Gaussian 16 GINC-BELVIS19 APULGAR Optimization oxaziclomefone CONF22 water 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 scrf=(smd,Solvent=Water) 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:2.4033,-1.6002,-2.9806;4.7996,-1.277,1.8122;-2.3518,2.7859,-.794;-.5312,-.1426,1.1596;-.3665,1.8038,-.013;1.0159,2.0671,.4399;1.8804,.8467,.127;1.0033,2.4418,1.9229;1.6345,3.2405,-.3266;-.9973,2.518,-1.0956;-1.0249,.6888,.4037;-2.4217,.5758,-.0443;-3.0557,1.6729,-.5022;2.8269,.3751,1.0261;1.7658,.2359,-1.1195;-3.1186,-.6995,.2353;2.5733,-.8408,-1.4342;3.6281,-.7008,.6763;-4.5147,1.8324,-.7113;3.5181,-1.3345,-.548;-3.1337,-1.7088,-.7238;-3.7536,-.9183,1.4557;-3.7815,-2.9113,-.4731;-4.4035,-2.1185,1.7072;-4.4186,-3.118,.7427;1.992,2.7586,2.2534;.3314,3.2861,2.0727;.6768,1.6279,2.5667;1.6541,3.0791,-1.405;2.6659,3.357,.0042;1.118,4.1785,-.1187;-.5262,3.4791,-1.2592;-.9633,1.9382,-2.0265;2.9455,.8283,1.9998;1.0437,.589,-1.8448;-4.8842,2.6889,-.1438;-5.0665,.9512,-.3975;-4.7318,2.0239,-1.7637;4.1425,-2.1792,-.8028;-2.6395,-1.5495,-1.6742;-3.7469,-.1401,2.2088;-3.7894,-3.6861,-1.2289;-4.8974,-2.2744,2.6575;-4.9247,-4.0544,.9385; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5106912/Gau-11010.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5106912/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/oxaziclomefone/gaussian #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxaziclomefone CONF22 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 1.7312 1.7305 1.4133 1.3488 1.2274 1.4783 1.4422 1.3603 1.528 1.5297 1.532 1.388 1.3928 1.0896 1.0894 1.0879 1.0906 1.0893 1.0908 1.0828 1.0973 1.4713 1.3473 1.48 1.4826 1.3863 1.0806 1.3822 1.0827 1.3924 1.393 1.3863 1.3829 1.0918 1.0861 1.0915 1.0809 1.3887 1.083 1.3879 1.0831 1.3881 1.0824 1.389 1.0823 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 112.9476 123.4209 120.3142 115.0979 108.91 109.4503 111.1459 113.5043 106.3076 107.5036 121.6351 119.1418 119.1335 110.9694 109.1569 113.135 107.0151 108.0883 108.2604 112.872 108.2023 111.8455 107.3959 108.9146 107.3657 110.6639 106.3181 108.1161 111.2686 111.195 109.1079 123.3125 121.1619 115.4163 119.189 117.1091 122.981 119.9928 113.2219 126.7708 119.6247 121.0668 119.3068 119.8228 120.7588 119.4162 119.9745 121.0319 118.99 119.1919 118.8023 122.0058 118.949 118.8403 122.2098 110.1274 111.8369 110.526 108.3201 107.228 108.6614 117.1926 121.4156 121.3919 120.5559 119.5304 119.9129 120.5354 119.5754 119.8865 120.0762 119.8126 120.1111 120.0983 119.8258 120.0758 119.7413 120.1271 120.1316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -56.1181 -177.0734 65.8835 24.1586 -157.1338 -113.1792 122.2057 3.6123 53.8606 -70.7546 170.6521 -140.51 -22.5378 99.3124 51.8348 169.807 -68.3427 0.1139 176.3472 168.1845 -15.5822 -138.7514 44.7214 -16.5554 166.9174 101.4116 -75.1155 -173.0935 -55.3904 65.2161 65.0108 -177.2861 -56.6797 -52.2615 65.4416 -173.952 -58.2112 -176.9156 65.0291 60.1615 -58.5428 -176.5981 -177.9697 63.326 -54.7294 -177.2654 3.2091 -0.738 179.7365 177.8007 -2.7394 1.1856 -179.3544 159.0914 -11.4742 -17.2301 172.2043 12.9991 -165.5183 -177.0179 4.4647 -93.5732 85.7263 96.2492 -84.4513 -55.0805 -175.5784 63.2162 123.5222 3.0243 -118.1811 -179.8469 -0.1963 -0.3131 179.3375 179.2364 -0.7246 -0.2308 179.8082 179.8615 -0.4565 0.5477 -179.7703 -179.9674 0.6352 -0.6611 179.9415 179.8429 -0.1657 -0.1959 179.7955 -179.6887 0.3199 0.6603 -179.3311 -0.1717 179.731 -179.8525 0.0502 0.3989 -179.6969 179.7944 -0.3014 -0.0994 179.9231 179.9982 0.0207 -0.0135 179.964 -179.9175 0.06 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2483.2408944661 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= 1.01D-06 NBF= 680 NBsUse= 676 1.00D-06 EigRej= 8.85D-07 NBFU= 676 Berny optimization. local minimum Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00258 0.00383 0.00455 0.00524 0.00661 0.01140 0.01467 0.01713 0.01785 0.01889 0.01980 0.02150 0.02199 0.02223 0.02236 0.02237 0.02240 0.02243 0.02251 0.02256 0.02260 0.02273 0.02278 0.02292 0.02293 0.02300 0.02380 0.02530 0.02658 0.04963 0.05342 0.05364 0.05485 0.05850 0.05903 0.06827 0.06907 0.07277 0.07626 0.07813 0.08464 0.11643 0.12193 0.14747 0.15775 0.15933 0.15949 0.15979 0.15993 0.15999 0.16000 0.16003 0.16007 0.16009 0.16015 0.16030 0.16052 0.16082 0.16202 0.16441 0.17226 0.18885 0.20405 0.20654 0.21989 0.22003 0.22995 0.23397 0.23522 0.23718 0.24121 0.24493 0.24938 0.24995 0.25015 0.25541 0.27015 0.28041 0.28443 0.29329 0.31267 0.32080 0.32423 0.33773 0.33992 0.34082 0.34398 0.34610 0.34646 0.34736 0.34769 0.34884 0.34898 0.35003 0.35269 0.35439 0.35507 0.35634 0.35646 0.35710 0.35717 0.35722 0.35889 0.36048 0.36340 0.36530 0.37192 0.40161 0.42696 0.42901 0.43269 0.43758 0.44483 0.46767 0.47032 0.47334 0.47479 0.47703 0.47932 0.48214 0.48870 0.51043 0.52954 0.57999 0.88916 -1.89414705e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 3.33686 3.33719 2.70258 2.59088 2.34529 2.83626 2.74745 2.58618 2.90845 2.90596 2.91058 2.63703 2.64409 2.06230 2.06250 2.05767 2.06316 2.06206 2.06436 2.04340 2.07278 2.80623 2.56242 2.80991 2.81205 2.62855 2.04133 2.62016 2.04413 2.64960 2.64615 2.62907 2.62399 2.06943 2.05460 2.06586 2.04273 2.63271 2.04963 2.63640 2.04859 2.63870 2.04920 2.63553 2.04920 2.04896 1.96537 2.15289 2.10257 2.00828 1.89778 1.89672 1.93536 1.98212 1.86526 1.88695 2.12302 2.07931 2.07953 1.93038 1.89708 1.95302 1.88104 1.90015 1.90058 1.95867 1.88057 1.94165 1.88301 1.91130 1.88606 1.92661 1.85127 1.87586 1.94433 1.93591 1.92685 2.13840 2.11743 2.02495 2.07856 2.03793 2.15697 2.09118 1.94879 2.24298 2.08366 2.11650 2.08295 2.08844 2.10600 2.08866 2.08658 2.12451 2.07179 2.07648 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0.00100 0.00016 0.00003 -0.00046 -0.00059 0.00076 0.00089 0.00019 0.00032 -0.00025 0.00018 -0.00006 0.00037 -0.00005 -0.00003 -0.00065 -0.00063 0.00060 0.00007 0.00017 -0.00036 -0.00045 0.00008 -0.00047 0.00006 0.00000 -0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00005 -0.00003 0.00000 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00002 -0.00002 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 -0.00003 0.00004 0.00003 -0.00000 -0.00004 0.00005 -0.00001 -0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00003 -0.00003 0.00004 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 -0.00002 -0.00007 -0.00004 -0.00004 -0.00010 -0.00022 -0.00022 -0.00023 0.00018 0.00017 0.00016 0.00038 0.00042 0.00041 0.00000 0.00004 0.00003 -0.00028 -0.00030 0.00009 0.00006 0.00011 0.00009 0.00015 0.00013 0.00014 0.00012 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00010 0.00009 0.00009 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00005 0.00001 0.00003 -0.00013 -0.00009 -0.00011 -0.00007 0.00008 0.00015 0.00004 0.00011 0.00014 0.00015 0.00018 0.00020 -0.00047 -0.00045 -0.00045 -0.00054 -0.00052 -0.00052 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00003 0.00002 0.00003 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 3.33686 3.33719 2.70261 2.59085 2.34531 2.83626 2.74740 2.58616 2.90845 2.90593 2.91055 2.63700 2.64411 2.06230 2.06250 2.05767 2.06316 2.06206 2.06436 2.04340 2.07278 2.80623 2.56243 2.80988 2.81205 2.62856 2.04133 2.62013 2.04413 2.64960 2.64615 2.62909 2.62397 2.06944 2.05461 2.06586 2.04273 2.63271 2.04963 2.63639 2.04859 2.63870 2.04920 2.63554 2.04920 2.04896 1.96534 2.15293 2.10260 2.00828 1.89774 1.89677 1.93535 1.98212 1.86526 1.88694 2.12305 2.07928 2.07954 1.93037 1.89710 1.95303 1.88104 1.90014 1.90057 1.95868 1.88058 1.94166 1.88301 1.91129 1.88605 1.92663 1.85128 1.87584 1.94436 1.93590 1.92683 2.13841 2.11742 2.02495 2.07853 2.03794 2.15699 2.09119 1.94881 2.24295 2.08366 2.11650 2.08296 2.08844 2.10598 2.08869 2.08655 2.12455 2.07178 2.07649 2.06957 2.13712 2.07453 2.06759 2.14105 1.91106 1.95506 1.90968 1.89728 1.87760 1.91151 2.03645 2.12368 2.12305 2.10649 2.08249 2.09420 2.10586 2.08490 2.09242 2.09691 2.09003 2.09625 2.09738 2.08896 2.09682 2.08780 2.09757 2.09781 -0.99674 -3.10531 1.11666 0.45785 -2.70541 -1.94761 2.17004 0.09829 0.97323 -1.19230 3.01913 -2.44949 -0.39745 1.75646 0.90199 2.95402 -1.17525 0.00839 3.07635 2.94667 -0.26855 -2.45230 0.74487 -0.33835 2.85882 1.74081 -1.34520 -3.04140 -0.97958 1.12002 1.12729 -3.09407 -0.99448 -0.93943 1.12240 -3.06119 -1.03526 -3.10578 1.11305 1.03043 -1.04008 -3.10444 -3.11294 1.09973 -0.96463 -3.09871 0.05558 -0.01270 3.14159 3.10377 -0.05129 0.01636 -3.13870 2.78077 -0.21685 -0.28815 2.99742 0.19051 -2.92535 -3.10548 0.06185 -1.12746 1.98722 2.16522 -1.00329 -1.15856 3.01848 0.89530 1.95901 -0.14714 -2.27031 -3.13333 0.00189 -0.00419 3.13104 3.12908 -0.00941 0.00082 -3.13767 3.13212 -0.01281 0.01662 -3.12830 -3.13442 0.00258 -0.01953 3.11748 -3.13985 -0.00029 -0.00135 3.13822 3.14040 0.00083 0.00515 -3.13442 -0.00459 3.13579 3.14036 -0.00245 0.01042 -3.13828 -3.12657 0.00792 -0.00484 3.14075 3.13797 0.00038 0.00195 3.13954 -3.13250 0.00509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001652 0.000252 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.860057e-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 1.7658 1.766 1.4301 1.371 1.2411 1.5009 1.4539 1.3685 1.5391 1.5378 1.5402 1.3955 1.3992 1.0913 1.0914 1.0889 1.0918 1.0912 1.0924 1.0813 1.0969 1.485 1.356 1.4869 1.4881 1.391 1.0802 1.3865 1.0817 1.4021 1.4003 1.3912 1.3886 1.0951 1.0872 1.0932 1.081 1.3932 1.0846 1.3951 1.0841 1.3963 1.0844 1.3947 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 44 112.6072 123.3516 120.4683 115.0659 108.7349 108.674 110.8878 113.5673 106.8712 108.1142 121.6401 119.1359 119.1486 110.6027 108.6947 111.8997 107.7758 108.8707 108.895 112.2236 107.7486 111.2485 107.8884 109.5097 108.0631 110.3869 106.0702 107.479 111.402 110.9194 110.4003 122.5216 121.3197 116.0211 119.0927 116.7649 123.5855 119.8156 111.6573 128.5133 119.385 121.2666 119.3445 119.659 120.665 119.6715 119.5522 121.7256 118.7047 118.9737 118.5779 122.4481 118.8623 118.4635 122.6732 109.4948 112.0175 109.4158 108.7076 107.5784 109.5213 116.6801 121.6782 121.6417 120.6928 119.3176 119.9893 120.6566 119.4558 119.8871 120.1441 119.7498 120.106 120.1708 119.6888 120.1392 119.6221 120.1815 120.1959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -57.1078 -177.9172 63.982 26.2352 -155.0027 -111.5777 124.3467 5.6448 55.7518 -68.3238 172.9743 -140.3669 -22.7962 100.6142 51.6799 169.2506 -67.339 0.4965 176.2793 168.8267 -15.3905 -140.5127 42.6728 -19.3941 163.7913 99.7332 -77.0814 -174.2572 -56.1238 64.1736 64.5902 -177.2764 -56.9791 -53.8238 64.3097 -175.393 -59.3218 -177.9529 63.768 59.0363 -59.5948 -177.8738 -178.3614 63.0075 -55.2715 -177.5417 3.1859 -0.7275 180.0001 177.8317 -2.9415 0.9368 -179.8364 159.3337 -12.419 -16.504 171.7434 10.9109 -167.6187 -177.9331 3.5373 -64.6068 113.8504 124.0473 -57.4956 -66.3532 172.9717 51.323 112.2742 -8.4009 -130.0496 -179.526 0.1088 -0.2395 179.3953 179.2837 -0.5397 0.0492 -179.7742 179.4564 -0.7347 0.9526 -179.2386 -179.5883 0.1491 -1.1185 178.6189 -179.9003 -0.0156 -0.0763 179.8085 179.9305 0.0457 0.2943 -179.5905 -0.2626 179.667 179.9298 -0.1406 0.5961 -179.8099 -179.1402 0.4538 -0.2785 179.952 179.7922 0.0227 0.1132 179.8827 -179.4789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0535376162 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.1254999999997 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:2.4033,-1.6002,-2.9806;4.7996,-1.277,1.8122;-2.3518,2.7859,-.794;-.5312,-.1426,1.1596;-.3665,1.8038,-.013;1.0159,2.0671,.4399;1.8804,.8467,.127;1.0033,2.4418,1.9229;1.6345,3.2405,-.3265;-.9973,2.518,-1.0956;-1.0249,.6888,.4037;-2.4217,.5758,-.0443;-3.0557,1.6729,-.5022;2.8269,.3751,1.0261;1.7658,.2359,-1.1195;-3.1186,-.6995,.2353;2.5733,-.8408,-1.4342;3.6281,-.7008,.6763;-4.5147,1.8324,-.7113;3.5181,-1.3345,-.548;-3.1337,-1.7088,-.7238;-3.7536,-.9183,1.4556;-3.7815,-2.9113,-.4731;-4.4035,-2.1185,1.7072;-4.4186,-3.118,.7427;1.992,2.7586,2.2534;.3314,3.2861,2.0727;.6768,1.6279,2.5667;1.6541,3.0791,-1.405;2.6659,3.357,.0041;1.118,4.1785,-.1187;-.5262,3.4791,-1.2592;-.9633,1.9382,-2.0265;2.9454,.8283,1.9998;1.0437,.589,-1.8448;-4.8842,2.6889,-.1438;-5.0665,.9512,-.3975;-4.7318,2.0239,-1.7637;4.1425,-2.1792,-.8028;-2.6395,-1.5495,-1.6742;-3.7469,-.1401,2.2088;-3.7894,-3.6861,-1.2289;-4.8974,-2.2744,2.6575;-4.9247,-4.0543,.9385; 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1.392772 3.834517 3.110246 3.583777 3.211410 4.336665 5.068770 2.397652 0.000000 6.453270 8.094353 3.714262 2.803476 3.728618 4.978973 5.233833 5.450349 6.199323 4.077231 2.517848 1.480011 2.485232 6.093368 5.154373 0.000000 1.731177 3.960556 6.149772 4.105268 4.201941 3.793930 2.401032 4.950824 4.331858 4.913837 4.320322 5.374884 6.234829 2.756050 1.382174 5.933433 0.000000 3.960067 1.730539 7.076579 4.224272 4.764983 3.813273 2.398087 4.280120 4.529230 5.907188 4.863728 6.224910 7.190003 1.386318 2.751429 6.761103 2.363562 0.000000 8.049312 10.138733 2.365241 4.823884 4.206708 5.654030 6.524771 6.144889 6.320129 3.604165 3.837965 2.530712 1.482582 7.683866 6.493096 3.042359 7.609817 8.639929 0.000000 2.689102 2.686265 7.175921 4.553333 5.022468 4.336811 2.809798 5.166200 4.952498 5.960763 5.063450 6.259765 7.229182 2.424479 2.421420 6.712877 1.386288 1.382914 8.636111 0.000000 5.980250 8.339991 4.562798 3.574014 4.527849 5.729836 5.691757 6.430224 6.884003 4.750662 3.386324 2.487645 3.389907 6.552368 5.286147 1.392398 5.816243 6.978415 3.801023 6.664660 0.000000 7.619250 8.568185 4.554905 3.327724 4.586895 5.717743 6.051711 5.842695 7.035892 5.090614 3.336971 2.501270 3.321855 6.720157 6.198953 1.392963 6.956140 7.425928 3.583497 7.554186 2.399824 0.000000 6.801307 9.029300 5.882621 4.571203 5.840033 6.973703 6.821986 7.569045 8.197478 6.133236 4.618267 3.767350 4.641414 7.531139 6.410477 2.415180 6.752358 7.817202 4.805958 7.468303 1.388654 2.773585 0.000000 8.281118 9.242147 5.875290 4.381739 5.885716 6.963883 7.125860 7.076522 8.325453 6.399645 4.582086 3.775582 4.590554 7.678611 7.182857 2.414750 7.757442 8.220685 4.633727 8.273622 2.773063 1.387878 2.401862 0.000000 7.918614 9.460850 6.441181 4.913109 6.419841 7.517302 7.468260 7.854965 8.843806 6.844611 5.111125 4.272127 5.134189 8.048491 7.277490 2.792164 7.668858 8.402115 5.160398 8.236341 2.405648 2.406015 1.388084 1.388975 0.000000 6.823783 4.935979 5.306219 3.997496 3.407498 2.172545 2.861806 1.089558 2.648826 4.495528 4.099672 5.433727 5.852465 2.807976 4.218057 6.492331 5.185813 4.139089 7.210095 5.189465 7.422619 6.867954 8.539034 8.061537 8.826792 0.000000 7.328330 6.391780 3.958178 3.651481 2.652218 2.149512 3.483690 1.089399 2.730689 3.520391 3.372016 4.405284 4.550193 3.974518 4.642314 5.582412 5.861383 5.358510 5.774820 6.194569 6.691492 5.894455 7.861525 7.194623 8.083453 1.751740 0.000000 6.646318 5.099546 4.669799 2.563869 2.788203 2.197951 2.830395 1.087863 3.447956 4.123934 2.907881 4.186249 4.832286 2.926732 4.087910 5.025635 5.069345 4.207913 6.143189 5.152628 6.039902 5.229323 7.051233 6.370547 7.198065 1.762557 1.764345 0.000000 4.993996 6.262609 4.062856 4.661753 2.765310 2.198895 2.716967 3.450328 1.090601 2.727782 4.020222 4.972981 4.997479 3.820636 2.859746 6.304604 4.026346 4.745128 6.331713 4.867118 6.805309 7.307984 8.142452 8.567190 8.938367 3.687925 3.726491 4.339957 0.000000 5.792369 5.412582 5.112722 4.878831 