Gaussian 16 GINC-DEPAZ15 VALENTIN Optimization Tefluthrin-cis/ CONF72 gas EM64L-G16RevC.01 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 106 106 686 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C17H14ClF7O2)] C1[X(C17H14ClF7O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 404.62252239999975 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2191,.8802,.9537;-4.2271,1.9022,-2.6551;-4.751,3.1704,-.9942;-6.1642,1.7317,-1.7325;3.5215,-2.2447,-.5619;2.9771,2.2011,.8525;5.0713,1.9519,2.4638;5.6305,-2.4965,1.0641;.9041,-.5178,-.0734;-.4529,-.1615,-1.8086;-2.2986,-2.2199,-.3256;-2.7524,-.866,.1448;-1.273,-1.2348,.183;-2.3783,-2.5969,-1.7846;-2.5927,-3.3808,.5963;-3.2857,.1391,-.7789;-.2753,-.5831,-.6956;-4.3325,.9166,-.527;1.9795,.0911,-.7889;-4.8689,1.9357,-1.4871;3.1871,-.0139,.0894;3.8943,-1.2041,.1795;3.6164,1.0339,.886;4.7111,.9034,1.724;4.9842,-1.332,1.0158;5.421,-.2826,1.8125;6.602,-.452,2.7182;-3.2062,-.8512,1.1286;-.8943,-1.4378,1.1776;-3.3802,-2.9649,-2.0103;-2.1589,-1.7833,-2.4687;-1.6751,-3.4027,-2.0007;-1.8785,-4.1904,.4385;-2.5431,-3.0948,1.6475;-3.5925,-3.7748,.4075;-2.8001,.2615,-1.7369;1.7447,1.1312,-1.0159;2.1426,-.4195,-1.7393;6.4035,-1.2088,3.4772;7.4805,-.7731,2.1596;6.851,.4733,3.2289; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5087970/Gau-26132.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5087970/" chk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-cis/gaussian/gas/CONF72/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Tefluthrin-cis/ CONF72 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 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 -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 1 2 3 4 5 6 7 8 9 9 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 19 19 19 21 21 22 23 24 25 26 27 27 27 18 20 20 20 22 23 24 25 17 19 17 12 13 14 15 13 16 28 17 29 30 31 32 33 34 35 18 36 20 21 37 38 22 23 25 24 26 26 27 39 40 41 1.7263 1.3331 1.3347 1.334 1.331 1.3312 1.3327 1.3327 1.335 1.428 1.2034 1.5034 1.5103 1.5091 1.5113 1.5252 1.4655 1.0835 1.4806 1.0835 1.091 1.0854 1.091 1.0911 1.0905 1.091 1.328 1.081 1.4993 1.4969 1.0902 1.0911 1.3873 1.3845 1.3796 1.3849 1.385 1.3882 1.4979 1.09 1.0895 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 12 12 13 13 14 11 11 13 13 16 11 11 12 12 17 11 11 11 30 30 31 11 11 11 33 33 34 12 12 18 9 9 10 1 1 16 9 9 9 21 21 37 2 2 2 3 3 4 19 19 22 5 5 21 6 6 21 7 7 23 8 8 22 24 24 25 26 26 26 39 39 40 9 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 19 14 15 14 15 15 16 28 16 28 28 17 29 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 10 13 13 16 20 20 21 37 38 37 38 38 3 4 18 4 18 18 22 23 23 21 25 25 21 24 24 23 26 26 22 26 26 25 27 27 39 40 41 40 41 41 116.915 120.7695 116.2385 121.6257 115.3259 112.8055 122.0215 115.0114 122.3112 112.7563 114.241 123.0186 115.1043 122.1659 114.0337 113.0611 109.4337 114.2954 109.9974 107.9441 107.5699 107.3663 110.7542 112.1923 110.4973 107.7142 107.8659 107.6476 124.6659 118.2141 117.1198 122.9767 109.8922 127.1311 123.7216 112.3235 123.9512 106.481 110.4169 110.4538 111.2796 110.9577 107.2918 107.7128 107.6055 111.824 107.1634 111.142 111.1778 120.6318 122.3174 116.9927 119.4561 119.1043 121.4381 120.0177 118.519 121.4625 118.385 119.9771 121.6362 119.0834 119.1515 121.7642 116.7025 122.6574 120.6398 110.8545 111.0423 111.638 107.4134 107.817 107.8996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 17 14 14 15 15 14 14 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 16 16 28 28 11 11 13 13 28 28 11 11 12 12 29 29 12 12 36 36 1 1 1 16 16 16 9 9 37 37 38 38 19 19 23 23 19 19 22 22 5 5 21 21 6 6 21 21 7 7 23 23 8 8 22 22 24 24 24 25 25 25 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 17 17 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 10 13 21 37 38 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 29 17 29 18 36 18 36 18 36 9 10 9 10 9 10 1 20 1 20 2 3 4 2 3 4 22 23 22 23 22 23 5 25 5 25 6 24 6 24 8 26 8 26 7 26 7 26 25 27 25 27 24 27 24 27 39 40 41 39 40 41 0.2494 -179.8128 -177.5613 61.5105 -57.001 -0.0511 145.6534 -142.8383 2.8662 -0.5475 -145.6699 142.1121 -3.0103 -84.4049 36.7743 157.623 -156.9475 -35.7683 85.0804 59.547 -179.2737 -58.425 -154.0862 -33.6883 86.4471 -85.6989 34.699 154.8343 60.2266 -179.3755 -59.2401 1.097 143.0134 -141.2848 0.6317 138.5763 -41.2539 -149.2478 30.9221 -7.368 172.8018 -139.9282 40.0063 148.0701 -31.9954 5.8234 -174.242 1.0685 -179.6826 -179.0997 0.1493 -176.3786 63.2071 -56.0766 4.2967 -116.1176 124.5988 78.8936 -98.252 -160.7326 22.1218 -41.3421 141.5124 2.5239 -177.9208 179.8168 -0.6278 -2.4055 177.9098 -179.6492 0.6661 -0.3498 179.9775 -179.9066 0.4207 0.291 179.8111 179.9804 -0.4995 179.7642 -0.035 0.2515 -179.5476 -179.8861 -0.0826 -0.2137 179.5898 116.7037 -123.9766 -3.5198 -63.0878 56.2319 176.6888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 686 A 1101 713 2690.4023472543 41 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= 686 RedAO= T EigKep= 1.19D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 8.89D-07 NBFU= 685 Berny optimization. local minimum Step number 39 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00101 0.00145 0.00256 0.00317 0.00625 0.00713 0.01060 0.01625 0.01660 0.01747 0.01940 0.02015 0.02119 0.02249 0.02282 0.02286 0.02288 0.02301 0.02317 0.02327 0.02457 0.02524 0.02937 0.03017 0.04336 0.04973 0.05501 0.05619 0.05710 0.05817 0.06021 0.06631 0.06719 0.06919 0.07248 0.09507 0.10175 0.10687 0.11278 0.12739 0.13761 0.13856 0.15337 0.15848 0.15995 0.16001 0.16002 0.16009 0.16019 0.16045 0.16052 0.16093 0.17011 0.19015 0.19448 0.20278 0.21445 0.22271 0.23046 0.23846 0.24506 0.24631 0.24719 0.24899 0.24987 0.25005 0.25022 0.25045 0.25138 0.25400 0.25921 0.26247 0.26850 0.27375 0.28619 0.29110 0.31336 0.31397 0.32340 0.32710 0.32861 0.33503 0.34248 0.34662 0.34686 0.34694 0.34697 0.34734 0.34768 0.34811 0.34945 0.35280 0.35503 0.35547 0.35704 0.35935 0.36282 0.37221 0.39366 0.41985 0.43982 0.44287 0.45350 0.48537 0.49197 0.49767 0.52046 0.54980 0.58032 0.58982 0.59088 0.59286 0.59645 0.61005 0.62446 1.00696 -1.73744203e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 3.31218 2.54883 2.55442 2.55584 2.54146 2.54030 2.54474 2.54526 2.55945 2.74374 2.28804 2.86874 2.88076 2.86718 2.86998 2.91451 2.77371 2.04707 2.80274 2.04582 2.06695 2.05495 2.06722 2.06772 2.06500 2.06742 2.51929 2.04512 2.84901 2.83057 2.05921 2.05928 2.63061 2.63015 2.62237 2.62346 2.63145 2.63196 2.84208 2.06791 2.05944 2.05940 2.01332 2.10204 2.02777 2.11021 2.01616 1.97799 2.12917 2.00495 2.12429 1.97197 2.00000 2.13303 2.02241 2.12368 2.00413 1.97129 1.91006 1.97652 1.91486 1.89551 1.88299 1.88149 1.92631 1.95543 1.92245 1.88680 1.88551 1.88534 2.18905 2.05723 2.03690 2.14170 1.92104 2.22042 2.16602 1.97422 2.14295 1.86958 1.90370 1.90376 1.94387 1.94280 1.89935 1.87199 1.87080 1.94723 1.86441 1.95279 1.95169 2.11963 2.12410 2.03922 2.08546 2.07671 2.12100 2.08696 2.07601 2.12020 2.07360 2.08258 2.12701 2.07405 2.08268 2.12646 2.03243 2.12537 2.12532 1.92698 1.93177 1.93166 1.88174 1.88166 1.90863 -0.00252 3.13215 -3.09874 1.07843 -0.99398 -0.00183 2.54895 -2.50120 0.04958 -0.00572 -2.53402 2.48776 -0.04054 -1.43627 0.68115 2.78406 -2.69678 -0.57936 1.52355 1.07997 -3.08580 -0.98288 -2.68732 -0.58374 1.51534 -1.49069 0.61288 2.71196 1.05157 -3.12804 -1.02896 0.00193 2.48400 -2.48537 -0.00331 2.37269 -0.77200 -2.65734 0.48115 -0.17961 2.95888 -2.42112 0.71316 2.61646 -0.53245 0.12324 -3.02566 0.00747 -3.13220 -3.13105 0.01246 -3.13537 1.05045 -1.04030 0.00449 -2.09287 2.09956 1.52665 -1.59070 -2.67623 0.48960 -0.55312 2.61271 0.01860 -3.12836 3.13708 -0.00988 -0.01845 3.12874 -3.13687 0.01033 -0.00092 3.13940 -3.13717 0.00315 0.00069 -3.14010 3.13671 -0.00407 3.13944 0.00909 -0.00296 -3.13331 -3.13946 -0.00911 0.00341 3.13376 1.56620 -2.63480 -0.51582 -1.56355 0.51863 2.63761 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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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0.00003 -0.00002 0.00001 0.00001 -0.00015 -0.00015 -0.00015 -0.00001 0.00000 -0.00000 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00018 0.00017 0.00018 0.00018 0.00017 0.00016 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00009 0.00010 0.00009 0.00010 0.00009 0.00010 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00000 0.00004 -0.00000 0.00003 0.00020 0.00019 0.00016 0.00016 0.00015 0.00012 3.31219 2.54883 2.55441 2.55585 2.54145 2.54030 2.54473 2.54525 2.55946 2.74375 2.28804 2.86874 2.88076 2.86718 2.86999 2.91452 2.77371 2.04707 2.80275 2.04582 2.06695 2.05495 2.06722 2.06772 2.06500 2.06742 2.51929 2.04512 2.84902 2.83057 2.05921 2.05928 2.63059 2.63017 2.62239 2.62344 2.63147 2.63194 2.84208 2.06791 2.05944 2.05940 2.01331 2.10204 2.02776 2.11022 2.01616 1.97798 2.12918 2.00495 2.12430 1.97196 2.00000 2.13303 2.02242 2.12366 2.00413 1.97129 1.91006 1.97652 1.91486 1.89551 1.88299 1.88148 1.92631 1.95543 1.92245 1.88680 1.88551 1.88534 2.18905 2.05723 2.03690 2.14171 1.92104 2.22042 2.16602 1.97422 2.14295 1.86958 1.90369 1.90376 1.94387 1.94280 1.89935 1.87200 1.87079 1.94722 1.86441 1.95279 1.95167 2.11965 2.12408 2.03922 2.08548 2.07670 2.12100 2.08694 2.07602 2.12020 2.07361 2.08257 2.12700 2.07404 2.08268 2.12646 2.03243 2.12540 2.12530 1.92700 1.93176 1.93167 1.88172 1.88169 1.90861 -0.00251 3.13217 -3.09889 1.07828 -0.99412 -0.00184 2.54895 -2.50120 0.04959 -0.00569 -2.53402 2.48779 -0.04054 -1.43627 0.68115 2.78406 -2.69679 -0.57937 1.52354 1.07997 -3.08580 -0.98289 -2.68732 -0.58374 1.51533 -1.49069 0.61288 2.71196 1.05157 -3.12803 -1.02896 0.00193 2.48397 -2.48536 -0.00332 2.37287 -0.77183 -2.65716 0.48132 -0.17944 2.95904 -2.42115 0.71313 2.61643 -0.53248 0.12323 -3.02567 0.00748 -3.13219 -3.13104 0.01247 -3.13538 1.05043 -1.04031 0.00448 -2.09289 2.09955 1.52674 -1.59060 -2.67614 0.48970 -0.55303 2.61282 0.01860 -3.12836 