG=C01 [X(C20H19Cl2N1O2)] 0 4.4126714633 -1.421366901 2.1715483869 0 2.1979792477 -1.2816188108 -2.7811958701 0 -1.4405267715 2.076231533 -1.8600996084 0 -0.8766018547 0.1336886923 1.5859640314 0 -0.5536242624 2.0284033924 0.3390979547 0 0.8378280287 2.2442926433 0.8469645498 0 1.6772930377 1.0015023887 0.4941330362 0 0.7740309336 2.5356013855 2.357250188 0 1.4971463683 3.4497682846 0.1489143735 0 -1.2064017329 2.8275867133 -0.6582378292 0 -1.2101286465 0.8381092307 0.6454223285 0 -2.2304660798 0.419548301 -0.3567829481 0 -2.1586436525 0.9449963725 -1.6103995649 0 1.5812515221 0.4763492976 -0.799030585 0 2.5563953167 0.4148648326 1.4021328449 0 -3.1220926967 -0.7260998573 -0.0451795918 0 3.3166824463 -0.6835084179 1.0103132544 0 2.3479073091 -0.6226088219 -1.1562400212 0 -2.7464325992 0.3856523277 -2.8636634656 0 3.2310418679 -1.225366563 -0.2656950898 0 -4.5036439288 -0.6040615908 -0.2460439613 0 -2.6188861854 -1.9417580659 0.4390753385 0 -5.3624309043 -1.6701877194 0.0128060863 0 -3.4779647014 -3.006089363 0.6993128762 0 -4.8504815247 -2.8766177704 0.4864550111 0 0.1094544348 3.3863487212 2.5226414801 0 0.3836945499 1.6783878847 2.9017654997 0 1.7598507262 2.8003488996 2.7469401172 0 0.9755374096 4.3827456315 0.379508222 0 1.5531549105 3.322574425 -0.9340223829 0 2.518825292 3.5390590872 0.521190272 0 -2.1894411115 3.1538865832 -0.2967545326 0 -0.6132433157 3.6870314658 -0.9431838038 0 0.8943825698 0.9053778076 -1.5171368266 0 2.644463842 0.7775938373 2.4152776375 0 -1.9657226548 0.3553948282 -3.6295482693 0 -3.5428894154 1.0355001638 -3.2386919336 0 -3.1440420737 -0.6146923856 -2.7089260596 0 3.821016141 -2.0838998079 -0.5530550621 0 -4.9048584342 0.3391545945 -0.6011573279 0 -1.5570816748 -2.0424076915 0.6163002099 0 -6.4286508239 -1.5552790239 -0.1480243833 0 -3.0730009463 -3.9411792898 1.0700845243 0 -5.5154289491 -3.7079037261 0.6925111078 Gaussian 16 31-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C20H19Cl2NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4127,-1.4214,2.1715;2.198,-1.2816,-2.7812;-1.4405,2.0762,-1.8601;-.8766,.1337,1.586;-.5536,2.0284,.3391;.8378,2.2443,.847;1.6773,1.0015,.4941;.774,2.5356,2.3573;1.4971,3.4498,.1489;-1.2064,2.8276,-.6582;-1.2101,.8381,.6454;-2.2305,.4195,-.3568;-2.1586,.945,-1.6104;1.5813,.4763,-.799;2.5564,.4149,1.4021;-3.1221,-.7261,-.0452;3.3167,-.6835,1.0103;2.3479,-.6226,-1.1562;-2.7464,.3857,-2.8637;3.231,-1.2254,-.2657;-4.5036,-.6041,-.246;-2.6189,-1.9418,.4391;-5.3624,-1.6702,.0128;-3.478,-3.0061,.6993;-4.8505,-2.8766,.4865;.1095,3.3863,2.5226;.3837,1.6784,2.9018;1.7599,2.8003,2.7469;.9755,4.3827,.3795;1.5532,3.3226,-.934;2.5188,3.5391,.5212;-2.1894,3.1539,-.2968;-.6132,3.687,-.9432;.8944,.9054,-1.5171;2.6445,.7776,2.4153;-1.9657,.3554,-3.6295;-3.5429,1.0355,-3.2387;-3.144,-.6147,-2.7089;3.821,-2.0839,-.5531;-4.9049,.3392,-.6012;-1.5571,-2.0424,.6163;-6.4287,-1.5553,-.148;-3.073,-3.9412,1.0701;-5.5154,-3.7079,.6925; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/oxaziclomefone/gauss #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxaziclomefone CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 705 A 680 A 680 1086 705 98 98 2507.6408253763 44 44 44 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 -0.0557515097 0.000000 5.427160 0.000000 7.921320 5.036100 0.000000 5.544143 5.525236 3.995853 0.000000 6.318456 5.316371 2.371783 2.291055 0.000000 5.288770 5.238856 3.542223 2.817807 1.496889 0.000000 4.020735 4.026355 4.051945 2.909910 2.460803 1.540688 0.000000 5.378828 6.557624 4.785533 3.014740 2.468371 1.539446 2.576926 0.000000 6.026549 5.609165 3.814795 4.323908 2.502420 1.541151 2.479039 2.497067 0.000000 7.591790 5.743025 1.436600 3.521689 1.435093 2.604754 3.602532 3.619466 2.889252 0.000000 6.249014 5.277325 2.804224 1.221502 1.393425 2.492408 2.895995 3.122295 3.794288 2.378564 0.000000 7.342527 5.327558 2.372460 2.385148 2.425791 3.767377 4.041449 4.568442 4.830430 2.634052 1.490200 0.000000 7.942606 5.030779 1.362988 3.538162 2.747799 4.087255 4.375690 5.183903 4.768005 2.314632 2.449457 1.361179 0.000000 4.521350 2.720254 3.580033 3.441898 2.874353 2.527371 1.399029 3.854119 3.122002 3.649541 3.163719 3.837708 3.855485 0.000000 2.722041 4.528439 5.420119 3.449395 3.661389 2.570699 1.393351 2.930289 3.450102 4.921889 3.865029 5.099789 5.620319 2.408279 0.000000 7.884792 6.008124 3.738270 2.905528 3.785761 5.029923 5.129286 5.620511 6.230001 4.083430 2.565012 1.484791 2.484091 4.912802 5.970070 0.000000 1.759004 3.998096 6.203747 4.310779 4.773287 3.839716 2.406928 4.317636 4.597466 5.964071 4.789623 5.818638 6.284852 2.762375 1.392115 6.524853 0.000000 3.996929 1.759902 4.704401 4.299899 4.205091 3.809500 2.410641 4.979557 4.360215 4.978450 4.247270 4.763058 4.792979 1.386747 2.768590 5.582658 2.374066 0.000000 8.937083 5.218602 2.360209 4.833108 4.214821 5.483633 5.587792 6.653862 6.039238 3.632993 3.857283 2.559652 1.492994 4.795809 6.805722 3.053026 7.274075 5.466643 0.000000 2.715662 2.719950 5.938538 4.706210 5.027573 4.359360 2.819649 5.202079 5.003517 6.022576 4.981171 5.704569 5.963842 2.429422 2.434575 6.376536 1.388936 1.391515 6.713793 0.000000 9.274342 7.197071 4.378565 4.129887 4.782773 6.151350 6.428816 6.669968 7.252518 4.776811 3.704296 2.495471 3.124112 6.204759 7.321124 1.401401 7.921001 6.911769 3.304430 7.759624 0.000000 7.260515 5.831648 4.776921 2.942514 4.476325 5.444104 5.207972 5.936163 6.789291 5.093708 3.123274 2.521910 3.570087 5.002130 5.767555 1.401979 6.094299 5.380913 4.042424 5.935619 2.410629 0.000000 10.013726 8.069525 5.738011 5.084433 6.075415 7.379850 7.545019 7.800080 8.560740 6.160589 4.892174 3.783226 4.442774 7.313100 8.305750 2.431826 8.791790 7.868507 4.398182 8.609483 1.393249 2.789712 0.000000 8.181746 6.877796 6.044149 4.172702 5.833321 6.798116 