3.407027 2.139193 2.633189 2.698782 1.089318 3.915622 4.571705 5.798337 5.985685 3.156275 3.437164 7.068877 4.438330 4.224167 7.375452 4.800119 7.734830 7.848242 9.004845 9.102648 9.625991 2.423096 3.119908 3.675976 1.756812 0.000000 6.575383 6.858940 3.799328 4.798493 2.802512 2.186413 3.426749 2.682844 1.090790 2.861134 4.128290 5.051186 4.883108 4.323959 4.118904 6.470673 5.389024 5.544381 6.130531 6.028062 7.287255 7.224195 8.625299 8.571707 9.199688 2.899456 2.493495 3.729818 1.774960 1.756624 0.000000 6.111028 7.772991 2.007398 4.355172 2.094098 2.694249 3.826674 3.679936 2.365529 1.082775 3.286303 3.673950 3.198986 5.108936 3.973858 5.139573 5.319728 6.202961 4.349714 6.327197 5.830997 6.092949 7.214710 7.427440 7.917047 4.381731 3.445950 4.417225 2.221552 3.435197 2.119806 0.000000 4.976360 7.634384 2.040996 3.829771 2.104320 3.164911 3.730330 4.440601 3.366648 1.097252 2.733200 2.812793 2.602268 5.111428 3.341890 4.088814 4.536624 5.945579 3.788609 5.742737 4.439399 5.298154 5.819997 6.498624 6.720990 5.265405 4.505113 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3.589296 6.161514 4.989466 1.402107 5.476925 6.547530 4.207496 6.263477 0.000000 7.842470 9.162411 4.483238 3.736569 4.783400 6.019937 6.425043 6.171132 7.272487 5.139255 3.580147 2.522214 3.176417 7.203120 6.480885 1.400283 7.279023 7.921823 3.291800 7.985730 2.410948 0.000000 6.564463 8.606848 6.032124 4.260269 5.728215 6.779851 6.548582 7.286030 8.080661 6.175966 4.454958 3.782944 4.806891 7.187069 6.161030 2.429191 6.452283 7.424759 5.170123 7.100789 1.393170 2.786016 0.000000 8.476923 9.785951 5.842609 4.697632 6.046770 7.216268 7.443714 7.341216 8.532993 6.452786 4.766647 3.801086 4.507425 8.101212 7.423304 2.428861 8.041399 8.664384 4.455891 8.661197 2.785328 1.395121 2.412468 0.000000 7.918769 9.534096 6.506482 4.920106 6.448945 7.550323 7.501806 7.840027 8.893653 6.896723 5.126785 4.296778 5.183455 8.098358 7.290139 2.810072 7.684297 8.445387 5.276164 8.270652 2.417540 2.418102 1.396341 1.394665 0.000000 6.880202 4.969853 5.353379 3.956402 3.424449 2.176413 2.869505 1.091321 2.680342 4.539490 4.098100 5.453622 5.901184 2.811169 4.238355 6.494228 5.206870 4.152530 7.274104 5.215149 7.068789 7.216477 8.215960 8.346574 8.800910 0.000000 7.369902 6.454094 3.993761 3.603089 2.657059 2.152176 3.498196 1.091429 2.738573 3.556493 3.355566 4.412453 4.589506 4.001897 4.654923 5.578700 5.878918 5.388801 5.831653 6.226890 6.441858 6.151637 7.641724 7.401430 8.070323 1.763368 0.000000 6.651744 5.178474 4.683430 2.473160 2.769256 2.190762 2.829714 1.088872 3.461471 4.129263 2.861599 4.161631 4.843079 2.964563 4.068676 4.983595 5.058328 4.241119 6.183449 5.170607 5.607865 5.590569 6.664307 6.652945 7.134713 1.773500 1.773857 0.000000 5.068418 6.290238 4.085567 4.697389 2.780841 2.199147 2.723629 3.467235 1.091779 2.743443 4.054520 5.026081 5.041509 3.815907 2.898040 6.362388 4.062350 4.748395 6.357147 4.892718 6.719691 7.501313 8.078848 8.742119 9.000242 3.712873 3.734874 4.340562 0.000000 5.902387 5.456662 5.140197 4.904656 3.428909 2.141875 2.660855 2.713743 1.091194 3.942845 4.605002 5.847993 6.033739 3.165723 3.501750 7.118320 4.505769 4.253646 7.414189 4.858913 7.536701 8.131399 8.835773 9.351055 9.669832 2.447176 3.118298 3.692982 1.764812 0.000000 6.647187 6.915264 3.801231 4.793810 2.801399 2.187502 3.446830 2.702917 1.092411 2.872360 4.129513 5.068591 4.903491 4.343568 4.155287 6.489423 5.429796 5.573370 6.138036 6.071785 7.170331 7.382204 8.528540 8.709799 9.223008 2.942804 2.497621 3.739901 1.783807 1.767280 0.000000 6.113166 7.829096 2.017601 4.377208 2.104855 2.721475 3.841493 3.731631 2.386992 1.081321 3.301380 3.702954 3.225209 5.134510 3.971215 5.174631 5.316865 6.219976 4.353310 6.339255 5.866851 6.140824 7.255125 7.480039 7.967722 4.444368 3.500670 4.441318 2.224180 3.459539 2.142105 0.000000 4.964710 7.688143 2.047130 3.849049 2.110857 3.198006 3.748399 4.473304 3.420884 1.096866 2.736792 2.822920 2.600675 5.138587 3.336975 4.104233 4.530062 5.960839 3.765225 5.751301 4.507431 5.283242 5.879909 6.495096 6.750868 5.309170 4.537637 4.874830 2.978668 4.451207 3.646693 1.788642 0.000000 5.610673 2.838022 6.374175 3.776200 4.047396 2.791123 2.163084 2.565560 3.601989 5.337208 4.356687 5.838752 6.651639 1.080224 3.399931 6.583965 3.844905 2.138776 8.115546 3.403310 6.735231 7.472271 7.733700 8.386942 8.508883 2.165016 3.627682 2.550173 4.266309 3.217094 4.378707 5.488598 5.758430 0.000000 2.842477 5.607006 4.169713 3.481617 2.595483 2.732374 2.161402 4.206301 3.170747 2.884872 3.049073 3.902287 4.434607 3.396892 1.081705 4.824616 2.139495 3.841043 5.784297 3.404297 4.689039 6.173107 5.944198 7.175383 7.082358 4.753660 4.812627 4.507728 2.667025 3.779037 4.025541 3.329414 2.406601 4.307749 0.000000 8.926868 10.746091 2.683556 5.335928 4.644071 6.026497 7.072589 6.292761 6.622877 4.077595 4.370325 3.209411 2.121614 8.208698 7.182223 3.782422 8.375521 9.259223 1.095096 9.370975 5.031058 3.669750 5.937467 4.837374 5.859294 7.340693 5.751572 6.280959 6.755720 7.655616 6.247150 4.660269 4.463082 8.421264 6.522187 0.000000 8.215133 10.527453 3.310153 5.040153 4.852874 6.336543 7.045809 6.805614 7.141235 4.415503 4.206035 2.744728 2.146985 8.172010 6.901339 2.721764 7.903430 9.018783 1.087249 8.933028 3.728384 2.658886 4.463194 3.616036 4.418988 7.893153 6.526058 6.630735 7.140294 8.177635 7.023142 5.265025 4.439140 8.544749 6.218871 1.773447 0.000000 8.111631 10.805037 2.569498 5.631584 4.679701 6.135114 6.989786 6.804275 6.566937 3.746600 4.528389 3.296071 2.119201 8.267698 6.768583 3.921098 7.876882 9.178047 1.093208 9.042298 4.823580 4.257156 5.799161 5.336213 6.022175 7.837836 6.424035 6.913829 6.409828 7.653461 6.323293 4.353491 3.710651 8.685631 5.918268 1.765631 1.780890 0.000000 2.873660 2.867849 8.213943 5.545996 6.100025 5.444737 3.906631 6.249898 6.035959 6.984439 6.091546 7.221138 8.217805 3.420264 3.416619 7.545169 2.164158 2.161346 9.594552 1.080967 6.883538 8.747695 7.579435 9.308318 8.784569 6.218867 7.289729 6.172312 5.874774 5.846833 7.118508 7.358812 6.677008 4.294182 4.297066 10.317709 9.772688 9.927091 0.000000 4.663457 7.312378 4.688016 3.095482 4.070467 5.081709 4.755865 5.919442 6.239777 4.455551 3.031023 2.689195 3.767209 5.599985 4.161147 2.152106 4.547399 5.873405 4.590916 5.428514 1.084616 3.393448 2.151251 3.869939 3.400064 6.816541 6.364065 5.534402 6.096426 7.003412 6.788190 5.498542 4.000453 6.308746 3.832993 5.501463 4.293549 5.045450 6.022033 0.000000 8.535828 9.582551 4.243029 4.058782 4.816579 6.050307 6.692902 6.030052 7.227049 5.106171 3.775852 2.734172 3.043361 7.488091 6.909545 2.151502 7.845760 8.355203 2.986554 8.548737 3.394092 1.084069 3.870008 2.151467 3.398999 7.083097 5.828762 5.498662 7.547401 8.100288 7.181838 6.010884 5.437357 7.639460 6.586718 3.041728 2.517341 4.048200 9.383461 4.289561 0.000000 6.327829 8.621410 6.846639 4.891814 6.388457 7.339583 6.900795 7.940063 8.615581 6.844256 5.170310 4.644415 5.686714 7.461245 6.363994 3.408313 6.428473 7.500671 6.090831 7.023509 2.148519 3.870394 1.084392 3.396990 2.155158 8.809742 8.397496 7.325530 8.536398 9.317303 9.161789 7.910176 6.426715 8.090809 6.194782 6.922210 5.395882 6.621543 7.356998 2.473395 4.954373 0.000000 9.552645 10.624411 6.547149 5.556727 6.889783 8.044260 8.359809 8.027045 9.358126 7.284139 5.641805 4.669955 5.231789 8.972498 8.426655 3.407393 9.072559 9.577230 4.986692 9.648107 3.869689 2.149619 3.397463 1.084390 2.153998 9.022492 8.002174 7.303683 9.628629 10.171252 9.458734 8.274008 7.406538 9.173484 8.192851 5.178560 4.116219 5.889432 10.299282 4.954293 2.472403 4.296536 0.000000 8.657500 10.210849 7.579936 5.891180 7.511716 8.573920 8.452925 8.828861 9.938816 7.975396 6.179303 5.381021 6.247325 8.969676 8.217528 3.894330 8.504167 9.224071 6.250196 9.018438 3.400521 3.401370 2.155851 2.154494 1.084262 9.763015 9.082512 8.075082 10.043406 10.689841 10.289251 9.048188 7.802390 9.373483 8.047338 6.802144 5.330419 6.966536 9.445805 4.296095 4.295060 2.485377 2.484483 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:-2.477,-1.6582,2.9663;-4.9435,-1.2899,-1.8575;2.3336,2.7034,.8169;.5109,-.202,-1.2241;.3395,1.7334,-.014;-1.0518,2.0159,-.5012;-1.9444,.8047,-.1772;-.9899,2.3504,-2.0008;-1.6562,3.2263,.2349;.9562,2.4399,1.097;1.0071,.6141,-.4316;2.4073,.4756,.0432;3.0438,1.5625,.5452;-2.9139,.3497,-1.0718;-1.8255,.1856,1.0719;3.0856,-.817,-.2399;-2.6555,-.8779,1.3923;-3.7296,-.7172,-.7098;4.492,1.7335,.8416;-3.6248,-1.3582,.5175;2.6041,-1.9944,.3499;4.18,-.8993,-1.1095;3.2144,-3.2199,.0922;4.7943,-2.1254,-1.3658;4.3145,-3.2889,-.7651;-1.9706,2.6601,-2.366;-.3018,3.1853,-2.1449;-.6453,1.5034,-2.592;-1.7048,3.0709,1.3145;-2.6753,3.3628,-.1303;-1.0952,4.1393,.0227;.4935,3.404,1.2572;.9155,1.8393,2.0139;-3.0355,.8026,-2.0449;-1.0843,.5201,1.7852;4.9224,2.4663,.1509;5.0407,.7998,.7458;4.6117,2.1251,1.8552;-4.2633,-2.1903,.779;1.7491,-1.9438,1.0153;4.5481,.0002,-1.5898;2.8327,-4.1202,.5609;5.6428,-2.1705,-2.0396;4.7904,-4.2423,-.9654; 0.2595742 0.1206044 0.1064971 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= 688 688 688 688 688 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= 1.30D-06 NBF= 680 NBsUse= 676 1.00D-06 EigRej= 9.98D-07 NBFU= 676 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= 692 692 692 692 692 MxSgAt= 44 MxSgA2= 44. 1 1.09018649e+00 2.54396797e+00 1.26946499e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.001473862 -0.006754249 -0.013712942 0.010648908 -0.005526208 0.010212325 -0.004630289 0.014082058 -0.001589071 0.009596439 -0.012506999 0.013489887 -0.000334194 0.001692991 0.000813576 0.006181946 0.002852969 0.001625360 0.000589281 -0.000288179 0.000206901 -0.000667668 0.001600816 0.006111913 0.002653483 0.005548011 -0.003325666 0.008928891 0.004875904 -0.008407223 -0.009173383 0.005140426 -0.008161513 0.001130291 -0.002051735 0.000365443 -0.008625688 -0.007143602 0.000346051 0.000949833 0.002699322 0.004830697 -0.003681551 0.001866175 -0.003873416 -0.000455453 0.001035742 -0.000578847 0.000582693 0.003903233 0.007373363 -0.005892652 0.003178754 -0.004849310 -0.004265866 0.000087894 -0.000193964 0.003270470 -0.004487919 -0.001645242 0.001879320 0.000021328 -0.004630919 -0.000824499 0.003261876 0.003897468 0.000101527 -0.003563795 -0.003537270 -0.001961672 -0.000737091 0.004378414 -0.002495296 -0.004619212 0.001066412 0.001654980 0.000038013 -0.000239533 -0.001458179 0.001117252 -0.000762557 -0.001071402 -0.002153386 -0.000820671 -0.000373236 -0.001063257 -0.000792526 0.001245093 -0.000531751 0.000766641 -0.001350459 0.000617860 0.000669443 -0.000810252 -0.000249194 0.000755180 -0.001315522 -0.001523135 0.000040745 0.000143099 -0.000462769 -0.000127196 -0.000132340 -0.000001460 0.000614331 0.000756873 0.002125726 0.001043051 0.000030877 -0.001560613 0.000643054 0.000854554 0.000791903 -0.002039210 0.000279737 -0.000225024 -0.000141305 0.000664052 0.000470539 -0.000873752 0.000373891 0.000988297 0.000480353 -0.000006923 -0.001066612 -0.001065830 -0.000765134 -0.000180024 0.001342564 -0.000750718 -0.001300875 0.000294794 0.014082058 0.004079351 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1899.54314669700 -1899.54444691802 -0.001300221014 -1899.54445087510 -0.000003957089 -1899.54445854968 -0.000007674576 -1899.54445902453 -0.000000474852 -1899.54445914013 -0.000000115602 -1899.54445915124 -0.000000011110 -1899.54445915215 -0.000000000904 -1899.54445915225 -0.000000000101 -1899.54445915208 0.000000000169 -1899.54445915209 -0.000000000010 -1899.54445915 11 1.893070521984e+03 -9.401801504926e+03 3.141370533349e+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) PT373812.800S 2023-05-31T18:54:21.000 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 0.388287 0.371939 -0.106732 -0.390898 0.283400 0.481553 -0.304803 -0.617538 -0.766923 -0.193996 -1.095785 1.114495 0.263932 -1.038730 -0.836954 0.758786 0.626795 0.755800 -0.583415 -0.595123 -0.482877 -0.718680 -0.283719 -0.184858 -0.245459 0.168604 0.174770 0.173166 0.178921 0.177821 0.190450 0.222180 0.201697 0.176056 0.178898 0.192482 0.184260 0.194902 0.196096 0.152770 0.151797 0.162253 0.162182 0.162202 -0.00000 -101.56219 -101.56208 -19.17345 -19.10037 -14.35154 -10.28533 -10.26442 -10.25860 -10.24970 -10.24957 -10.24101 -10.20434 -10.19686 -10.19063 -10.18944 -10.18942 -10.18571 -10.17574 -10.17552 -10.17519 -10.17494 -10.17454 -10.17030 -10.16463 -10.15671 -9.47686 -9.47667 -7.24134 -7.24116 -7.23177 -7.23159 -7.23139 -7.23121 -1.09829 -1.04704 -0.94688 -0.91340 -0.87900 -0.86658 -0.84395 -0.81910 -0.80325 -0.76073 -0.75178 -0.74931 -0.74290 -0.71841 -0.70857 -0.68486 -0.64377 -0.62186 -0.61264 -0.60728 -0.60660 -0.57395 -0.54821 -0.54412 -0.52315 -0.52136 -0.50829 -0.49895 -0.47593 -0.47019 -0.46066 -0.45605 -0.45478 -0.44444 -0.44266 -0.44040 -0.43049 -0.42523 -0.42056 -0.41884 -0.40931 -0.40374 -0.40146 -0.39746 -0.39060 -0.38672 -0.37855 -0.37560 -0.37042 -0.36912 -0.35760 -0.35375 -0.34999 -0.34524 -0.33946 -0.32816 -0.32542 -0.32258 -0.28344 -0.27212 -0.26589 -0.26031 -0.25693 -0.25549 -0.23606 -0.04391 -0.03236 -0.03086 -0.01994 -0.01693 -0.00839 0.00062 0.01144 0.01461 0.01689 0.02238 0.02758 0.03029 0.03609 0.03896 0.04318 0.04443 0.04997 0.05148 0.05557 0.05886 0.06267 0.06337 0.06866 0.06972 0.07243 0.07904 0.08214 0.08383 0.08605 0.08902 0.09327 0.09451 0.09752 0.09971 0.10680 0.10957 0.11071 0.11530 0.11640 0.11767 0.12124 0.12462 0.12524 0.12689 0.13115 0.13326 0.13553 0.13959 0.14227 0.14351 0.14723 0.14969 0.15216 0.15532 0.15786 0.16354 0.16539 0.16780 0.17029 0.17408 0.17684 0.17867 0.18238 0.18311 0.18584 0.19062 0.19223 0.19438 0.19726 0.19973 0.20155 0.20288 0.20695 0.21007 0.21215 0.21360 0.21654 0.21834 0.22198 0.22322 0.22510 0.22831 0.23061 0.23265 0.23313 0.23667 0.23994 0.24409 0.24666 0.24881 0.24924 0.25211 0.25490 0.25617 0.25722 0.26113 0.26251 0.26540 0.27071 0.27226 0.27664 0.27905 0.28441 0.28784 0.28933 0.29466 0.29685 0.29909 0.29983 0.30167 0.30503 0.30853 0.31240 0.31400 0.31697 0.32261 0.32391 0.32578 0.32856 0.33410 0.34202 0.34355 0.34414 0.34739 0.34967 0.35395 0.35710 0.36505 0.36807 0.37571 0.37972 0.38423 0.38902 0.39345 0.40595 0.41461 0.41896 0.42771 0.43887 0.44276 0.44759 0.44851 0.46056 0.46513 0.46620 0.47065 0.47674 0.47930 0.49050 0.49440 0.49649 0.50379 0.50633 0.51123 0.51862 0.52052 0.53178 0.53370 0.53699 0.54850 0.55042 0.55513 0.55820 0.56286 0.56403 0.56845 0.57436 0.58211 0.58380 0.58535 0.59162 0.60046 0.60185 0.60483 0.61320 0.61514 0.62128 0.62570 0.63117 0.63816 0.64568 0.64580 0.65541 0.66233 0.66533 0.66892 0.67390 0.67935 0.68321 0.68880 0.69306 0.69850 0.70153 0.70643 0.70868 0.71268 0.71719 0.72031 0.72410 0.72547 0.73048 0.73217 0.73530 0.73813 0.74925 0.75546 0.76021 0.76133 0.76971 0.77217 0.77882 0.78808 0.79473 0.80152 0.81103 0.81298 0.82655 0.83133 0.83714 0.84087 0.84556 0.84723 0.85300 0.85666 0.86143 0.86374 0.86642 0.86949 0.87481 0.88229 0.88471 0.89545 0.89786 0.90453 0.90972 0.91344 0.92036 0.92503 0.92655 0.94357 0.94844 0.95123 0.95361 0.96397 0.97276 0.97969 0.98043 0.98476 0.99198 0.99889 1.01284 1.02035 1.02898 1.03392 1.04154 1.05330 1.05943 1.05981 1.06699 1.07313 1.08340 1.09244 1.10375 1.10516 1.11554 1.11853 1.12784 1.14445 1.15245 1.15948 1.17230 1.19201 1.20111 1.20832 1.22071 1.22867 1.24367 1.25339 1.25635 1.26814 