3.13707 -0.00990 -0.01846 3.12874 -3.13687 0.01034 -0.00092 3.13941 -3.13716 0.00316 0.00069 -3.14010 3.13671 -0.00408 3.13945 0.00906 -0.00296 -3.13335 -3.13946 -0.00907 0.00341 3.13380 1.56640 -2.63461 -0.51566 -1.56339 0.51878 2.63773 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001026 0.000256 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.363805e-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 1 2 3 4 5 6 7 8 9 9 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 19 19 19 21 21 22 23 24 25 26 27 27 27 18 20 20 20 22 23 24 25 17 19 17 12 13 14 15 13 16 28 17 29 30 31 32 33 34 35 18 36 20 21 37 38 22 23 25 24 26 26 27 39 40 41 1.7527 1.3488 1.3517 1.3525 1.3449 1.3443 1.3466 1.3469 1.3544 1.4519 1.2108 1.5181 1.5244 1.5172 1.5187 1.5423 1.4678 1.0833 1.4831 1.0826 1.0938 1.0874 1.0939 1.0942 1.0928 1.094 1.3332 1.0822 1.5076 1.4979 1.0897 1.0897 1.3921 1.3918 1.3877 1.3883 1.3925 1.3928 1.504 1.0943 1.0898 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 12 12 13 13 14 11 11 13 13 16 11 11 12 12 17 11 11 11 30 30 31 11 11 11 33 33 34 12 12 18 9 9 10 1 1 16 9 9 9 21 21 37 2 2 2 3 3 4 19 19 22 5 5 21 6 6 21 7 7 23 8 8 22 24 24 25 26 26 26 39 39 40 9 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 19 14 15 14 15 15 16 28 16 28 28 17 29 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 10 13 13 16 20 20 21 37 38 37 38 38 3 4 18 4 18 18 22 23 23 21 25 25 21 24 24 23 26 26 22 26 26 25 27 27 39 40 41 40 41 41 115.3547 120.4379 116.1824 120.9062 115.5176 113.3305 121.9922 114.8754 121.713 112.9854 114.5915 122.2134 115.8757 121.6779 114.8282 112.9464 109.4382 113.2461 109.7136 108.6046 107.8873 107.8012 110.3696 112.0381 110.1483 108.1057 108.0318 108.0221 125.4231 117.8708 116.7059 122.7106 110.0676 127.2205 124.1036 113.1144 122.7819 107.1192 109.0737 109.0775 111.3754 111.314 108.8247 107.2574 107.1887 111.5678 106.8229 111.8864 111.8233 121.4457 121.7019 116.8387 119.4882 118.9865 121.5246 119.5741 118.9468 121.4784 118.8086 119.3228 121.8686 118.8341 119.3286 121.8372 116.4497 121.775 121.7721 110.408 110.6824 110.6761 107.8155 107.8112 109.3566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 17 17 17 14 14 15 15 14 14 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 16 16 28 28 11 11 13 13 28 28 11 11 12 12 29 29 12 12 36 36 1 1 1 16 16 16 9 9 37 37 38 38 19 19 23 23 19 19 22 22 5 5 21 21 6 6 21 21 7 7 23 23 8 8 22 22 24 24 24 25 25 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 17 17 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 10 13 21 37 38 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 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10.106782 7.837043 11.547774 10.500783 10.202599 9.606807 9.633597 11.058479 10.699995 6.854965 6.859768 0.000000 13.135495 12.850950 13.462218 14.483284 4.915539 5.705591 3.835322 2.512881 6.966459 8.905167 10.224086 10.514459 9.035703 10.737872 10.574724 11.259677 8.296644 12.358852 6.322507 13.239287 4.849158 4.053906 4.544650 3.380395 2.687122 2.146476 1.089807 10.864601 8.528992 11.814828 10.638120 10.345841 10.126916 10.405657 11.656052 11.021475 6.880569 6.640119 1.764906 0.000000 12.765125 12.559870 12.928596 14.179370 5.706570 4.913925 2.511134 3.836602 6.978376 8.929747 10.409223 10.441949 9.067334 11.059617 10.858055 11.090120 8.319806 12.064616 6.323326 12.881521 4.848962 4.544225 4.053952 2.686273 3.381028 2.146384 1.089788 10.715253 8.532883 12.139070 10.892432 10.836721 10.578146 10.581605 11.951959 10.901027 6.644720 6.870375 1.764843 1.778372 0.000000 C17H14ClF7O2 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 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1862,-.5696,1.908;4.7188,-1.2173,-1.942;5.3326,-2.6085,-.3877;6.5495,-.864,-.8239;-3.6832,1.912,-1.2939;-2.7255,-2.5055,.0862;-5.2117,-2.7334,1.0818;-6.1701,1.6842,-.2967;-.924,.4024,-.1185;.8153,.4142,-1.5494;2.0824,2.3692,.5611;2.5983,.9882,.9237;1.0889,1.2227,.711;2.3813,2.9683,-.8004;2.0709,3.3955,1.6805;3.3937,.1848,-.0123;.3668,.6455,-.4488;4.4942,-.5003,.2992;-1.7429,-.1554,-1.1798;5.2733,-1.2984,-.7151;-3.1329,-.2919,-.6387;-4.0459,.7565,-.7092;-3.5644,-1.4601,-.0171;-4.8491,-1.5763,.4962;-5.3291,.6371,-.1945;-5.768,-.5328,.4207;-7.1558,-.6572,.9868;2.8638,.8602,1.9661;.4971,1.2258,1.6176;3.3794,3.4156,-.7901;2.3348,2.2421,-1.6085;1.6603,3.7609,-1.0211;1.3051,4.1543,1.4936;1.8672,2.9397,2.6526;3.04,3.8996,1.7395;3.0659,.1363,-1.0426;-1.3346,-1.1219,-1.474;-1.7164,.5139,-2.0393;-7.1721,-.3332,2.0319;-7.8551,-.0313,.4327;-7.4935,-1.6928,.9536; 0.3245395 0.0616828 0.0572417 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= 681 681 681 681 681 MxSgAt= 41 MxSgA2= 41. 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= 686 RedAO= T EigKep= 1.17D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.09D-07 NBFU= 685 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= 671 671 671 671 671 MxSgAt= 41 MxSgA2= 41. 1 -1.65311848e+00 1.09901874e+00 6.88288716e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007166969 -0.000380890 0.012570213 0.007361306 -0.000259560 -0.012343539 0.001387464 0.015868131 0.004480202 -0.016011021 -0.001641868 -0.004858212 -0.003537735 -0.009458728 -0.006624880 -0.006322423 0.009992101 -0.000603530 0.003706504 0.009093207 0.006591737 0.006005710 -0.010361299 0.000429421 0.004898725 -0.003380770 0.011975902 -0.002816253 0.004479462 -0.012867966 -0.001298606 -0.006362615 -0.002231479 -0.007584258 0.005758896 0.002718219 0.008114795 0.000404867 0.004582648 0.000043143 -0.000547843 -0.004613606 -0.000856108 -0.002596157 0.003103082 0.003638872 -0.001661085 -0.002764647 -0.009345896 -0.003822241 0.003095651 0.003067662 -0.000950227 -0.002702403 0.008947988 0.006279700 -0.007170373 0.005341632 -0.008470413 0.005744432 -0.002574002 0.000293175 -0.002327092 0.001557839 0.004531608 0.002105520 0.002432371 -0.004434159 -0.000463950 -0.001500546 -0.004436835 -0.002799824 -0.002559453 0.005161815 0.000360209 0.003142968 -0.000649382 0.002228795 0.003170360 0.000905935 0.002714927 0.000011390 -0.000087044 -0.000362175 0.001096300 0.000568168 -0.000819205 -0.001990799 -0.000743578 -0.000068681 0.001272510 0.002197404 0.000269955 0.001404901 -0.001552938 -0.000000124 0.001546179 -0.001394460 -0.000799001 0.000121065 0.000794798 0.001552338 -0.001921417 -0.000587678 -0.000792308 0.000582727 0.000353025 -0.000675700 -0.001331787 0.000328770 0.001483272 -0.001430896 -0.002101887 0.000536209 -0.000642101 -0.002201869 0.000750245 0.000990031 -0.001557020 -0.001652729 -0.000952176 0.002629481 0.000248447 0.016011021 0.004827474 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1966.25042945300 -1966.25043925905 -0.000009806055 -1966.25043922233 0.000000036719 -1966.25043935901 -0.000000136677 -1966.25043936182 -0.000000002806 -1966.25043936247 -0.000000000654 -1966.25043936285 -0.000000000377 -1966.25043936261 0.000000000235 -1966.25043936242 0.000000000196 -1966.25043936 9 1.960013431050e+03 -9.979306240881e+03 3.382743765533e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245691381 LenY= 4245182299 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) PT331065.700S 2023-05-13T04:17:25.000 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 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.411731 -0.150012 -0.062039 -0.072245 -0.177940 -0.184755 -0.198662 -0.189698 0.087137 -0.259488 0.095698 -0.128474 -0.429900 -0.590305 -0.257663 -0.230727 -0.154274 -0.262607 0.127916 0.427586 0.646375 -0.092746 -0.547968 -0.772252 -0.353175 1.217721 -0.229259 0.167954 0.177149 0.150033 0.162431 0.151566 0.153644 0.136820 0.150657 0.188314 0.187157 0.194055 0.176108 0.170890 0.163246 -0.00000 -101.57350 -24.72625 -24.72559 -24.72382 -24.72343 -24.72257 -24.71624 -24.71619 -19.19124 -19.13234 -10.44244 -10.32576 -10.30116 -10.30114 -10.29754 -10.29741 -10.26372 -10.26162 -10.23672 -10.23308 -10.22768 -10.21980 -10.21814 -10.21615 -10.20196 -10.18580 -10.17793 -9.48793 -7.25271 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1.47313 1.48125 1.48509 1.48703 1.49673 1.49840 1.50677 1.51080 1.51923 1.52355 1.53203 1.53402 1.53908 1.54809 1.55080 1.55762 1.56910 1.57293 1.58016 1.58679 1.59305 1.59989 1.60996 1.62029 1.62449 1.63273 1.64359 1.65035 1.66060 1.66203 1.66851 1.68171 1.68798 1.69012 1.69515 1.69725 1.70082 1.71218 1.72322 1.72989 1.73595 1.75016 1.76054 1.76817 1.77883 1.78772 1.79251 1.80357 1.81308 1.82437 1.82762 1.84365 1.84658 1.85704 1.87315 1.87704 1.88175 1.89790 1.90726 1.92707 1.93498 1.94002 1.94540 1.95279 1.96541 1.97074 1.99180 2.00214 2.01321 2.02077 2.03720 2.04860 2.06017 2.06620 2.07515 2.07981 2.08723 2.09300 2.11128 2.11956 2.13485 2.15416 2.16279 2.17219 2.18787 2.20065 2.20488 2.22456 2.22976 2.23914 2.25494 2.28608 2.30217 2.31877 2.32785 2.34765 2.35467 2.38023 2.38667 2.39766 2.40347 2.41255 2.42108 2.43781 2.45906 2.46979 2.48112 2.49020 2.50676 2.50941 2.52664 2.53261 2.53756 2.53849 2.54435 2.57418 2.59084 2.60397 2.61321 2.61797 2.63923 2.64616 2.65233 2.65719 2.67358 2.69478 2.70878 2.71839 2.72131 2.73870 2.74482 2.75563 2.77869 2.79860 2.82575 2.83038 2.83824 2.84567 2.86424 2.87884 2.88393 2.89003 2.89942 2.90700 2.92191 2.92919 2.93712 2.98225 2.99445 2.99668 3.01475 3.04761 3.05566 3.05846 3.06804 3.08194 3.09323 3.10306 3.11642 3.12902 3.16239 3.16316 3.18857 3.19605 3.20303 3.21784 3.24488 3.26502 3.34912 3.36444 3.39344 3.41506 3.42748 3.52391 3.55755 3.58265 3.59274 3.63471 3.66519 3.70567 3.70665 3.74182 3.74626 3.75170 3.75405 3.75995 3.76089 3.76563 3.76642 3.76699 3.77315 3.77978 3.78104 3.79277 3.79490 3.79685 3.80008 3.81383 3.82388 3.82718 3.83486 3.88895 3.90973 3.92241 3.92856 3.92933 3.93604 3.96999 3.97973 3.99459 3.99750 4.01454 4.03578 4.05336 4.11085 4.12756 4.13614 4.14661 4.16576 4.17611 4.19456 4.19735 4.29735 4.37441 4.53098 4.54599 4.69078 4.76820 4.79267 4.87833 4.91200 4.91573 4.92966 4.94787 5.05797 5.09736 5.27452 5.37684 5.64055 5.88650 6.28603 6.29901 