6.532960 7.179036 8.169013 6.405835 4.463614 3.795601 4.763030 6.322031 6.972115 2.424720 7.187373 6.562381 4.973314 7.008066 2.777671 1.392315 2.409800 0.000000 9.526977 7.931101 6.454830 5.105153 6.522571 7.662281 7.592873 8.026651 8.968248 6.864954 5.203522 4.294210 5.123234 7.366278 8.156847 2.809749 8.472705 7.719832 5.127643 8.282716 2.412750 2.419964 1.393524 1.394946 0.000000 6.461817 7.367669 4.829831 3.525545 2.655476 2.154696 3.501493 1.092148 2.750326 3.487361 3.429107 4.750602 5.309096 4.654867 4.009087 5.826563 5.397887 5.883586 6.795039 6.227925 6.698483 6.338281 7.861893 7.553633 8.244499 0.000000 5.135597 6.659528 5.114824 2.388677 2.751062 2.179149 2.815718 1.087968 3.457709 4.064811 2.887460 4.363101 5.230772 4.071232 2.926776 5.172677 4.214091 5.061633 6.686481 5.154802 6.245347 5.309029 7.251000 6.458137 7.346999 1.770896 0.000000 5.019105 6.885834 5.656110 3.925535 3.427210 2.183857 2.884060 1.092607 2.690817 4.516042 4.133708 5.587838 6.146815 4.243440 2.851933 6.638158 4.192477 5.224678 7.590535 5.238965 7.731709 6.854718 8.842403 8.083453 9.001902 1.765648 1.782294 0.000000 6.979471 6.600715 4.021594 4.789618 2.807650 2.193276 3.455200 2.713671 1.093479 2.873377 4.172804 5.150487 5.059738 4.125018 4.391919 6.562868 5.616565 5.412531 6.352006 6.079022 7.435119 7.274804 8.771677 8.633125 9.308721 2.517127 3.745078 2.953618 0.000000 6.350306 5.002644 3.372406 4.735297 2.781049 2.201431 2.728079 3.472583 1.091818 2.817130 4.037691 4.803806 4.459575 2.849563 3.862498 6.248179 4.789485 4.030569 5.552970 4.893438 7.250972 6.855984 8.581928 8.248147 9.025204 3.746580 4.334081 3.723564 1.784087 0.000000 5.560230 5.852148 4.846326 4.925365 3.428583 2.146695 2.673594 2.724399 1.091050 3.971720 4.606046 5.749605 5.757738 3.464422 3.246238 7.094527 4.325031 4.490263 7.008862 4.881208 8.189577 7.512801 9.460915 8.878749 9.770814 3.135952 3.699732 2.464893 1.764545 1.759838 0.000000 8.403175 6.715327 2.041142 3.793385 2.084926 3.361519 4.495542 4.025939 3.725197 1.097045 2.685065 2.735305 2.570177 4.651839 5.736848 3.998428 6.837501 5.965582 3.816069 6.968533 4.413647 5.166378 5.782334 6.371636 6.637886 3.645264 4.362185 4.998597 3.461866 3.800209 4.794285 0.000000 7.813905 5.997395 2.029731 4.369461 2.097343 2.718774 3.811103 3.760743 2.388036 1.082440 3.316067 3.692658 3.217483 3.891666 5.123885 5.155237 6.193713 5.233240 4.374682 6.274486 5.833927 6.133230 7.222776 7.463397 7.942263 3.553118 4.451086 4.476025 2.181228 2.196860 3.460656 1.785081 0.000000 5.603436 2.842563 2.634449 3.655287 2.608355 2.717511 2.160416 4.205115 3.100480 2.974204 3.018303 3.368550 3.054707 1.082373 3.394853 4.578259 3.844490 2.139562 3.916476 3.400905 5.747415 4.927069 6.937001 6.271335 7.163891 4.805324 4.514980 4.745767 3.961810 2.572322 3.705384 4.006881 3.215580 0.000000 2.832206 5.607410 6.054127 3.674273 4.012831 2.806197 2.162487 2.567582 3.686903 5.336491 4.241926 5.619382 6.269286 3.398962 1.079718 6.447334 2.135561 3.847629 7.555303 3.397578 7.751584 6.245246 8.710561 7.398981 8.558494 3.639148 2.481769 2.232505 4.463944 4.345767 3.350976 6.030632 5.509696 4.306158 0.000000 8.803040 4.553672 2.523501 5.332627 4.532453 5.609545 5.540195 6.935511 5.986935 3.939161 4.367987 3.284082 2.112300 4.539547 6.765420 3.918485 7.107140 5.067657 1.094076 6.389106 4.337015 4.717757 5.376556 5.685551 5.975719 7.165367 7.065984 7.779287 6.398679 5.334090 6.890248 4.357651 4.488380 3.597911 7.613934 0.000000 9.929645 6.207730 2.720950 5.585665 4.766775 6.111011 6.417589 7.225003 6.535023 3.915290 4.535094 3.226027 2.139080 5.702755 7.689195 3.671352 8.250016 6.464319 1.094208 7.735397 3.545018 4.821185 4.604749 5.643274 5.557984 7.215197 7.316870 8.189111 6.686674 6.042506 7.559690 3.869674 4.569770 4.761309 8.385537 1.761467 0.000000 9.031815 5.383977 3.295989 4.914005 4.794442 6.055860 6.009738 7.137352 6.799097 4.450737 4.135494 2.727059 2.147184 5.212147 7.103223 2.666166 7.455095 5.707224 1.087532 6.854487 2.813258 3.456415 3.666490 4.176886 4.270679 7.345942 7.013059 8.091795 7.175218 6.380910 7.730160 4.575153 5.294111 4.476589 7.855108 1.782428 1.778445 0.000000 2.865741 2.870978 6.833659 5.617893 6.069963 5.439919 3.900238 6.252502 6.042732 7.029132 5.940278 6.551810 6.785906 3.410561 3.415531 7.092836 2.158603 2.160845 7.387082 1.080613 8.460741 6.517428 9.210160 7.462840 8.769484 7.291037 6.156766 6.244538 7.126284 5.875227 5.870892 7.976571 7.288244 4.293066 4.287589 6.992947 8.436255 7.437633 0.000000 9.879458 7.604589 4.074796 4.588308 4.761395 6.221339 6.705452 6.769515 7.157108 4.458042 3.931151 2.686737 2.987860 6.490578 7.725879 2.149914 8.440167 7.337283 3.127283 8.291751 1.084774 3.392686 2.150298 3.862370 3.395151 6.647319 6.483271 7.854017 7.203568 7.121624 8.161503 3.922865 5.453735 5.898375 8.141460 4.220182 3.049007 2.907402 9.056180 0.000000 6.200197 5.120768 4.807216 2.477639 4.201818 4.915750 4.443140 5.424312 6.301647 5.046213 2.901483 2.731586 3.774209 4.265728 4.855555 2.149298 5.074981 4.517374 4.406833 4.936760 3.390384 1.081188 3.870844 2.150666 3.399890 5.990232 4.778523 6.244514 6.910342 6.392191 6.911934 5.313664 6.012428 4.387559 5.370448 4.893227 5.317698 3.951448 5.503912 4.285050 0.000000 11.087498 9.023704 6.403160 6.056779 6.898986 8.260052 8.523839 8.653920 9.378536 6.836791 5.795760 4.644166 5.159736 8.289141 9.328210 3.410490 9.852576 8.883375 4.969974 9.666041 2.149436 3.874062 1.084387 3.395494 2.153861 8.619685 8.134241 9.716165 9.505810 9.387250 10.317822 6.337922 7.869756 7.845771 9.712581 5.974062 4.959030 4.269845 10.271279 2.473085 4.955166 0.000000 7.974833 7.049032 6.889135 4.657773 6.520546 7.321505 6.879471 7.642325 8.738473 7.231009 5.147060 4.664950 5.647633 6.683578 7.125691 3.403375 7.172450 6.734662 5.856833 6.992918 3.862032 