1.27082 1.28034 1.29993 1.30770 1.31506 1.32030 1.33139 1.34003 1.34742 1.36720 1.38776 1.39765 1.40884 1.43219 1.43974 1.44676 1.45578 1.46617 1.47616 1.48288 1.49711 1.50366 1.50570 1.50893 1.52340 1.52850 1.53636 1.54166 1.54566 1.54914 1.55565 1.56673 1.57426 1.57993 1.58161 1.58671 1.58916 1.60010 1.60841 1.61540 1.62130 1.62614 1.63297 1.64510 1.64720 1.66098 1.66696 1.67027 1.67436 1.68203 1.68297 1.70692 1.71681 1.71740 1.72243 1.72777 1.73588 1.73894 1.74822 1.75863 1.76822 1.77841 1.79113 1.79392 1.80329 1.81025 1.81216 1.82508 1.82814 1.83443 1.84374 1.84914 1.85571 1.86329 1.87637 1.91007 1.91380 1.91962 1.92788 1.93113 1.93724 1.94783 1.94983 1.95357 1.96028 1.97170 1.97278 1.98012 1.98472 1.98813 1.99295 2.00723 2.01613 2.02346 2.02813 2.04450 2.05051 2.05538 2.06063 2.06969 2.09073 2.10084 2.10411 2.12730 2.15218 2.16687 2.17517 2.19000 2.19883 2.21153 2.22437 2.22944 2.24187 2.25281 2.27130 2.28243 2.28276 2.30288 2.30725 2.31945 2.32388 2.34195 2.36104 2.37170 2.38313 2.40444 2.41029 2.41636 2.41892 2.42706 2.43205 2.45091 2.46344 2.48247 2.48377 2.48963 2.50955 2.51752 2.52964 2.54157 2.54650 2.55556 2.56271 2.57032 2.57518 2.58814 2.60024 2.60451 2.61458 2.62660 2.62964 2.64441 2.64833 2.65736 2.66553 2.67565 2.68597 2.69402 2.70582 2.70966 2.71537 2.72979 2.74011 2.74505 2.75029 2.76305 2.76897 2.77085 2.77416 2.78399 2.79600 2.80248 2.80947 2.81394 2.82872 2.82970 2.85268 2.85999 2.86869 2.87617 2.88139 2.89016 2.90001 2.91783 2.93735 2.94039 2.94714 2.95285 2.95983 2.96814 2.97676 2.99559 3.00928 3.01126 3.03377 3.04304 3.06323 3.08467 3.09987 3.10909 3.13358 3.14609 3.17147 3.18131 3.19964 3.21050 3.22078 3.23761 3.26266 3.27569 3.28991 3.32434 3.35805 3.36201 3.38494 3.38854 3.39808 3.41648 3.43554 3.47451 3.50787 3.51850 3.53970 3.56378 3.61326 3.63344 3.66752 3.71383 3.73339 3.74627 3.80492 3.80935 3.81712 3.82374 3.84448 3.84774 3.85986 3.87158 3.88942 3.93565 3.99624 4.01000 4.03084 4.05716 4.11528 4.12967 4.16209 4.16273 4.16543 4.22448 4.24873 4.31259 4.41436 4.44370 4.84628 4.85204 4.89456 4.99033 5.10753 5.17611 5.36051 5.40705 5.74927 5.83347 9.77123 9.79598 23.54066 23.62471 23.73993 23.79121 23.85889 23.88242 23.90288 23.95499 23.96711 23.96838 23.97916 23.99837 24.01887 24.06297 24.07019 24.07568 24.09919 24.15673 24.16623 24.20036 25.83075 25.89187 26.11125 26.23324 26.61173 26.67233 35.59275 49.94062 50.05864 215.76208 215.79204 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 0.386490 0.391413 -0.111402 -0.381413 0.250637 0.391465 -0.462782 -0.575854 -0.757974 -0.129326 -1.423042 1.729504 -0.047804 -0.738545 -0.778198 0.637441 0.511994 0.731820 -0.590720 -0.626294 -0.479763 -0.514751 -0.372577 -0.292778 -0.206811 0.169286 0.174607 0.174398 0.179302 0.179676 0.191726 0.224488 0.204287 0.178296 0.180599 0.199542 0.189329 0.186979 0.200297 0.171144 0.163331 0.163350 0.164585 0.164048 -0.00000 1.07504111e+00 2.56442413e+00 1.28963185e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7325 6.5181 3.2779 7.7908 -153.0484 -146.7529 -165.3288 -5.9496 -0.2251 -0.8305 1.9950 8.2905 -10.2855 -5.9496 -0.2251 -0.8305 120.7301 10.4204 6.0087 -1.6635 17.9133 -16.5819 12.0125 28.4279 7.0259 15.3352 -8958.8605 -3284.2835 -1905.3888 86.4967 -201.1641 -104.9540 -5.1301 66.2518 4.5488 -1979.2771 -1847.0211 -893.5877 31.0452 -19.5632 5.9915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1899.5444592 9.379E-9 7.023E-6 1.6446573,5.9473937,-7.592051,4.5469793,-0.3796469,0.7954376 C01 [X(C20H19Cl2N1O2)] -1.0680465 2.6166252 -1.1864586 0.000000785 0.000001712 0.000001920 -0.000003377 0.000002900 -0.000006396 0.000001945 0.000008434 0.000006797 -0.000000171 -0.000005209 0.000003060 -0.000013972 -0.000010618 -0.000023927 0.000007386 0.000012809 0.000008940 0.000009713 0.000000352 0.000019036 0.000002499 -0.000002007 -0.000012601 -0.000008844 -0.000014722 0.000006885 0.000001877 -0.000010869 0.000019432 0.000010308 0.000017827 -0.000004579 -0.000013467 -0.000015419 0.000002187 -0.000003299 -0.000002745 -0.000006240 -0.000013629 0.000009317 -0.000009347 0.000006074 -0.000013755 -0.000014186 0.000001431 0.000019597 0.000004452 -0.000017190 0.000008600 -0.000007144 0.000009591 -0.000012664 -0.000011265 0.000008404 -0.000004804 0.000008376 0.000006320 0.000005366 0.000010305 0.000001236 -0.000003124 -0.000000562 0.000002007 -0.000008434 0.000002931 -0.000003517 0.000001066 -0.000001155 0.000000017 0.000005899 -0.000001985 0.000005692 -0.000004265 0.000003201 0.000003330 -0.000000351 0.000000674 0.000000644 0.000000345 0.000001999 0.000002909 0.000001558 0.000000317 -0.000003320 0.000001049 -0.000001888 0.000000911 0.000001072 -0.000001072 0.000001837 0.000002125 -0.000000396 -0.000000366 0.000000160 -0.000004076 0.000000025 0.000001835 -0.000002932 0.000000810 0.000000832 -0.000000539 -0.000000873 0.000003818 0.000000020 -0.000003077 0.000000451 0.000002330 -0.000000997 0.000000373 0.000001772 -0.000000911 0.000002058 0.000001674 -0.000001482 -0.000001136 -0.000003717 -0.000000367 -0.000000213 0.000000015 0.000000362 0.000000374 0.000002675 0.000001237 0.000000721 0.000000624 0.000001789 -0.000001215 0.000002594 -0.000000279 0.000000901 0.000001792 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:2.2712,-1.5593,-3.1484;4.9188,-1.3606,1.5885;-2.3668,2.8414,-.7176;-.5313,-.1496,1.1836;-.3642,1.8118,.0154;1.0494,2.0544,.4575;1.9045,.8343,.0715;1.0492,2.3525,1.9661;1.6516,3.2706,-.2709;-1.0062,2.5578,-1.0547;-1.0391,.6958,.43;-2.4583,.5969,.004;-3.09,1.7084,-.4476;2.8963,.338,.9184;1.7274,.249,-1.187;-3.1524,-.6887,.2806;2.523,-.8223,-1.5636;3.676,-.7355,.5007;-4.5442,1.9153,-.6861;3.5133,-1.3435,-.737;-2.7171,-1.8603,-.355;-4.2158,-.7711,1.1878;-3.3429,-3.0796,-.1048;-4.8457,-1.9908,1.4367;-4.4122,-3.1482,.7906;2.0487,2.6335,2.3022;.3842,3.1969,2.1557;.7089,1.4979,2.5489;1.6576,3.1413,-1.3549;2.6859,3.3777,.0597;1.1177,4.1889,-.0159;-.5298,3.5163,-1.2084;-1.0114,1.9796,-1.9868;3.0626,.7639,1.897;.9677,.6159,-1.8641;-4.9339,2.639,.0376;-5.1082,.9905,-.5927;-4.6927,2.3345,-1.6848;4.1245,-2.1812,-1.0421;-1.8861,-1.81,-1.0502;-4.5475,.1232,1.703;-2.9972,-3.9753,-.6089;-5.6698,-2.036,2.1401;-4.9001,-4.0967,.9852; Gaussian 16 GINC-BELVIS19 APULGAR Optimization oxaziclomefone CONF22 water 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:2.2712,-1.5593,-3.1484;4.9188,-1.3606,1.5885;-2.3668,2.8414,-.7176;-.5313,-.1496,1.1836;-.3642,1.8118,.0154;1.0494,2.0544,.4575;1.9045,.8343,.0715;1.0492,2.3525,1.9661;1.6516,3.2706,-.2709;-1.0062,2.5578,-1.0547;-1.0391,.6958,.43;-2.4583,.5969,.004;-3.09,1.7084,-.4476;2.8963,.338,.9184;1.7274,.249,-1.187;-3.1524,-.6887,.2806;2.523,-.8223,-1.5636;3.676,-.7355,.5007;-4.5442,1.9153,-.6861;3.5133,-1.3435,-.737;-2.7171,-1.8603,-.355;-4.2158,-.7711,1.1878;-3.3429,-3.0796,-.1048;-4.8457,-1.9908,1.4367;-4.4122,-3.1482,.7906;2.0487,2.6335,2.3022;.3842,3.1969,2.1557;.7089,1.4979,2.5489;1.6576,3.1413,-1.3549;2.6859,3.3777,.0597;1.1177,4.1889,-.0159;-.5298,3.5163,-1.2084;-1.0114,1.9796,-1.9868;3.0626,.7639,1.897;.9677,.6159,-1.8641;-4.9339,2.639,.0376;-5.1082,.9905,-.5927;-4.6927,2.3345,-1.6848;4.1245,-2.1812,-1.0421;-1.8861,-1.81,-1.0502;-4.5475,.1232,1.703;-2.9972,-3.9753,-.6089;-5.6698,-2.036,2.1401;-4.9001,-4.0967,.9852; Optimization oxaziclomefone CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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/water/CONF22/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 1.7658 1.766 1.4301 1.371 1.2411 1.5009 1.4539 1.3685 1.5391 1.5378 1.5402 1.3955 1.3992 1.0913 1.0914 1.0889 1.0918 1.0912 1.0924 1.0813 1.0969 1.485 1.356 1.4869 1.4881 1.391 1.0802 1.3865 1.0817 1.4021 1.4003 1.3912 1.3886 1.0951 1.0872 1.0932 1.081 1.3932 1.0846 1.3951 1.0841 1.3963 1.0844 1.3947 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 44 112.6072 123.3516 120.4683 115.0659 108.7349 108.674 110.8878 113.5673 106.8712 108.1142 121.6401 119.1359 119.1486 110.6027 108.6947 111.8997 107.7758 108.8707 108.895 112.2236 107.7486 111.2485 107.8884 109.5097 108.0631 110.3869 106.0702 107.479 111.402 110.9194 110.4003 122.5216 121.3197 116.0211 119.0927 116.7649 123.5855 119.8156 111.6573 128.5133 119.385 121.2666 119.3445 119.659 120.665 119.6715 119.5522 121.7256 118.7047 118.9737 118.5779 122.4481 118.8623 118.4635 122.6732 109.4948 112.0175 109.4158 108.7076 107.5784 109.5213 116.6801 121.6782 121.6417 120.6928 119.3176 119.9893 120.6566 119.4558 119.8871 120.1441 119.7498 120.106 120.1708 119.6888 120.1392 119.6221 120.1815 120.1959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -57.1078 -177.9172 63.982 26.2352 -155.0027 -111.5777 124.3467 5.6448 55.7518 -68.3238 172.9743 -140.3669 -22.7962 100.6142 51.6799 169.2506 -67.339 0.4965 176.2793 168.8267 -15.3905 -140.5127 42.6728 -19.3941 163.7913 99.7332 -77.0814 -174.2572 -56.1238 64.1736 64.5902 -177.2764 -56.9791 -53.8238 64.3097 -175.393 -59.3218 -177.9529 63.768 59.0363 -59.5948 -177.8738 -178.3614 63.0075 -55.2715 -177.5417 3.1859 -0.7275 -179.9999 177.8317 -2.9415 0.9368 -179.8364 159.3337 -12.419 -16.504 171.7434 10.9109 -167.6187 -177.9331 3.5373 -64.6068 113.8504 124.0473 -57.4956 -66.3532 172.9717 51.323 112.2742 -8.4009 -130.0496 -179.526 0.1088 -0.2395 179.3953 179.2837 -0.5397 0.0492 -179.7742 179.4564 -0.7347 0.9526 -179.2386 -179.5883 0.1491 -1.1185 178.6189 -179.9003 -0.0156 -0.0763 179.8085 179.9305 0.0457 0.2943 -179.5905 -0.2626 179.667 179.9298 -0.1406 0.5961 -179.8099 -179.1402 0.4538 -0.2785 179.952 179.7922 0.0227 0.1132 179.8827 -179.4789 0.2906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00238 0.00292 0.00403 0.00500 0.00702 0.00933 0.01278 0.01377 0.01569 0.01613 0.01654 0.01702 0.01709 0.01772 0.01830 0.01971 0.02191 0.02249 0.02304 0.02367 0.02384 0.02476 0.02540 0.02629 0.02647 0.02905 0.02924 0.02968 0.03026 0.04486 0.04543 0.04630 0.04787 0.05193 0.05367 0.05432 0.05575 0.05949 0.06356 0.07325 0.08463 0.09939 0.10711 0.11333 0.11355 0.11835 0.11883 0.12019 0.12124 0.12139 0.12282 0.12394 0.12504 0.12604 0.13729 0.13954 0.14561 0.14834 0.14993 0.15141 0.15282 0.15609 0.17162 0.17679 0.17731 0.18282 0.18701 0.19122 0.19316 0.19349 0.19802 0.20342 0.20731 0.21037 0.21562 0.22385 0.24708 0.25211 0.25680 0.25961 0.26882 0.27412 0.27725 0.27893 0.28703 0.29252 0.30583 0.31956 0.32618 0.32852 0.33173 0.33522 0.33583 0.33722 0.33806 0.34055 0.34187 0.34478 0.34747 0.34899 0.35141 0.35386 0.35626 0.35653 0.35741 0.35899 0.36347 0.36551 0.36777 0.37272 0.38276 0.39683 0.40642 0.41371 0.42060 0.42615 0.45713 0.45992 0.46201 0.46551 0.46755 0.49952 0.50474 0.54866 0.70200 Angle between quadratic step and forces= 75.68 degrees. 1 2 0.00039589 0.00000008 0.00000005 0.00000001 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 3.33686 3.33719 2.70258 2.59088 2.34529 2.83626 2.74745 2.58618 2.90845 2.90596 2.91058 2.63703 2.64409 2.06230 2.06250 2.05767 2.06316 2.06206 2.06436 2.04340 2.07278 2.80623 2.56242 2.80991 2.81205 2.62855 2.04133 2.62016 2.04413 2.64960 2.64615 2.62907 2.62399 2.06943 2.05460 2.06586 2.04273 2.63271 2.04963 2.63640 2.04859 2.63870 2.04920 2.63553 2.04920 2.04896 1.96537 2.15289 2.10257 2.00828 1.89778 1.89672 1.93536 1.98212 1.86526 1.88695 2.12302 2.07931 2.07953 1.93038 1.89708 1.95302 1.88104 1.90015 1.90058 1.95867 1.88057 1.94165 1.88301 1.91130 1.88606 1.92661 1.85127 1.87586 1.94433 1.93591 1.92685 2.13840 2.11743 2.02495 2.07856 2.03793 2.15697 2.09118 1.94879 2.24298 2.08366 2.11650 2.08295 2.08844 2.10600 2.08866 2.08658 2.12451 2.07179 2.07648 2.06958 2.13712 2.07454 2.06758 2.14105 1.91105 1.95507 1.90967 1.89730 1.87760 1.91151 2.03645 2.12368 2.12305 2.10649 2.08248 2.09421 2.10586 2.08490 2.09242 2.09691 2.09003 2.09625 2.09738 2.08896 2.09682 2.08780 2.09756 2.09781 -0.99672 -3.10524 1.11670 0.45789 -2.70531 -1.94740 2.17026 0.09852 0.97305 -1.19248 3.01897 -2.44986 -0.39787 1.75605 0.90198 2.95398 -1.17529 0.00867 3.07665 2.94658 -0.26861 -2.45241 0.74478 -0.33849 2.85870 1.74067 -1.34532 -3.04136 -0.97954 1.12004 1.12731 -3.09406 -0.99447 -0.93940 1.12242 -3.06118 -1.03536 -3.10586 1.11296 1.03038 -1.04013 -3.10448 -3.11299 1.09969 -0.96467 -3.09869 0.05560 -0.01270 -3.14159 3.10375 -0.05134 0.01635 -3.13874 2.78090 -0.21675 -0.28805 2.99749 0.19043 -2.92550 -3.10552 0.06174 -1.12760 1.98706 2.16503 -1.00349 -1.15808 3.01893 0.89575 1.95955 -0.14662 -2.26979 -3.13332 0.00190 -0.00418 3.13104 3.12909 -0.00942 0.00086 -3.13765 3.13211 -0.01282 0.01663 -3.12830 -3.13441 0.00260 -0.01952 3.11749 -3.13985 -0.00027 -0.00133 3.13825 3.14038 0.00080 0.00514 -3.13445 -0.00458 3.13578 3.14037 -0.00245 0.01040 -3.13828 -3.12659 0.00792 -0.00486 3.14076 3.13797 0.00040 0.00198 3.13955 -3.13250 0.00507 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 -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 -0.00001 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 0.00000 -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 -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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0.00000 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 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00003 -0.00007 -0.00007 -0.00001 -0.00005 -0.00006 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00004 -0.00000 -0.00006 -0.00002 0.00004 0.00001 -0.00004 0.00001 0.00002 -0.00000 0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 0.00005 0.00003 0.00004 -0.00006 0.00006 -0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00004 0.00001 -0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00003 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00006 0.00002 -0.00002 0.00001 -0.00004 -0.00000 0.00004 -0.00002 0.00004 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00005 0.00005 -0.00004 0.00006 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00005 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00012 -0.00018 -0.00012 0.00016 0.00011 -0.00061 -0.00061 -0.00068 0.00011 0.00011 0.00005 0.00054 0.00058 0.00052 -0.00015 -0.00010 -0.00017 -0.00031 -0.00030 0.00036 0.00036 -0.00002 0.00002 0.00002 0.00006 0.00005 0.00008 0.00000 0.00001 0.00002 0.00003 0.00004 0.00006 0.00003 0.00004 0.00006 0.00032 0.00031 0.00032 0.00023 0.00021 0.00023 0.00023 0.00022 0.00023 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00003 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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:-2.477,-1.6582,2.9663;-4.9435,-1.2899,-1.8575;2.3336,2.7034,.8169;.5109,-.202,-1.2241;.3395,1.7334,-.014;-1.0518,2.0159,-.5012;-1.9444,.8047,-.1772;-.9899,2.3504,-2.0008;-1.6562,3.2263,.2349;.9562,2.4399,1.097;1.0071,.6141,-.4316;2.4073,.4756,.0432;3.0438,1.5625,.5452;-2.9139,.3497,-1.0718;-1.8255,.1856,1.0719;3.0856,-.817,-.2399;-2.6555,-.8779,1.3923;-3.7296,-.7172,-.7098;4.492,1.7335,.8416;-3.6248,-1.3582,.5175;2.6041,-1.9944,.3499;4.18,-.8993,-1.1095;3.2144,-3.2199,.0922;4.7943,-2.1254,-1.3658;4.3145,-3.2889,-.7651;-1.9706,2.6601,-2.366;-.3018,3.1853,-2.1449;-.6453,1.5034,-2.592;-1.7048,3.0709,1.3145;-2.6753,3.3628,-.1303;-1.0952,4.1393,.0227;.4935,3.404,1.2572;.9155,1.8393,2.0139;-3.0355,.8026,-2.0449;-1.0843,.5201,1.7852;4.9224,2.4663,.1509;5.0407,.7998,.7458;4.6117,2.1251,1.8552;-4.2633,-2.1903,.779;1.7491,-1.9438,1.0153;4.5481,.0002,-1.5898;2.8327,-4.1202,.5609;5.6428,-2.1705,-2.0396;4.7904,-4.2423,-.9654; 0.2595742 0.1206044 0.1064971 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= 1.30D-06 NBF= 680 NBsUse= 676 1.00D-06 EigRej= 9.98D-07 NBFU= 676 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= 692 692 692 692 692 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1899.54445915238 -1899.54445915211 0.000000000276 -1899.54445915 2 1.893070522721e+03 -9.401801507012e+03 3.141370534698e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13582 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 5.66D-14 1.00D-09 XBig12= 3.01D+02 5.31D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 5.66D-14 1.00D-09 XBig12= 4.68D+01 1.20D+00. 