6.30133 6.32188 6.34189 6.35367 6.35914 6.37398 6.38464 6.38595 6.40845 6.42006 6.46166 6.49866 6.51932 6.59885 6.71666 6.72547 6.75957 6.80411 6.83389 9.79933 23.40439 23.46936 23.61050 23.77972 23.78424 23.83910 23.85480 23.86468 23.88121 23.93524 23.94113 23.97647 23.97665 23.98853 24.02275 24.10189 24.19564 25.85561 26.15601 26.60543 49.90205 50.01850 66.73981 66.76004 66.76151 66.76487 66.79421 66.81363 66.84375 215.79719 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 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.420305 -0.149514 -0.072159 -0.075235 -0.183148 -0.182163 -0.195310 -0.196082 0.077184 -0.252225 0.112303 -0.161694 -0.470557 -0.594515 -0.259459 -0.140918 -0.142360 -0.246533 0.195317 0.354398 0.582329 -0.225689 -0.429016 -0.590485 -0.617065 1.319771 -0.232902 0.171050 0.179348 0.151702 0.162867 0.151280 0.154988 0.138205 0.152544 0.195244 0.193048 0.190005 0.185395 0.164607 0.165136 -0.00000 -1.71991018e+00 1.10930281e+00 7.77054709e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3716 2.8196 1.9751 5.5643 -166.3148 -165.9651 -159.6779 15.2678 2.4278 4.5825 -2.3289 -1.9792 4.3080 15.2678 2.4278 4.5825 -270.4707 -3.1400 -5.4383 40.8590 0.2092 36.9715 -6.8646 -8.8810 -6.9397 -13.0447 -16962.2075 -2633.9933 -1180.8952 321.9904 -217.5701 -118.5861 7.6746 -40.0728 -15.9818 -3516.7869 -3020.1013 -637.8573 29.2653 -4.0526 -44.3411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1966.2504394 6.049E-9 3.762E-6 1.3072258,-3.1201507,1.8129249,11.9044126,-0.7864318,-1.314125 C01 [X(C17H14Cl1F7O2)] 1.3929707 -1.4059192 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4371,.8381,.8221;-4.0312,1.9743,-2.6697;-4.874,3.1897,-1.0757;-6.0953,1.6832,-2.0521;3.6984,-2.1902,-.7423;2.8135,2.0641,1.1161;5.0084,1.8495,2.6525;5.8936,-2.4053,.7958;.8755,-.5493,.0404;-.4761,-.1481,-1.716;-2.3585,-2.2228,-.2897;-2.8288,-.8573,.1779;-1.3362,-1.2361,.2626;-2.3795,-2.5796,-1.7643;-2.6938,-3.3939,.6173;-3.3143,.1614,-.7607;-.3179,-.5874,-.5989;-4.3965,.9201,-.5859;1.963,.0546,-.7086;-4.8484,1.9429,-1.5971;3.1945,-.0542,.1371;4.0088,-1.1824,.0924;3.5639,.9526,1.0242;4.6981,.8402,1.8168;5.1416,-1.2916,.8865;5.5198,-.2831,1.7695;6.7423,-.4072,2.6366;-3.319,-.8504,1.1439;-.975,-1.4401,1.2626;-3.3859,-2.902,-2.0464;-2.0857,-1.7552,-2.4096;-1.695,-3.4119,-1.9523;-1.971,-4.2033,.4772;-2.6859,-3.1105,1.6727;-3.6881,-3.7827,.3787;-2.752,.3188,-1.6719;1.716,1.095,-.9185;2.0828,-.4759,-1.6529;6.4871,-.8782,3.5908;7.4974,-1.0251,2.1512;7.1629,.575,2.8516; Gaussian 16 GINC-DEPAZ15 VALENTIN Optimization Tefluthrin-cis/ CONF72 gas EM64L-G16RevC.01 117 C1[X(C17H14ClF7O2)] 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 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4371,.8381,.8221;-4.0312,1.9743,-2.6697;-4.874,3.1897,-1.0757;-6.0953,1.6832,-2.0521;3.6984,-2.1902,-.7423;2.8135,2.0641,1.1161;5.0084,1.8495,2.6525;5.8936,-2.4053,.7958;.8755,-.5493,.0404;-.4761,-.1481,-1.716;-2.3585,-2.2228,-.2897;-2.8288,-.8573,.1779;-1.3362,-1.2361,.2626;-2.3795,-2.5796,-1.7643;-2.6938,-3.3939,.6173;-3.3143,.1614,-.7607;-.3179,-.5874,-.5989;-4.3965,.9201,-.5859;1.963,.0546,-.7086;-4.8484,1.9429,-1.5971;3.1945,-.0542,.1371;4.0088,-1.1824,.0924;3.5639,.9526,1.0242;4.6982,.8402,1.8168;5.1416,-1.2916,.8865;5.5198,-.2831,1.7695;6.7423,-.4072,2.6366;-3.319,-.8504,1.1439;-.975,-1.4401,1.2626;-3.3859,-2.902,-2.0464;-2.0857,-1.7552,-2.4096;-1.695,-3.4119,-1.9523;-1.971,-4.2033,.4772;-2.6859,-3.1105,1.6727;-3.6881,-3.7827,.3787;-2.752,.3188,-1.6719;1.716,1.095,-.9185;2.0828,-.4759,-1.6529;6.4871,-.8782,3.5908;7.4974,-1.0251,2.1512;7.1629,.575,2.8516; Optimization Tefluthrin-cis/ CONF72 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 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 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Tefluthrin-cis/gaussian/gas/CONF72/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 1 2 3 4 5 6 7 8 9 9 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 19 19 19 21 21 22 23 24 25 26 27 27 27 18 20 20 20 22 23 24 25 17 19 17 12 13 14 15 13 16 28 17 29 30 31 32 33 34 35 18 36 20 21 37 38 22 23 25 24 26 26 27 39 40 41 1.7527 1.3488 1.3517 1.3525 1.3449 1.3443 1.3466 1.3469 1.3544 1.4519 1.2108 1.5181 1.5244 1.5172 1.5187 1.5423 1.4678 1.0833 1.4831 1.0826 1.0938 1.0874 1.0939 1.0942 1.0928 1.094 1.3332 1.0822 1.5076 1.4979 1.0897 1.0897 1.3921 1.3918 1.3877 1.3883 1.3925 1.3928 1.504 1.0943 1.0898 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 12 12 13 13 14 11 11 13 13 16 11 11 12 12 17 11 11 11 30 30 31 11 11 11 33 33 34 12 12 18 9 9 10 1 1 16 9 9 9 21 21 37 2 2 2 3 3 4 19 19 22 5 5 21 6 6 21 7 7 23 8 8 22 24 24 25 26 26 26 39 39 40 9 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 19 14 15 14 15 15 16 28 16 28 28 17 29 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 10 13 13 16 20 20 21 37 38 37 38 38 3 4 18 4 18 18 22 23 23 21 25 25 21 24 24 23 26 26 22 26 26 25 27 27 39 40 41 40 41 41 115.3547 120.4379 116.1824 120.9062 115.5176 113.3305 121.9922 114.8754 121.713 112.9854 114.5915 122.2134 115.8757 121.6779 114.8282 112.9464 109.4382 113.2461 109.7136 108.6046 107.8873 107.8012 110.3696 112.0381 110.1483 108.1057 108.0318 108.0221 125.4231 117.8708 116.7059 122.7106 110.0676 127.2205 124.1036 113.1144 122.7819 107.1192 109.0737 109.0775 111.3754 111.314 108.8247 107.2574 107.1887 111.5678 106.8229 111.8864 111.8233 121.4457 121.7019 116.8387 119.4882 118.9865 121.5246 119.5741 118.9468 121.4784 118.8086 119.3228 121.8686 118.8341 119.3286 121.8372 116.4497 121.775 121.7721 110.408 110.6824 110.6761 107.8155 107.8112 109.3566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 17 17 17 14 14 15 15 14 14 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 16 16 28 28 11 11 13 13 28 28 11 11 12 12 29 29 12 12 36 36 1 1 1 16 16 16 9 9 37 37 38 38 19 19 23 23 19 19 22 22 5 5 21 21 6 6 21 21 7 7 23 23 8 8 22 22 24 24 24 25 25 25 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 17 17 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 10 13 21 37 38 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 29 17 29 18 36 18 36 18 36 9 10 9 10 9 10 1 20 1 20 2 3 4 2 3 4 22 23 22 23 22 23 5 25 5 25 6 24 6 24 8 26 8 26 7 26 7 26 25 27 25 27 24 27 24 27 39 40 41 39 40 41 -0.1444 179.4591 -177.5447 61.7897 -56.9506 -0.1048 146.0439 -143.308 2.8406 -0.3278 -145.1889 142.5381 -2.3229 -82.2921 39.027 159.515 -154.514 -33.195 87.2931 61.8779 -176.8031 -56.315 -153.972 -33.446 86.8223 -85.4104 35.1157 155.384 60.2507 -179.2232 -58.9549 0.1108 142.3225 -142.4013 -0.1896 135.9454 -44.2324 -152.2545 27.5676 -10.2908 169.5313 -138.7198 40.8613 149.9119 -30.507 7.0613 -173.3576 0.428 -179.462 -179.396 0.714 -179.6437 60.1862 -59.6049 0.2573 -119.9129 120.296 87.4705 -91.1406 -153.3369 28.0519 -31.6915 149.6973 1.0657 -179.242 179.7415 -0.5662 -1.0572 179.2637 -179.7293 0.5916 -0.0528 179.8745 -179.7466 0.1807 0.0394 -179.9143 179.7204 -0.2333 179.8768 0.521 -0.1698 -179.5255 -179.8775 -0.5218 0.1955 179.5513 89.7366 -150.9631 -29.5543 -89.5848 29.7154 151.1242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00105 0.00139 0.00177 0.00252 0.00267 0.00292 0.00308 0.01242 0.01450 0.01816 0.01905 0.01948 0.01994 0.02002 0.02122 0.02230 0.02328 0.02405 0.02540 0.02703 0.02806 0.03060 0.03159 0.03178 0.03214 0.03927 0.04466 0.04521 0.04616 0.04743 0.05317 0.05637 0.05693 0.05783 0.06282 0.06353 0.07474 0.09141 0.09845 0.12163 0.12296 0.12319 0.12337 0.12579 0.12857 0.13713 0.13995 0.14214 0.14641 0.14859 0.15182 0.15642 0.15742 0.15947 0.17102 0.17315 0.17897 0.18088 0.18112 0.18437 0.18649 0.19151 0.19622 0.20939 0.21353 0.21762 0.22361 0.22616 0.22827 0.23137 0.23452 0.23530 0.23608 0.24930 0.25924 0.26318 0.27813 0.30056 0.30536 0.30692 0.31592 0.31818 0.32968 0.33091 0.33174 0.33196 0.33293 0.33463 0.33679 0.33735 0.34060 0.34114 0.34461 0.34547 0.34842 0.35165 0.35466 0.35530 0.35609 0.35625 0.35694 0.36347 0.39175 0.39952 0.41204 0.42712 0.43676 0.44673 0.45874 0.47110 0.47755 0.47866 0.50908 0.52650 0.62399 0.83973 Angle between quadratic step and forces= 77.43 degrees. 1 2 0.00014242 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 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 3.31218 2.54883 2.55442 2.55584 2.54146 2.54030 2.54474 2.54526 2.55945 2.74374 2.28804 2.86874 2.88076 2.86718 2.86998 2.91451 2.77371 2.04707 2.80274 2.04582 2.06695 2.05495 2.06722 2.06772 2.06500 2.06742 2.51929 2.04512 2.84901 2.83057 2.05921 2.05928 2.63061 2.63015 2.62237 2.62346 2.63145 2.63196 2.84208 2.06791 2.05944 2.05940 2.01332 2.10204 2.02777 2.11021 2.01616 1.97799 2.12917 2.00495 2.12429 1.97197 2.00000 2.13303 2.02241 2.12368 2.00413 1.97129 1.91006 1.97652 1.91486 1.89551 1.88299 1.88149 1.92631 1.95543 1.92245 1.88680 1.88551 1.88534 2.18905 2.05723 2.03690 2.14170 1.92104 2.22042 2.16602 1.97422 2.14295 1.86958 1.90370 1.90376 1.94387 1.94280 1.89935 1.87199 1.87080 1.94723 1.86441 1.95279 1.95169 2.11963 2.12410 2.03922 2.08546 2.07671 2.12100 2.08696 2.07601 2.12020 2.07360 2.08258 2.12701 2.07405 2.08268 2.12646 2.03243 2.12537 2.12532 1.92698 1.93177 1.93166 1.88174 1.88166 1.90863 -0.00252 3.13215 -3.09874 1.07843 -0.99398 -0.00183 2.54895 -2.50120 0.04958 -0.00572 -2.53402 2.48776 -0.04054 -1.43627 0.68115 2.78406 -2.69678 -0.57936 1.52355 1.07997 -3.08580 -0.98288 -2.68732 -0.58374 1.51534 -1.49069 0.61288 2.71196 1.05157 -3.12804 -1.02896 0.00193 2.48400 -2.48537 -0.00331 2.37269 -0.77200 -2.65734 0.48115 -0.17961 2.95888 -2.42112 0.71316 2.61646 -0.53245 0.12324 -3.02566 0.00747 -3.13220 -3.13105 0.01246 -3.13537 1.05045 -1.04030 0.00449 -2.09287 2.09956 1.52665 -1.59070 -2.67623 0.48960 -0.55312 2.61271 0.01860 -3.12836 3.13708 -0.00988 -0.01845 3.12874 -3.13687 0.01033 -0.00092 3.13940 -3.13717 0.00315 0.00069 -3.14010 3.13671 -0.00407 3.13944 0.00909 -0.00296 -3.13331 -3.13946 -0.00911 0.00341 3.13376 1.56620 -2.63480 -0.51582 -1.56355 0.51863 2.63761 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 