2.145245 3.393631 1.084371 2.152522 8.119767 6.847141 8.462653 9.281987 8.841939 9.355414 7.279347 8.263973 6.776648 7.534306 6.463216 6.599522 5.035026 7.321990 4.946717 2.471693 4.293797 0.000000 10.294804 8.800578 7.521760 6.088909 7.592735 8.707260 8.599599 9.017207 10.035137 7.943858 6.261315 5.378463 6.182304 8.372308 9.091487 3.894021 9.340993 8.646906 6.088589 9.142314 3.396827 3.401979 2.153531 2.154959 1.084274 9.236726 8.288100 9.975356 10.377342 10.101392 10.821140 7.689279 9.021751 8.200646 9.469502 6.913104 6.468783 5.173124 9.558140 4.292442 4.295137 2.484807 2.482425 0.000000 C20H19Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6324,-2.1171,-1.2922;-1.7172,-1.232,3.1991;1.3755,2.301,1.3784;.4969,-.0577,-1.725;.1745,1.9304,-.6329;-1.2926,1.9675,-.9274;-1.9369,.7048,-.3239;-1.4892,2.0917,-2.4492;-1.9583,3.1827,-.2527;.8858,2.8897,.1629;.8954,.774,-.924;2.0936,.5599,-.0643;2.1595,1.2148,1.1272;-1.5922,.3385,.9815;-2.8789,-.0535,-1.0161;3.0402,-.5327,-.403;-3.4542,-1.1621,-.4013;-2.179,-.7751,1.5635;2.9851,.8524,2.3172;-3.1206,-1.5477,.8907;4.4164,-.2707,-.4413;2.5966,-1.8338,-.6786;5.3306,-1.2814,-.7306;3.5107,-2.8429,-.9695;4.8791,-2.5729,-.9953;-.9482,2.9723,-2.8021;-1.1003,1.2154,-2.9636;-2.5447,2.2253,-2.6981;-1.5762,4.1252,-.6544;-1.8359,3.1737,.8322;-3.0284,3.1416,-.4615;1.7638,3.2565,-.383;.2579,3.7216,.455;-.8519,.9029,1.5337;-3.1565,.1842,-2.0321;2.337,.8414,3.1987;3.7584,1.6062,2.4932;3.455,-.1212,2.1984;-3.569,-2.416,1.3521;4.7681,.7374,-.2494;1.5362,-2.0445,-.6709;6.3914,-1.0581,-.7565;3.1522,-3.845,-1.1769;5.5867,-3.3619,-1.2243; 0.2578387 0.1283770 0.1197339 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= 680 RedAO= T EigKep= 1.40D-06 NBF= 680 NBsUse= 675 1.00D-06 EigRej= 9.92D-07 NBFU= 675 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= 691 690 691 691 691 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1899.52967303642 -1899.52967304 1 1.893132720764e+03 -9.480608815834e+03 3.180361348167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773860578 LenY= 3773362848 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 4.5702 271.29 0.0045 0.000 92 99 0.18907 94 99 -0.28404 95 99 -0.20064 97 99 0.52797 98 99 -0.13449 -1899.36171963 2 Singlet-A 4.6046 269.26 0.0788 0.000 98 99 0.66800 3 Singlet-A 4.8590 255.16 0.0369 0.000 96 99 0.10929 96 100 0.12755 96 101 0.10146 98 100 0.64658 4 Singlet-A 4.9318 251.40 0.0056 0.000 93 101 -0.10941 95 99 0.18139 95 100 0.17475 95 101 -0.19677 96 99 0.24159 96 100 0.31303 96 101 0.24556 97 100 -0.16073 97 101 0.15445 98 100 -0.26050 98 101 -0.17882 5 Singlet-A 4.9573 250.11 0.0014 0.000 92 99 -0.13332 94 99 0.16782 95 99 0.37135 95 100 -0.12253 96 99 -0.17115 97 99 0.27583 97 102 -0.12495 97 103 -0.10814 98 102 -0.27234 98 103 0.22001 6 Singlet-A 4.9955 248.19 0.0046 0.000 98 101 0.66985 7 Singlet-A 5.0215 246.91 0.0264 0.000 94 99 0.42325 95 99 -0.19376 96 99 0.45567 96 100 -0.13941 97 99 0.13259 8 Singlet-A 5.1744 239.61 0.0136 0.000 94 99 -0.36587 95 99 0.32214 95 100 -0.11492 96 99 0.40340 96 100 -0.19968 97 100 0.12644 9 Singlet-A 5.2068 238.12 0.0382 0.000 94 99 0.20076 95 99 0.26271 97 99 0.26175 97 100 0.19259 97 102 0.14826 97 103 0.15106 98 102 0.42677 98 103 -0.14319 10 Singlet-A 5.3036 233.78 0.1019 0.000 93 99 0.10296 95 100 -0.12356 96 100 0.15901 97 100 0.39969 98 102 -0.34564 98 103 -0.31439 PT63449S 2023-05-31T11:23:56.000 -101.56026 -101.55895 -19.18227 -19.09610 -14.35273 -10.28297 -10.28116 -10.26472 -10.25237 -10.25139 -10.25087 -10.20841 -10.19990 -10.19413 -10.19337 -10.19125 -10.18908 -10.18885 -10.18552 -10.17733 -10.17633 -10.17552 -10.17375 -10.17150 -10.16954 -9.47492 -9.47352 -7.23951 -7.23813 -7.22975 -7.22941 -7.22834 -7.22800 -1.10870 -1.04908 -0.95336 -0.91481 -0.87875 -0.86621 -0.84820 -0.82379 -0.81047 -0.76424 -0.75717 -0.74863 -0.74570 -0.72690 -0.71919 -0.69904 -0.65136 -0.62656 -0.61618 -0.60971 -0.60846 -0.58304 -0.55119 -0.54401 -0.54065 -0.52581 -0.51805 -0.50316 -0.48749 -0.47405 -0.46860 -0.46197 -0.45742 -0.45012 -0.44584 -0.44226 -0.43695 -0.42964 -0.42528 -0.41940 -0.41697 -0.41607 -0.41249 -0.40762 -0.40200 -0.39804 -0.38701 -0.38337 -0.36911 -0.36818 -0.36682 -0.36306 -0.35637 -0.35130 -0.34676 -0.32684 -0.32479 -0.31983 -0.28017 -0.27196 -0.26735 -0.26013 -0.25577 -0.25340 -0.23621 -0.04748 -0.03725 -0.03351 -0.01783 -0.01237 -0.00945 -0.00589 0.00098 0.00699 0.01082 0.01749 0.02088 0.02216 0.02849 0.03483 0.03635 0.03715 0.04177 0.04729 0.04979 0.05385 0.05432 0.05915 0.05998 0.06301 0.06999 0.07425 0.07611 0.08100 0.08370 0.08643 0.08895 0.09090 0.09317 0.09705 0.10266 0.10446 0.10631 0.11043 0.11572 0.11677 0.11840 0.11907 0.12273 0.12590 0.12859 0.13015 0.13336 0.13533 0.13827 0.14100 0.14449 0.14745 0.14847 0.15388 0.15523 0.15828 0.15944 0.16144 0.16870 0.16971 0.17205 0.17261 0.17570 0.17893 0.18058 0.18299 0.18514 0.18637 0.19025 0.19241 0.19580 0.19780 0.20141 0.20299 0.20591 0.20869 0.21031 0.21087 0.21436 0.21506 0.21919 0.22113 0.22491 0.22812 0.22931 0.23147 0.23658 0.23866 0.24293 0.24419 0.24546 0.24839 0.25394 0.25424 0.25464 0.25874 0.26116 0.26308 0.26446 0.27189 0.27572 0.27850 0.28099 0.28444 0.28735 0.28855 0.29243 0.29518 0.29626 0.29813 0.30275 0.30520 0.30879 0.30911 0.31393 0.31807 0.32357 0.32513 0.33005 0.33375 0.33682 0.34177 0.34512 0.34601 0.34763 0.35850 0.36460 0.37215 0.37529 0.37911 0.38297 0.39057 0.39865 0.40010 0.41377 0.41496 0.42147 0.43013 0.43345 0.44636 0.44931 0.45711 0.46228 0.46711 0.47254 0.47709 0.48192 0.48651 0.49009 0.49258 0.49955 0.50806 0.51296 0.51777 0.52351 0.52881 0.53378 0.53703 0.54498 0.55122 0.55317 0.55949 0.55990 0.56435 0.56663 0.57158 0.57473 0.57730 0.58077 0.58709 0.59218 0.59668 0.60002 0.60487 0.61025 0.61309 0.62753 0.62904 0.63255 0.64074 0.64742 0.65296 0.65403 0.65955 0.66363 