132 vectors produced by pass 2 Test12= 5.66D-14 1.00D-09 XBig12= 3.54D-01 5.53D-02. 132 vectors produced by pass 3 Test12= 5.66D-14 1.00D-09 XBig12= 1.55D-03 3.59D-03. 132 vectors produced by pass 4 Test12= 5.66D-14 1.00D-09 XBig12= 4.70D-06 2.04D-04. 126 vectors produced by pass 5 Test12= 5.66D-14 1.00D-09 XBig12= 9.20D-09 7.96D-06. 61 vectors produced by pass 6 Test12= 5.66D-14 1.00D-09 XBig12= 1.56D-11 3.06D-07. 3 vectors produced by pass 7 Test12= 5.66D-14 1.00D-09 XBig12= 2.31D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 850 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 393.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.470 30.096 418.501 12.500 0.401 368.207 400.594 40.322 440.255 13.432 -0.622 393.981 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT147972.100S 2023-05-31T21:28:39.000 -101.56219 -101.56208 -19.17345 -19.10037 -14.35154 -10.28533 -10.26442 -10.25860 -10.24970 -10.24957 -10.24101 -10.20434 -10.19686 -10.19063 -10.18944 -10.18942 -10.18571 -10.17574 -10.17552 -10.17519 -10.17494 -10.17454 -10.17030 -10.16463 -10.15671 -9.47686 -9.47667 -7.24134 -7.24116 -7.23177 -7.23159 -7.23139 -7.23121 -1.09829 -1.04704 -0.94688 -0.91340 -0.87900 -0.86658 -0.84395 -0.81910 -0.80325 -0.76073 -0.75178 -0.74931 -0.74290 -0.71841 -0.70857 -0.68486 -0.64377 -0.62186 -0.61264 -0.60728 -0.60660 -0.57395 -0.54821 -0.54412 -0.52315 -0.52136 -0.50829 -0.49895 -0.47593 -0.47019 -0.46066 -0.45605 -0.45478 -0.44444 -0.44266 -0.44040 -0.43049 -0.42523 -0.42056 -0.41884 -0.40931 -0.40374 -0.40146 -0.39746 -0.39060 -0.38672 -0.37855 -0.37560 -0.37042 -0.36912 -0.35760 -0.35375 -0.34999 -0.34524 -0.33946 -0.32816 -0.32542 -0.32258 -0.28344 -0.27212 -0.26589 -0.26031 -0.25693 -0.25549 -0.23606 -0.04391 -0.03236 -0.03086 -0.01994 -0.01693 -0.00839 0.00062 0.01144 0.01461 0.01689 0.02238 0.02758 0.03029 0.03609 0.03896 0.04318 0.04443 0.04997 0.05148 0.05557 0.05886 0.06267 0.06337 0.06866 0.06972 0.07243 0.07904 0.08214 0.08383 0.08605 0.08902 0.09327 0.09451 0.09752 0.09971 0.10680 0.10957 0.11071 0.11530 0.11640 0.11767 0.12124 0.12462 0.12524 0.12689 0.13115 0.13326 0.13553 0.13959 0.14227 0.14351 0.14723 0.14969 0.15216 0.15532 0.15786 0.16354 0.16539 0.16780 0.17029 0.17408 0.17684 0.17867 0.18238 0.18311 0.18584 0.19062 0.19223 0.19438 0.19726 0.19973 0.20155 0.20288 0.20695 0.21007 0.21215 0.21360 0.21654 0.21834 0.22198 0.22322 0.22510 0.22831 0.23061 0.23265 0.23313 0.23667 0.23994 0.24409 0.24666 0.24881 0.24924 0.25211 0.25490 0.25617 0.25722 0.26113 0.26251 0.26540 0.27071 0.27226 0.27664 0.27905 0.28441 0.28784 0.28933 0.29466 0.29685 0.29909 0.29983 0.30167 0.30503 0.30853 0.31240 0.31400 0.31697 0.32261 0.32391 0.32578 0.32856 0.33410 0.34202 0.34355 0.34414 0.34739 0.34967 0.35395 0.35710 0.36505 0.36807 0.37571 0.37972 0.38423 0.38902 0.39345 0.40595 0.41461 0.41896 0.42771 0.43887 0.44276 0.44759 0.44851 0.46056 0.46513 0.46620 0.47065 0.47674 0.47930 0.49050 0.49440 0.49649 0.50379 0.50633 0.51123 0.51862 0.52052 0.53178 0.53370 0.53699 0.54850 0.55042 0.55513 0.55820 0.56286 0.56403 0.56845 0.57436 0.58211 0.58380 0.58535 0.59162 0.60046 0.60185 0.60483 0.61320 0.61514 0.62128 0.62570 0.63117 0.63816 0.64568 0.64580 0.65541 0.66233 0.66533 0.66892 0.67390 0.67935 0.68321 0.68880 0.69306 0.69850 0.70153 0.70643 0.70868 0.71268 0.71719 0.72031 0.72410 0.72547 0.73048 0.73217 0.73530 0.73813 0.74925 0.75546 0.76021 0.76133 0.76971 0.77217 0.77882 0.78808 0.79473 0.80152 0.81103 0.81298 0.82655 0.83133 0.83714 0.84087 0.84556 0.84723 0.85300 0.85666 0.86143 0.86374 0.86642 0.86949 0.87481 0.88229 0.88471 0.89545 0.89786 0.90453 0.90972 0.91344 0.92036 0.92503 0.92655 0.94357 0.94844 0.95123 0.95361 0.96397 0.97276 0.97969 0.98043 0.98476 0.99198 0.99889 1.01284 1.02035 1.02898 1.03392 1.04154 1.05330 1.05943 1.05981 1.06699 1.07313 1.08340 1.09244 1.10375 1.10516 1.11554 1.11853 1.12784 1.14445 1.15245 1.15948 1.17230 1.19201 1.20111 1.20832 1.22071 1.22867 1.24367 1.25339 1.25635 1.26814 1.27082 1.28034 1.29993 1.30770 1.31506 1.32030 1.33139 1.34003 1.34742 1.36720 1.38776 1.39765 1.40884 1.43219 1.43974 1.44676 1.45578 1.46617 1.47616 1.48288 1.49711 1.50366 1.50570 1.50893 1.52340 1.52850 1.53636 1.54166 1.54566 1.54914 1.55565 1.56673 1.57426 1.57993 1.58161 1.58671 1.58916 1.60010 1.60841 1.61540 1.62130 1.62614 1.63297 1.64510 1.64720 1.66098 1.66696 1.67027 1.67436 1.68203 1.68297 1.70692 1.71681 1.71740 1.72243 1.72777 1.73588 1.73894 1.74822 1.75863 1.76822 1.77841 1.79113 1.79392 1.80329 1.81025 1.81216 1.82508 1.82814 1.83443 1.84374 1.84914 1.85571 1.86329 1.87637 1.91007 1.91380 1.91962 1.92788 1.93113 1.93724 1.94783 1.94983 1.95357 1.96028 1.97170 1.97278 1.98012 1.98472 1.98813 1.99295 2.00723 2.01613 2.02346 2.02813 2.04450 2.05051 2.05538 2.06063 2.06969 2.09073 2.10084 2.10411 2.12730 2.15218 2.16687 2.17517 2.19000 2.19883 2.21153 2.22437 2.22944 2.24187 2.25281 2.27130 2.28243 2.28276 2.30288 2.30725 2.31945 2.32388 2.34195 2.36104 2.37170 2.38313 2.40444 2.41029 2.41636 2.41892 2.42706 2.43205 2.45091 2.46344 2.48247 2.48377 2.48963 2.50955 2.51752 2.52964 2.54157 2.54650 2.55556 2.56271 2.57032 2.57518 2.58814 2.60024 2.60451 2.61458 2.62660 2.62964 2.64441 2.64833 2.65736 2.66553 2.67565 2.68597 2.69402 2.70582 2.70966 2.71537 2.72979 2.74011 2.74505 2.75029 2.76305 2.76897 2.77085 2.77416 2.78399 2.79600 2.80248 2.80947 2.81394 2.82872 2.82970 2.85268 2.85999 2.86869 2.87617 2.88139 2.89016 2.90001 2.91783 2.93735 2.94039 2.94714 2.95285 2.95983 2.96814 2.97676 2.99559 3.00928 3.01126 3.03377 3.04304 3.06323 3.08467 3.09987 3.10909 3.13358 3.14609 3.17147 3.18131 3.19964 3.21050 3.22078 3.23761 3.26266 3.27569 3.28991 3.32434 3.35805 3.36201 3.38494 3.38854 3.39808 3.41648 3.43554 3.47451 3.50787 3.51850 3.53970 3.56378 3.61326 3.63344 3.66752 3.71383 3.73339 3.74627 3.80492 3.80935 3.81712 3.82374 3.84448 3.84774 3.85986 3.87158 3.88942 3.93565 3.99624 4.01000 4.03084 4.05716 4.11528 4.12967 4.16209 4.16273 4.16543 4.22448 4.24873 4.31259 4.41436 4.44370 4.84628 4.85204 4.89456 4.99033 5.10753 5.17611 5.36051 5.40705 5.74927 5.83347 9.77123 9.79598 23.54066 23.62471 23.73993 23.79121 23.85889 23.88242 23.90288 23.95499 23.96711 23.96838 23.97916 23.99837 24.01887 24.06297 24.07019 24.07568 24.09919 24.15673 24.16623 24.20036 25.83075 25.89187 26.11125 26.23324 26.61173 26.67233 35.59275 49.94062 50.05864 215.76208 215.79204 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 0.386490 0.391413 -0.111402 -0.381413 0.250636 0.391465 -0.462783 -0.575854 -0.757974 -0.129326 -1.423042 1.729504 -0.047804 -0.738545 -0.778198 0.637441 0.511994 0.731819 -0.590720 -0.626294 -0.479763 -0.514751 -0.372577 -0.292778 -0.206811 0.169286 0.174607 0.174398 0.179302 0.179677 0.191726 0.224488 0.204287 0.178296 0.180599 0.199542 0.189329 0.186979 0.200297 0.171144 0.163331 0.163350 0.164585 0.164048 -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 0.386490 0.391413 -0.111402 -0.381413 0.250636 0.391465 -0.462783 -0.057563 -0.207270 0.299449 -1.423042 1.729504 -0.047804 -0.560249 -0.597599 0.637441 0.511994 0.731819 -0.014869 -0.425997 -0.308619 -0.351420 -0.209227 -0.128193 -0.042763 -0.00000 1.07504115e+00 2.56442420e+00 1.28963198e+00 3.94470393e+02 3.00959978e+01 4.18500742e+02 1.24997229e+01 4.01069068e-01 3.68207305e+02 -6.1689 0.0008 0.0015 0.0016 2.7372 6.2643 16.0384 17.0457 35.3011 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 15.9030 16.9760 35.1737 49.8330 68.8950 80.0483 97.0247 122.6535 141.3083 157.5717 171.2002 179.3617 189.6567 204.2321 209.3027 228.1803 248.7597 276.4293 287.9251 296.1392 316.6066 340.3445 356.3043 392.0120 402.5348 412.2296 416.0915 420.2883 439.6490 450.6601 466.4735 501.5363 535.5327 547.8955 554.3439 555.4528 593.3783 615.3829 621.8012 633.6929 678.6445 702.4616 715.9881 739.1034 769.3768 781.3790 792.5219 805.1289 859.5356 864.7401 872.7325 888.3929 901.2486 910.5307 941.1500 953.5809 961.2799 998.0458 1006.7236 1010.0038 1013.2897 1014.8137 1032.4491 1038.8330 1050.3342 1057.1148 1071.6951 1101.3249 1109.7906 1125.6026 1137.9511 1147.5575 1156.4514 1176.9049 1193.1313 1199.7112 1202.7981 1242.7697 1261.7663 1287.7103 1303.9783 1318.4111 1333.1446 1340.7245 1350.4599 1373.2917 1403.3117 1410.9767 1421.8374 1442.6727 1450.7852 1463.3060 1466.0017 1468.2026 1470.6406 1484.7405 1487.3865 1495.9572 1506.9921 1512.4814 1521.0518 1594.1196 1604.9065 1611.3058 1623.2564 1637.7506 1653.5344 3011.3039 3035.0089 3038.5654 3051.2247 3089.1293 3111.4914 3115.4729 3120.2395 3140.8482 3156.7067 3164.3156 3169.7627 3177.8937 3184.3709 3192.5973 3209.2113 3213.3285 3219.9670 3224.7987 10.3542 8.1313 4.7058 3.9147 4.5906 5.2948 3.7404 2.3071 2.3063 8.2405 6.7654 4.2999 3.3126 4.7410 4.4419 4.8101 3.7664 1.3327 2.8354 3.8926 3.0818 2.7425 3.9722 1.4454 4.7213 2.6198 3.6214 3.0641 7.4314 3.6955 4.7946 4.7938 5.1773 4.5097 4.8712 4.1891 4.1295 4.4758 3.8294 6.3676 4.9790 2.2495 1.6880 4.5889 2.6241 10.9239 7.5826 4.8703 3.1686 1.2965 1.5452 1.5588 1.3890 2.8148 1.5325 1.9436 1.7389 1.3787 3.0803 5.8216 1.3228 4.9582 5.8236 1.3301 1.9371 1.7394 2.6157 1.6494 2.1450 2.3030 2.8301 1.7770 2.3531 1.0993 2.2746 1.1826 2.6616 3.9177 3.4072 1.9988 4.1735 4.3750 2.0337 1.4148 1.4570 2.2157 1.2233 1.5611 1.2228 2.6861 1.0772 1.2953 2.4769 1.6528 1.4603 1.0574 1.0607 1.0644 1.0735 1.1113 2.2667 6.4375 7.5732 6.0247 6.4120 5.7054 7.9365 1.0729 1.0412 1.0354 1.0365 1.0991 1.1035 1.1037 1.1025 1.1024 1.0989 1.0864 1.0882 1.0919 1.0950 1.0986 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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:2.2712,-1.5593,-3.1484;4.9188,-1.3606,1.5885;-2.3668,2.8414,-.7176;-.5313,-.1496,1.1836;-.3642,1.8118,.0154;1.0494,2.0544,.4575;1.9045,.8343,.0715;1.0492,2.3525,1.9661;1.6516,3.2706,-.2709;-1.0062,2.5578,-1.0547;-1.0391,.6958,.43;-2.4583,.5969,.004;-3.09,1.7084,-.4476;2.8963,.338,.9184;1.7274,.249,-1.187;-3.1524,-.6887,.2806;2.523,-.8223,-1.5636;3.676,-.7355,.5007;-4.5442,1.9153,-.6861;3.5133,-1.3435,-.737;-2.7171,-1.8603,-.355;-4.2158,-.7711,1.1878;-3.3429,-3.0796,-.1048;-4.8457,-1.9908,1.4367;-4.4122,-3.1482,.7906;2.0487,2.6335,2.3022;.3842,3.1969,2.1557;.7089,1.4979,2.5489;1.6576,3.1413,-1.3549;2.6859,3.3777,.0597;1.1177,4.1889,-.0159;-.5298,3.5163,-1.2084;-1.0114,1.9796,-1.9868;3.0626,.7639,1.897;.9677,.6159,-1.8641;-4.9339,2.639,.0376;-5.1082,.9905,-.5927;-4.6927,2.3345,-1.6848;4.1245,-2.1812,-1.0421;-1.8861,-1.81,-1.0502;-4.5475,.1232,1.703;-2.9972,-3.9753,-.6089;-5.6698,-2.036,2.1401;-4.9001,-4.0967,.9852; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.1254999999997 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:2.2712,-1.5593,-3.1484;4.9188,-1.3606,1.5885;-2.3668,2.8414,-.7176;-.5313,-.1496,1.1836;-.3642,1.8118,.0154;1.0494,2.0544,.4575;1.9045,.8343,.0715;1.0492,2.3525,1.9661;1.6516,3.2706,-.2709;-1.0062,2.5578,-1.0547;-1.0391,.6958,.43;-2.4583,.5969,.004;-3.09,1.7084,-.4476;2.8963,.338,.9184;1.7274,.249,-1.187;-3.1524,-.6887,.2806;2.523,-.8223,-1.5636;3.676,-.7355,.5007;-4.5442,1.9153,-.6861;3.5133,-1.3435,-.737;-2.7171,-1.8603,-.355;-4.2158,-.7711,1.1878;-3.3429,-3.0796,-.1048;-4.8457,-1.9908,1.4367;-4.4122,-3.1482,.7906;2.0487,2.6335,2.3022;.3842,3.1969,2.1557;.7089,1.4979,2.5489;1.6576,3.1413,-1.3549;2.6859,3.3777,.0597;1.1177,4.1889,-.0159;-.5298,3.5163,-1.2084;-1.0114,1.9796,-1.9868;3.0626,.7639,1.897;.9677,.6159,-1.8641;-4.9339,2.639,.0376;-5.1082,.9905,-.5927;-4.6927,2.3345,-1.6848;4.1245,-2.1812,-1.0421;-1.8861,-1.81,-1.0502;-4.5475,.1232,1.703;-2.9972,-3.9753,-.6089;-5.6698,-2.036,2.1401;-4.9001,-4.0967,.9852; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/oxaziclomefone/gauss #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxaziclomefone CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 2467.8567935706 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 -0.0538410349 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.430248 0.000000 6.839998 8.720942 0.000000 5.348545 5.597725 3.991131 0.000000 5.321477 6.359934 2.368071 2.288984 0.000000 5.249146 5.283327 3.697385 2.807731 1.500883 0.000000 4.028756 4.025585 4.784830 2.852664 2.470893 1.539083 0.000000 6.553843 5.376209 4.371478 3.061130 2.468876 1.537766 2.574117 0.000000 5.656155 5.964958 4.065789 4.310207 2.504657 1.540211 2.473252 2.491938 0.000000 5.663468 7.579335 1.430141 3.544742 1.453890 2.601115 3.565205 3.659509 2.861138 0.000000 5.371013 6.408394 2.771908 1.241075 1.368549 2.491710 2.968542 3.076564 3.789551 2.381734 0.000000 6.078980 7.795079 2.359473 2.379388 2.421005 3.825423 4.369677 4.385651 4.910700 2.659833 1.484993 0.000000 6.834804 8.815123 1.371034 3.558061 2.766838 4.251378 5.096917 4.834665 4.995444 2.330778 2.449899 1.355974 0.000000 4.530851 2.724863 6.053378 3.472256 3.690277 2.563082 1.395456 2.927083 3.400603 4.904086 3.981688 5.438211 6.291280 0.000000 2.722580 4.525493 4.868565 3.298538 2.874451 2.534461 1.399192 3.850559 3.158368 3.580544 3.235389 4.365664 5.087633 2.409788 0.000000 6.475325 8.203999 3.751712 2.824161 3.754557 5.021052 5.285303 5.453697 6.249631 4.114475 2.530797 1.486938 2.506063 6.168217 5.181193 0.000000 1.765790 3.995732 6.168312 4.162728 4.215080 3.812007 2.408356 4.970912 4.379776 4.913131 4.355145 5.411474 6.257458 2.765095 1.386527 5.968921 0.000000 3.995980 1.765967 7.127002 4.302521 4.800779 3.832024 2.405603 4.310850 4.554429 5.931981 4.928099 6.296944 7.256167 1.390968 2.759544 6.832105 2.366105 0.000000 8.036503 10.269119 2.366427 4.884962 4.239771 5.711067 6.582412 6.205767 6.355859 3.614749 3.875431 2.562413 1.488072 7.773274 6.508489 3.106911 7.629539 8.718279 0.000000 2.721005 2.717370 7.217247 4.633905 5.055313 4.363807 2.825684 5.199874 4.997307 5.978823 5.122952 6.322445 7.280222 2.438900 2.434743 6.774576 1.391245 1.388555 8.691714 0.000000 5.725056 7.895220 4.728642 3.173578 4.376916 5.492881 5.366695 6.109009 6.739319 4.789172 3.156790 2.496688 3.589296 6.161514 4.989466 1.402107 5.476925 6.547530 4.207496 6.263477 0.000000 7.842470 9.162411 4.483238 3.736569 4.783400 6.019937 6.425043 6.171132 7.272487 5.139255 3.580147 2.522214 3.176417 7.203120 6.480885 1.400283 7.279023 7.921823 3.291800 7.985730 2.410948 0.000000 6.564463 8.606848 6.032124 4.260269 5.728215 6.779851 6.548582 7.286030 8.080661 6.175966 4.454958 3.782944 4.806891 7.187069 6.161030 2.429191 6.452283 7.424759 5.170123 7.100789 1.393170 2.786016 0.000000 8.476923 9.785951 5.842609 4.697632 6.046770 7.216268 7.443714 7.341216 8.532993 6.452786 4.766647 3.801086 4.507425 8.101212 7.423304 2.428861 8.041399 8.664384 4.455891 8.661197 2.785328 1.395121 2.412468 0.000000 7.918769 9.534096 6.506482 4.920106 6.448945 7.550323 7.501806 7.840027 8.893653 