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 0.00001 -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 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0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00017 -0.00017 -0.00016 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00003 -0.00004 -0.00002 0.00022 0.00021 0.00025 0.00024 0.00023 0.00022 0.00015 0.00014 0.00017 0.00015 0.00014 0.00013 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00006 0.00007 0.00006 0.00007 0.00006 0.00007 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00003 0.00008 0.00006 0.00004 0.00005 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00004 0.00004 0.00004 -0.00003 0.00002 -0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00000 0.00002 -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 0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00017 -0.00017 -0.00016 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00003 -0.00004 -0.00002 0.00022 0.00021 0.00025 0.00024 0.00023 0.00022 0.00015 0.00014 0.00017 0.00015 0.00014 0.00013 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00006 0.00007 0.00006 0.00007 0.00006 0.00007 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00003 0.00008 0.00006 0.00004 0.00005 0.00003 0.00001 3.31219 2.54884 2.55440 2.55586 2.54145 2.54030 2.54473 2.54525 2.55946 2.74376 2.28804 2.86874 2.88077 2.86718 2.86998 2.91450 2.77371 2.04707 2.80275 2.04582 2.06695 2.05495 2.06722 2.06772 2.06500 2.06742 2.51929 2.04512 2.84902 2.83057 2.05921 2.05928 2.63058 2.63019 2.62240 2.62343 2.63148 2.63193 2.84208 2.06791 2.05944 2.05940 2.01331 2.10204 2.02777 2.11021 2.01617 1.97799 2.12919 2.00494 2.12431 1.97195 1.99999 2.13300 2.02242 2.12368 2.00415 1.97129 1.91006 1.97652 1.91486 1.89550 1.88299 1.88149 1.92631 1.95543 1.92245 1.88680 1.88551 1.88534 2.18905 2.05723 2.03690 2.14171 1.92104 2.22042 2.16603 1.97421 2.14295 1.86958 1.90369 1.90376 1.94387 1.94280 1.89935 1.87201 1.87079 1.94722 1.86441 1.95279 1.95167 2.11965 2.12407 2.03922 2.08549 2.07669 2.12099 2.08694 2.07603 2.12020 2.07362 2.08257 2.12700 2.07403 2.08269 2.12647 2.03244 2.12540 2.12530 1.92701 1.93176 1.93167 1.88172 1.88168 1.90862 -0.00251 3.13215 -3.09891 1.07826 -0.99414 -0.00181 2.54896 -2.50118 0.04959 -0.00573 -2.53401 2.48775 -0.04053 -1.43628 0.68114 2.78405 -2.69678 -0.57937 1.52355 1.07997 -3.08580 -0.98288 -2.68730 -0.58372 1.51535 -1.49068 0.61290 2.71198 1.05159 -3.12802 -1.02894 0.00188 2.48397 -2.48541 -0.00333 2.37292 -0.77179 -2.65709 0.48138 -0.17938 2.95910 -2.42096 0.71330 2.61662 -0.53230 0.12338 -3.02554 0.00748 -3.13220 -3.13103 0.01248 -3.13537 1.05044 -1.04031 0.00450 -2.09288 2.09956 1.52671 -1.59063 -2.67617 0.48967 -0.55306 2.61279 0.01861 -3.12836 3.13707 -0.00989 -0.01846 3.12874 -3.13686 0.01034 -0.00092 3.13940 -3.13716 0.00316 0.00069 -3.14009 3.13671 -0.00407 3.13944 0.00907 -0.00297 -3.13335 -3.13945 -0.00908 0.00342 3.13379 1.56628 -2.63474 -0.51578 -1.56350 0.51866 2.63762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000673 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.214655e-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 1 2 3 4 5 6 7 8 9 9 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 19 19 19 21 21 22 23 24 25 26 27 27 27 18 20 20 20 22 23 24 25 17 19 17 12 13 14 15 13 16 28 17 29 30 31 32 33 34 35 18 36 20 21 37 38 22 23 25 24 26 26 27 39 40 41 1.7527 1.3488 1.3517 1.3525 1.3449 1.3443 1.3466 1.3469 1.3544 1.4519 1.2108 1.5181 1.5244 1.5172 1.5187 1.5423 1.4678 1.0833 1.4831 1.0826 1.0938 1.0874 1.0939 1.0942 1.0928 1.094 1.3332 1.0822 1.5076 1.4979 1.0897 1.0897 1.3921 1.3918 1.3877 1.3883 1.3925 1.3928 1.504 1.0943 1.0898 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 12 12 13 13 14 11 11 13 13 16 11 11 12 12 17 11 11 11 30 30 31 11 11 11 33 33 34 12 12 18 9 9 10 1 1 16 9 9 9 21 21 37 2 2 2 3 3 4 19 19 22 5 5 21 6 6 21 7 7 23 8 8 22 24 24 25 26 26 26 39 39 40 9 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 19 14 15 14 15 15 16 28 16 28 28 17 29 17 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 10 13 13 16 20 20 21 37 38 37 38 38 3 4 18 4 18 18 22 23 23 21 25 25 21 24 24 23 26 26 22 26 26 25 27 27 39 40 41 40 41 41 115.3547 120.4379 116.1824 120.9062 115.5176 113.3305 121.9922 114.8754 121.713 112.9854 114.5915 122.2134 115.8757 121.6779 114.8282 112.9464 109.4382 113.2461 109.7136 108.6046 107.8873 107.8012 110.3696 112.0381 110.1483 108.1057 108.0318 108.0221 125.4231 117.8708 116.7059 122.7106 110.0676 127.2205 124.1036 113.1144 122.7819 107.1192 109.0737 109.0775 111.3754 111.314 108.8247 107.2574 107.1887 111.5678 106.8229 111.8864 111.8233 121.4457 121.7019 116.8387 119.4882 118.9865 121.5246 119.5741 118.9468 121.4784 118.8086 119.3228 121.8686 118.8341 119.3286 121.8372 116.4497 121.775 121.7721 110.408 110.6824 110.6761 107.8155 107.8112 109.3566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 17 17 17 14 14 15 15 14 14 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 16 16 28 28 11 11 13 13 28 28 11 11 12 12 29 29 12 12 36 36 1 1 1 16 16 16 9 9 37 37 38 38 19 19 23 23 19 19 22 22 5 5 21 21 6 6 21 21 7 7 23 23 8 8 22 22 24 24 24 25 25 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 17 17 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 10 13 21 37 38 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 686 A 686 1101 713 106 106 2670.3420293795 41 41 41 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 -0.0434244444 0.000000 3.931957 0.000000 3.073939 2.174439 0.000000 3.067370 2.174083 2.171328 0.000000 9.750744 8.989177 10.126314 10.613009 0.000000 8.346390 7.822411 8.072757 9.463072 4.726104 0.000000 10.652810 10.490765 10.647022 12.060440 5.436935 2.687813 0.000000 11.785815 11.388237 12.277974 12.983050 2.689007 5.437382 4.725911 0.000000 6.510456 6.147294 6.948660 7.612836 3.357658 3.426778 5.445935 5.403334 0.000000 5.659204 4.248883 5.558157 5.919624 4.748152 4.872014 7.290734 7.209504 2.252282 0.000000 4.481496 5.106698 6.020118 5.685666 6.073893 6.863194 8.916922 8.325142 3.656300 3.143553 0.000000 3.176921 4.191975 4.704594 4.700752 6.725221 6.422665 8.652896 8.880217 3.719695 3.102433 1.518071 0.000000 4.629614 5.115482 5.821986 6.043957 5.221828 5.370216 7.448884 7.343056 2.326515 2.416232 1.524432 1.542293 0.000000 5.264934 4.928118 6.323155 5.662269 6.175560 7.538445 9.680213 8.661890 4.239609 3.088261 1.517248 2.634443 2.646119 0.000000 5.047594 6.435141 7.138944 6.668821 6.645129 7.769713 9.537211 8.645888 4.600491 4.571359 1.518730 2.577912 2.573938 2.536482 0.000000 2.733068 2.728547 3.420952 3.423113 7.396538 6.685231 9.152423 9.684801 4.324522 3.010605 2.611503 1.467784 2.629260 3.065006 3.863177 0.000000 5.500695 4.963782 5.937364 6.375391 4.326747 4.447162 6.699227 6.620616 1.354403 1.210781 2.633275 2.642134 1.483148 3.094736 3.873017 3.092752 0.000000 1.752733 2.363723 2.370550 2.370277 8.673313 7.495983 9.990173 10.901965 5.508698 4.217553 3.757525 2.489986 3.838554 4.207686 4.791374 1.333153 4.348269 0.000000 7.597276 6.592546 7.530523 8.330276 2.837615 2.844447 4.877825 4.874807 1.451926 2.646752 4.902766 4.957700 3.673323 5.187578 5.944351 5.278613 2.372063 6.419285 0.000000 2.723919 1.348784 1.351742 1.352492 9.532132 8.129033 10.734302 11.833128 6.454142 4.848034 5.026133 3.882061 5.089207 5.155215 6.166626 2.495345 5.284319 1.507632 7.123920 0.000000 8.704648 8.012743 8.780427 9.701139 2.364245 2.364538 3.638938 3.639550 2.373197 4.112950 5.976676 6.076773 4.683959 6.408006 6.786434 6.573966 3.628092 7.687365 1.497874 8.466677 0.000000 9.687139 9.068385 9.969201 10.719301 1.344880 3.607862 4.092195 2.354282 3.196996 4.945145 6.463019 6.845876 5.347935 6.797783 7.077458 7.494074 4.421802 8.690775 2.521318 9.543162 1.392061 0.000000 9.004024 8.507327 8.978510 10.163572 3.607755 1.344269 2.354235 4.093274 3.232785 5.004229 6.847201 6.697672 5.420404 7.454955 7.629916 7.149919 4.480448 8.121677 2.524255 8.866749 1.391815 2.371594 0.000000 10.183979 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1862,-.5696,1.908;4.7188,-1.2173,-1.942;5.3326,-2.6085,-.3877;6.5495,-.864,-.8239;-3.6832,1.912,-1.2939;-2.7255,-2.5055,.0862;-5.2117,-2.7334,1.0818;-6.1701,1.6842,-.2967;-.924,.4024,-.1185;.8153,.4142,-1.5494;2.0824,2.3692,.5611;2.5983,.9882,.9237;1.0889,1.2227,.711;2.3813,2.9683,-.8004;2.0709,3.3955,1.6805;3.3937,.1848,-.0123;.3668,.6455,-.4488;4.4942,-.5003,.2992;-1.7429,-.1554,-1.1798;5.2733,-1.2984,-.7151;-3.1329,-.2919,-.6387;-4.0459,.7565,-.7092;-3.5644,-1.4601,-.0171;-4.8491,-1.5763,.4962;-5.3291,.6371,-.1945;-5.768,-.5328,.4207;-7.1558,-.6572,.9868;2.8638,.8602,1.9661;.4971,1.2258,1.6176;3.3794,3.4156,-.7901;2.3348,2.2421,-1.6085;1.6603,3.7609,-1.0211;1.3051,4.1543,1.4936;1.8672,2.9397,2.6526;3.04,3.8996,1.7395;3.0659,.1363,-1.0426;-1.3346,-1.1219,-1.474;-1.7164,.5139,-2.0393;-7.1721,-.3332,2.0319;-7.8551,-.0313,.4327;-7.4935,-1.6928,.9536; 0.3245395 0.0616828 0.0572417 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= 686 RedAO= T EigKep= 1.17D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.09D-07 NBFU= 685 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= 671 671 671 671 671 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25043936236 -1966.25043936 1 1.960013431324e+03 -9.979306242259e+03 3.382743766637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245691381 LenY= 4245182299 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12800 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 700000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 68.76% of shell-pairs survive, threshold= 0.20 IRatSp=69. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 6.14D-14 1.00D-09 XBig12= 2.47D+02 6.65D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 6.14D-14 1.00D-09 XBig12= 6.20D+01 2.51D+00. 123 vectors produced by pass 2 Test12= 6.14D-14 1.00D-09 XBig12= 7.96D-01 1.00D-01. 