0.66735 0.67585 0.68239 0.68557 0.68695 0.69017 0.69481 0.70209 0.70666 0.71145 0.71396 0.71448 0.72181 0.72512 0.72826 0.73198 0.73443 0.74072 0.74664 0.75564 0.75694 0.75937 0.76125 0.76736 0.76885 0.77650 0.78102 0.78545 0.79400 0.80015 0.81162 0.81943 0.82449 0.83248 0.83894 0.84437 0.84878 0.85202 0.85772 0.86346 0.86442 0.86858 0.87268 0.87750 0.87993 0.88796 0.89755 0.90057 0.90973 0.91553 0.91930 0.92661 0.93466 0.93539 0.94568 0.94980 0.96013 0.96201 0.97194 0.97518 0.98073 0.98443 0.99474 0.99874 1.00122 1.01952 1.02850 1.03936 1.04706 1.05797 1.06661 1.06768 1.06898 1.07888 1.08650 1.09458 1.09880 1.10931 1.12558 1.13087 1.14328 1.14818 1.14989 1.17049 1.18047 1.19006 1.20642 1.21143 1.22357 1.24019 1.24139 1.25180 1.25629 1.26817 1.27768 1.28302 1.29154 1.30404 1.31773 1.32345 1.33519 1.34134 1.34943 1.36168 1.37282 1.37773 1.38916 1.41759 1.42208 1.43877 1.45462 1.46717 1.47230 1.48539 1.49437 1.50067 1.50375 1.51112 1.51582 1.51938 1.53433 1.53666 1.54123 1.54486 1.55084 1.55992 1.56903 1.57069 1.57748 1.58746 1.59529 1.60151 1.60501 1.60747 1.61266 1.62249 1.62603 1.63123 1.64168 1.64615 1.65450 1.66182 1.66487 1.67201 1.69245 1.69452 1.69867 1.70679 1.71035 1.71992 1.72453 1.73328 1.75001 1.75666 1.76509 1.77561 1.78374 1.78856 1.80165 1.80411 1.80775 1.81963 1.82133 1.82574 1.83683 1.84124 1.85533 1.86615 1.87701 1.88110 1.90612 1.91291 1.91883 1.93020 1.93415 1.93542 1.93968 1.94879 1.95215 1.95776 1.96211 1.97267 1.98814 1.99181 1.99686 2.00226 2.00583 2.01379 2.02774 2.04225 2.04551 2.05690 2.06288 2.06418 2.07718 2.10439 2.10900 2.12286 2.13854 2.15786 2.17021 2.18675 2.18949 2.20580 2.21192 2.22214 2.23015 2.23858 2.25360 2.27633 2.28709 2.29244 2.29917 2.31282 2.32146 2.33738 2.34285 2.36078 2.37934 2.39222 2.40581 2.40888 2.41854 2.42786 2.43698 2.44374 2.45948 2.47493 2.47878 2.49286 2.50618 2.50812 2.51899 2.53386 2.53759 2.54479 2.55187 2.55737 2.56827 2.57735 2.58259 2.59333 2.59927 2.62063 2.63034 2.63379 2.64145 2.65353 2.66555 2.66761 2.68253 2.69700 2.70258 2.70524 2.70635 2.72301 2.73117 2.73569 2.74050 2.75673 2.76199 2.76465 2.76760 2.78325 2.78983 2.80446 2.80935 2.82188 2.82450 2.83020 2.84725 2.85546 2.86462 2.87025 2.87123 2.88593 2.89130 2.91356 2.93470 2.94068 2.94453 2.94829 2.95134 2.96500 2.97508 2.98620 2.99862 3.00950 3.02163 3.03044 3.05922 3.09497 3.10878 3.11427 3.12926 3.14885 3.17737 3.18992 3.20403 3.21418 3.21950 3.23824 3.24641 3.25746 3.29538 3.31155 3.36237 3.37657 3.38256 3.38429 3.40145 3.42301 3.44485 3.45726 3.51015 3.52610 3.54900 3.58959 3.61863 3.63594 3.66766 3.70973 3.73624 3.75502 3.78401 3.79177 3.79896 3.81218 3.82411 3.83568 3.84298 3.85281 3.87741 3.91970 3.99918 4.00511 4.04613 4.06669 4.09893 4.12666 4.15473 4.16821 4.17876 4.22677 4.23302 4.31260 4.40458 4.42950 4.84512 4.85437 4.91644 4.95903 5.11181 5.19526 5.33991 5.44474 5.73972 5.85907 9.78034 9.80247 23.54264 23.61774 23.74649 23.77969 23.85130 23.88323 23.91464 23.95109 23.95915 23.96729 23.97110 23.97768 23.99554 24.05602 24.06667 24.07267 24.10389 24.15437 24.15665 24.20287 25.84271 25.89757 26.11756 26.24908 26.62819 26.72692 35.58285 49.95319 50.06727 215.77190 215.79858 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.440647 0.414369 0.054403 -0.212083 0.224907 -0.068657 -0.254346 -0.455339 -0.615456 0.023535 -0.282588 1.275795 -0.856341 -0.445467 -0.553901 0.852742 0.595898 0.255406 -0.683153 -0.800860 -0.198612 -0.628215 -0.360308 -0.471461 -0.206985 0.146845 0.191373 0.134004 0.162043 0.167272 0.164182 0.165176 0.190867 0.158539 0.138534 0.168147 0.175898 0.183440 0.164257 0.111842 0.161002 0.123115 0.124706 0.124828 -0.00000 1.4011 4.0254 0.9643 4.3700 -157.3128 -148.5999 -169.1127 -3.5074 4.8665 -2.8729 1.0290 9.7419 -10.7709 -3.5074 4.8665 -2.8729 63.8678 21.4287 14.1805 2.7587 12.5924 5.8486 -10.3477 8.7302 -11.6200 15.6490 -8067.2207 -2972.2634 -2283.9813 -11.0243 -10.0311 7.1620 9.1154 113.0172 -14.2595 -1820.4976 -1789.7985 -918.2712 17.9469 -46.7888 27.9217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 APULGAR 2023-05-31T00:00:00.000 0 Electronic spectrum oxaziclomefone CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1899.529673 RMSD=3.544e-09 PG=C01 [X(C20H19Cl2N1O2)] 0 4.4126714633 -1.421366901 2.1715483869 0 2.1979792477 -1.2816188108 -2.7811958701 0 -1.4405267715 2.076231533 -1.8600996084 0 -0.8766018547 0.1336886923 1.5859640314 0 -0.5536242624 2.0284033924 0.3390979547 0 0.8378280287 2.2442926433 0.8469645498 0 1.6772930377 1.0015023887 0.4941330362 0 0.7740309336 2.5356013855 2.357250188 0 1.4971463683 3.4497682846 0.1489143735 0 -1.2064017329 2.8275867133 -0.6582378292 0 -1.2101286465 0.8381092307 0.6454223285 0 -2.2304660798 0.419548301 -0.3567829481 0 -2.1586436525 0.9449963725 -1.6103995649 0 1.5812515221 0.4763492976 -0.799030585 0 2.5563953167 0.4148648326 1.4021328449 0 -3.1220926967 -0.7260998573 -0.0451795918 0 3.3166824463 -0.6835084179 1.0103132544 0 2.3479073091 -0.6226088219 -1.1562400212 0 -2.7464325992 0.3856523277 -2.8636634656 0 3.2310418679 -1.225366563 -0.2656950898 0 -4.5036439288 -0.6040615908 -0.2460439613 0 -2.6188861854 -1.9417580659 0.4390753385 0 -5.3624309043 -1.6701877194 0.0128060863 0 -3.4779647014 -3.006089363 0.6993128762 0 -4.8504815247 -2.8766177704 0.4864550111 0 0.1094544348 3.3863487212 2.5226414801 0 0.3836945499 1.6783878847 2.9017654997 0 1.7598507262 2.8003488996 2.7469401172 0 0.9755374096 4.3827456315 0.379508222 0 1.5531549105 3.322574425 -0.9340223829 0 2.518825292 3.5390590872 0.521190272 0 -2.1894411115 3.1538865832 -0.2967545326 0 -0.6132433157 3.6870314658 -0.9431838038 0 0.8943825698 0.9053778076 -1.5171368266 0 2.644463842 0.7775938373 2.4152776375 0 -1.9657226548 0.3553948282 -3.6295482693 0 -3.5428894154 1.0355001638 -3.2386919336 0 -3.1440420737 -0.6146923856 -2.7089260596 0 3.821016141 -2.0838998079 -0.5530550621 0 -4.9048584342 0.3391545945 -0.6011573279 0 -1.5570816748 -2.0424076915 0.6163002099 0 -6.4286508239 -1.5552790239 -0.1480243833 0 -3.0730009463 -3.9411792898 1.0700845243 0 -5.5154289491 -3.7079037261 0.6925111078 Gaussian 16 31-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C20H19Cl2NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.4127,-1.4214,2.1715;2.198,-1.2816,-2.7812;-1.4405,2.0762,-1.8601;-.8766,.1337,1.586;-.5536,2.0284,.3391;.8378,2.2443,.847;1.6773,1.0015,.4941;.774,2.5356,2.3573;1.4971,3.4498,.1489;-1.2064,2.8276,-.6582;-1.2101,.8381,.6454;-2.2305,.4195,-.3568;-2.1586,.945,-1.6104;1.5813,.4763,-.799;2.5564,.4149,1.4021;-3.1221,-.7261,-.0452;3.3167,-.6835,1.0103;2.3479,-.6226,-1.1562;-2.7464,.3857,-2.8637;3.231,-1.2254,-.2657;-4.5036,-.6041,-.246;-2.6189,-1.9418,.4391;-5.3624,-1.6702,.0128;-3.478,-3.0061,.6993;-4.8505,-2.8766,.4865;.1095,3.3863,2.5226;.3837,1.6784,2.9018;1.7599,2.8003,2.7469;.9755,4.3827,.3795;1.5532,3.3226,-.934;2.5188,3.5391,.5212;-2.1894,3.1539,-.2968;-.6132,3.687,-.9432;.8944,.9054,-1.5171;2.6445,.7776,2.4153;-1.9657,.3554,-3.6295;-3.5429,1.0355,-3.2387;-3.144,-.6147,-2.7089;3.821,-2.0839,-.5531;-4.9049,.3392,-.6012;-1.5571,-2.0424,.6163;-6.4287,-1.5553,-.148;-3.073,-3.9412,1.0701;-5.5154,-3.7079,.6925; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/oxaziclomefone/gauss #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxaziclomefone CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1312 A 1162 A 1162 1693 1312 98 98 2507.6408253763 44 44 44 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 -0.0557515097 0.000000 5.427160 0.000000 7.921320 5.036100 0.000000 5.544143 5.525236 3.995853 0.000000 6.318456 5.316371 2.371783 2.291055 0.000000 5.288770 5.238856 3.542223 2.817807 1.496889 0.000000 4.020735 4.026355 4.051945 2.909910 2.460803 1.540688 0.000000 5.378828 6.557624 4.785533 3.014740 2.468371 1.539446 2.576926 0.000000 6.026549 5.609165 3.814795 4.323908 2.502420 1.541151 2.479039 2.497067 0.000000 7.591790 5.743025 1.436600 3.521689 1.435093 2.604754 3.602532 3.619466 2.889252 0.000000 6.249014 5.277325 2.804224 1.221502 1.393425 2.492408 2.895995 3.122295 3.794288 2.378564 0.000000 7.342527 5.327558 2.372460 2.385148 2.425791 3.767377 4.041449 4.568442 4.830430 2.634052 1.490200 0.000000 7.942606 5.030779 1.362988 3.538162 2.747799 4.087255 4.375690 5.183903 4.768005 2.314632 2.449457 1.361179 0.000000 4.521350 2.720254 3.580033 3.441898 2.874353 2.527371 1.399029 3.854119 3.122002 3.649541 3.163719 3.837708 3.855485 0.000000 2.722041 4.528439 5.420119 3.449395 3.661389 2.570699 1.393351 2.930289 3.450102 4.921889 3.865029 5.099789 5.620319 2.408279 0.000000 7.884792 6.008124 3.738270 2.905528 3.785761 5.029923 5.129286 5.620511 6.230001 4.083430 2.565012 1.484791 2.484091 4.912802 5.970070 0.000000 1.759004 3.998096 6.203747 4.310779 4.773287 3.839716 2.406928 4.317636 4.597466 5.964071 4.789623 5.818638 6.284852 2.762375 1.392115 6.524853 0.000000 3.996929 1.759902 4.704401 4.299899 4.205091 3.809500 2.410641 4.979557 4.360215 4.978450 4.247270 4.763058 4.792979 1.386747 2.768590 5.582658 2.374066 0.000000 8.937083 5.218602 2.360209 4.833108 4.214821 5.483633 5.587792 6.653862 6.039238 3.632993 3.857283 2.559652 1.492994 4.795809 6.805722 3.053026 7.274075 5.466643 0.000000 2.715662 2.719950 5.938538 4.706210 5.027573 4.359360 2.819649 5.202079 5.003517 6.022576 4.981171 5.704569 5.963842 2.429422 2.434575 6.376536 1.388936 1.391515 6.713793 0.000000 9.274342 7.197071 4.378565 4.129887 4.782773 6.151350 6.428816 6.669968 7.252518 4.776811 3.704296 2.495471 3.124112 6.204759 7.321124 1.401401 7.921001 6.911769 3.304430 7.759624 0.000000 7.260515 5.831648 4.776921 2.942514 4.476325 5.444104 5.207972 5.936163 6.789291 5.093708 3.123274 2.521910 3.570087 5.002130 5.767555 1.401979 6.094299 5.380913 4.042424 5.935619 2.410629 0.000000 10.013726 8.069525 5.738011 5.084433 6.075415 7.379850 7.545019 7.800080 8.560740 6.160589 4.892174 3.783226 4.442774 7.313100 8.305750 2.431826 8.791790 7.868507 4.398182 8.609483 1.393249 2.789712 0.000000 8.181746 6.877796 6.044149 4.172702 5.833321 6.798116 6.532960 7.179036 8.169013 6.405835 4.463614 3.795601 4.763030 6.322031 6.972115 2.424720 7.187373 6.562381 4.973314 7.008066 2.777671 1.392315 2.409800 0.000000 9.526977 7.931101 6.454830 5.105153 6.522571 7.662281 7.592873 8.026651 8.968248 6.864954 5.203522 4.294210 5.123234 7.366278 8.156847 2.809749 8.472705 7.719832 5.127643 8.282716 2.412750 2.419964 1.393524 1.394946 0.000000 6.461817 7.367669 4.829831 3.525545 2.655476 2.154696 3.501493 1.092148 2.750326 3.487361 3.429107 4.750602 5.309096 4.654867 4.009087 5.826563 5.397887 5.883586 6.795039 6.227925 6.698483 6.338281 7.861893 7.553633 8.244499 0.000000 5.135597 6.659528 5.114824 2.388677 2.751062 2.179149 2.815718 1.087968 3.457709 4.064811 2.887460 4.363101 5.230772 4.071232 2.926776 5.172677 4.214091 5.061633 6.686481 5.154802 6.245347 5.309029 7.251000 6.458137 7.346999 1.770896 0.000000 5.019105 6.885834 5.656110 3.925535 3.427210 2.183857 2.884060 1.092607 2.690817 4.516042 4.133708 5.587838 6.146815 4.243440 2.851933 6.638158 4.192477 5.224678 7.590535 5.238965 7.731709 6.854718 8.842403 8.083453 9.001902 1.765648 1.782294 0.000000 6.979471 6.600715 4.021594 4.789618 2.807650 2.193276 3.455200 2.713671 1.093479 2.873377 4.172804 5.150487 5.059738 4.125018 4.391919 6.562868 5.616565 5.412531 6.352006 6.079022 7.435119 7.274804 8.771677 8.633125 9.308721 2.517127 3.745078 2.953618 0.000000 6.350306 5.002644 3.372406 4.735297 2.781049 2.201431 2.728079 3.472583 1.091818 2.817130 4.037691 4.803806 4.459575 2.849563 3.862498 6.248179 4.789485 4.030569 5.552970 4.893438 7.250972 6.855984 8.581928 8.248147 