6.896723 5.126785 4.296778 5.183455 8.098358 7.290139 2.810072 7.684297 8.445387 5.276164 8.270652 2.417540 2.418102 1.396341 1.394665 0.000000 6.880202 4.969853 5.353379 3.956402 3.424449 2.176413 2.869505 1.091321 2.680342 4.539490 4.098100 5.453622 5.901184 2.811169 4.238355 6.494228 5.206870 4.152530 7.274104 5.215149 7.068789 7.216477 8.215960 8.346574 8.800910 0.000000 7.369902 6.454094 3.993761 3.603089 2.657059 2.152176 3.498196 1.091429 2.738573 3.556493 3.355566 4.412453 4.589506 4.001897 4.654923 5.578700 5.878918 5.388801 5.831653 6.226890 6.441858 6.151637 7.641724 7.401430 8.070323 1.763368 0.000000 6.651744 5.178474 4.683430 2.473160 2.769256 2.190762 2.829714 1.088872 3.461471 4.129263 2.861599 4.161631 4.843079 2.964563 4.068676 4.983595 5.058328 4.241119 6.183449 5.170607 5.607865 5.590569 6.664307 6.652945 7.134713 1.773500 1.773857 0.000000 5.068418 6.290238 4.085567 4.697389 2.780841 2.199147 2.723629 3.467235 1.091779 2.743443 4.054520 5.026081 5.041509 3.815907 2.898040 6.362388 4.062350 4.748395 6.357147 4.892718 6.719691 7.501313 8.078848 8.742119 9.000242 3.712873 3.734874 4.340562 0.000000 5.902387 5.456662 5.140197 4.904656 3.428909 2.141875 2.660855 2.713743 1.091194 3.942845 4.605002 5.847993 6.033739 3.165723 3.501750 7.118320 4.505769 4.253646 7.414189 4.858913 7.536701 8.131399 8.835773 9.351055 9.669832 2.447176 3.118298 3.692982 1.764812 0.000000 6.647187 6.915264 3.801231 4.793810 2.801399 2.187502 3.446830 2.702917 1.092411 2.872360 4.129513 5.068591 4.903491 4.343568 4.155287 6.489423 5.429796 5.573370 6.138036 6.071785 7.170331 7.382204 8.528540 8.709799 9.223008 2.942804 2.497621 3.739901 1.783807 1.767280 0.000000 6.113166 7.829096 2.017601 4.377208 2.104855 2.721475 3.841493 3.731631 2.386992 1.081321 3.301380 3.702954 3.225209 5.134510 3.971215 5.174631 5.316865 6.219976 4.353310 6.339255 5.866851 6.140824 7.255125 7.480039 7.967722 4.444368 3.500670 4.441318 2.224180 3.459539 2.142105 0.000000 4.964710 7.688143 2.047130 3.849049 2.110857 3.198006 3.748399 4.473304 3.420884 1.096866 2.736792 2.822920 2.600675 5.138587 3.336975 4.104233 4.530062 5.960839 3.765225 5.751301 4.507431 5.283242 5.879909 6.495096 6.750868 5.309170 4.537637 4.874830 2.978668 4.451207 3.646693 1.788642 0.000000 5.610673 2.838022 6.374175 3.776200 4.047396 2.791123 2.163084 2.565560 3.601989 5.337208 4.356687 5.838752 6.651639 1.080224 3.399931 6.583965 3.844905 2.138776 8.115546 3.403310 6.735231 7.472271 7.733700 8.386942 8.508883 2.165016 3.627682 2.550173 4.266309 3.217094 4.378707 5.488598 5.758430 0.000000 2.842477 5.607006 4.169713 3.481617 2.595483 2.732374 2.161402 4.206301 3.170747 2.884872 3.049073 3.902287 4.434607 3.396892 1.081705 4.824616 2.139495 3.841043 5.784297 3.404297 4.689039 6.173107 5.944198 7.175383 7.082358 4.753660 4.812627 4.507728 2.667025 3.779037 4.025541 3.329414 2.406601 4.307749 0.000000 8.926868 10.746091 2.683556 5.335928 4.644071 6.026497 7.072589 6.292761 6.622877 4.077595 4.370325 3.209411 2.121614 8.208698 7.182223 3.782422 8.375521 9.259223 1.095096 9.370975 5.031058 3.669750 5.937467 4.837374 5.859294 7.340693 5.751572 6.280959 6.755720 7.655616 6.247150 4.660269 4.463082 8.421264 6.522187 0.000000 8.215133 10.527453 3.310153 5.040153 4.852874 6.336543 7.045809 6.805614 7.141235 4.415503 4.206035 2.744728 2.146985 8.172010 6.901339 2.721764 7.903430 9.018783 1.087249 8.933028 3.728384 2.658886 4.463194 3.616036 4.418988 7.893153 6.526058 6.630735 7.140294 8.177635 7.023142 5.265025 4.439140 8.544749 6.218871 1.773447 0.000000 8.111631 10.805037 2.569498 5.631584 4.679701 6.135114 6.989786 6.804275 6.566937 3.746600 4.528389 3.296071 2.119201 8.267698 6.768583 3.921098 7.876882 9.178047 1.093208 9.042298 4.823580 4.257156 5.799161 5.336213 6.022175 7.837836 6.424035 6.913829 6.409828 7.653461 6.323293 4.353491 3.710651 8.685631 5.918268 1.765631 1.780890 0.000000 2.873660 2.867849 8.213943 5.545996 6.100025 5.444737 3.906631 6.249898 6.035959 6.984439 6.091546 7.221138 8.217805 3.420264 3.416619 7.545169 2.164158 2.161346 9.594552 1.080967 6.883538 8.747695 7.579435 9.308318 8.784569 6.218867 7.289729 6.172312 5.874774 5.846833 7.118508 7.358812 6.677008 4.294182 4.297066 10.317709 9.772688 9.927091 0.000000 4.663457 7.312378 4.688016 3.095482 4.070467 5.081709 4.755865 5.919442 6.239777 4.455551 3.031023 2.689195 3.767209 5.599985 4.161147 2.152106 4.547399 5.873405 4.590916 5.428514 1.084616 3.393448 2.151251 3.869939 3.400064 6.816541 6.364065 5.534402 6.096426 7.003412 6.788190 5.498542 4.000453 6.308746 3.832993 5.501463 4.293549 5.045450 6.022033 0.000000 8.535828 9.582551 4.243029 4.058782 4.816579 6.050307 6.692902 6.030052 7.227049 5.106171 3.775852 2.734172 3.043361 7.488091 6.909545 2.151502 7.845760 8.355203 2.986554 8.548737 3.394092 1.084069 3.870008 2.151467 3.398999 7.083097 5.828762 5.498662 7.547401 8.100288 7.181838 6.010884 5.437357 7.639460 6.586718 3.041728 2.517341 4.048200 9.383461 4.289561 0.000000 6.327829 8.621410 6.846639 4.891814 6.388457 7.339583 6.900795 7.940063 8.615581 6.844256 5.170310 4.644415 5.686714 7.461245 6.363994 3.408313 6.428473 7.500671 6.090831 7.023509 2.148519 3.870394 1.084392 3.396990 2.155158 8.809742 8.397496 7.325530 8.536398 9.317303 9.161789 7.910176 6.426715 8.090809 6.194782 6.922210 5.395882 6.621543 7.356998 2.473395 4.954373 0.000000 9.552645 10.624411 6.547149 5.556727 6.889783 8.044260 8.359809 8.027045 9.358126 7.284139 5.641805 4.669955 5.231789 8.972498 8.426655 3.407393 9.072559 9.577230 4.986692 9.648107 3.869689 2.149619 3.397463 1.084390 2.153998 9.022492 8.002174 7.303683 9.628629 10.171252 9.458734 8.274008 7.406538 9.173484 8.192851 5.178560 4.116219 5.889432 10.299282 4.954293 2.472403 4.296536 0.000000 8.657500 10.210849 7.579936 5.891180 7.511716 8.573920 8.452925 8.828861 9.938816 7.975396 6.179303 5.381021 6.247325 8.969676 8.217528 3.894330 8.504167 9.224071 6.250196 9.018438 3.400521 3.401370 2.155851 2.154494 1.084262 9.763015 9.082512 8.075082 10.043406 10.689841 10.289251 9.048188 7.802390 9.373483 8.047338 6.802144 5.330419 6.966536 9.445805 4.296095 4.295060 2.485377 2.484483 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:-2.477,-1.6582,2.9663;-4.9435,-1.2899,-1.8575;2.3336,2.7034,.8169;.5109,-.202,-1.2241;.3395,1.7334,-.014;-1.0518,2.0159,-.5012;-1.9444,.8047,-.1772;-.9899,2.3504,-2.0008;-1.6562,3.2263,.2349;.9562,2.4399,1.097;1.0071,.6141,-.4316;2.4073,.4756,.0432;3.0438,1.5625,.5452;-2.9139,.3497,-1.0718;-1.8255,.1856,1.0719;3.0856,-.817,-.2399;-2.6555,-.8779,1.3923;-3.7296,-.7172,-.7098;4.492,1.7335,.8416;-3.6248,-1.3582,.5175;2.6041,-1.9944,.3499;4.18,-.8993,-1.1095;3.2144,-3.2199,.0922;4.7943,-2.1254,-1.3658;4.3145,-3.2889,-.7651;-1.9706,2.6601,-2.366;-.3018,3.1853,-2.1449;-.6453,1.5034,-2.592;-1.7048,3.0709,1.3145;-2.6753,3.3628,-.1303;-1.0952,4.1393,.0227;.4935,3.404,1.2572;.9155,1.8393,2.0139;-3.0355,.8026,-2.0449;-1.0843,.5201,1.7852;4.9224,2.4663,.1509;5.0407,.7998,.7458;4.6117,2.1251,1.8552;-4.2633,-2.1903,.779;1.7491,-1.9438,1.0153;4.5481,.0002,-1.5898;2.8327,-4.1202,.5609;5.6428,-2.1705,-2.0396;4.7904,-4.2423,-.9654; 0.2595742 0.1206044 0.1064971 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= 1.30D-06 NBF= 680 NBsUse= 676 1.00D-06 EigRej= 9.98D-07 NBFU= 676 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= 692 692 692 692 692 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1899.54445915218 -1899.54445915 1 1.893070522530e+03 -9.401801506524e+03 3.141370534400e+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. PT1222.400S 2023-05-31T21:30:02.000 -101.56219 -101.56208 -19.17345 -19.10037 -14.35154 -10.28533 -10.26442 -10.25860 -10.24970 -10.24957 -10.24101 -10.20434 -10.19686 -10.19063 -10.18944 -10.18942 -10.18571 -10.17574 -10.17552 -10.17519 -10.17494 -10.17454 -10.17030 -10.16463 -10.15671 -9.47686 -9.47667 -7.24134 -7.24116 -7.23177 -7.23159 -7.23139 -7.23121 -1.09829 -1.04704 -0.94688 -0.91340 -0.87900 -0.86658 -0.84395 -0.81910 -0.80325 -0.76073 -0.75178 -0.74931 -0.74290 -0.71841 -0.70857 -0.68486 -0.64377 -0.62186 -0.61264 -0.60728 -0.60660 -0.57395 -0.54821 -0.54412 -0.52315 -0.52136 -0.50829 -0.49895 -0.47593 -0.47019 -0.46066 -0.45605 -0.45478 -0.44444 -0.44266 -0.44040 -0.43049 -0.42523 -0.42056 -0.41884 -0.40931 -0.40374 -0.40146 -0.39746 -0.39060 -0.38672 -0.37855 -0.37560 -0.37042 -0.36912 -0.35760 -0.35375 -0.34999 -0.34524 -0.33946 -0.32816 -0.32542 -0.32258 -0.28344 -0.27212 -0.26589 -0.26031 -0.25693 -0.25549 -0.23606 -0.04391 -0.03236 -0.03086 -0.01994 -0.01693 -0.00839 0.00062 0.01144 0.01461 0.01689 0.02238 0.02758 0.03029 0.03609 0.03896 0.04318 0.04443 0.04997 0.05148 0.05557 0.05886 0.06267 0.06337 0.06866 0.06972 0.07243 0.07904 0.08214 0.08383 0.08605 0.08902 0.09327 0.09451 0.09752 0.09971 0.10680 0.10957 0.11071 0.11530 0.11640 0.11767 0.12124 0.12462 0.12524 0.12689 0.13115 0.13326 0.13553 0.13959 0.14227 0.14351 0.14723 0.14969 0.15216 0.15532 0.15786 0.16354 0.16539 0.16780 0.17029 0.17408 0.17684 0.17867 0.18238 0.18311 0.18584 0.19062 0.19223 0.19438 0.19726 0.19973 0.20155 0.20288 0.20695 0.21007 0.21215 0.21360 0.21654 0.21834 0.22198 0.22322 0.22510 0.22831 0.23061 0.23265 0.23313 0.23667 0.23994 0.24409 0.24666 0.24881 0.24924 0.25211 0.25490 0.25617 0.25722 0.26113 0.26251 0.26540 0.27071 0.27226 0.27664 0.27905 0.28441 0.28784 0.28933 0.29466 0.29685 0.29909 0.29983 0.30167 0.30503 0.30853 0.31240 0.31400 0.31697 0.32261 0.32391 0.32578 0.32856 0.33410 0.34202 0.34355 0.34414 0.34739 0.34967 0.35395 0.35710 0.36505 0.36807 0.37571 0.37972 0.38423 0.38902 0.39345 0.40595 0.41461 0.41896 0.42771 0.43887 0.44276 0.44759 0.44851 0.46056 0.46513 0.46620 0.47065 0.47674 0.47930 0.49050 0.49440 0.49649 0.50379 0.50633 0.51123 0.51862 0.52052 0.53178 0.53370 0.53699 0.54850 0.55042 0.55513 0.55820 0.56286 0.56403 0.56845 0.57436 0.58211 0.58380 0.58535 0.59162 0.60046 0.60185 0.60483 0.61320 0.61514 0.62128 0.62570 0.63117 0.63816 0.64568 0.64580 0.65541 0.66233 0.66533 0.66892 0.67390 0.67935 0.68321 0.68880 0.69306 0.69850 0.70153 0.70643 0.70868 0.71268 0.71719 0.72031 0.72410 0.72547 0.73048 0.73217 0.73530 0.73813 0.74925 0.75546 0.76021 0.76133 0.76971 0.77217 0.77882 0.78808 0.79473 0.80152 0.81103 0.81298 0.82655 0.83133 0.83714 0.84087 0.84556 0.84723 0.85300 0.85666 0.86143 0.86374 0.86642 0.86949 0.87481 0.88229 0.88471 0.89545 0.89786 0.90453 0.90972 0.91344 0.92036 0.92503 0.92655 0.94357 0.94844 0.95123 0.95361 0.96397 0.97276 0.97969 0.98043 0.98476 0.99198 0.99889 1.01284 1.02035 1.02898 1.03392 1.04154 1.05330 1.05943 1.05981 1.06699 1.07313 1.08340 1.09244 1.10375 1.10516 1.11554 1.11853 1.12784 1.14445 1.15245 1.15948 1.17230 1.19201 1.20111 1.20832 1.22071 1.22867 1.24367 1.25339 1.25635 1.26814 1.27082 1.28034 1.29993 1.30770 1.31506 1.32030 1.33139 1.34003 1.34742 1.36720 1.38776 1.39765 1.40884 1.43219 1.43974 1.44676 1.45578 1.46617 1.47616 1.48288 1.49711 1.50366 1.50570 1.50893 1.52340 1.52850 1.53636 1.54166 1.54566 1.54914 1.55565 1.56673 1.57426 1.57993 1.58161 1.58671 1.58916 1.60010 1.60841 1.61540 1.62130 1.62614 1.63297 1.64510 1.64720 1.66098 1.66696 1.67027 1.67436 1.68203 1.68297 1.70692 1.71681 1.71740 1.72243 1.72777 1.73588 1.73894 1.74822 1.75863 1.76822 1.77841 1.79113 1.79392 1.80329 1.81025 1.81216 1.82508 1.82814 1.83443 1.84374 1.84914 1.85571 1.86329 1.87637 1.91007 1.91380 1.91962 1.92788 1.93113 1.93724 1.94783 1.94983 1.95357 1.96028 1.97170 1.97278 1.98012 1.98472 1.98813 1.99295 2.00723 2.01613 2.02346 2.02813 2.04450 2.05051 2.05538 2.06063 2.06969 2.09073 2.10084 2.10411 2.12730 2.15218 2.16687 2.17517 2.19000 2.19883 2.21153 2.22437 2.22944 2.24187 2.25281 2.27130 2.28243 2.28276 2.30288 2.30725 2.31945 2.32388 2.34195 2.36104 2.37170 2.38313 2.40444 2.41029 2.41636 2.41892 2.42706 2.43205 2.45091 2.46344 2.48247 2.48377 2.48963 2.50955 2.51752 2.52964 2.54157 2.54650 2.55556 2.56271 2.57032 2.57518 2.58814 2.60024 2.60451 2.61458 2.62660 2.62964 2.64441 2.64833 2.65736 2.66553 2.67565 2.68597 2.69402 2.70582 2.70966 2.71537 2.72979 2.74011 2.74505 2.75029 2.76305 2.76897 2.77085 2.77416 2.78399 2.79600 2.80248 2.80947 2.81394 2.82872 2.82970 2.85268 2.85999 2.86869 2.87617 2.88139 2.89016 2.90001 2.91783 2.93735 2.94039 2.94714 2.95285 2.95983 2.96814 2.97676 2.99559 3.00928 3.01126 3.03377 3.04304 3.06323 3.08467 3.09987 3.10909 3.13358 3.14609 3.17147 3.18131 3.19964 3.21050 3.22078 3.23761 3.26266 3.27569 3.28991 3.32434 3.35805 3.36201 3.38494 3.38854 3.39808 3.41648 3.43554 3.47451 3.50787 3.51850 3.53970 3.56378 3.61326 3.63344 3.66752 3.71383 3.73339 3.74627 3.80492 3.80935 3.81712 3.82374 3.84448 3.84774 3.85986 3.87158 3.88942 3.93565 3.99624 4.01000 4.03084 4.05716 4.11528 4.12967 4.16209 4.16273 4.16543 4.22448 4.24873 4.31259 4.41436 4.44370 4.84628 4.85204 4.89456 4.99033 5.10753 5.17611 5.36051 5.40705 5.74927 5.83347 9.77123 9.79598 23.54066 23.62471 23.73993 23.79121 23.85889 23.88242 23.90288 23.95499 23.96711 23.96838 23.97916 23.99837 24.01887 24.06297 24.07019 24.07568 24.09919 24.15673 24.16623 24.20036 25.83075 25.89187 26.11125 26.23324 26.61173 26.67233 35.59275 49.94062 50.05864 215.76208 215.79204 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 0.386490 0.391413 -0.111402 -0.381413 0.250636 0.391465 -0.462782 -0.575854 -0.757974 -0.129326 -1.423042 1.729504 -0.047804 -0.738545 -0.778198 0.637441 0.511994 0.731819 -0.590720 -0.626294 -0.479763 -0.514751 -0.372577 -0.292778 -0.206811 0.169286 0.174607 0.174398 0.179302 0.179677 0.191726 0.224488 0.204287 0.178296 0.180599 0.199542 0.189329 0.186979 0.200297 0.171144 0.163331 0.163350 0.164585 0.164048 -0.00000 2.7325 6.5181 3.2779 7.7908 -153.0484 -146.7529 -165.3288 -5.9496 -0.2251 -0.8305 1.9950 8.2905 -10.2855 -5.9496 -0.2251 -0.8305 120.7301 10.4204 6.0087 -1.6636 17.9134 -16.5819 12.0125 28.4279 7.0260 15.3352 -8958.8605 -3284.2835 -1905.3888 86.4968 -201.1641 -104.9540 -5.1301 66.2519 4.5488 -1979.2771 -1847.0211 -893.5877 31.0452 -19.5632 5.9915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2023-05-31T00:00:00.000 0 Wavefunction oxaziclomefoneCONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1899.5444592 RMSD=4.377e-09 Dipole=-1.0680465,2.6166252,-1.1864587 Quadrupole=1.6446568,5.9473927,-7.5920495,4.5469772,-0.3796464,0.7954383 PG=C01 [X(C20H19Cl2N1O2)] 0 2.2711537238 -1.5593204517 -3.148350703 0 4.9187897413 -1.3606463915 1.5885413669 0 -2.3667662483 2.8414233092 -0.7175637841 0 -0.5313285318 -0.1495561527 1.1835761764 0 -0.3641712059 1.8117586144 0.0153503602 0 1.0494389412 2.0543800201 0.457494304 0 1.9044508972 0.8342520032 0.0714654762 0 1.049188196 2.3524737034 1.9660915457 0 1.6515538636 3.270609067 -0.2708569807 0 -1.0061836836 2.5577944827 -1.0547187081 0 -1.0391037344 0.6957580194 0.4300011581 0 -2.4582524082 0.5968674927 0.0040405991 0 -3.0900444432 1.7084081742 -0.4476016838 0 2.8962888467 0.3379505837 0.9183657406 0 1.727356274 0.2489971535 -1.1870465078 0 -3.1523517693 -0.6887228708 0.2805676193 0 2.5229620246 -0.8222960709 -1.5636104865 0 3.6760465815 -0.7355079419 0.5006853372 0 -4.5442306264 1.9153360055 -0.6861008096 0 3.5132802948 -1.343469014 -0.7370442001 0 -2.7171392673 -1.8602638628 -0.3550305136 0 -4.2158445791 -0.7710663112 1.1877589073 0 -3.3429147807 -3.0795704851 -0.1047919655 0 -4.8456719922 -1.9907790504 