123 vectors produced by pass 3 Test12= 6.14D-14 1.00D-09 XBig12= 3.92D-03 5.51D-03. 123 vectors produced by pass 4 Test12= 6.14D-14 1.00D-09 XBig12= 1.21D-05 3.86D-04. 115 vectors produced by pass 5 Test12= 6.14D-14 1.00D-09 XBig12= 1.96D-08 1.47D-05. 64 vectors produced by pass 6 Test12= 6.14D-14 1.00D-09 XBig12= 2.64D-11 3.13D-07. 3 vectors produced by pass 7 Test12= 6.14D-14 1.00D-09 XBig12= 4.12D-14 2.28D-08. 1 vectors produced by pass 8 Test12= 6.14D-14 1.00D-09 XBig12= 7.89D-17 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 798 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.030 -11.393 211.192 -6.875 -8.669 177.926 367.536 -27.017 323.057 -12.426 -23.963 280.862 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT110315.300S 2023-05-13T05:34:14.000 -101.57350 -24.72625 -24.72559 -24.72382 -24.72343 -24.72257 -24.71624 -24.71619 -19.19124 -19.13234 -10.44244 -10.32576 -10.30116 -10.30114 -10.29754 -10.29741 -10.26372 -10.26162 -10.23672 -10.23308 -10.22768 -10.21980 -10.21814 -10.21615 -10.20196 -10.18580 -10.17793 -9.48793 -7.25271 -7.24261 -7.24237 -1.32597 -1.27283 -1.27209 -1.25874 -1.25817 -1.23945 -1.23420 -1.13166 -1.04495 -0.92121 -0.91869 -0.89891 -0.84307 -0.79995 -0.79133 -0.78481 -0.76139 -0.73946 -0.71947 -0.71313 -0.67643 -0.67268 -0.65428 -0.63699 -0.60767 -0.60376 -0.60339 -0.59119 -0.58699 -0.58606 -0.56753 -0.56275 -0.55898 -0.53653 -0.53268 -0.52817 -0.51207 -0.50462 -0.49812 -0.49350 -0.48975 -0.48410 -0.48382 -0.48159 -0.47696 -0.46889 -0.46042 -0.45775 -0.45272 -0.44602 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1.92707 1.93498 1.94002 1.94540 1.95279 1.96541 1.97074 1.99180 2.00214 2.01321 2.02077 2.03720 2.04860 2.06017 2.06620 2.07515 2.07981 2.08723 2.09300 2.11128 2.11956 2.13485 2.15416 2.16279 2.17219 2.18787 2.20065 2.20488 2.22456 2.22976 2.23914 2.25494 2.28608 2.30217 2.31877 2.32785 2.34765 2.35467 2.38023 2.38667 2.39766 2.40347 2.41255 2.42108 2.43781 2.45906 2.46979 2.48112 2.49020 2.50676 2.50941 2.52664 2.53261 2.53756 2.53849 2.54435 2.57418 2.59084 2.60397 2.61321 2.61797 2.63923 2.64616 2.65233 2.65719 2.67358 2.69478 2.70878 2.71839 2.72131 2.73870 2.74482 2.75563 2.77869 2.79860 2.82575 2.83038 2.83824 2.84567 2.86424 2.87884 2.88393 2.89003 2.89942 2.90700 2.92191 2.92919 2.93712 2.98225 2.99445 2.99668 3.01475 3.04761 3.05566 3.05846 3.06804 3.08194 3.09323 3.10306 3.11642 3.12902 3.16239 3.16316 3.18857 3.19605 3.20303 3.21784 3.24488 3.26502 3.34912 3.36444 3.39344 3.41506 3.42748 3.52391 3.55755 3.58265 3.59274 3.63471 3.66519 3.70567 3.70665 3.74182 3.74626 3.75170 3.75405 3.75995 3.76089 3.76563 3.76642 3.76699 3.77315 3.77978 3.78104 3.79277 3.79490 3.79685 3.80008 3.81383 3.82388 3.82718 3.83486 3.88895 3.90973 3.92241 3.92856 3.92933 3.93604 3.96999 3.97973 3.99459 3.99750 4.01454 4.03578 4.05336 4.11085 4.12756 4.13614 4.14661 4.16576 4.17611 4.19456 4.19735 4.29735 4.37441 4.53098 4.54599 4.69078 4.76820 4.79267 4.87833 4.91200 4.91573 4.92966 4.94787 5.05797 5.09736 5.27452 5.37684 5.64055 5.88650 6.28603 6.29901 6.30133 6.32188 6.34189 6.35367 6.35914 6.37398 6.38464 6.38595 6.40845 6.42006 6.46166 6.49866 6.51932 6.59885 6.71666 6.72547 6.75957 6.80411 6.83389 9.79933 23.40439 23.46936 23.61050 23.77972 23.78424 23.83910 23.85480 23.86468 23.88121 23.93524 23.94113 23.97647 23.97665 23.98853 24.02275 24.10189 24.19564 25.85561 26.15601 26.60543 49.90205 50.01850 66.73982 66.76004 66.76151 66.76487 66.79421 66.81363 66.84375 215.79719 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 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.420305 -0.149514 -0.072159 -0.075235 -0.183148 -0.182163 -0.195310 -0.196082 0.077184 -0.252225 0.112303 -0.161694 -0.470557 -0.594515 -0.259459 -0.140918 -0.142360 -0.246533 0.195317 0.354398 0.582329 -0.225689 -0.429016 -0.590485 -0.617065 1.319771 -0.232902 0.171050 0.179348 0.151702 0.162867 0.151280 0.154988 0.138205 0.152544 0.195244 0.193048 0.190005 0.185395 0.164607 0.165136 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C 0.420305 -0.149514 -0.072159 -0.075235 -0.183148 -0.182163 -0.195310 -0.196082 0.077184 -0.252225 0.112303 0.009356 -0.291209 -0.128665 0.186279 0.054326 -0.142360 -0.246533 0.578371 0.354398 0.582329 -0.225689 -0.429016 -0.590485 -0.617065 1.319771 0.282236 0.00000 -1.71990978e+00 1.10930260e+00 7.77055090e-01 2.94030291e+02 -1.13932101e+01 2.11192148e+02 -6.87466018e+00 -8.66883391e+00 1.77926356e+02 -0.3125 0.0007 0.0019 0.0023 1.2736 2.9125 6.7002 11.7749 17.2033 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.6923 11.7705 17.2027 27.4673 37.1892 37.8965 45.2281 62.2159 81.8185 111.4582 125.6223 130.0255 134.3163 160.0753 164.5458 183.1930 199.1117 210.1905 220.2277 225.5247 249.8464 269.6352 283.9618 288.0462 296.8136 298.9516 314.1460 334.3128 345.1499 356.6990 370.7596 393.2721 410.1686 415.3879 452.3817 469.8311 472.2954 479.4300 489.4679 523.6405 546.3074 571.1093 606.9841 624.2231 647.3682 654.3116 671.6667 687.3540 715.7881 717.3168 732.1737 789.8260 804.3008 828.3476 867.5190 884.6207 938.3591 950.4405 955.0720 972.4857 980.4296 988.9634 1005.1009 1022.9219 1038.1749 1056.3442 1078.5404 1087.7902 1107.2012 1117.6239 1119.4565 1136.8956 1139.8281 1146.7895 1169.8731 1211.1431 1252.9242 1270.2944 1273.3797 1292.6051 1326.4437 1335.5203 1335.8798 1396.8319 1410.6285 1417.7786 1424.6498 1431.2006 1433.1361 1450.3612 1476.9870 1486.8992 1487.0902 1493.7866 1502.4741 1506.2932 1511.0714 1516.8212 1518.4168 1635.8171 1683.6328 1702.0800 1767.2889 3019.3667 3030.7364 3038.2277 3080.8664 3083.0105 3084.7787 3093.5233 3103.2266 3133.2637 3138.5054 3147.8262 3161.8527 3174.5005 3206.3520 9.7237 11.7651 10.3632 8.6646 1.0602 6.0797 13.3011 5.8746 5.7166 5.1710 7.8794 12.9663 6.8874 5.0463 4.5077 2.5569 5.9505 7.0021 1.5354 4.4040 1.8384 3.4913 2.9754 4.7895 4.8893 5.6883 8.5394 5.2038 5.6469 8.2350 14.8121 2.9051 4.5407 12.6103 13.5595 7.0240 3.9181 8.3738 4.8732 3.4265 14.9274 7.2082 6.7556 8.7573 7.2745 7.1896 4.1406 12.1579 5.3055 6.9726 9.8202 6.5052 5.4266 4.1320 5.1183 2.6940 2.3377 2.3606 4.7135 5.3611 1.5456 1.7495 2.1397 1.5433 1.9882 1.4751 1.5193 2.4103 2.2133 11.3175 4.9059 5.9050 5.3618 1.7131 2.8297 3.8352 2.3439 1.2889 5.2602 6.1013 1.3249 2.2232 4.1590 1.5062 2.2724 1.2919 1.5272 1.8486 1.3665 1.9125 1.4405 1.1174 1.0467 1.0585 4.2180 1.2022 1.0929 2.7140 1.1091 8.0718 11.6384 7.2851 11.0926 1.0349 1.0404 1.0428 1.1022 1.0571 1.1014 1.1023 1.0917 1.1098 1.1041 1.0962 1.0884 1.0890 1.0877 0.0003 0.0010 0.0018 0.0039 0.0009 0.0051 0.0160 0.0134 0.0225 0.0378 0.0733 0.1292 0.0732 0.0762 0.0719 0.0506 0.1390 0.1823 0.0439 0.1320 0.0676 0.1496 0.1414 0.2341 0.2538 0.2995 0.4965 0.3427 0.3963 0.6173 1.1996 0.2647 0.4501 1.2820 1.6349 0.9135 0.5149 1.1340 0.6879 0.5536 2.6249 1.3852 1.4665 2.0105 1.7962 1.8135 1.1006 3.3843 1.6016 2.1138 3.1017 2.3910 2.0683 1.6705 2.2695 1.2421 1.2127 1.2564 2.5332 2.9872 0.8753 1.0082 1.2736 0.9515 1.2625 0.9698 1.0413 1.6804 1.5986 8.3290 3.6223 4.4968 4.1043 1.3274 2.2818 3.3146 2.1679 1.2254 5.0254 6.0062 1.3734 2.3364 4.3730 1.7315 2.6642 1.5300 1.8262 2.2310 1.6536 2.3703 1.8515 1.4556 1.3637 1.3916 5.6101 1.6071 1.4702 3.6791 1.5066 12.7260 19.4374 12.4351 20.4127 5.5590 5.6307 5.6715 6.1637 5.9201 6.1753 6.2153 6.1943 6.4196 6.4077 6.3999 6.4111 6.4658 6.5884 0.1567 0.1410 0.1375 0.0927 0.0818 0.5737 0.0370 1.1803 0.2767 1.3000 0.5617 0.2109 0.5798 0.8648 0.6743 0.2020 0.5508 3.0141 0.1142 0.5549 1.0299 5.3484 2.2375 1.5512 2.9687 2.1070 3.0601 7.7978 5.6603 8.2138 0.0298 3.8860 0.2320 0.0061 0.0010 0.3656 3.7200 7.0547 3.5832 2.1368 1.5818 1.1032 27.3151 2.8678 4.3406 32.1137 7.4313 0.0022 6.3324 11.8132 8.0795 41.4012 28.4442 66.0424 35.8604 83.6830 30.2886 17.6042 65.5496 34.8909 1.2519 19.6271 8.8513 48.3528 10.4419 7.6227 66.5631 126.6320 168.0344 281.9204 88.7639 16.2165 364.6373 56.6043 266.8906 319.3042 76.1789 22.5144 320.8476 108.1410 11.2538 7.3291 16.7542 147.0828 4.7262 4.5950 26.0221 8.5885 12.0135 69.7150 72.6339 11.3384 0.4217 12.4372 8.6612 3.1487 13.8147 306.0946 13.6206 0.0533 7.9782 25.5045 226.3883 23.5799 34.8430 10.4945 0.0341 6.6120 41.8297 23.3219 7.8919 1.9561 2.6903 3.8658 0.8689 2.6426 23.8130 -0.12 -0.10 0.04 -0.06 -0.03 0.02 -0.20 -0.09 0.02 -0.07 -0.17 0.08 -0.12 0.04 -0.01 0.18 0.10 -0.03 0.22 -0.06 0.02 -0.09 -0.12 0.04 0.01 0.16 -0.05 0.01 0.14 -0.05 0.06 0.09 -0.04 0.00 0.08 -0.02 0.01 0.14 -0.04 0.11 0.07 -0.04 0.09 0.10 -0.04 -0.02 0.03 -0.00 0.01 0.15 -0.05 -0.07 -0.04 0.02 0.01 0.15 -0.05 -0.10 -0.08 0.03 0.03 0.07 -0.02 -0.04 0.01 -0.01 0.12 0.04 -0.02 0.13 -0.04 0.01 -0.02 -0.07 0.02 0.07 -0.10 0.03 0.09 -0.19 0.06 -0.02 0.07 -0.02 0.00 0.16 -0.05 0.12 0.04 -0.02 0.09 0.07 -0.03 0.14 0.10 -0.05 0.12 0.13 -0.06 0.06 0.11 -0.04 0.11 0.06 -0.03 0.00 0.06 -0.01 0.05 0.18 -0.09 -0.04 0.18 -0.03 0.09 -0.20 0.06 0.04 -0.23 0.08 0.15 -0.21 0.05 -0.00 0.13 0.03 -0.02 -0.13 0.08 -0.00 -0.02 0.17 -0.01 -0.05 0.05 0.08 0.08 0.26 -0.09 -0.12 -0.27 -0.07 -0.12 -0.24 0.10 0.08 0.31 -0.00 0.01 -0.04 -0.01 -0.04 -0.04 0.00 0.04 -0.13 -0.01 0.06 -0.06 -0.01 0.05 -0.08 0.02 -0.03 -0.16 0.00 0.10 -0.18 -0.01 0.00 -0.01 -0.00 0.00 -0.05 -0.01 0.02 0.03 -0.01 -0.01 -0.02 -0.01 -0.04 0.08 -0.00 -0.02 -0.01 0.04 0.03 0.14 -0.04 -0.07 -0.13 -0.03 -0.07 -0.11 0.05 0.03 0.16 0.01 -0.02 0.03 0.02 -0.02 0.05 -0.02 0.11 -0.05 -0.01 0.10 -0.08 0.02 -0.03 -0.17 0.02 -0.07 -0.12 0.02 -0.04 -0.21 0.01 0.09 -0.23 -0.01 0.15 -0.16 0.00 0.09 -0.20 -0.01 -0.06 -0.01 -0.01 -0.01 -0.03 -0.03 -0.01 -0.03 0.06 -0.10 0.08 0.03 0.05 0.12 -0.01 -0.00 -0.02 0.18 0.17 -0.04 -0.11 -0.25 0.06 0.19 -0.02 0.15 -0.03 0.06 -0.15 -0.17 0.08 -0.02 0.06 0.12 -0.04 0.07 -0.00 -0.03 -0.15 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oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-cis/gaussian/gas/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tefluthrin-cis/ CONF72 gas Redundant internal coordinates found in file. 