9.025204 3.746580 4.334081 3.723564 1.784087 0.000000 5.560230 5.852148 4.846326 4.925365 3.428583 2.146695 2.673594 2.724399 1.091050 3.971720 4.606046 5.749605 5.757738 3.464422 3.246238 7.094527 4.325031 4.490263 7.008862 4.881208 8.189577 7.512801 9.460915 8.878749 9.770814 3.135952 3.699732 2.464893 1.764545 1.759838 0.000000 8.403175 6.715327 2.041142 3.793385 2.084926 3.361519 4.495542 4.025939 3.725197 1.097045 2.685065 2.735305 2.570177 4.651839 5.736848 3.998428 6.837501 5.965582 3.816069 6.968533 4.413647 5.166378 5.782334 6.371636 6.637886 3.645264 4.362185 4.998597 3.461866 3.800209 4.794285 0.000000 7.813905 5.997395 2.029731 4.369461 2.097343 2.718774 3.811103 3.760743 2.388036 1.082440 3.316067 3.692658 3.217483 3.891666 5.123885 5.155237 6.193713 5.233240 4.374682 6.274486 5.833927 6.133230 7.222776 7.463397 7.942263 3.553118 4.451086 4.476025 2.181228 2.196860 3.460656 1.785081 0.000000 5.603436 2.842563 2.634449 3.655287 2.608355 2.717511 2.160416 4.205115 3.100480 2.974204 3.018303 3.368550 3.054707 1.082373 3.394853 4.578259 3.844490 2.139562 3.916476 3.400905 5.747415 4.927069 6.937001 6.271335 7.163891 4.805324 4.514980 4.745767 3.961810 2.572322 3.705384 4.006881 3.215580 0.000000 2.832206 5.607410 6.054127 3.674273 4.012831 2.806197 2.162487 2.567582 3.686903 5.336491 4.241926 5.619382 6.269286 3.398962 1.079718 6.447334 2.135561 3.847629 7.555303 3.397578 7.751584 6.245246 8.710561 7.398981 8.558494 3.639148 2.481769 2.232505 4.463944 4.345767 3.350976 6.030632 5.509696 4.306158 0.000000 8.803040 4.553672 2.523501 5.332627 4.532453 5.609545 5.540195 6.935511 5.986935 3.939161 4.367987 3.284082 2.112300 4.539547 6.765420 3.918485 7.107140 5.067657 1.094076 6.389106 4.337015 4.717757 5.376556 5.685551 5.975719 7.165367 7.065984 7.779287 6.398679 5.334090 6.890248 4.357651 4.488380 3.597911 7.613934 0.000000 9.929645 6.207730 2.720950 5.585665 4.766775 6.111011 6.417589 7.225003 6.535023 3.915290 4.535094 3.226027 2.139080 5.702755 7.689195 3.671352 8.250016 6.464319 1.094208 7.735397 3.545018 4.821185 4.604749 5.643274 5.557984 7.215197 7.316870 8.189111 6.686674 6.042506 7.559690 3.869674 4.569770 4.761309 8.385537 1.761467 0.000000 9.031815 5.383977 3.295989 4.914005 4.794442 6.055860 6.009738 7.137352 6.799097 4.450737 4.135494 2.727059 2.147184 5.212147 7.103223 2.666166 7.455095 5.707224 1.087532 6.854487 2.813258 3.456415 3.666490 4.176886 4.270679 7.345942 7.013059 8.091795 7.175218 6.380910 7.730160 4.575153 5.294111 4.476589 7.855108 1.782428 1.778445 0.000000 2.865741 2.870978 6.833659 5.617893 6.069963 5.439919 3.900238 6.252502 6.042732 7.029132 5.940278 6.551810 6.785906 3.410561 3.415531 7.092836 2.158603 2.160845 7.387082 1.080613 8.460741 6.517428 9.210160 7.462840 8.769484 7.291037 6.156766 6.244538 7.126284 5.875227 5.870892 7.976571 7.288244 4.293066 4.287589 6.992947 8.436255 7.437633 0.000000 9.879458 7.604589 4.074796 4.588308 4.761395 6.221339 6.705452 6.769515 7.157108 4.458042 3.931151 2.686737 2.987860 6.490578 7.725879 2.149914 8.440167 7.337283 3.127283 8.291751 1.084774 3.392686 2.150298 3.862370 3.395151 6.647319 6.483271 7.854017 7.203568 7.121624 8.161503 3.922865 5.453735 5.898375 8.141460 4.220182 3.049007 2.907402 9.056180 0.000000 6.200197 5.120768 4.807216 2.477639 4.201818 4.915750 4.443140 5.424312 6.301647 5.046213 2.901483 2.731586 3.774209 4.265728 4.855555 2.149298 5.074981 4.517374 4.406833 4.936760 3.390384 1.081188 3.870844 2.150666 3.399890 5.990232 4.778523 6.244514 6.910342 6.392191 6.911934 5.313664 6.012428 4.387559 5.370448 4.893227 5.317698 3.951448 5.503912 4.285050 0.000000 11.087498 9.023704 6.403160 6.056779 6.898986 8.260052 8.523839 8.653920 9.378536 6.836791 5.795760 4.644166 5.159736 8.289141 9.328210 3.410490 9.852576 8.883375 4.969974 9.666041 2.149436 3.874062 1.084387 3.395494 2.153861 8.619685 8.134241 9.716165 9.505810 9.387250 10.317822 6.337922 7.869756 7.845771 9.712581 5.974062 4.959030 4.269845 10.271279 2.473085 4.955166 0.000000 7.974833 7.049032 6.889135 4.657773 6.520546 7.321505 6.879471 7.642325 8.738473 7.231009 5.147060 4.664950 5.647633 6.683578 7.125691 3.403375 7.172450 6.734662 5.856833 6.992918 3.862032 2.145245 3.393631 1.084371 2.152522 8.119767 6.847141 8.462653 9.281987 8.841939 9.355414 7.279347 8.263973 6.776648 7.534306 6.463216 6.599522 5.035026 7.321990 4.946717 2.471693 4.293797 0.000000 10.294804 8.800578 7.521760 6.088909 7.592735 8.707260 8.599599 9.017207 10.035137 7.943858 6.261315 5.378463 6.182304 8.372308 9.091487 3.894021 9.340993 8.646906 6.088589 9.142314 3.396827 3.401979 2.153531 2.154959 1.084274 9.236726 8.288100 9.975356 10.377342 10.101392 10.821140 7.689279 9.021751 8.200646 9.469502 6.913104 6.468783 5.173124 9.558140 4.292442 4.295137 2.484807 2.482425 0.000000 C20H19Cl2NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.1254999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;5;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.6324,-2.1171,-1.2922;-1.7172,-1.232,3.1991;1.3755,2.301,1.3784;.4969,-.0577,-1.725;.1745,1.9304,-.6329;-1.2926,1.9675,-.9274;-1.9369,.7048,-.3239;-1.4892,2.0917,-2.4492;-1.9583,3.1827,-.2527;.8858,2.8897,.1629;.8954,.774,-.924;2.0936,.5599,-.0643;2.1595,1.2148,1.1272;-1.5922,.3385,.9815;-2.8789,-.0535,-1.0161;3.0402,-.5327,-.403;-3.4542,-1.1621,-.4013;-2.179,-.7751,1.5635;2.9851,.8524,2.3172;-3.1206,-1.5477,.8907;4.4164,-.2707,-.4413;2.5966,-1.8338,-.6786;5.3306,-1.2814,-.7306;3.5107,-2.8429,-.9695;4.8791,-2.5729,-.9953;-.9482,2.9723,-2.8021;-1.1003,1.2154,-2.9636;-2.5447,2.2253,-2.6981;-1.5762,4.1252,-.6544;-1.8359,3.1737,.8322;-3.0284,3.1416,-.4615;1.7638,3.2565,-.383;.2579,3.7216,.455;-.8519,.9029,1.5337;-3.1565,.1842,-2.0321;2.337,.8414,3.1987;3.7584,1.6062,2.4932;3.455,-.1212,2.1984;-3.569,-2.416,1.3521;4.7681,.7374,-.2494;1.5362,-2.0445,-.6709;6.3914,-1.0581,-.7565;3.1522,-3.845,-1.1769;5.5867,-3.3619,-1.2243; 