1.4367183232 0 -4.4121698337 -3.1482382664 0.7906113848 0 2.0487237092 2.6334586142 2.3021822575 0 0.3842356501 3.1969249402 2.1557159743 0 0.7089357798 1.4979351114 2.5488730265 0 1.6576176739 3.141328829 -1.3549379176 0 2.6859404057 3.3777305839 0.0597091155 0 1.1176657419 4.1889453965 -0.0159389453 0 -0.5298240105 3.5162944907 -1.2083868244 0 -1.0113926035 1.9796137194 -1.986810484 0 3.0625902807 0.763907214 1.8970328938 0 0.9677373712 0.6158971207 -1.8641348587 0 -4.9339176062 2.6389924051 0.0375702204 0 -5.1082419631 0.990521316 -0.5927212391 0 -4.6926663548 2.3344889574 -1.6847907576 0 4.1244979302 -2.1812276912 -1.042105532 0 -1.8860771629 -1.8100083833 -1.0501573518 0 -4.5474833284 0.1232190077 1.7030011199 0 -2.9972454294 -3.9752590675 -0.6089357782 0 -5.6697806742 -2.0359930131 2.1400686686 0 -4.900134901 -4.096730836 0.9852272018 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.1254999999997 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:2.2712,-1.5593,-3.1484;4.9188,-1.3606,1.5885;-2.3668,2.8414,-.7176;-.5313,-.1496,1.1836;-.3642,1.8118,.0154;1.0494,2.0544,.4575;1.9045,.8343,.0715;1.0492,2.3525,1.9661;1.6516,3.2706,-.2709;-1.0062,2.5578,-1.0547;-1.0391,.6958,.43;-2.4583,.5969,.004;-3.09,1.7084,-.4476;2.8963,.338,.9184;1.7274,.249,-1.187;-3.1524,-.6887,.2806;2.523,-.8223,-1.5636;3.676,-.7355,.5007;-4.5442,1.9153,-.6861;3.5133,-1.3435,-.737;-2.7171,-1.8603,-.355;-4.2158,-.7711,1.1878;-3.3429,-3.0796,-.1048;-4.8457,-1.9908,1.4367;-4.4122,-3.1482,.7906;2.0487,2.6335,2.3022;.3842,3.1969,2.1557;.7089,1.4979,2.5489;1.6576,3.1413,-1.3549;2.6859,3.3777,.0597;1.1177,4.1889,-.0159;-.5298,3.5163,-1.2084;-1.0114,1.9796,-1.9868;3.0626,.7639,1.897;.9677,.6159,-1.8641;-4.9339,2.639,.0376;-5.1082,.9905,-.5927;-4.6927,2.3345,-1.6848;4.1245,-2.1812,-1.0421;-1.8861,-1.81,-1.0502;-4.5475,.1232,1.703;-2.9972,-3.9753,-.6089;-5.6698,-2.036,2.1401;-4.9001,-4.0967,.9852; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/oxaziclomefone/gauss #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxaziclomefone CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 2467.8567935706 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 -0.0538410349 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.430248 0.000000 6.839998 8.720942 0.000000 5.348545 5.597725 3.991131 0.000000 5.321477 6.359934 2.368071 2.288984 0.000000 5.249146 5.283327 3.697385 2.807731 1.500883 0.000000 4.028756 4.025585 4.784830 2.852664 2.470893 1.539083 0.000000 6.553843 5.376209 4.371478 3.061130 2.468876 1.537766 2.574117 0.000000 5.656155 5.964958 4.065789 4.310207 2.504657 1.540211 2.473252 2.491938 0.000000 5.663468 7.579335 1.430141 3.544742 1.453890 2.601115 3.565205 3.659509 2.861138 0.000000 5.371013 6.408394 2.771908 1.241075 1.368549 2.491710 2.968542 3.076564 3.789551 2.381734 0.000000 6.078980 7.795079 2.359473 2.379388 2.421005 3.825423 4.369677 4.385651 4.910700 2.659833 1.484993 0.000000 6.834804 8.815123 1.371034 3.558061 2.766838 4.251378 5.096917 4.834665 4.995444 2.330778 2.449899 1.355974 0.000000 4.530851 2.724863 6.053378 3.472256 3.690277 2.563082 1.395456 2.927083 3.400603 4.904086 3.981688 5.438211 6.291280 0.000000 2.722580 4.525493 4.868565 3.298538 2.874451 2.534461 1.399192 3.850559 3.158368 3.580544 3.235389 4.365664 5.087633 2.409788 0.000000 6.475325 8.203999 3.751712 2.824161 3.754557 5.021052 5.285303 5.453697 6.249631 4.114475 2.530797 1.486938 2.506063 6.168217 5.181193 0.000000 1.765790 3.995732 6.168312 4.162728 4.215080 3.812007 2.408356 4.970912 4.379776 4.913131 4.355145 5.411474 6.257458 2.765095 1.386527 5.968921 0.000000 3.995980 1.765967 7.127002 4.302521 4.800779 3.832024 2.405603 4.310850 4.554429 5.931981 4.928099 6.296944 7.256167 1.390968 2.759544 6.832105 2.366105 0.000000 8.036503 10.269119 2.366427 4.884962 4.239771 5.711067 6.582412 6.205767 6.355859 3.614749 3.875431 2.562413 1.488072 7.773274 6.508489 3.106911 7.629539 8.718279 0.000000 2.721005 2.717370 7.217247 4.633905 5.055313 4.363807 2.825684 5.199874 4.997307 5.978823 5.122952 6.322445 7.280222 2.438900 2.434743 6.774576 1.391245 1.388555 8.691714 0.000000 5.725056 7.895220 4.728642 3.173578 4.376916 5.492881 5.366695 6.109009 6.739319 4.789172 3.156790 2.496688 3.589296 6.161514 4.989466 1.402107 5.476925 6.547530 4.207496 6.263477 0.000000 7.842470 9.162411 4.483238 3.736569 4.783400 6.019937 6.425043 6.171132 7.272487 5.139255 3.580147 2.522214 3.176417 7.203120 6.480885 1.400283 7.279023 7.921823 3.291800 7.985730 2.410948 0.000000 6.564463 8.606848 6.032124 4.260269 5.728215 6.779851 6.548582 7.286030 8.080661 6.175966 4.454958 3.782944 4.806891 7.187069 6.161030 2.429191 6.452283 7.424759 5.170123 7.100789 1.393170 2.786016 0.000000 8.476923 9.785951 5.842609 4.697632 6.046770 7.216268 7.443714 7.341216 8.532993 6.452786 4.766647 3.801086 4.507425 8.101212 7.423304 2.428861 8.041399 8.664384 4.455891 8.661197 2.785328 1.395121 2.412468 0.000000 7.918769 9.534096 6.506482 4.920106 6.448945 7.550323 7.501806 7.840027 8.893653 6.896723 5.126785 4.296778 5.183455 8.098358 7.290139 2.810072 7.684297 8.445387 5.276164 8.270652 2.417540 2.418102 1.396341 1.394665 0.000000 6.880202 4.969853 5.353379 3.956402 3.424449 2.176413 2.869505 1.091321 2.680342 4.539490 4.098100 5.453622 5.901184 2.811169 4.238355 6.494228 5.206870 4.152530 7.274104 5.215149 7.068789 7.216477 8.215960 8.346574 8.800910 0.000000 7.369902 6.454094 3.993761 3.603089 2.657059 2.152176 3.498196 1.091429 2.738573 3.556493 3.355566 4.412453 4.589506 4.001897 4.654923 5.578700 5.878918 5.388801 5.831653 6.226890 6.441858 6.151637 7.641724 7.401430 8.070323 1.763368 0.000000 6.651744 5.178474 4.683430 2.473160 2.769256 2.190762 2.829714 1.088872 3.461471 4.129263 2.861599 4.161631 4.843079 2.964563 4.068676 4.983595 5.058328 4.241119 6.183449 5.170607 5.607865 5.590569 6.664307 6.652945 7.134713 1.773500 1.773857 0.000000 5.068418 6.290238 4.085567 4.697389 2.780841 2.199147 2.723629 3.467235 1.091779 2.743443 4.054520 5.026081 5.041509 3.815907 2.898040 6.362388 4.062350 4.748395 6.357147 4.892718 6.719691 7.501313 8.078848 8.742119 9.000242 3.712873 3.734874 4.340562 0.000000 5.902387 5.456662 5.140197 4.904656 3.428909 2.141875 2.660855 2.713743 1.091194 3.942845 4.605002 5.847993 6.033739 3.165723 3.501750 7.118320 4.505769 4.253646 7.414189 4.858913 7.536701 8.131399 8.835773 9.351055 9.669832 2.447176 3.118298 3.692982 1.764812 0.000000 6.647187 6.915264 3.801231 4.793810 2.801399 2.187502 3.446830 2.702917 1.092411 2.872360 4.129513 5.068591 4.903491 4.343568 4.155287 6.489423 5.429796 5.573370 6.138036 6.071785 7.170331 7.382204 8.528540 8.709799 9.223008 2.942804 2.497621 3.739901 1.783807 1.767280 0.000000 6.113166 7.829096 2.017601 4.377208 2.104855 2.721475 3.841493 3.731631 2.386992 1.081321 3.301380 3.702954 3.225209 5.134510 3.971215 5.174631 5.316865 6.219976 4.353310 6.339255 5.866851 6.140824 7.255125 7.480039 7.967722 4.444368 3.500670 4.441318 2.224180 3.459539 2.142105 0.000000 4.964710 7.688143 2.047130 3.849049 2.110857 3.198006 3.748399 4.473304 3.420884 1.096866 2.736792 2.822920 2.600675 5.138587 3.336975 4.104233 4.530062 5.960839 3.765225 5.751301 4.507431 5.283242 5.879909 6.495096 6.750868 5.309170 4.537637 4.874830 2.978668 4.451207 3.646693 1.788642 0.000000 5.610673 2.838022 6.374175 3.776200 4.047396 2.791123 2.163084 2.565560 3.601989 5.337208 4.356687 5.838752 6.651639 1.080224 3.399931 6.583965 3.844905 2.138776 8.115546 3.403310 6.735231 7.472271 7.733700 8.386942 8.508883 2.165016 3.627682 2.550173 4.266309 3.217094 4.378707 5.488598 5.758430 0.000000 2.842477 5.607006 4.169713 3.481617 2.595483 2.732374 2.161402 4.206301 3.170747 2.884872 3.049073 3.902287 4.434607 3.396892 1.081705 4.824616 2.139495 3.841043 5.784297 3.404297 4.689039 6.173107 5.944198 7.175383 7.082358 4.753660 4.812627 4.507728 2.667025 3.779037 4.025541 3.329414 2.406601 4.307749 0.000000 8.926868 10.746091 2.683556 5.335928 4.644071 6.026497 7.072589 6.292761 6.622877 4.077595 4.370325 3.209411 2.121614 8.208698 7.182223 3.782422 8.375521 9.259223 1.095096 9.370975 5.031058 3.669750 5.937467 4.837374 5.859294 7.340693 5.751572 6.280959 6.755720 7.655616 6.247150 4.660269 4.463082 8.421264 6.522187 0.000000 8.215133 10.527453 3.310153 5.040153 4.852874 6.336543 7.045809 6.805614 7.141235 4.415503 4.206035 2.744728 2.146985 8.172010 6.901339 2.721764 7.903430 9.018783 1.087249 8.933028 3.728384 2.658886 4.463194 3.616036 4.418988 7.893153 6.526058 6.630735 7.140294 8.177635 7.023142 5.265025 4.439140 8.544749 6.218871 1.773447 0.000000 8.111631 10.805037 2.569498 5.631584 4.679701 6.135114 6.989786 6.804275 6.566937 3.746600 4.528389 3.296071 2.119201 8.267698 6.768583 3.921098 7.876882 9.178047 1.093208 9.042298 4.823580 4.257156 5.799161 5.336213 6.022175 7.837836 6.424035 6.913829 6.409828 7.653461 6.323293 4.353491 3.710651 8.685631 5.918268 1.765631 1.780890 0.000000 2.873660 2.867849 8.213943 5.545996 6.100025 5.444737 3.906631 6.249898 6.035959 6.984439 6.091546 7.221138 8.217805 3.420264 3.416619 7.545169 2.164158 2.161346 9.594552 1.080967 6.883538 8.747695 7.579435 9.308318 8.784569 6.218867 7.289729 6.172312 5.874774 5.846833 7.118508 7.358812 6.677008 4.294182 4.297066 10.317709 9.772688 9.927091 0.000000 4.663457 7.312378 4.688016 3.095482 4.070467 5.081709 4.755865 5.919442 6.239777 4.455551 3.031023 2.689195 3.767209 5.599985 4.161147 2.152106 4.547399 5.873405 4.590916 5.428514 1.084616 3.393448 2.151251 3.869939 3.400064 6.816541 6.364065 5.534402 6.096426 7.003412 6.788190 5.498542 4.000453 6.308746 3.832993 5.501463 4.293549 5.045450 6.022033 0.000000 8.535828 9.582551 4.243029 4.058782 4.816579 6.050307 6.692902 6.030052 7.227049 5.106171 3.775852 2.734172 3.043361 7.488091 6.909545 2.151502 7.845760 8.355203 2.986554 8.548737 3.394092 1.084069 3.870008 2.151467 3.398999 7.083097 5.828762 5.498662 7.547401 8.100288 7.181838 6.010884 5.437357 7.639460 6.586718 3.041728 2.517341 4.048200 9.383461 4.289561 0.000000 6.327829 8.621410 6.846639 4.891814 6.388457 7.339583 6.900795 7.940063 8.615581 6.844256 5.170310 4.644415 5.686714 7.461245 6.363994 3.408313 6.428473 7.500671 6.090831 7.023509 2.148519 3.870394 1.084392 3.396990 2.155158 8.809742 8.397496 7.325530 8.536398 9.317303 9.161789 7.910176 6.426715 8.090809 6.194782 6.922210 5.395882 6.621543 7.356998 2.473395 4.954373 0.000000 9.552645 10.624411 6.547149 5.556727 6.889783 8.044260 8.359809 8.027045 9.358126 7.284139 5.641805 4.669955 5.231789 8.972498 8.426655 3.407393 9.072559 9.577230 4.986692 9.648107 3.869689 2.149619 3.397463 1.084390 2.153998 9.022492 8.002174 7.303683 9.628629 10.171252 9.458734 8.274008 7.406538 9.173484 8.192851 5.178560 4.116219 5.889432 10.299282 4.954293 2.472403 4.296536 0.000000 8.657500 10.210849 7.579936 5.891180 7.511716 8.573920 8.452925 8.828861 9.938816 7.975396 6.179303 5.381021 6.247325 8.969676 8.217528 3.894330 8.504167 9.224071 6.250196 9.018438 3.400521 3.401370 2.155851 2.154494 1.084262 9.763015 9.082512 8.075082 10.043406 10.689841 10.289251 9.048188 7.802390 9.373483 8.047338 6.802144 5.330419 6.966536 9.445805 4.296095 4.295060 2.485377 2.484483 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:-2.477,-1.6582,2.9663;-4.9435,-1.2899,-1.8575;2.3336,2.7034,.8169;.5109,-.202,-1.2241;.3395,1.7334,-.014;-1.0518,2.0159,-.5012;-1.9444,.8047,-.1772;-.9899,2.3504,-2.0008;-1.6562,3.2263,.2349;.9562,2.4399,1.097;1.0071,.6141,-.4316;2.4073,.4756,.0432;3.0438,1.5625,.5452;-2.9139,.3497,-1.0718;-1.8255,.1856,1.0719;3.0856,-.817,-.2399;-2.6555,-.8779,1.3923;-3.7296,-.7172,-.7098;4.492,1.7335,.8416;-3.6248,-1.3582,.5175;2.6041,-1.9944,.3499;4.18,-.8993,-1.1095;3.2144,-3.2199,.0922;4.7943,-2.1254,-1.3658;4.3145,-3.2889,-.7651;-1.9706,2.6601,-2.366;-.3018,3.1853,-2.1449;-.6453,1.5034,-2.592;-1.7048,3.0709,1.3145;-2.6753,3.3628,-.1303;-1.0952,4.1393,.0227;.4935,3.404,1.2572;.9155,1.8393,2.0139;-3.0355,.8026,-2.0449;-1.0843,.5201,1.7852;4.9224,2.4663,.1509;5.0407,.7998,.7458;4.6117,2.1251,1.8552;-4.2633,-2.1903,.779;1.7491,-1.9438,1.0153;4.5481,.0002,-1.5898;2.8327,-4.1202,.5609;5.6428,-2.1705,-2.0396;4.7904,-4.2423,-.9654; 0.2595742 0.1206044 0.1064971 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= 1.30D-06 NBF= 680 NBsUse= 676 1.00D-06 EigRej= 9.98D-07 NBFU= 676 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= 692 692 692 692 692 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1899.54445915218 -1899.54445915206 0.000000000122 -1899.54445915 2 1.893070522564e+03 -9.401801505907e+03 3.141370533750e+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 4.5897 270.14 0.1456 0.000 98 99 0.68319 -1899.37579111 2 Singlet-A 4.8160 257.44 0.0054 0.000 92 99 -0.30584 93 99 0.10047 94 99 -0.16990 96 99 -0.28721 97 99 0.47967 3 Singlet-A 4.9420 250.88 0.0005 0.000 96 99 -0.23362 96 100 0.32470 96 101 0.12301 97 99 -0.16447 97 100 -0.10669 97 101 0.31760 98 100 -0.27101 98 101 0.27640 4 Singlet-A 5.0018 247.88 0.0269 0.000 97 101 0.11125 98 100 0.58483 98 101 0.24337 98 103 -0.16609 5 Singlet-A 5.0478 245.62 0.0100 0.000 95 99 -0.32482 95 100 -0.11700 95 102 0.19245 97 102 0.10727 98 100 0.18399 98 101 0.12106 98 102 -0.12701 98 103 0.48412 6 Singlet-A 5.1045 242.89 0.0095 0.000 96 99 0.18072 96 100 -0.15915 97 99 0.10451 97 101 -0.17499 98 100 -0.16862 98 101 0.57782 7 Singlet-A 5.1489 240.80 0.0992 0.000 93 102 0.11989 94 99 -0.10715 98 102 0.64738 98 103 0.11519 8 Singlet-A 5.2150 237.75 0.0627 0.000 92 99 0.14446 93 99 0.12481 94 99 0.51724 95 99 0.11329 96 100 0.11256 97 99 0.32488 98 102 0.10808 9 Singlet-A 5.2632 235.57 0.0229 0.000 95 99 0.55488 95 102 0.17410 96 99 -0.18943 98 103 0.30666 10 Singlet-A 5.3119 233.41 0.0194 0.000 93 99 -0.10562 94 99 -0.30197 95 99 0.10093 96 99 0.46740 96 100 0.23857 96 101 0.14111 97 99 0.20142 97 101 0.16941 PT54008.200S 2023-05-31T22:26:27.000 -101.56219 -101.56208 -19.17345 -19.10037 -14.35154 -10.28533 -10.26442 -10.25860 -10.24970 -10.24957 -10.24101 -10.20434 -10.19686 -10.19063 -10.18944 -10.18942 -10.18571 -10.17574 -10.17552 -10.17519 -10.17494 -10.17454 -10.17030 -10.16463 -10.15671 -9.47686 -9.47667 -7.24134 -7.24116 -7.23177 -7.23159 -7.23139 -7.23121 -1.09829 -1.04704 -0.94688 -0.91340 -0.87900 -0.86658 -0.84395 -0.81910 -0.80325 -0.76073 -0.75178 -0.74931 -0.74290 -0.71841 -0.70857 -0.68486 -0.64377 -0.62186 -0.61264 -0.60728 -0.60660 -0.57395 -0.54821 -0.54412 -0.52315 -0.52136 -0.50829 -0.49895 -0.47593 -0.47019 -0.46066 -0.45605 -0.45478 -0.44444 -0.44266 -0.44040 -0.43049 -0.42523 -0.42056 -0.41884 -0.40931 -0.40374 -0.40146 -0.39746 -0.39060 -0.38672 -0.37855 -0.37560 -0.37042 -0.36912 -0.35760 -0.35375 -0.34999 -0.34524 -0.33946 -0.32816 -0.32542 -0.32258 -0.28344 -0.27212 -0.26589 -0.26031 -0.25693 -0.25549 -0.23606 -0.04391 -0.03236 -0.03086 -0.01994 -0.01693 -0.00839 0.00062 0.01144 0.01461 0.01689 0.02238 0.02758 0.03029 0.03609 0.03896 0.04318 0.04443 0.04997 0.05148 0.05557 0.05886 0.06267 0.06337 0.06866 0.06972 0.07243 0.07904 0.08214 0.08383 0.08605 0.08902 0.09327 0.09451 0.09752 0.09971 0.10680 0.10957 0.11071 0.11530 0.11640 0.11767 0.12124 0.12462 0.12524 0.12689 0.13115 0.13326 0.13553 0.13959 0.14227 0.14351 0.14723 0.14969 0.15216 0.15532 0.15786 0.16354 0.16539 0.16780 0.17029 0.17408 0.17684 0.17867 0.18238 0.18311 0.18584 0.19062 0.19223 0.19438 0.19726 