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0.3245395 0.0616828 0.0572417 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= 686 RedAO= T EigKep= 1.17D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.09D-07 NBFU= 685 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= 675 675 675 675 675 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25043936252 -1966.25043936 1 1.960013431196e+03 -9.979306242605e+03 3.382743767112e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245691381 LenY= 4245182299 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. 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2.20065 2.20488 2.22456 2.22976 2.23914 2.25494 2.28608 2.30217 2.31877 2.32785 2.34765 2.35467 2.38023 2.38667 2.39766 2.40347 2.41255 2.42108 2.43781 2.45906 2.46979 2.48112 2.49020 2.50676 2.50941 2.52664 2.53261 2.53756 2.53849 2.54435 2.57418 2.59084 2.60397 2.61321 2.61797 2.63923 2.64616 2.65233 2.65719 2.67358 2.69478 2.70878 2.71839 2.72131 2.73870 2.74482 2.75563 2.77869 2.79860 2.82575 2.83038 2.83824 2.84567 2.86424 2.87884 2.88393 2.89003 2.89942 2.90700 2.92191 2.92919 2.93712 2.98225 2.99445 2.99668 3.01475 3.04761 3.05566 3.05846 3.06804 3.08194 3.09323 3.10306 3.11642 3.12902 3.16239 3.16316 3.18857 3.19605 3.20303 3.21784 3.24488 3.26502 3.34912 3.36444 3.39344 3.41506 3.42748 3.52391 3.55755 3.58265 3.59274 3.63471 3.66519 3.70567 3.70665 3.74182 3.74626 3.75170 3.75405 3.75995 3.76089 3.76563 3.76642 3.76699 3.77315 3.77978 3.78104 3.79277 3.79490 3.79685 3.80008 3.81383 3.82388 3.82718 3.83486 3.88895 3.90973 3.92241 3.92856 3.92933 3.93604 3.96999 3.97973 3.99459 3.99750 4.01454 4.03578 4.05336 4.11085 4.12756 4.13614 4.14661 4.16576 4.17611 4.19456 4.19735 4.29735 4.37441 4.53098 4.54599 4.69078 4.76820 4.79267 4.87833 4.91200 4.91573 4.92966 4.94787 5.05797 5.09736 5.27452 5.37684 5.64055 5.88650 6.28603 6.29901 6.30133 6.32188 6.34189 6.35367 6.35914 6.37398 6.38464 6.38595 6.40845 6.42006 6.46166 6.49866 6.51932 6.59885 6.71666 6.72547 6.75957 6.80411 6.83389 9.79933 23.40439 23.46936 23.61050 23.77972 23.78424 23.83910 23.85480 23.86468 23.88121 23.93524 23.94113 23.97647 23.97665 23.98853 24.02275 24.10189 24.19564 25.85561 26.15601 26.60543 49.90205 50.01850 66.73981 66.76004 66.76151 66.76487 66.79421 66.81363 66.84375 215.79719 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 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.420305 -0.149514 -0.072159 -0.075235 -0.183148 -0.182163 -0.195310 -0.196082 0.077184 -0.252225 0.112303 -0.161694 -0.470557 -0.594515 -0.259459 -0.140917 -0.142360 -0.246534 0.195317 0.354398 0.582329 -0.225688 -0.429016 -0.590485 -0.617065 1.319771 -0.232902 0.171050 0.179348 0.151702 0.162867 0.151280 0.154988 0.138205 0.152544 0.195244 0.193048 0.190005 0.185395 0.164607 0.165136 -0.00000 -4.3716 2.8196 1.9751 5.5643 -166.3148 -165.9651 -159.6779 15.2678 2.4277 4.5825 -2.3289 -1.9792 4.3080 15.2678 2.4277 4.5825 -270.4708 -3.1400 -5.4383 40.8590 0.2092 36.9715 -6.8646 -8.8810 -6.9397 -13.0447 -16962.2077 -2633.9933 -1180.8952 321.9905 -217.5702 -118.5861 7.6746 -40.0728 -15.9818 -3516.7869 -3020.1013 -637.8574 29.2653 -4.0526 -44.3411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 VALENTIN 2023-05-13T00:00:00.000 0 Wavefunction Tefluthrin-cis/ CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.2504394 RMSD=7.560e-09 Dipole=1.3929711,-1.4059197,0.9356712 Quadrupole=1.3072221,-3.1201515,1.8129294,11.9044173,-0.7864308,-1.3141243 PG=C01 [X(C17H14Cl1F7O2)] 0 -5.4371417635 0.8381395134 0.8221443457 0 -4.0312220393 1.9743324205 -2.6696657328 0 -4.8740466154 3.1897475442 -1.0757404223 0 -6.0953235057 1.6831622404 -2.0521366985 0 3.6984203371 -2.1902062314 -0.7423474101 0 2.8134846999 2.0640977938 1.1161037987 0 5.0083940633 1.8494657368 2.6525425153 0 5.8935567265 -2.405317757 0.7957876108 0 0.8755302465 -0.5493118102 0.0403572219 0 -0.4761359008 -0.1481472912 -1.7160136182 0 -2.3584959799 -2.2228287989 -0.2897099776 0 -2.8288379401 -0.8573098223 0.1779172006 0 -1.3361764613 -1.2360658189 0.2626074957 0 -2.3795388641 -2.5796254293 -1.7642585648 0 -2.6937729729 -3.3939031828 0.6173265247 0 -3.3143076444 0.1614068253 -0.7606593536 0 -0.3179353943 -0.5873844083 -0.5988591043 0 -4.3965251044 0.9200559276 -0.5858609517 0 1.9629668478 0.0545915292 -0.7085555238 0 -4.8484335065 1.9428586348 -1.59710157 0 3.1944997729 -0.0542481857 0.1370846877 0 4.00877905 -1.182425435 0.0923733848 0 3.5638868361 0.9525594796 1.0242370131 0 4.6981495345 0.8401958669 1.8167793656 0 5.1415760788 -1.2915748722 0.8864522213 0 5.5197903489 -0.2830759266 1.7694555207 0 6.7423144281 -0.407156643 2.6366059363 0 -3.3189630618 -0.8503695316 1.1439349806 0 -0.9749816129 -1.4400773691 1.262576868 0 -3.3859144646 -2.9020413071 -2.0464221828 0 -2.0856852057 -1.7551629205 -2.4095650482 0 -1.6949911061 -3.4119103041 -1.9523264069 0 -1.9709751901 -4.2033256204 0.4771622897 0 -2.6858653544 -3.110520681 1.6726657073 0 -3.6881438773 -3.7827426631 0.3787146458 0 -2.7520187621 0.3187843622 -1.6718626958 0 1.7160388434 1.0949523827 -0.9185410906 0 2.0827602932 -0.4758743642 -1.6528807116 0 6.4871105831 -0.8781605047 3.5908091887 0 7.4974371024 -1.0250756889 2.1511735377 0 7.162879586 0.5749573701 2.8515825771 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H14ClF7O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4371,.8381,.8221;-4.0312,1.9743,-2.6697;-4.874,3.1897,-1.0757;-6.0953,1.6832,-2.0521;3.6984,-2.1902,-.7423;2.8135,2.0641,1.1161;5.0084,1.8495,2.6525;5.8936,-2.4053,.7958;.8755,-.5493,.0404;-.4761,-.1481,-1.716;-2.3585,-2.2228,-.2897;-2.8288,-.8573,.1779;-1.3362,-1.2361,.2626;-2.3795,-2.5796,-1.7643;-2.6938,-3.3939,.6173;-3.3143,.1614,-.7607;-.3179,-.5874,-.5989;-4.3965,.9201,-.5859;1.963,.0546,-.7086;-4.8484,1.9429,-1.5971;3.1945,-.0542,.1371;4.0088,-1.1824,.0924;3.5639,.9526,1.0242;4.6982,.8402,1.8168;5.1416,-1.2916,.8865;5.5198,-.2831,1.7695;6.7423,-.4072,2.6366;-3.319,-.8504,1.1439;-.975,-1.4401,1.2626;-3.3859,-2.902,-2.0464;-2.0857,-1.7552,-2.4096;-1.695,-3.4119,-1.9523;-1.971,-4.2033,.4772;-2.6859,-3.1105,1.6727;-3.6881,-3.7827,.3787;-2.752,.3188,-1.6719;1.716,1.095,-.9185;2.0828,-.4759,-1.6529;6.4871,-.8782,3.5908;7.4974,-1.0251,2.1512;7.1629,.575,2.8516; oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-cis/gaussian/gas/CONF7 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Tefluthrin-cis/ CONF72 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 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 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 686 A 686 1101 713 106 106 2670.3420293795 41 41 41 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 -0.0434244444 0.000000 3.931957 0.000000 3.073939 2.174439 0.000000 3.067370 2.174083 2.171328 0.000000 9.750744 8.989177 10.126314 10.613009 0.000000 8.346390 7.822411 8.072757 9.463072 4.726104 0.000000 10.652810 10.490765 10.647022 12.060440 5.436935 2.687813 0.000000 11.785815 11.388237 12.277974 12.983050 2.689007 5.437382 4.725911 0.000000 6.510456 6.147294 6.948660 7.612836 3.357658 3.426778 5.445935 5.403334 0.000000 5.659204 4.248883 5.558157 5.919624 4.748152 4.872014 7.290734 7.209504 2.252282 0.000000 4.481496 5.106698 6.020118 5.685666 6.073893 6.863194 8.916922 8.325142 3.656300 3.143553 0.000000 3.176921 4.191975 4.704594 4.700752 6.725221 6.422665 8.652896 8.880217 3.719695 3.102433 1.518071 0.000000 4.629614 5.115482 5.821986 6.043957 5.221828 5.370216 7.448884 7.343056 2.326515 2.416232 1.524432 1.542293 0.000000 5.264934 4.928118 6.323155 5.662269 6.175560 7.538445 9.680213 8.661890 4.239609 3.088261 1.517248 2.634443 2.646119 0.000000 5.047594 6.435141 7.138944 6.668821 6.645129 7.769713 9.537211 8.645888 4.600491 4.571359 1.518730 2.577912 2.573938 2.536482 0.000000 2.733068 2.728547 3.420952 3.423113 7.396538 6.685231 9.152423 9.684801 4.324522 3.010605 2.611503 1.467784 2.629260 3.065006 3.863177 0.000000 5.500695 4.963782 5.937364 6.375391 4.326747 4.447162 6.699227 6.620616 1.354403 1.210781 2.633275 2.642134 1.483148 3.094736 3.873017 3.092752 0.000000 1.752733 2.363723 2.370550 2.370277 8.673313 7.495983 9.990173 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1862,-.5696,1.908;4.7188,-1.2173,-1.942;5.3326,-2.6085,-.3877;6.5495,-.864,-.8239;-3.6832,1.912,-1.2939;-2.7255,-2.5055,.0862;-5.2117,-2.7334,1.0818;-6.1701,1.6842,-.2967;-.924,.4024,-.1185;.8153,.4142,-1.5494;2.0824,2.3692,.5611;2.5983,.9882,.9237;1.0889,1.2227,.711;2.3813,2.9683,-.8004;2.0709,3.3955,1.6805;3.3937,.1848,-.0123;.3668,.6455,-.4488;4.4942,-.5003,.2992;-1.7429,-.1554,-1.1798;5.2733,-1.2984,-.7151;-3.1329,-.2919,-.6387;-4.0459,.7565,-.7092;-3.5644,-1.4601,-.0171;-4.8491,-1.5763,.4962;-5.3291,.6371,-.1945;-5.768,-.5328,.4207;-7.1558,-.6572,.9868;2.8638,.8602,1.9661;.4971,1.2258,1.6176;3.3794,3.4156,-.7901;2.3348,2.2421,-1.6085;1.6603,3.7609,-1.0211;1.3051,4.1543,1.4936;1.8672,2.9397,2.6526;3.04,3.8996,1.7395;3.0659,.1363,-1.0426;-1.3346,-1.1219,-1.474;-1.7164,.5139,-2.0393;-7.1721,-.3332,2.0319;-7.8551,-.0313,.4327;-7.4935,-1.6928,.9536; 0.3245395 0.0616828 0.0572417 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= 686 RedAO= T EigKep= 1.17D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.09D-07 NBFU= 685 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= 675 675 675 675 675 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25043936252 -1966.25043936 1 1.960013431196e+03 -9.979306242605e+03 3.382743767112e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245691381 LenY= 4245182299 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 5.0520 245.42 0.0237 0.000 104 109 0.30876 105 107 0.61814 -1966.06478232 2 Singlet-A 5.3488 231.80 0.0816 0.000 106 107 0.70421 3 Singlet-A 5.5224 224.51 0.1688 0.000 103 108 -0.26422 103 111 -0.19663 104 107 0.12277 104 108 0.25930 104 111 0.14405 106 108 0.47050 106 111 0.19811 4 Singlet-A 5.6239 220.46 0.1982 0.000 103 108 0.28238 103 111 0.21419 104 108 -0.31955 104 111 -0.17629 106 108 0.43468 106 111 0.14902 5 Singlet-A 5.6666 218.80 0.0001 0.000 105 108 0.21814 105 110 0.66073 6 Singlet-A 5.7230 216.64 0.0169 0.000 104 107 0.26834 105 108 0.59511 105 109 -0.11687 105 110 -0.20807 7 Singlet-A 5.7754 214.68 0.1565 0.000 103 107 -0.10858 104 107 0.56195 105 108 -0.28758 105 109 -0.24073 8 Singlet-A 6.0009 206.61 0.0112 0.000 104 108 0.10866 104 110 0.53365 106 109 0.11013 106 110 0.36566 106 112 -0.12201 9 Singlet-A 6.0554 204.75 0.0548 0.000 103 111 0.10123 104 108 0.16707 106 108 0.13776 106 109 0.55790 106 111 -0.18570 106 112 0.18546 106 113 -0.12735 10 Singlet-A 6.0630 204.49 0.0207 0.000 104 110 0.28040 106 109 -0.11292 106 111 0.13293 106 112 0.47914 106 113 -0.33690 PT45723.700S 2023-05-13T06:06:36.000 -101.57350 -24.72625 -24.72559 -24.72382 -24.72343 -24.72257 -24.71624 -24.71619 -19.19124 -19.13234 -10.44244 -10.32576 -10.30116 -10.30114 -10.29754 -10.29741 -10.26372 -10.26162 -10.23672 -10.23308 -10.22768 -10.21980 -10.21814 -10.21615 -10.20196 -10.18580 -10.17793 -9.48793 -7.25271 -7.24261 -7.24237 -1.32597 -1.27283 -1.27209 -1.25874 -1.25817 -1.23945 -1.23420 -1.13166 -1.04495 -0.92121 -0.91869 -0.89891 -0.84307 -0.79995 -0.79133 -0.78481 -0.76139 -0.73946 -0.71947 -0.71313 -0.67643 -0.67268 -0.65428 -0.63699 -0.60767 -0.60376 -0.60339 -0.59119 -0.58699 -0.58606 -0.56753 -0.56275 -0.55898 -0.53653 -0.53268 -0.52817 -0.51207 -0.50462 -0.49812 -0.49350 -0.48975 -0.48410 -0.48382 -0.48159 -0.47696 -0.46889 -0.46042 -0.45775 -0.45272 -0.44602 -0.44523 -0.44124 -0.43605 -0.43433 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1.95279 1.96541 1.97074 1.99180 2.00214 2.01321 2.02077 2.03720 2.04860 2.06017 2.06620 2.07515 2.07981 2.08723 2.09300 2.11128 2.11956 2.13485 2.15416 2.16279 2.17219 2.18787 2.20065 2.20488 2.22456 2.22976 2.23914 2.25494 2.28608 2.30217 2.31877 2.32785 2.34765 2.35467 2.38023 2.38667 2.39766 2.40347 2.41255 2.42108 2.43781 2.45906 2.46979 2.48112 2.49020 2.50676 2.50941 2.52664 2.53261 2.53756 2.53849 2.54435 2.57418 2.59084 2.60397 2.61321 2.61797 2.63923 2.64616 2.65233 2.65719 2.67358 2.69478 2.70878 2.71839 2.72131 2.73870 2.74482 2.75563 2.77869 2.79860 2.82575 2.83038 2.83824 2.84567 2.86424 2.87884 2.88393 2.89003 2.89942 2.90700 2.92191 2.92919 2.93712 2.98225 2.99445 2.99668 3.01475 3.04761 3.05566 3.05846 3.06804 3.08194 3.09323 3.10306 3.11642 3.12902 3.16239 3.16316 3.18857 3.19605 3.20303 3.21784 3.24488 3.26502 3.34912 3.36444 3.39344 3.41506 3.42748 3.52391 3.55755 3.58265 3.59274 3.63471 3.66519 3.70567 3.70665 3.74182 3.74626 3.75170 3.75405 3.75995 3.76089 3.76563 3.76642 3.76699 3.77315 3.77978 3.78104 3.79277 3.79490 3.79685 3.80008 3.81383 3.82388 3.82718 3.83486 3.88895 3.90973 3.92241 3.92856 3.92933 3.93604 3.96999 3.97973 3.99459 3.99750 4.01454 4.03578 4.05336 4.11085 4.12756 4.13614 4.14661 4.16576 4.17611 4.19456 4.19735 4.29735 4.37441 4.53098 4.54599 4.69078 4.76820 4.79267 4.87833 4.91200 4.91573 4.92966 4.94787 5.05797 5.09736 5.27452 5.37684 5.64055 5.88650 6.28603 6.29901 6.30133 6.32188 6.34189 6.35367 6.35914 6.37398 6.38464 6.38595 6.40845 6.42006 6.46166 6.49866 6.51932 6.59885 6.71666 6.72547 6.75957 6.80411 6.83389 9.79933 23.40439 23.46936 23.61050 23.77972 23.78424 23.83910 23.85480 23.86468 23.88121 23.93524 23.94113 23.97647 23.97665 23.98853 24.02275 24.10189 24.19564 25.85561 26.15601 26.60543 49.90205 50.01850 66.73981 66.76004 66.76151 66.76487 66.79421 66.81363 66.84375 215.79719 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 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.420305 -0.149514 -0.072159 -0.075235 -0.183148 -0.182163 -0.195310 -0.196082 0.077184 -0.252225 0.112303 -0.161694 -0.470557 -0.594515 -0.259459 -0.140917 -0.142360 -0.246534 0.195317 0.354398 0.582329 -0.225688 -0.429016 -0.590485 -0.617065 1.319771 -0.232902 0.171050 0.179348 0.151702 0.162867 0.151280 0.154988 0.138205 0.152544 0.195244 0.193048 0.190005 0.185395 0.164607 0.165136 -0.00000 -4.3716 2.8196 1.9751 5.5643 -166.3148 -165.9651 -159.6779 15.2678 2.4277 4.5825 -2.3289 -1.9792 4.3080 15.2678 2.4277 4.5825 -270.4708 -3.1400 -5.4383 40.8590 0.2092 36.9715 -6.8646 -8.8810 -6.9397 -13.0447 -16962.2077 -2633.9933 -1180.8952 321.9905 -217.5702 -118.5861 7.6746 -40.0728 -15.9818 -3516.7869 -3020.1013 -637.8574 29.2653 -4.0526 -44.3411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 VALENTIN 2023-05-13T00:00:00.000 0 Electronic spectrum Tefluthrin-cis/ CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.2504394 RMSD=7.383e-09 PG=C01 [X(C17H14Cl1F7O2)] 0 -5.4371417635 0.8381395134 0.8221443457 0 -4.0312220393 1.9743324205 -2.6696657328 0 -4.8740466154 3.1897475442 -1.0757404223 0 -6.0953235057 1.6831622404 -2.0521366985 0 3.6984203371 -2.1902062314 -0.7423474101 0 2.8134846999 2.0640977938 1.1161037987 0 5.0083940633 1.8494657368 2.6525425153 0 5.8935567265 -2.405317757 0.7957876108 0 0.8755302465 -0.5493118102 0.0403572219 0 -0.4761359008 -0.1481472912 -1.7160136182 0 -2.3584959799 -2.2228287989 -0.2897099776 0 -2.8288379401 -0.8573098223 0.1779172006 0 -1.3361764613 -1.2360658189 0.2626074957 0 -2.3795388641 -2.5796254293 -1.7642585648 0 -2.6937729729 -3.3939031828 0.6173265247 0 -3.3143076444 0.1614068253 -0.7606593536 0 -0.3179353943 -0.5873844083 -0.5988591043 0 -4.3965251044 0.9200559276 -0.5858609517 0 1.9629668478 0.0545915292 -0.7085555238 0 -4.8484335065 1.9428586348 -1.59710157 0 3.1944997729 -0.0542481857 0.1370846877 0 4.00877905 -1.182425435 0.0923733848 0 3.5638868361 0.9525594796 1.0242370131 0 4.6981495345 0.8401958669 1.8167793656 0 5.1415760788 -1.2915748722 0.8864522213 0 5.5197903489 -0.2830759266 1.7694555207 0 6.7423144281 -0.407156643 2.6366059363 0 -3.3189630618 -0.8503695316 1.1439349806 0 -0.9749816129 -1.4400773691 1.262576868 0 -3.3859144646 -2.9020413071 -2.0464221828 0 -2.0856852057 -1.7551629205 -2.4095650482 0 -1.6949911061 -3.4119103041 -1.9523264069 0 -1.9709751901 -4.2033256204 0.4771622897 0 -2.6858653544 -3.110520681 1.6726657073 0 -3.6881438773 -3.7827426631 0.3787146458 0 -2.7520187621 0.3187843622 -1.6718626958 0 1.7160388434 1.0949523827 -0.9185410906 0 2.0827602932 -0.4758743642 -1.6528807116 0 6.4871105831 -0.8781605047 3.5908091887 0 7.4974371024 -1.0250756889 2.1511735377 0 7.162879586 0.5749573701 2.8515825771 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H14ClF7O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4371,.8381,.8221;-4.0312,1.9743,-2.6697;-4.874,3.1897,-1.0757;-6.0953,1.6832,-2.0521;3.6984,-2.1902,-.7423;2.8135,2.0641,1.1161;5.0084,1.8495,2.6525;5.8936,-2.4053,.7958;.8755,-.5493,.0404;-.4761,-.1481,-1.716;-2.3585,-2.2228,-.2897;-2.8288,-.8573,.1779;-1.3362,-1.2361,.2626;-2.3795,-2.5796,-1.7643;-2.6938,-3.3939,.6173;-3.3143,.1614,-.7607;-.3179,-.5874,-.5989;-4.3965,.9201,-.5859;1.963,.0546,-.7086;-4.8484,1.9429,-1.5971;3.1945,-.0542,.1371;4.0088,-1.1824,.0924;3.5639,.9526,1.0242;4.6982,.8402,1.8168;5.1416,-1.2916,.8865;5.5198,-.2831,1.7695;6.7423,-.4072,2.6366;-3.319,-.8504,1.1439;-.975,-1.4401,1.2626;-3.3859,-2.902,-2.0464;-2.0857,-1.7552,-2.4096;-1.695,-3.4119,-1.9523;-1.971,-4.2033,.4772;-2.6859,-3.1105,1.6727;-3.6881,-3.7827,.3787;-2.752,.3188,-1.6719;1.716,1.095,-.9185;2.0828,-.4759,-1.6529;6.4871,-.8782,3.5908;7.4974,-1.0251,2.1512;7.1629,.575,2.8516; oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-cis/gaussian/gas/CONF7 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tefluthrin-cis/ CONF72 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 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 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 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 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1349 A 1187 A 1187 1737 1349 106 106 2670.3420293795 41 41 41 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 -0.0434244444 0.000000 3.931957 0.000000 3.073939 2.174439 0.000000 3.067370 2.174083 2.171328 0.000000 9.750744 8.989177 10.126314 10.613009 0.000000 8.346390 7.822411 8.072757 9.463072 4.726104 0.000000 10.652810 10.490765 10.647022 12.060440 5.436935 2.687813 0.000000 11.785815 11.388237 12.277974 12.983050 2.689007 5.437382 4.725911 0.000000 6.510456 6.147294 6.948660 7.612836 3.357658 3.426778 5.445935 5.403334 0.000000 5.659204 4.248883 5.558157 5.919624 4.748152 4.872014 7.290734 7.209504 2.252282 0.000000 4.481496 5.106698 6.020118 5.685666 6.073893 6.863194 8.916922 8.325142 3.656300 3.143553 0.000000 3.176921 4.191975 4.704594 4.700752 6.725221 6.422665 8.652896 8.880217 3.719695 3.102433 1.518071 0.000000 4.629614 5.115482 5.821986 6.043957 5.221828 5.370216 7.448884 7.343056 2.326515 2.416232 1.524432 1.542293 0.000000 5.264934 4.928118 6.323155 5.662269 6.175560 7.538445 9.680213 8.661890 4.239609 3.088261 1.517248 2.634443 2.646119 0.000000 5.047594 6.435141 7.138944 6.668821 6.645129 7.769713 9.537211 8.645888 4.600491 4.571359 1.518730 2.577912 2.573938 2.536482 0.000000 2.733068 2.728547 3.420952 3.423113 7.396538 6.685231 9.152423 9.684801 4.324522 3.010605 2.611503 1.467784 2.629260 3.065006 3.863177 0.000000 5.500695 4.963782 5.937364 6.375391 4.326747 4.447162 6.699227 6.620616 1.354403 1.210781 2.633275 2.642134 1.483148 3.094736 3.873017 3.092752 0.000000 1.752733 2.363723 2.370550 2.370277 8.673313 7.495983 9.990173 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1862,-.5696,1.908;4.7188,-1.2173,-1.942;5.3326,-2.6085,-.3877;6.5495,-.864,-.8239;-3.6832,1.912,-1.2939;-2.7255,-2.5055,.0862;-5.2117,-2.7334,1.0818;-6.1701,1.6842,-.2967;-.924,.4024,-.1185;.8153,.4142,-1.5494;2.0824,2.3692,.5611;2.5983,.9882,.9237;1.0889,1.2227,.711;2.3813,2.9683,-.8004;2.0709,3.3955,1.6805;3.3937,.1848,-.0123;.3668,.6455,-.4488;4.4942,-.5003,.2992;-1.7429,-.1554,-1.1798;5.2733,-1.2984,-.7151;-3.1329,-.2919,-.6387;-4.0459,.7565,-.7092;-3.5644,-1.4601,-.0171;-4.8491,-1.5763,.4962;-5.3291,.6371,-.1945;-5.768,-.5328,.4207;-7.1558,-.6572,.9868;2.8638,.8602,1.9661;.4971,1.2258,1.6176;3.3794,3.4156,-.7901;2.3348,2.2421,-1.6085;1.6603,3.7609,-1.0211;1.3051,4.1543,1.4936;1.8672,2.9397,2.6526;3.04,3.8996,1.7395;3.0659,.1363,-1.0426;-1.3346,-1.1219,-1.474;-1.7164,.5139,-2.0393;-7.1721,-.3332,2.0319;-7.8551,-.0313,.4327;-7.4935,-1.6928,.9536; 0.3245395 0.0616828 0.0572417 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= 1187 RedAO= T EigKep= 1.05D-06 NBF= 1187 NBsUse= 1183 1.00D-06 EigRej= 7.55D-07 NBFU= 1183 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= 1252 1249 1249 1249 1252 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25418667753 -1966.30419765854 -0.050010981003 -1966.35392907005 -0.049731411508 -1966.35501697466 -0.001087904616 -1966.35515555007 -0.000138575410 -1966.35516175740 -0.000006207327 -1966.35516392688 -0.000002169487 -1966.35516400516 -0.000000078277 -1966.35516402372 -0.000000018560 -1966.35516402493 -0.000000001211 -1966.35516402503 -0.000000000093 -1966.35516402497 0.000000000055 -1966.35516402 12 1.959499668592e+03 -9.979628276348e+03 3.383474838795e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048841 LenY= 4241227691 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. 