0.2578387 0.1283770 0.1197339 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= 1162 RedAO= T EigKep= 1.09D-06 NBF= 1162 NBsUse= 1155 1.00D-06 EigRej= 9.51D-07 NBFU= 1155 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= 1276 1276 1276 1276 1276 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1899.53489629301 -1899.60682252952 -0.071926236510 -1899.60662755541 0.000194974113 -1899.60724007814 -0.000612522730 -1899.60727107070 -0.000030992560 -1899.60727859345 -0.000007522748 -1899.60727981470 -0.000001221250 -1899.60727986469 -0.000000049993 -1899.60727988373 -0.000000019043 -1899.60727988448 -0.000000000740 -1899.60727988482 -0.000000000340 -1899.60727988522 -0.000000000401 -1899.60727988492 0.000000000296 -1899.60727988 13 1.892811454609e+03 -9.480735342844e+03 3.180731534484e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771398010 LenY= 3769675354 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. PT63143.700S 2023-05-31T12:29:50.000 -101.55839 -101.55700 -19.18191 -19.09499 -14.35124 -10.28002 -10.27850 -10.26293 -10.25059 -10.24931 -10.24887 -10.20680 -10.19787 -10.19231 -10.19154 -10.18941 -10.18779 -10.18722 -10.18413 -10.17596 -10.17498 -10.17415 -10.17248 -10.17019 -10.16779 -9.47317 -9.47171 -7.23703 -7.23560 -7.22840 -7.22804 -7.22694 -7.22657 -1.10537 -1.04541 -0.95070 -0.91184 -0.87555 -0.86446 -0.84591 -0.82182 -0.80842 -0.76262 -0.75521 -0.74719 -0.74378 -0.72532 -0.71763 -0.69750 -0.64946 -0.62457 -0.61452 -0.60789 -0.60704 -0.58118 -0.54921 -0.54240 -0.53900 -0.52422 -0.51653 -0.50100 -0.48601 -0.47279 -0.46743 -0.46001 -0.45611 -0.44902 -0.44386 -0.44125 -0.43620 -0.42849 -0.42406 -0.41841 -0.41605 -0.41501 -0.41151 -0.40663 -0.40068 -0.39700 -0.38611 -0.38202 -0.36832 -0.36764 -0.36641 -0.36213 -0.35549 -0.34997 -0.34561 -0.32606 -0.32439 -0.31902 -0.27967 -0.27158 -0.26675 -0.25977 -0.25524 -0.25316 -0.23585 -0.04713 -0.03792 -0.03472 -0.01819 -0.01282 -0.01070 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0.77562 0.78454 0.78718 0.78949 0.79738 0.80226 0.80710 0.80896 0.81658 0.82080 0.82210 0.82859 0.82951 0.83489 0.83923 0.84677 0.84837 0.85699 0.85893 0.86563 0.87278 0.87577 0.88229 0.89046 0.89957 0.90531 0.90873 0.91212 0.91734 0.92020 0.92553 0.92843 0.93530 0.93645 0.94694 0.95628 0.96366 0.96713 0.97762 0.98181 0.98563 0.99693 1.00179 1.00567 1.00742 1.01156 1.01519 1.01742 1.02678 1.03006 1.03121 1.03834 1.04931 1.05430 1.06326 1.06619 1.06855 1.07371 1.08353 1.08601 1.09209 1.09438 1.10174 1.10370 1.10979 1.11621 1.11845 1.12208 1.12745 1.12900 1.13122 1.13360 1.14184 1.14677 1.14771 1.15580 1.15831 1.16017 1.16658 1.17233 1.17369 1.17495 1.18319 1.18693 1.18954 1.19177 1.19415 1.19931 1.20199 1.20449 1.20564 1.20688 1.21465 1.21895 1.22403 1.22660 1.23093 1.23535 1.23746 1.24232 1.24558 1.24974 1.25337 1.25717 1.26055 1.26704 1.26987 1.27663 1.27754 1.28290 1.28614 1.28698 1.29233 1.29483 1.29896 1.30329 1.30839 1.31116 1.31566 1.31902 1.32552 1.32967 1.33245 1.33676 1.34654 1.34671 1.35038 1.35272 1.35883 1.36062 1.36395 1.36426 1.36790 1.37794 1.38065 1.38498 1.38754 1.39078 1.39816 1.40257 1.40575 1.40761 1.41442 1.42156 1.42276 1.42320 1.43201 1.43282 1.43879 1.44106 1.44566 1.45062 1.45877 1.46050 1.46473 1.47166 1.47469 1.48237 1.48665 1.49045 1.49687 1.50320 1.51184 1.51642 1.52177 1.52806 1.53256 1.53652 1.54297 1.54538 1.55320 1.55958 1.56593 1.56791 1.57165 1.57755 1.58123 1.58795 1.59296 1.60246 1.61865 1.61947 1.62591 1.62952 1.63562 1.63981 1.64262 1.64778 1.65720 1.66257 1.67363 1.67975 1.68626 1.68927 1.69885 1.70432 1.71681 1.71836 1.72195 1.73558 1.74569 1.75258 1.75847 1.76257 1.76897 1.78144 1.78633 1.78938 1.80452 1.81044 1.81395 1.82281 1.83111 1.84640 1.84975 1.85833 1.86778 1.87064 1.87614 1.88713 1.90651 1.91004 1.91347 1.91972 1.93157 1.93892 1.94508 1.94941 1.96400 1.96522 1.96594 1.97752 1.98818 1.99156 1.99612 2.00440 2.01678 2.02133 2.02804 2.03564 2.03989 2.04775 2.05486 2.05995 2.06417 2.07563 2.07772 2.08361 2.09374 2.10476 2.10507 2.11456 2.12079 2.12501 2.12966 2.13039 2.14210 2.14478 2.15074 2.15823 2.15884 2.16618 2.17876 2.18825 2.19327 2.19766 2.20350 2.20904 2.22077 2.22384 2.23150 2.23499 2.23652 2.24769 2.26167 2.26709 2.27362 2.28343 2.29583 2.31490 2.32515 2.33518 2.33779 2.34493 2.34949 2.36177 2.37140 2.37927 2.38840 2.39542 2.41006 2.41968 2.42087 2.43307 2.43763 2.45084 2.46230 2.46492 2.46975 2.48840 2.49739 2.50512 2.54457 2.55106 2.55621 2.57030 2.58008 2.59163 2.59863 2.60688 2.61515 2.62509 2.64043 2.65254 2.66460 2.67263 2.68129 2.70741 2.72012 2.72719 2.74118 2.75368 2.76661 2.78102 2.78570 2.78951 2.80089 2.80566 2.81062 2.81282 2.82052 2.82574 2.83120 2.83945 2.84487 2.85085 2.85349 2.86269 2.87105 2.87764 2.88376 2.89137 2.89459 2.89850 2.90108 2.90735 2.91455 2.92091 2.92604 2.92700 2.93452 2.93648 2.94139 2.95198 2.95685 2.96110 2.96461 2.97083 2.97815 2.98367 2.98931 2.99692 3.00431 3.01371 3.01742 3.02239 3.02697 3.03714 3.04415 3.05437 3.05912 3.07628 3.08250 3.09285 3.09743 3.10461 3.11422 3.11737 3.12414 3.13392 3.14244 3.15196 3.16232 3.16763 3.16983 3.17919 3.18558 3.19003 3.20458 3.21083 3.21474 3.21864 3.22559 3.24251 3.24442 3.24584 3.25521 3.26066 3.26377 3.26646 3.26791 3.27751 3.28463 3.28866 3.29657 3.30214 3.30802 3.31860 3.32236 3.32442 3.33597 3.34240 3.34845 3.35283 3.36154 3.36758 3.37041 3.37266 3.38133 3.39279 3.39953 3.40213 3.41233 3.41746 3.42497 3.42891 3.43294 3.45506 3.45874 3.47376 3.48082 3.49086 3.49647 3.50533 3.50803 3.51665 3.51919 3.53649 3.54497 3.55586 3.55990 3.56766 3.57712 3.58647 3.59382 3.60015 3.60677 3.62097 3.63972 3.64374 3.65410 3.66107 3.66200 3.67829 3.67965 3.68339 3.69433 3.70347 3.71115 3.71562 3.72494 