0.19973 0.20155 0.20288 0.20695 0.21007 0.21215 0.21360 0.21654 0.21834 0.22198 0.22322 0.22510 0.22831 0.23061 0.23265 0.23313 0.23667 0.23994 0.24409 0.24666 0.24881 0.24924 0.25211 0.25490 0.25617 0.25722 0.26113 0.26251 0.26540 0.27071 0.27226 0.27664 0.27905 0.28441 0.28784 0.28933 0.29466 0.29685 0.29909 0.29983 0.30167 0.30503 0.30853 0.31240 0.31400 0.31697 0.32261 0.32391 0.32578 0.32856 0.33410 0.34202 0.34355 0.34414 0.34739 0.34967 0.35395 0.35710 0.36505 0.36807 0.37571 0.37972 0.38423 0.38902 0.39345 0.40595 0.41461 0.41896 0.42771 0.43887 0.44276 0.44759 0.44851 0.46056 0.46513 0.46620 0.47065 0.47674 0.47930 0.49050 0.49440 0.49649 0.50379 0.50633 0.51123 0.51862 0.52052 0.53178 0.53370 0.53699 0.54850 0.55042 0.55513 0.55820 0.56286 0.56403 0.56845 0.57436 0.58211 0.58380 0.58535 0.59162 0.60046 0.60185 0.60483 0.61320 0.61514 0.62128 0.62570 0.63117 0.63816 0.64568 0.64580 0.65541 0.66233 0.66533 0.66892 0.67390 0.67935 0.68321 0.68880 0.69306 0.69850 0.70153 0.70643 0.70868 0.71268 0.71719 0.72031 0.72410 0.72547 0.73048 0.73217 0.73530 0.73813 0.74925 0.75546 0.76021 0.76133 0.76971 0.77217 0.77882 0.78808 0.79473 0.80152 0.81103 0.81298 0.82655 0.83133 0.83714 0.84087 0.84556 0.84723 0.85300 0.85666 0.86143 0.86374 0.86642 0.86949 0.87481 0.88229 0.88471 0.89545 0.89786 0.90453 0.90972 0.91344 0.92036 0.92503 0.92655 0.94357 0.94844 0.95123 0.95361 0.96397 0.97276 0.97969 0.98043 0.98476 0.99198 0.99889 1.01284 1.02035 1.02898 1.03392 1.04154 1.05330 1.05943 1.05981 1.06699 1.07313 1.08340 1.09244 1.10375 1.10516 1.11554 1.11853 1.12784 1.14445 1.15245 1.15948 1.17230 1.19201 1.20111 1.20832 1.22071 1.22867 1.24367 1.25339 1.25635 1.26814 1.27082 1.28034 1.29993 1.30770 1.31506 1.32030 1.33139 1.34003 1.34742 1.36720 1.38776 1.39765 1.40884 1.43219 1.43974 1.44676 1.45578 1.46617 1.47616 1.48288 1.49711 1.50366 1.50570 1.50893 1.52340 1.52850 1.53636 1.54166 1.54566 1.54914 1.55565 1.56673 1.57426 1.57993 1.58161 1.58671 1.58916 1.60010 1.60841 1.61540 1.62130 1.62614 1.63297 1.64510 1.64720 1.66098 1.66696 1.67027 1.67436 1.68203 1.68297 1.70692 1.71681 1.71740 1.72243 1.72777 1.73588 1.73894 1.74822 1.75863 1.76822 1.77841 1.79113 1.79392 1.80329 1.81025 1.81216 1.82508 1.82814 1.83443 1.84374 1.84914 1.85571 1.86329 1.87637 1.91007 1.91380 1.91962 1.92788 1.93113 1.93724 1.94783 1.94983 1.95357 1.96028 1.97170 1.97278 1.98012 1.98472 1.98813 1.99295 2.00723 2.01613 2.02346 2.02813 2.04450 2.05051 2.05538 2.06063 2.06969 2.09073 2.10084 2.10411 2.12730 2.15218 2.16687 2.17517 2.19000 2.19883 2.21153 2.22437 2.22944 2.24187 2.25281 2.27130 2.28243 2.28276 2.30288 2.30725 2.31945 2.32388 2.34195 2.36104 2.37170 2.38313 2.40444 2.41029 2.41636 2.41892 2.42706 2.43205 2.45091 2.46344 2.48247 2.48377 2.48963 2.50955 2.51752 2.52964 2.54157 2.54650 2.55556 2.56271 2.57032 2.57518 2.58814 2.60024 2.60451 2.61458 2.62660 2.62964 2.64441 2.64833 2.65736 2.66553 2.67565 2.68597 2.69402 2.70582 2.70966 2.71537 2.72979 2.74011 2.74505 2.75029 2.76305 2.76897 2.77085 2.77416 2.78399 2.79600 2.80248 2.80947 2.81394 2.82872 2.82970 2.85268 2.85999 2.86869 2.87617 2.88139 2.89016 2.90001 2.91783 2.93735 2.94039 2.94714 2.95285 2.95983 2.96814 2.97676 2.99559 3.00928 3.01126 3.03377 3.04304 3.06323 3.08467 3.09987 3.10909 3.13358 3.14609 3.17147 3.18131 3.19964 3.21050 3.22078 3.23761 3.26266 3.27569 3.28991 3.32434 3.35805 3.36201 3.38494 3.38854 3.39808 3.41648 3.43554 3.47451 3.50787 3.51850 3.53970 3.56378 3.61326 3.63344 3.66752 3.71383 3.73339 3.74627 3.80492 3.80935 3.81712 3.82374 3.84448 3.84774 3.85986 3.87158 3.88942 3.93565 3.99624 4.01000 4.03084 4.05716 4.11528 4.12967 4.16209 4.16273 4.16543 4.22448 4.24873 4.31259 4.41436 4.44370 4.84628 4.85204 4.89456 4.99033 5.10753 5.17611 5.36051 5.40705 5.74927 5.83347 9.77123 9.79598 23.54066 23.62471 23.73993 23.79121 23.85889 23.88242 23.90288 23.95499 23.96711 23.96838 23.97916 23.99837 24.01887 24.06297 24.07019 24.07568 24.09919 24.15673 24.16623 24.20036 25.83075 25.89187 26.11125 26.23324 26.61173 26.67233 35.59275 49.94062 50.05864 215.76208 215.79204 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 0.386490 0.391413 -0.111402 -0.381413 0.250636 0.391465 -0.462783 -0.575854 -0.757974 -0.129326 -1.423042 1.729504 -0.047804 -0.738545 -0.778198 0.637441 0.511994 0.731819 -0.590720 -0.626294 -0.479763 -0.514751 -0.372577 -0.292778 -0.206811 0.169286 0.174607 0.174398 0.179302 0.179677 0.191726 0.224488 0.204287 0.178296 0.180599 0.199542 0.189329 0.186979 0.200297 0.171144 0.163331 0.163350 0.164585 0.164048 -0.00000 2.7325 6.5181 3.2779 7.7908 -153.0484 -146.7529 -165.3288 -5.9496 -0.2251 -0.8305 1.9950 8.2905 -10.2855 -5.9496 -0.2251 -0.8305 120.7301 10.4204 6.0087 -1.6636 17.9134 -16.5819 12.0125 28.4279 7.0260 15.3352 -8958.8605 -3284.2835 -1905.3888 86.4968 -201.1641 -104.9540 -5.1301 66.2519 4.5488 -1979.2771 -1847.0211 -893.5877 31.0452 -19.5632 5.9915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2023-05-31T00:00:00.000 0 Electronic spectrum oxaziclomefone CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1899.5444592 RMSD=4.239e-10 PG=C01 [X(C20H19Cl2N1O2)] 0 2.2711537238 -1.5593204517 -3.148350703 0 4.9187897413 -1.3606463915 1.5885413669 0 -2.3667662483 2.8414233092 -0.7175637841 0 -0.5313285318 -0.1495561527 1.1835761764 0 -0.3641712059 1.8117586144 0.0153503602 0 1.0494389412 2.0543800201 0.457494304 0 1.9044508972 0.8342520032 0.0714654762 0 1.049188196 2.3524737034 1.9660915457 0 1.6515538636 3.270609067 -0.2708569807 0 -1.0061836836 2.5577944827 -1.0547187081 0 -1.0391037344 0.6957580194 0.4300011581 0 -2.4582524082 0.5968674927 0.0040405991 0 -3.0900444432 1.7084081742 -0.4476016838 0 2.8962888467 0.3379505837 0.9183657406 0 1.727356274 0.2489971535 -1.1870465078 0 -3.1523517693 -0.6887228708 0.2805676193 0 2.5229620246 -0.8222960709 -1.5636104865 0 3.6760465815 -0.7355079419 0.5006853372 0 -4.5442306264 1.9153360055 -0.6861008096 0 3.5132802948 -1.343469014 -0.7370442001 0 -2.7171392673 -1.8602638628 -0.3550305136 0 -4.2158445791 -0.7710663112 1.1877589073 0 -3.3429147807 -3.0795704851 -0.1047919655 0 -4.8456719922 -1.9907790504 1.4367183232 0 -4.4121698337 -3.1482382664 0.7906113848 0 2.0487237092 2.6334586142 2.3021822575 0 0.3842356501 3.1969249402 2.1557159743 0 0.7089357798 1.4979351114 2.5488730265 0 1.6576176739 3.141328829 -1.3549379176 0 2.6859404057 3.3777305839 0.0597091155 0 1.1176657419 4.1889453965 -0.0159389453 0 -0.5298240105 3.5162944907 -1.2083868244 0 -1.0113926035 1.9796137194 -1.986810484 0 3.0625902807 0.763907214 1.8970328938 0 0.9677373712 0.6158971207 -1.8641348587 0 -4.9339176062 2.6389924051 0.0375702204 0 -5.1082419631 0.990521316 -0.5927212391 0 -4.6926663548 2.3344889574 -1.6847907576 0 4.1244979302 -2.1812276912 -1.042105532 0 -1.8860771629 -1.8100083833 -1.0501573518 0 -4.5474833284 0.1232190077 1.7030011199 0 -2.9972454294 -3.9752590675 -0.6089357782 0 -5.6697806742 -2.0359930131 2.1400686686 0 -4.900134901 -4.096730836 0.9852272018 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.1254999999997 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:2.2712,-1.5593,-3.1484;4.9188,-1.3606,1.5885;-2.3668,2.8414,-.7176;-.5313,-.1496,1.1836;-.3642,1.8118,.0154;1.0494,2.0544,.4575;1.9045,.8343,.0715;1.0492,2.3525,1.9661;1.6516,3.2706,-.2709;-1.0062,2.5578,-1.0547;-1.0391,.6958,.43;-2.4583,.5969,.004;-3.09,1.7084,-.4476;2.8963,.338,.9184;1.7274,.249,-1.187;-3.1524,-.6887,.2806;2.523,-.8223,-1.5636;3.676,-.7355,.5007;-4.5442,1.9153,-.6861;3.5133,-1.3435,-.737;-2.7171,-1.8603,-.355;-4.2158,-.7711,1.1878;-3.3429,-3.0796,-.1048;-4.8457,-1.9908,1.4367;-4.4122,-3.1482,.7906;2.0487,2.6335,2.3022;.3842,3.1969,2.1557;.7089,1.4979,2.5489;1.6576,3.1413,-1.3549;2.6859,3.3777,.0597;1.1177,4.1889,-.0159;-.5298,3.5163,-1.2084;-1.0114,1.9796,-1.9868;3.0626,.7639,1.897;.9677,.6159,-1.8641;-4.9339,2.639,.0376;-5.1082,.9905,-.5927;-4.6927,2.3345,-1.6848;4.1245,-2.1812,-1.0421;-1.8861,-1.81,-1.0502;-4.5475,.1232,1.703;-2.9972,-3.9753,-.6089;-5.6698,-2.036,2.1401;-4.9001,-4.0967,.9852; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/oxaziclomefone/gauss #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxaziclomefone CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 2467.8567935706 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 -0.0538410349 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.430248 0.000000 6.839998 8.720942 0.000000 5.348545 5.597725 3.991131 0.000000 5.321477 6.359934 2.368071 2.288984 0.000000 5.249146 5.283327 3.697385 2.807731 1.500883 0.000000 4.028756 4.025585 4.784830 2.852664 2.470893 1.539083 0.000000 6.553843 5.376209 4.371478 3.061130 2.468876 1.537766 2.574117 0.000000 5.656155 5.964958 4.065789 4.310207 2.504657 1.540211 2.473252 2.491938 0.000000 5.663468 7.579335 1.430141 3.544742 1.453890 2.601115 3.565205 3.659509 2.861138 0.000000 5.371013 6.408394 2.771908 1.241075 1.368549 2.491710 2.968542 3.076564 3.789551 2.381734 0.000000 6.078980 7.795079 2.359473 2.379388 2.421005 3.825423 4.369677 4.385651 4.910700 2.659833 1.484993 0.000000 6.834804 8.815123 1.371034 3.558061 2.766838 4.251378 5.096917 4.834665 4.995444 2.330778 2.449899 1.355974 0.000000 4.530851 2.724863 6.053378 3.472256 3.690277 2.563082 1.395456 2.927083 3.400603 4.904086 3.981688 5.438211 6.291280 0.000000 2.722580 4.525493 4.868565 3.298538 2.874451 2.534461 1.399192 3.850559 3.158368 3.580544 3.235389 4.365664 5.087633 2.409788 0.000000 6.475325 8.203999 3.751712 2.824161 3.754557 5.021052 5.285303 5.453697 6.249631 4.114475 2.530797 1.486938 2.506063 6.168217 5.181193 0.000000 1.765790 3.995732 6.168312 4.162728 4.215080 3.812007 2.408356 4.970912 4.379776 4.913131 4.355145 5.411474 6.257458 2.765095 1.386527 5.968921 0.000000 3.995980 1.765967 7.127002 4.302521 4.800779 3.832024 2.405603 4.310850 4.554429 5.931981 4.928099 6.296944 7.256167 1.390968 2.759544 6.832105 2.366105 0.000000 8.036503 10.269119 2.366427 4.884962 4.239771 5.711067 6.582412 6.205767 6.355859 3.614749 3.875431 2.562413 1.488072 7.773274 6.508489 3.106911 7.629539 8.718279 0.000000 2.721005 2.717370 7.217247 4.633905 5.055313 4.363807 2.825684 5.199874 4.997307 5.978823 5.122952 6.322445 7.280222 2.438900 2.434743 6.774576 1.391245 1.388555 8.691714 0.000000 5.725056 7.895220 4.728642 3.173578 4.376916 5.492881 5.366695 6.109009 6.739319 4.789172 3.156790 2.496688 3.589296 6.161514 4.989466 1.402107 5.476925 6.547530 4.207496 6.263477 0.000000 7.842470 9.162411 4.483238 3.736569 4.783400 6.019937 6.425043 6.171132 7.272487 5.139255 3.580147 2.522214 3.176417 7.203120 6.480885 1.400283 7.279023 7.921823 3.291800 7.985730 2.410948 0.000000 6.564463 8.606848 6.032124 4.260269 5.728215 6.779851 6.548582 7.286030 8.080661 6.175966 4.454958 3.782944 4.806891 7.187069 6.161030 2.429191 6.452283 7.424759 5.170123 7.100789 1.393170 2.786016 0.000000 8.476923 9.785951 5.842609 4.697632 6.046770 7.216268 7.443714 7.341216 8.532993 6.452786 4.766647 3.801086 4.507425 8.101212 7.423304 2.428861 8.041399 8.664384 4.455891 8.661197 2.785328 1.395121 2.412468 0.000000 7.918769 9.534096 6.506482 4.920106 6.448945 7.550323 7.501806 7.840027 8.893653 6.896723 5.126785 4.296778 5.183455 8.098358 7.290139 2.810072 7.684297 8.445387 5.276164 8.270652 2.417540 2.418102 1.396341 1.394665 0.000000 6.880202 4.969853 5.353379 3.956402 3.424449 2.176413 2.869505 1.091321 2.680342 4.539490 4.098100 5.453622 5.901184 2.811169 4.238355 6.494228 5.206870 4.152530 7.274104 5.215149 7.068789 7.216477 8.215960 8.346574 8.800910 0.000000 7.369902 6.454094 3.993761 3.603089 2.657059 2.152176 3.498196 1.091429 2.738573 3.556493 3.355566 4.412453 4.589506 4.001897 4.654923 5.578700 5.878918 5.388801 5.831653 6.226890 6.441858 6.151637 7.641724 7.401430 8.070323 1.763368 0.000000 6.651744 5.178474 4.683430 2.473160 2.769256 2.190762 2.829714 1.088872 3.461471 4.129263 2.861599 4.161631 4.843079 2.964563 4.068676 4.983595 5.058328 4.241119 6.183449 5.170607 5.607865 5.590569 6.664307 6.652945 7.134713 1.773500 1.773857 0.000000 5.068418 6.290238 4.085567 4.697389 2.780841 2.199147 2.723629 3.467235 1.091779 2.743443 4.054520 5.026081 5.041509 3.815907 2.898040 6.362388 4.062350 4.748395 6.357147 4.892718 6.719691 7.501313 8.078848 8.742119 9.000242 3.712873 3.734874 4.340562 0.000000 5.902387 5.456662 5.140197 4.904656 3.428909 2.141875 2.660855 2.713743 1.091194 3.942845 4.605002 5.847993 6.033739 3.165723 3.501750 7.118320 4.505769 4.253646 7.414189 4.858913 7.536701 8.131399 8.835773 9.351055 9.669832 2.447176 3.118298 3.692982 1.764812 0.000000 6.647187 6.915264 3.801231 4.793810 2.801399 2.187502 3.446830 2.702917 1.092411 2.872360 4.129513 5.068591 4.903491 4.343568 4.155287 6.489423 5.429796 5.573370 6.138036 6.071785 7.170331 7.382204 8.528540 8.709799 9.223008 2.942804 2.497621 3.739901 1.783807 1.767280 0.000000 6.113166 7.829096 2.017601 4.377208 2.104855 2.721475 3.841493 3.731631 2.386992 1.081321 3.301380 3.702954 3.225209 5.134510 3.971215 5.174631 5.316865 6.219976 4.353310 6.339255 5.866851 6.140824 7.255125 7.480039 7.967722 4.444368 3.500670 4.441318 2.224180 3.459539 2.142105 0.000000 4.964710 7.688143 2.047130 3.849049 2.110857 3.198006 3.748399 4.473304 3.420884 1.096866 2.736792 2.822920 2.600675 5.138587 3.336975 4.104233 4.530062 5.960839 3.765225 5.751301 4.507431 5.283242 5.879909 6.495096 6.750868 5.309170 4.537637 4.874830 2.978668 4.451207 3.646693 1.788642 0.000000 5.610673 2.838022 6.374175 3.776200 4.047396 2.791123 2.163084 2.565560 3.601989 5.337208 4.356687 5.838752 6.651639 1.080224 3.399931 6.583965 3.844905 2.138776 8.115546 3.403310 6.735231 7.472271 7.733700 8.386942 8.508883 2.165016 3.627682 2.550173 4.266309 3.217094 4.378707 5.488598 5.758430 0.000000 2.842477 5.607006 4.169713 3.481617 2.595483 2.732374 2.161402 4.206301 3.170747 2.884872 3.049073 3.902287 4.434607 3.396892 1.081705 4.824616 2.139495 3.841043 5.784297 3.404297 4.689039 6.173107 5.944198 7.175383 7.082358 4.753660 4.812627 4.507728 2.667025 3.779037 4.025541 3.329414 2.406601 4.307749 0.000000 8.926868 10.746091 2.683556 5.335928 4.644071 6.026497 7.072589 6.292761 6.622877 4.077595 4.370325 3.209411 2.121614 8.208698 7.182223 3.782422 8.375521 9.259223 1.095096 9.370975 5.031058 3.669750 5.937467 4.837374 5.859294 7.340693 5.751572 6.280959 6.755720 7.655616 6.247150 4.660269 4.463082 8.421264 6.522187 0.000000 8.215133 10.527453 3.310153 5.040153 4.852874 6.336543 7.045809 6.805614 7.141235 4.415503 4.206035 2.744728 2.146985 8.172010 6.901339 2.721764 7.903430 9.018783 1.087249 8.933028 3.728384 2.658886 4.463194 3.616036 4.418988 7.893153 6.526058 6.630735 7.140294 8.177635 7.023142 5.265025 4.439140 8.544749 6.218871 1.773447 0.000000 8.111631 10.805037 2.569498 5.631584 4.679701 6.135114 6.989786 6.804275 6.566937 3.746600 4.528389 3.296071 2.119201 8.267698 6.768583 3.921098 7.876882 9.178047 1.093208 9.042298 4.823580 4.257156 5.799161 5.336213 6.022175 7.837836 6.424035 6.913829 6.409828 7.653461 6.323293 4.353491 3.710651 8.685631 5.918268 1.765631 1.780890 0.000000 2.873660 2.867849 8.213943 5.545996 6.100025 5.444737 3.906631 6.249898 6.035959 6.984439 6.091546 7.221138 8.217805 3.420264 3.416619 7.545169 2.164158 2.161346 9.594552 1.080967 6.883538 8.747695 7.579435 9.308318 8.784569 6.218867 7.289729 6.172312 5.874774 