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0.80479 0.80809 0.81066 0.82025 0.82729 0.83271 0.83650 0.84205 0.84731 0.84978 0.85452 0.85972 0.86601 0.87353 0.87892 0.88314 0.88547 0.89492 0.90559 0.90995 0.92124 0.92480 0.92961 0.93618 0.94737 0.95466 0.96027 0.97167 0.97608 0.97820 0.97922 0.98610 0.99091 0.99517 1.00221 1.00768 1.01309 1.03300 1.03882 1.04098 1.04417 1.05526 1.06054 1.06317 1.07457 1.08287 1.08449 1.09036 1.09950 1.10241 1.10451 1.11440 1.11919 1.12198 1.12371 1.13073 1.13272 1.13915 1.14730 1.15302 1.15605 1.16187 1.16446 1.16752 1.17204 1.17633 1.17792 1.18082 1.18694 1.19514 1.19717 1.20163 1.20396 1.20923 1.21207 1.21604 1.22248 1.22441 1.23216 1.23358 1.23863 1.24611 1.25198 1.25677 1.25821 1.26157 1.26520 1.26918 1.27150 1.27690 1.28091 1.28214 1.28365 1.29090 1.29473 1.29905 1.30335 1.30688 1.31257 1.31437 1.31708 1.31823 1.32203 1.32607 1.32837 1.33252 1.33604 1.33891 1.34504 1.34850 1.35314 1.35615 1.36236 1.36358 1.36615 1.36864 1.37049 1.37486 1.37924 1.38079 1.38990 1.39163 1.39448 1.39840 1.40160 1.40384 1.40580 1.40836 1.41459 1.41774 1.42153 1.42551 1.42786 1.43067 1.43621 1.43932 1.44416 1.44653 1.44782 1.45030 1.45702 1.46087 1.47076 1.47180 1.47444 1.47787 1.48450 1.49201 1.49615 1.49743 1.50445 1.51237 1.51699 1.51895 1.52423 1.52882 1.53449 1.54262 1.54624 1.55222 1.55599 1.56264 1.56744 1.57189 1.57399 1.58262 1.58450 1.58676 1.59068 1.59508 1.60175 1.60801 1.61164 1.62315 1.63297 1.63618 1.64911 1.65011 1.65565 1.66136 1.66392 1.67479 1.67539 1.68498 1.69321 1.70261 1.70777 1.70972 1.71414 1.71692 1.72702 1.73042 1.73654 1.74193 1.74967 1.76071 1.77073 1.78174 1.78963 1.79642 1.80452 1.81205 1.81871 1.83942 1.84263 1.84588 1.85064 1.85704 1.86583 1.87416 1.87989 1.88636 1.89478 1.90347 1.92214 1.92994 1.93458 1.93967 1.94636 1.95226 1.96131 1.98922 1.99745 2.00268 2.01827 2.01967 2.02241 2.03730 2.04536 2.05075 2.05640 2.05901 2.06220 2.06808 2.07073 2.07731 2.09547 2.10232 2.10611 2.10910 2.11872 2.12781 2.13442 2.14106 2.14648 2.16505 2.17020 2.17925 2.18649 2.20173 2.21324 2.21787 2.22756 2.23627 2.24176 2.24632 2.25642 2.26271 2.26955 2.27627 2.29020 2.29819 2.30160 2.31169 2.31465 2.31585 2.33548 2.33771 2.35142 2.35558 2.37113 2.38326 2.38583 2.38959 2.40223 2.42273 2.42968 2.44673 2.45648 2.47350 2.51079 2.51570 2.52098 2.52496 2.54084 2.55463 2.56727 2.58544 2.60443 2.62077 2.62959 2.64563 2.65101 2.65832 2.67434 2.68111 2.68555 2.69570 2.72579 2.73814 2.74290 2.75598 2.75994 2.76862 2.77461 2.78276 2.80134 2.80523 2.81055 2.82159 2.83217 2.83757 2.83854 2.84494 2.85385 2.86839 2.87471 2.88709 2.89524 2.90436 2.91055 2.91477 2.91841 2.92014 2.93612 2.93750 2.94033 2.94533 2.95036 2.97074 2.97427 2.98091 2.98667 2.99764 3.00882 3.01211 3.01878 3.03024 3.03837 3.04438 3.05165 3.05643 3.05758 3.06653 3.07137 3.08096 3.09687 3.10057 3.11702 3.12195 3.12241 3.12933 3.13636 3.16057 3.16697 3.17576 3.17763 3.18971 3.20355 3.20554 3.20867 3.21435 3.21927 3.22336 3.23684 3.23861 3.24823 3.25370 3.26007 3.26347 3.26682 3.26961 3.27999 3.29174 3.30274 3.30455 3.30775 3.32501 3.33260 3.33444 3.33908 3.35102 3.36843 3.38005 3.39089 3.39566 3.40260 3.40778 3.41033 3.43166 3.43786 3.44550 3.45416 3.45989 3.48358 3.48606 3.49105 3.49469 3.50814 3.51795 3.52532 3.54403 3.55577 3.55939 3.57275 3.58640 3.59314 3.60478 3.60669 3.61272 3.62813 3.63502 3.63848 3.64197 3.65534 3.65961 3.66347 3.67207 3.68846 3.69660 3.70054 3.71753 3.73664 3.74367 3.75941 3.76286 3.77393 3.79565 3.80055 3.81902 3.82597 3.84264 3.85172 3.85471 3.87008 3.88028 3.91250 3.92184 3.93537 3.94647 3.95714 3.96125 3.97104 3.99539 4.01223 4.02020 4.03366 4.04969 4.11253 4.12467 4.14206 4.15070 4.16287 4.17067 4.18338 4.18755 4.19359 4.21005 4.22310 4.24522 4.25370 4.26238 4.28270 4.28593 4.31149 4.32104 4.32242 4.32721 4.32918 4.33260 4.33862 4.35454 4.36103 4.36472 4.37013 4.37615 4.38583 4.39703 4.40554 4.43248 4.43774 4.47163 4.47379 4.47490 4.48321 4.50223 4.51462 4.52186 4.53106 4.54559 4.55358 4.55719 4.55964 4.57467 4.60679 4.61150 4.63180 4.63661 4.63924 4.64259 4.65513 4.66073 4.66772 4.66836 4.67686 4.68452 4.69653 4.70227 4.70461 4.70899 4.71170 4.71584 4.72269 4.72754 4.73140 4.74154 4.74218 4.74646 4.74869 4.75085 4.75337 4.77025 4.77594 4.77823 4.78406 4.79120 4.80624 4.81205 4.81583 4.82956 4.85048 4.85266 4.87750 4.88258 4.90906 4.91416 4.92635 4.94730 4.96132 4.98364 5.00145 5.00817 5.02704 5.06178 5.11640 5.14990 5.15315 5.16049 5.16549 5.18772 5.19148 5.19602 5.20626 5.23439 5.24002 5.26789 5.27605 5.28264 5.30036 5.31249 5.33894 5.35584 5.36200 5.41214 5.43339 5.46025 5.48196 5.52592 5.53957 5.56837 5.59589 5.61862 5.63452 5.64261 5.69237 5.72130 5.73712 5.74505 5.76170 5.76997 5.78382 5.79607 5.80732 5.82992 5.84853 5.85622 5.88880 5.92467 5.93959 5.96891 6.00076 6.00669 6.12960 6.34976 6.37407 6.37719 6.38013 6.39397 6.42006 6.45563 6.49010 6.50895 6.51974 6.52123 6.52386 6.53726 6.57869 6.58673 6.59781 6.60280 6.60502 6.60521 6.60687 6.60762 6.60939 6.61295 6.61397 6.62114 6.62967 6.63187 6.64358 6.66688 6.68297 6.68869 6.69512 6.69698 6.69867 6.71750 6.72630 6.73395 6.73699 6.73902 6.74981 6.75156 6.77450 6.78071 6.80279 6.81458 6.81951 6.83784 6.84588 6.85652 6.86655 6.88128 6.88444 6.90686 6.92641 6.93380 6.94661 6.95121 6.98322 7.00430 7.01808 7.04884 7.07405 7.08788 7.12862 7.15351 7.17545 7.18012 7.18704 7.19449 7.23334 7.23829 7.24625 7.25119 7.25821 7.26214 7.27840 7.28933 7.29127 7.30349 7.30878 7.31887 7.32353 7.36332 7.38599 7.39044 7.40414 7.41912 7.43103 7.45406 7.45975 7.46881 7.47880 7.49819 7.50022 7.50207 7.51921 7.54085 7.55166 7.55485 7.56874 7.59402 7.62189 7.63996 7.64396 7.66192 7.66352 7.66873 7.68017 7.68300 7.69392 7.69750 7.70112 7.72195 7.72423 7.76413 7.79054 7.79342 7.80444 7.81288 7.82663 7.87548 7.90191 7.91857 7.93049 7.95069 7.98587 8.00401 8.01416 8.02142 8.06025 8.06557 8.09020 8.09540 8.10293 8.10941 8.11469 8.12776 8.13950 8.21222 8.23248 8.26980 8.31951 8.34231 8.36610 8.40095 8.41635 8.42137 8.56197 8.57945 8.64918 8.68940 8.71681 8.73685 8.82535 8.91256 8.95749 9.01553 9.08860 9.10114 9.13229 9.36944 10.08602 14.41569 14.44263 14.45340 14.47751 14.55674 14.68975 14.79778 14.97094 15.06643 15.23376 19.28517 19.28748 19.29999 19.30313 19.31376 19.32016 19.32746 19.34004 19.34209 19.34650 19.34959 19.35312 19.35561 19.36246 19.36448 19.36766 19.37120 19.38167 19.39575 19.40125 19.41000 19.43507 19.43969 19.45582 19.46122 19.47237 19.50003 19.51875 19.62760 19.66779 19.69935 19.79244 19.79501 19.85114 19.86033 24.07559 24.19857 24.30823 24.41827 24.42609 24.44247 24.44381 24.55490 24.65451 24.73339 24.94827 24.99362 25.13882 25.35519 25.37920 25.73358 25.74888 26.05736 26.77368 28.26608 50.23002 50.49752 66.96988 66.97216 66.99381 67.02373 67.03919 67.04686 67.04711 216.10284 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 Cl F F F F F F F O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.393413 -0.512603 -0.447826 -0.450996 -0.557892 -0.558241 -0.554893 -0.555354 -0.438019 -0.702258 0.244630 0.130986 -0.322693 -0.521712 -0.296926 -0.088161 0.494080 0.097425 0.203418 1.438239 0.651014 0.052405 0.022679 0.128914 0.127617 0.923030 -0.337114 0.150816 0.137309 0.142738 0.176627 0.144998 0.150547 0.149294 0.149182 0.194853 0.167812 0.168411 0.177933 0.156531 0.156615 -0.00000 -4.2658 2.6996 1.9280 5.4039 -165.0211 -164.4964 -159.1060 14.4989 2.2078 4.3085 -2.1466 -1.6219 3.7685 14.4989 2.2078 4.3085 -257.7900 -6.6083 -7.0048 38.4909 -0.7280 33.7675 -6.8765 -9.5249 -6.9241 -12.0546 -16857.5855 -2617.6812 -1178.0234 291.0514 -212.3686 -124.3185 4.1869 -44.5426 -16.7594 -3480.3458 -3009.8021 -635.3836 24.7464 -5.0104 -45.8768 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 VALENTIN 2023-05-13T00:00:00.000 0 Single Point Tefluthrin-cis/ CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.355164 RMSD=4.105e-09 Dipole=1.3608746,-1.3519497,0.9167055 Quadrupole=1.2408473,-2.7891192,1.5482719,11.290966,-0.614815,-1.1654117 PG=C01 [X(C17H14Cl1F7O2)] 0 -5.4371417635 0.8381395134 0.8221443457 0 -4.0312220393 1.9743324205 -2.6696657328 0 -4.8740466154 3.1897475442 -1.0757404223 0 -6.0953235057 1.6831622404 -2.0521366985 0 3.6984203371 -2.1902062314 -0.7423474101 0 2.8134846999 2.0640977938 1.1161037987 0 5.0083940633 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0 -2.0856852057 -1.7551629205 -2.4095650482 0 -1.6949911061 -3.4119103041 -1.9523264069 0 -1.9709751901 -4.2033256204 0.4771622897 0 -2.6858653544 -3.110520681 1.6726657073 0 -3.6881438773 -3.7827426631 0.3787146458 0 -2.7520187621 0.3187843622 -1.6718626958 0 1.7160388434 1.0949523827 -0.9185410906 0 2.0827602932 -0.4758743642 -1.6528807116 0 6.4871105831 -0.8781605047 3.5908091887 0 7.4974371024 -1.0250756889 2.1511735377 0 7.162879586 0.5749573701 2.8515825771