3.74018 3.74523 3.75005 3.77622 3.77788 3.78403 3.78987 3.80444 3.80828 3.81427 3.82039 3.82724 3.83263 3.84251 3.85832 3.86377 3.87519 3.88534 3.89335 3.91101 3.91533 3.91818 3.92519 3.93916 3.96463 3.97092 3.97495 3.98586 4.00139 4.01547 4.02331 4.03816 4.04706 4.06857 4.07696 4.11995 4.12088 4.13490 4.14786 4.15293 4.17333 4.17578 4.17785 4.19714 4.21077 4.22121 4.22778 4.24146 4.25075 4.27056 4.27590 4.27957 4.28681 4.29678 4.30917 4.31500 4.32133 4.32877 4.33789 4.34162 4.35143 4.35714 4.36190 4.36520 4.37437 4.37626 4.38388 4.38807 4.39269 4.39888 4.40272 4.41805 4.42457 4.42678 4.43704 4.44520 4.44634 4.44996 4.46732 4.47700 4.48284 4.49030 4.49977 4.51173 4.51779 4.52586 4.53260 4.54573 4.55468 4.56968 4.57617 4.58124 4.58291 4.59647 4.60683 4.61006 4.61464 4.62918 4.63017 4.64893 4.65378 4.67420 4.67557 4.68936 4.69345 4.72259 4.72359 4.73100 4.74217 4.74922 4.76332 4.77849 4.78564 4.79428 4.82600 4.84496 4.85331 4.86958 4.90130 4.91173 4.93078 4.93984 4.94712 4.99390 5.02171 5.02326 5.03292 5.06329 5.12812 5.16356 5.16640 5.18692 5.20419 5.20805 5.21233 5.21748 5.23272 5.25293 5.26887 5.27643 5.28426 5.31160 5.34955 5.35919 5.36733 5.41309 5.45629 5.47757 5.48241 5.49690 5.50676 5.51193 5.53331 5.58461 5.59449 5.62029 5.62715 5.67363 5.74471 5.76544 5.77466 5.79777 5.81054 5.81381 5.82087 5.83572 5.83998 5.84812 5.88115 5.89059 5.90705 5.92810 5.93327 5.94655 5.95159 5.95651 5.97123 5.98956 5.99421 6.01059 6.02557 6.06303 6.09143 6.13810 6.25571 6.34787 6.40411 6.52147 6.53910 6.63871 6.78838 6.82134 6.93176 7.09834 7.10756 7.11701 7.13903 7.15702 7.16774 7.18064 7.18709 7.19892 7.22125 7.23536 7.24686 7.26705 7.27500 7.28314 7.29694 7.30811 7.31424 7.31923 7.32044 7.33085 7.33560 7.34361 7.36718 7.38473 7.39408 7.40025 7.41537 7.42573 7.44761 7.44793 7.45644 7.45865 7.46656 7.47010 7.47871 7.49534 7.50520 7.52327 7.55138 7.56620 7.58697 7.60709 7.62465 7.63453 7.64683 7.65364 7.67268 7.69283 7.70561 7.71552 7.74702 7.75507 7.77281 7.80051 7.81903 7.85133 7.86394 7.86579 7.87305 7.89185 7.91279 7.91824 7.93540 7.95399 7.96569 7.98115 7.99295 7.99679 8.00851 8.05789 8.06353 8.08290 8.08951 8.10131 8.11254 8.15910 8.21874 8.24184 8.25616 8.27982 8.28652 8.29258 8.29494 8.31664 8.36844 8.41701 8.41932 8.42593 8.44888 8.48209 8.50159 8.53246 8.59384 8.69478 8.72938 8.88457 8.91321 9.36645 9.39265 10.03888 10.06462 10.62862 10.70899 10.98181 11.34848 11.40138 14.46055 14.50977 14.52308 14.55323 14.58621 14.73052 14.89254 14.96091 15.14582 15.15608 24.01900 24.02253 24.34171 24.38044 24.42637 24.44155 24.49926 24.60417 24.92467 24.95169 24.97026 25.00309 25.21007 25.36511 25.37007 25.39697 25.41504 25.57126 25.78937 25.80235 26.05639 26.14789 26.95388 27.22270 28.21395 28.28152 36.15427 50.28989 50.51935 216.05304 216.07529 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.362643 -0.512184 -0.690120 -0.725954 -0.273022 -0.022028 0.987163 -0.281272 -0.504577 0.268213 0.452201 0.707987 -0.095046 -0.396108 -0.515604 0.770195 0.732499 0.562577 -0.388269 -0.997683 -0.314703 -0.208965 -0.326397 -0.468864 -0.399469 0.140635 0.187776 0.160253 0.168873 0.191441 0.160414 0.153124 0.191255 0.162563 0.148233 0.151668 0.157587 0.180099 0.162360 0.129181 0.165491 0.130700 0.129304 0.131116 -0.00000 1.3568 4.0267 0.9940 4.3639 -157.4034 -148.5431 -168.5193 -3.4252 4.7133 -2.6931 0.7519 9.6122 -10.3641 -3.4252 4.7133 -2.6931 59.3363 21.9029 14.0899 1.9740 13.5888 6.8765 -10.0122 8.8752 -10.6917 15.2625 -8077.1412 -2973.8369 -2279.9351 -7.5928 -11.3642 11.5312 9.3505 109.6339 -12.5283 -1823.1497 -1785.1834 -915.8739 15.8916 -44.7430 28.2341 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS25 APULGAR 2023-05-31T00:00:00.000 0 Single Point oxaziclomefone CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1899.6072799 RMSD=3.680e-09 Dipole=-0.5974922,1.4754731,-0.6431635 Quadrupole=-1.09866,7.9093532,-6.8106932,1.9661492,4.2270774,1.1590736 PG=C01 [X(C20H19Cl2N1O2)] 0 4.4126714633 -1.421366901 2.1715483869 0 2.1979792477 -1.2816188108 -2.7811958701 0 -1.4405267715 2.076231533 -1.8600996084 0 -0.8766018547 0.1336886923 1.5859640314 0 -0.5536242624 2.0284033924 0.3390979547 0 0.8378280287 2.2442926433 0.8469645498 0 1.6772930377 1.0015023887 0.4941330362 0 0.7740309336 2.5356013855 2.357250188 0 1.4971463683 3.4497682846 0.1489143735 0 -1.2064017329 2.8275867133 -0.6582378292 0 -1.2101286465 0.8381092307 0.6454223285 0 -2.2304660798 0.419548301 -0.3567829481 0 -2.1586436525 0.9449963725 -1.6103995649 0 1.5812515221 0.4763492976 -0.799030585 0 2.5563953167 0.4148648326 1.4021328449 0 -3.1220926967 -0.7260998573 -0.0451795918 0 3.3166824463 -0.6835084179 1.0103132544 0 2.3479073091 -0.6226088219 -1.1562400212 0 -2.7464325992 0.3856523277 -2.8636634656 0 3.2310418679 -1.225366563 -0.2656950898 0 -4.5036439288 -0.6040615908 -0.2460439613 0 -2.6188861854 -1.9417580659 0.4390753385 0 -5.3624309043 -1.6701877194 0.0128060863 0 -3.4779647014 -3.006089363 0.6993128762 0 -4.8504815247 -2.8766177704 0.4864550111 0 0.1094544348 3.3863487212 2.5226414801 0 0.3836945499 1.6783878847 2.9017654997 0 1.7598507262 2.8003488996 2.7469401172 0 0.9755374096 4.3827456315 0.379508222 0 1.5531549105 3.322574425 -0.9340223829 0 2.518825292 3.5390590872 0.521190272 0 -2.1894411115 3.1538865832 -0.2967545326 0 -0.6132433157 3.6870314658 -0.9431838038 0 0.8943825698 0.9053778076 -1.5171368266 0 2.644463842 0.7775938373 2.4152776375 0 -1.9657226548 0.3553948282 -3.6295482693 0 -3.5428894154 1.0355001638 -3.2386919336 0 -3.1440420737 -0.6146923856 -2.7089260596 0 3.821016141 -2.0838998079 -0.5530550621 0 -4.9048584342 0.3391545945 -0.6011573279 0 -1.5570816748 -2.0424076915 0.6163002099 0 -6.4286508239 -1.5552790239 -0.1480243833 0 -3.0730009463 -3.9411792898 1.0700845243 0 -5.5154289491 -3.7079037261 0.6925111078