5.846833 7.118508 7.358812 6.677008 4.294182 4.297066 10.317709 9.772688 9.927091 0.000000 4.663457 7.312378 4.688016 3.095482 4.070467 5.081709 4.755865 5.919442 6.239777 4.455551 3.031023 2.689195 3.767209 5.599985 4.161147 2.152106 4.547399 5.873405 4.590916 5.428514 1.084616 3.393448 2.151251 3.869939 3.400064 6.816541 6.364065 5.534402 6.096426 7.003412 6.788190 5.498542 4.000453 6.308746 3.832993 5.501463 4.293549 5.045450 6.022033 0.000000 8.535828 9.582551 4.243029 4.058782 4.816579 6.050307 6.692902 6.030052 7.227049 5.106171 3.775852 2.734172 3.043361 7.488091 6.909545 2.151502 7.845760 8.355203 2.986554 8.548737 3.394092 1.084069 3.870008 2.151467 3.398999 7.083097 5.828762 5.498662 7.547401 8.100288 7.181838 6.010884 5.437357 7.639460 6.586718 3.041728 2.517341 4.048200 9.383461 4.289561 0.000000 6.327829 8.621410 6.846639 4.891814 6.388457 7.339583 6.900795 7.940063 8.615581 6.844256 5.170310 4.644415 5.686714 7.461245 6.363994 3.408313 6.428473 7.500671 6.090831 7.023509 2.148519 3.870394 1.084392 3.396990 2.155158 8.809742 8.397496 7.325530 8.536398 9.317303 9.161789 7.910176 6.426715 8.090809 6.194782 6.922210 5.395882 6.621543 7.356998 2.473395 4.954373 0.000000 9.552645 10.624411 6.547149 5.556727 6.889783 8.044260 8.359809 8.027045 9.358126 7.284139 5.641805 4.669955 5.231789 8.972498 8.426655 3.407393 9.072559 9.577230 4.986692 9.648107 3.869689 2.149619 3.397463 1.084390 2.153998 9.022492 8.002174 7.303683 9.628629 10.171252 9.458734 8.274008 7.406538 9.173484 8.192851 5.178560 4.116219 5.889432 10.299282 4.954293 2.472403 4.296536 0.000000 8.657500 10.210849 7.579936 5.891180 7.511716 8.573920 8.452925 8.828861 9.938816 7.975396 6.179303 5.381021 6.247325 8.969676 8.217528 3.894330 8.504167 9.224071 6.250196 9.018438 3.400521 3.401370 2.155851 2.154494 1.084262 9.763015 9.082512 8.075082 10.043406 10.689841 10.289251 9.048188 7.802390 9.373483 8.047338 6.802144 5.330419 6.966536 9.445805 4.296095 4.295060 2.485377 2.484483 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:-2.477,-1.6582,2.9663;-4.9435,-1.2899,-1.8575;2.3336,2.7034,.8169;.5109,-.202,-1.2241;.3395,1.7334,-.014;-1.0518,2.0159,-.5012;-1.9444,.8047,-.1772;-.9899,2.3504,-2.0008;-1.6562,3.2263,.2349;.9562,2.4399,1.097;1.0071,.6141,-.4316;2.4073,.4756,.0432;3.0438,1.5625,.5452;-2.9139,.3497,-1.0718;-1.8255,.1856,1.0719;3.0856,-.817,-.2399;-2.6555,-.8779,1.3923;-3.7296,-.7172,-.7098;4.492,1.7335,.8416;-3.6248,-1.3582,.5175;2.6041,-1.9944,.3499;4.18,-.8993,-1.1095;3.2144,-3.2199,.0922;4.7943,-2.1254,-1.3658;4.3145,-3.2889,-.7651;-1.9706,2.6601,-2.366;-.3018,3.1853,-2.1449;-.6453,1.5034,-2.592;-1.7048,3.0709,1.3145;-2.6753,3.3628,-.1303;-1.0952,4.1393,.0227;.4935,3.404,1.2572;.9155,1.8393,2.0139;-3.0355,.8026,-2.0449;-1.0843,.5201,1.7852;4.9224,2.4663,.1509;5.0407,.7998,.7458;4.6117,2.1251,1.8552;-4.2633,-2.1903,.779;1.7491,-1.9438,1.0153;4.5481,.0002,-1.5898;2.8327,-4.1202,.5609;5.6428,-2.1705,-2.0396;4.7904,-4.2423,-.9654; 0.2595742 0.1206044 0.1064971 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= 1.00D-06 NBF= 1162 NBsUse= 1156 1.00D-06 EigRej= 9.57D-07 NBFU= 1156 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= 1280 1280 1280 1280 1280 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1899.54981137599 -1899.62017465018 -0.070363274192 -1899.62013415769 0.000040492495 -1899.62055430651 -0.000420148828 -1899.62059221971 -0.000037913198 -1899.62059627929 -0.000004059579 -1899.62059682465 -0.000000545361 -1899.62059684272 -0.000000018069 -1899.62059685062 -0.000000007895 -1899.62059685069 -0.000000000076 -1899.62059685074 -0.000000000043 -1899.62059685052 0.000000000217 -1899.62059685 12 1.892752893179e+03 -9.401913832767e+03 3.141724352296e+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. PT56792.400S 2023-05-31T23:25:44.000 -101.56012 -101.56000 -19.17250 -19.09901 -14.34981 -10.28203 -10.26174 -10.25649 -10.24755 -10.24749 -10.23925 -10.20265 -10.19479 -10.18909 -10.18762 -10.18755 -10.18355 -10.17423 -10.17405 -10.17374 -10.17349 -10.17311 -10.16876 -10.16317 -10.15516 -9.47494 -9.47476 -7.23870 -7.23853 -7.23023 -7.23006 -7.22984 -7.22967 -1.09453 -1.04327 -0.94408 -0.91031 -0.87575 -0.86464 -0.84156 -0.81684 -0.80118 -0.75889 -0.74977 -0.74778 -0.74086 -0.71671 -0.70680 -0.68347 -0.64189 -0.61971 -0.61094 -0.60577 -0.60468 -0.57202 -0.54588 -0.54240 -0.52162 -0.51965 -0.50664 -0.49677 -0.47437 -0.46892 -0.45878 -0.45448 -0.45342 -0.44265 -0.44087 -0.43902 -0.42965 -0.42417 -0.41949 -0.41759 -0.40805 -0.40237 -0.40068 -0.39620 -0.38958 -0.38555 -0.37780 -0.37437 -0.36996 -0.36841 -0.35648 -0.35295 -0.34869 -0.34405 -0.33842 -0.32723 -0.32479 -0.32167 -0.28252 -0.27144 -0.26516 -0.25996 -0.25622 -0.25482 -0.23531 -0.04328 -0.03313 -0.03169 -0.01979 -0.01712 -0.01039 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0.35449 0.35551 0.35921 0.36051 0.36429 0.36537 0.36926 0.37619 0.37801 0.37992 0.38444 0.38732 0.38890 0.39592 0.39744 0.40299 0.40803 0.41018 0.41564 0.41703 0.41973 0.42290 0.42444 0.43033 0.43325 0.43695 0.44222 0.44470 0.44589 0.44855 0.45126 0.45494 0.45800 0.45987 0.46618 0.46687 0.47078 0.47219 0.48001 0.48378 0.48521 0.48804 0.48938 0.49178 0.49620 0.49852 0.50345 0.50777 0.51344 0.52243 0.52548 0.52670 0.52987 0.53527 0.53742 0.54140 0.54224 0.54932 0.55202 0.55417 0.55584 0.55918 0.56082 0.56479 0.56714 0.57009 0.57321 0.57504 0.57817 0.57896 0.58461 0.58723 0.58845 0.59748 0.59919 0.59997 0.60232 0.60539 0.60826 0.61130 0.61339 0.61564 0.61926 0.62338 0.62752 0.62844 0.63089 0.63643 0.63767 0.64139 0.64723 0.65214 0.65344 0.65593 0.66043 0.66387 0.66477 0.67169 0.67597 0.67766 0.68128 0.68857 0.69519 0.69757 0.70190 0.70347 0.70711 0.70997 0.71466 0.71915 0.72456 0.72799 0.72804 0.73541 0.73811 0.74123 0.74687 0.74850 0.75086 0.75585 0.76022 0.76338 0.76467 0.76777 0.77739 0.77929 0.78494 0.78977 0.79727 0.79956 0.81261 0.81404 0.81515 0.82021 0.82856 0.82934 0.83520 0.83869 0.84014 0.84543 0.85190 0.85919 0.86160 0.87041 0.87379 0.87914 0.88341 0.88719 0.88838 0.89390 0.90836 0.91014 0.91258 0.92210 0.92991 0.93132 0.93614 0.94733 0.95028 0.96042 0.96288 0.96888 0.97490 0.97971 0.98893 0.99254 0.99653 1.00540 1.00948 1.01338 1.01698 1.02273 1.02692 1.02894 1.03577 1.03968 1.04459 1.05291 1.05967 1.06147 1.06637 1.07179 1.08230 1.08382 1.08603 1.08953 1.09289 1.09796 1.10663 1.10971 1.11432 1.11618 1.11904 1.12369 1.13056 1.13279 1.13941 1.14253 1.14697 1.15269 1.15365 1.15523 1.16081 1.16593 1.17259 1.17451 1.17827 1.18182 1.18345 1.18575 1.18842 1.19118 1.19923 1.19967 1.20454 1.20739 1.20867 1.21378 1.21832 1.22385 1.23012 1.23111 1.23722 1.23931 1.24094 1.24791 1.25230 1.25610 1.26274 1.26459 1.26920 1.27096 1.27564 1.27880 1.28415 1.28858 1.29058 1.29401 1.29985 1.30036 1.30324 1.30627 1.31188 1.31455 1.31786 1.32513 1.32683 1.33094 1.33931 1.34323 1.34674 1.35022 1.35091 1.35266 1.36426 1.36712 1.37540 1.37639 1.38184 1.38977 1.39145 1.39458 1.39717 1.40343 1.40833 1.41282 1.41690 1.41755 1.42215 1.42786 1.43074 1.43749 1.43777 1.44367 1.44976 1.45134 1.45541 1.45954 1.46556 1.46951 1.47103 1.47439 1.48207 1.49307 1.49612 1.50765 1.50990 1.51521 1.51758 1.52168 1.53014 1.53883 1.54469 1.54724 1.55337 1.55561 1.56650 1.57047 1.57637 1.57976 1.58242 1.58978 1.59700 1.60028 1.61365 1.61605 1.62544 1.62626 1.63884 1.64476 1.64851 1.65393 1.65628 1.66040 1.66276 1.66894 1.67816 1.68253 1.68581 1.69082 1.70161 1.70340 1.71938 1.72277 1.72842 1.73980 1.75393 1.75978 1.76670 1.77145 1.78052 1.78431 1.79069 1.80530 1.81319 1.82194 1.83697 1.84940 1.85390 1.86172 1.86620 1.87225 1.87831 1.88909 1.90221 1.90464 1.91249 1.91842 1.92758 1.93277 1.93906 1.94581 1.95032 1.96217 1.96481 1.97194 1.97808 1.98155 1.99394 1.99731 2.00382 2.01370 2.02010 2.03192 2.03510 2.04042 2.04281 2.04993 2.06337 2.07147 2.07466 2.08198 2.08524 2.09637 2.10077 2.10445 2.10678 2.11712 2.12229 2.12954 2.13598 2.14081 2.14546 2.15237 2.16291 2.16850 2.17262 2.17420 2.18600 2.20194 2.20315 2.20913 2.21410 2.21782 2.22060 2.22970 2.24524 2.24693 2.24971 2.26937 2.27387 2.27991 2.28646 2.29373 2.29810 2.30689 2.32011 2.33203 2.34719 2.35450 2.36056 2.37584 2.38003 2.38300 2.39443 2.41402 2.42042 2.42815 2.43477 2.43833 2.44803 2.46652 2.47655 2.47938 2.48799 2.50287 2.52009 2.52925 2.54533 2.55999 2.56456 2.58114 2.58287 2.59756 2.60158 2.61126 2.62601 2.64132 2.65503 2.66443 2.66914 2.68278 2.69299 2.70462 2.73422 2.75976 2.76202 2.77522 2.78089 2.78626 2.79547 2.80137 2.80401 2.81110 2.81601 2.82305 2.83290 2.83543 2.84166 2.84639 2.85298 2.85773 2.86330 2.86457 2.87303 2.88530 2.89207 2.89826 2.90049 2.90717 2.90849 2.91128 2.91951 2.92286 2.92835 2.93607 2.93870 2.95042 2.95458 2.95966 2.96466 2.96878 2.97866 2.98677 2.99556 3.00287 3.00499 3.00808 3.01470 3.02082 3.02736 3.04137 3.04612 3.05673 3.06074 3.06698 3.07454 3.08320 3.08697 3.09921 3.10542 3.11027 3.11550 3.13186 3.13674 3.14313 3.14742 3.15421 3.16392 3.17574 3.18269 3.19451 3.19804 3.20502 3.20997 3.21539 3.22749 3.23415 3.23967 3.24757 3.25179 3.26216 3.26386 3.26875 3.27216 3.28150 3.28742 3.29133 3.29371 3.30307 3.30396 3.31207 3.31357 3.32631 3.32924 3.33364 3.33545 3.34381 3.34695 3.35609 3.36202 3.37468 3.38117 3.38904 3.39908 3.40169 3.40821 3.41658 3.42924 3.43165 3.43560 3.44263 3.45643 3.46151 3.46841 3.48022 3.48848 3.49613 3.50065 3.50274 3.51196 3.52461 3.53424 3.53515 3.54116 3.55094 3.56241 3.57331 3.58143 3.58333 3.59473 3.60613 3.61897 3.63701 3.63960 3.64865 3.65373 3.66191 3.66798 3.67746 3.69515 3.70423 3.70488 3.71269 3.72586 3.73298 3.73985 3.74583 3.75325 3.75922 3.77697 3.78721 3.79043 3.80058 3.80705 3.80946 3.81552 3.82683 3.84254 3.85015 3.85885 3.86760 3.87131 3.88127 3.90093 3.90970 3.91940 3.92567 3.93720 3.94615 3.96119 3.98446 3.99461 4.00155 4.01124 4.01589 4.03014 4.04012 4.06163 4.07558 4.09233 4.11402 4.13120 4.13754 4.14713 4.15887 4.18684 4.19209 4.19629 4.20872 4.22015 4.23094 4.23413 4.23972 4.25591 4.26344 4.26650 4.28177 4.29179 4.30882 4.31742 4.32510 4.33064 4.33227 4.33885 4.35182 4.35663 4.36065 4.36165 4.37003 4.37493 4.38009 4.38283 4.39725 4.40299 4.40876 4.41083 4.41607 4.42408 4.42571 4.44404 4.44912 4.45487 4.46659 4.48159 4.48542 4.49148 4.49640 4.50873 4.51615 4.52413 4.53335 4.54773 4.55730 4.57022 4.57401 4.58744 4.59605 4.60249 4.60431 4.61357 4.62175 4.62795 4.63573 4.64600 4.65749 4.66722 4.68785 4.69271 4.70272 4.71353 4.72312 4.73772 4.74221 4.74744 4.75693 4.77657 4.78217 4.81341 4.81998 4.83360 4.84198 4.85419 4.85982 4.89795 4.92651 4.93126 4.95217 4.96258 4.97771 4.99547 5.02314 5.04186 5.06054 5.14173 5.16012 5.16668 5.17674 5.19801 5.19995 5.21166 5.21563 5.23205 5.25940 5.26850 5.27398 5.27806 5.30160 5.31561 5.35182 5.38943 5.41519 5.43012 5.45437 5.46827 5.48861 5.51322 5.51751 5.54226 5.57054 5.60720 5.61416 5.63733 5.69383 5.75065 5.77399 5.78004 5.79113 5.80515 5.81079 5.82836 5.84028 5.86152 5.87116 5.88702 5.89159 5.90443 5.93635 5.94662 5.94815 5.95359 5.96210 5.96629 5.98138 5.99648 6.00061 6.02036 6.06741 6.09312 6.18033 6.25438 6.29212 6.39603 6.54679 6.55047 6.63383 6.75948 6.80206 6.99384 7.09913 7.10277 7.11678 7.14083 7.15192 7.16273 7.17295 7.17668 7.21117 7.22428 7.23727 7.25052 7.27698 7.28322 7.28410 7.30747 7.30864 7.31514 7.32042 7.32750 7.33264 7.35346 7.35822 7.37573 7.38602 7.39041 7.39972 7.42269 7.43046 7.44545 7.45285 7.45792 7.46511 7.47114 7.48015 7.48411 7.49876 7.51114 7.52842 7.54806 7.56386 7.58091 7.61060 7.62826 7.63720 7.64406 7.65332 7.66346 7.66612 7.71576 7.72858 7.72946 7.75003 7.78732 7.80267 7.82731 7.84347 7.86401 7.86627 7.87260 7.89442 7.91178 7.91842 7.93410 7.95039 7.97865 7.98116 7.98871 8.00042 8.01819 8.05118 8.07022 8.08395 8.08591 8.10431 8.14055 8.16771 8.21938 8.25086 8.25718 8.28389 8.28965 8.29641 8.30615 8.32295 8.36987 8.42100 8.42526 8.43654 8.43923 8.49051 8.51250 8.52515 8.59901 8.70037 8.73586 8.90088 8.92371 9.36452 9.38961 10.02735 10.04419 10.63807 10.66117 10.97224 11.37172 11.40038 14.45443 14.50117 14.50293 14.53800 14.59095 14.69813 14.86174 14.96842 15.12563 15.15743 24.01590 24.03976 24.36142 24.38760 24.42446 24.45384 24.51040 24.61006 24.92684 24.94691 24.97531 24.99367 25.21089 25.36380 25.36579 25.40546 25.40634 25.61923 25.78992 25.79459 26.03776 26.12780 27.00593 27.20600 28.18462 28.26293 36.17238 50.26403 50.47155 216.04276 216.05385 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 -0.444769 -0.379140 -0.794233 -0.854730 -0.333928 0.212860 1.135586 -0.394318 -0.607560 0.253901 0.342457 0.277504 0.332762 -1.056362 -0.790427 1.202702 1.123946 1.324394 -0.256549 -1.474686 -0.297965 -0.675572 -0.330593 -0.312680 -0.461308 0.179225 0.156593 0.176817 0.193064 0.171865 0.183537 0.194857 0.165075 0.164080 0.172505 0.177614 0.191514 0.163680 0.173949 0.175369 0.155971 0.153323 0.155110 0.154564 -0.00000 2.7453 6.5918 3.2690 7.8534 -153.0003 -146.4514 -165.1413 -5.6384 -0.2198 -0.6836 1.8640 8.4130 -10.2770 -5.6384 -0.2198 -0.6836 118.3858 12.5257 5.9537 -1.4584 19.8410 -14.3672 12.1431 28.4251 7.1382 15.0295 -8955.8406 -3281.3222 -1904.8777 87.9259 -199.9728 -95.1849 -3.5845 65.3747 5.7724 -1979.2601 -1846.5859 -893.1932 28.8978 -18.3140 5.9699 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS19 APULGAR 2023-05-31T00:00:00.000 0 Single Point oxaziclomefone CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1899.6205969 RMSD=4.201e-09 Dipole=-1.0723479,2.6456247,-1.1820691 Quadrupole=1.5380753,6.0529465,-7.5910219,4.3157937,-0.3796238,0.6969915 PG=C01 [X(C20H19Cl2N1O2)] 0 2.2711537238 -1.5593204517 -3.148350703 0 4.9187897413 -1.3606463915 1.5885413669 0 -2.3667662483 2.8414233092 -0.7175637841 0 -0.5313285318 -0.1495561527 1.1835761764 0 -0.3641712059 1.8117586144 0.0153503602 0 1.0494389412 2.0543800201 0.457494304 0 1.9044508972 0.8342520032 0.0714654762 0 1.049188196 2.3524737034 1.9660915457 0 1.6515538636 3.270609067 -0.2708569807 0 -1.0061836836 2.5577944827 -1.0547187081 0 -1.0391037344 0.6957580194 0.4300011581 0 -2.4582524082 0.5968674927 0.0040405991 0 -3.0900444432 1.7084081742 -0.4476016838 0 2.8962888467 0.3379505837 0.9183657406 0 1.727356274 0.2489971535 -1.1870465078 0 -3.1523517693 -0.6887228708 0.2805676193 0 2.5229620246 -0.8222960709 -1.5636104865 0 3.6760465815 -0.7355079419 0.5006853372 0 -4.5442306264 1.9153360055 -0.6861008096 0 3.5132802948 -1.343469014 -0.7370442001 0 -2.7171392673 -1.8602638628 -0.3550305136 0 -4.2158445791 -0.7710663112 1.1877589073 0 -3.3429147807 -3.0795704851 -0.1047919655 0 -4.8456719922 -1.9907790504 1.4367183232 0 -4.4121698337 -3.1482382664 0.7906113848 0 2.0487237092 2.6334586142 2.3021822575 0 0.3842356501 3.1969249402 2.1557159743 0 0.7089357798 1.4979351114 2.5488730265 0 1.6576176739 3.141328829 -1.3549379176 0 2.6859404057 3.3777305839 0.0597091155 0 1.1176657419 4.1889453965 -0.0159389453 0 -0.5298240105 3.5162944907 -1.2083868244 0 -1.0113926035 1.9796137194 -1.986810484 0 3.0625902807 0.763907214 1.8970328938 0 0.9677373712 0.6158971207 -1.8641348587 0 -4.9339176062 2.6389924051 0.0375702204 0 -5.1082419631 0.990521316 -0.5927212391 0 -4.6926663548 2.3344889574 -1.6847907576 0 4.1244979302 -2.1812276912 -1.042105532 0 -1.8860771629 -1.8100083833 -1.0501573518 0 -4.5474833284 0.1232190077 1.7030011199 0 -2.9972454294 -3.9752590675 -0.6089357782 0 -5.6697806742 -2.0359930131 2.1400686686 0 -4.900134901 -4.096730836 0.9852272018