Gaussian 16 GINC-CIBELES2-317 VALENTIN Optimization Tefluthrin-trans/ CONF86 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:5.0869,.6007,-1.5947;5.4911,2.4973,.7413;6.7297,.7491,.8986;5.0861,1.027,2.263;-3.6909,-2.2354,-.0879;-3.1249,2.321,-1.0699;-5.2156,2.9155,.4637;-5.787,-1.6371,1.4621;-1.0675,-.5438,-.5777;.2638,-.9509,-2.3243;2.0421,-2.3009,-.1221;2.5924,-.9479,-.4799;1.1327,-1.0938,-.0963;2.3725,-2.9167,1.2176;1.9429,-3.3246,-1.2263;3.4956,-.2211,.4146;.102,-.8647,-1.1368;4.5734,.4602,.0433;-2.1586,-.3225,-1.4715;5.4742,1.188,.9954;-3.3482,.0225,-.6312;-4.056,-.9623,.0416;-3.7689,1.3301,-.4574;-4.8596,1.6378,.3373;-5.1422,-.6528,.8361;-5.5763,.655,1.0004;-6.7547,.9768,1.8677;2.7623,-.7972,-1.5395;.8515,-.7497,.8928;1.6472,-3.6945,1.4603;2.3606,-2.2006,2.0385;3.3608,-3.3784,1.1943;1.1372,-4.0323,-1.0233;2.8738,-3.8912,-1.2802;1.7651,-2.8829,-2.2029;3.2706,-.239,1.4737;-2.3489,-1.2185,-2.0652;-1.9236,.4816,-2.1687;-7.5379,.2291,1.7619;-6.4659,1.0025,2.9193;-7.1799,1.9451,1.6189; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5087987/Gau-915.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5087987/" chk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-trans/gaussian/gas/CONF86 #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-trans/ CONF86 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 1.7224 1.3338 1.3335 1.3354 1.3307 1.3311 1.3323 1.3328 1.3354 1.4277 1.2015 1.5038 1.5115 1.511 1.509 1.5164 1.4642 1.0837 1.4824 1.0843 1.0907 1.0895 1.0911 1.0914 1.0911 1.0865 1.3281 1.0828 1.4991 1.4967 1.0915 1.09 1.3869 1.3845 1.3809 1.3841 1.3853 1.3877 1.4982 1.088 1.0908 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 116.3872 119.8431 117.4088 116.2232 120.9774 112.7456 121.8004 114.5261 119.1435 114.306 115.5719 121.9881 115.1556 118.4807 116.7366 114.261 110.0302 113.4398 110.5803 107.0842 107.7809 107.7046 110.6307 109.4072 113.1184 107.5962 108.0627 107.8395 125.7638 117.4584 116.7777 123.2963 110.6181 126.0854 123.3454 112.6576 123.9971 106.9591 110.2733 110.4862 110.8588 111.1269 107.1715 107.2927 107.6289 111.2918 107.6294 111.0933 111.6958 120.9483 121.983 117.043 119.4763 119.0951 121.426 119.8874 118.6803 121.4306 118.5718 119.7774 121.6502 119.0245 119.2833 121.692 116.7507 122.1196 121.1263 111.2432 110.7858 111.5088 107.4946 107.9695 107.6636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1.0744 -178.7611 -179.8575 59.5131 -58.7802 2.6472 149.91 -140.4454 6.8174 -142.455 3.493 0.5222 146.4703 160.3213 40.3954 -80.726 90.9658 -28.9601 -150.0816 -54.9934 -174.9193 63.9593 -152.3027 89.3304 -30.906 -82.0601 159.573 39.3366 62.0867 -56.2803 -176.5167 135.621 -7.1975 -6.9501 -149.7685 138.5782 -41.3005 -150.4851 29.6361 -8.3684 171.7529 132.8042 -47.0256 -157.1206 23.0496 -13.4206 166.7495 0.1548 -179.8145 -179.9657 0.065 61.9055 -57.5843 -177.7716 -118.1223 122.3878 2.2006 -77.7719 100.3302 42.4836 -139.4142 161.5579 -20.3399 -1.6217 178.9814 -179.8144 0.7887 1.397 -179.0909 179.5696 -0.9183 0.6647 -179.4666 -179.9362 -0.0675 -0.4189 179.851 -179.9367 0.3332 -179.3241 0.0063 0.4028 179.7333 179.3354 -0.0021 -0.533 -179.8706 141.8469 -98.6451 21.2512 -38.8515 80.6564 -159.4472 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2665.9489917835 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= 1.23D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.02D-07 NBFU= 685 Berny optimization. local minimum Step number 23 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00010 0.00128 0.00206 0.00262 0.00598 0.00731 0.00835 0.01027 0.01605 0.01707 0.01769 0.01945 0.02059 0.02101 0.02269 0.02281 0.02290 0.02295 0.02297 0.02299 0.02313 0.02459 0.02525 0.02910 0.03016 0.04342 0.04727 0.05188 0.05519 0.05604 0.05855 0.05945 0.06713 0.06803 0.07289 0.07342 0.10009 0.10408 0.10818 0.11231 0.12461 0.13751 0.13811 0.15491 0.15996 0.15998 0.16000 0.16003 0.16007 0.16011 0.16039 0.16090 0.16229 0.16597 0.18506 0.18639 0.21884 0.22316 0.22797 0.23850 0.24254 0.24461 0.24739 0.24959 0.24998 0.24999 0.25000 0.25000 0.25001 0.25021 0.25066 0.25242 0.25383 0.25647 0.26781 0.29304 0.29717 0.31281 0.31311 0.31917 0.32174 0.32592 0.33718 0.34471 0.34647 0.34677 0.34688 0.34699 0.34725 0.34742 0.34859 0.34988 0.35128 0.35369 0.35456 0.35504 0.35578 0.35713 0.36365 0.37735 0.40210 0.43965 0.44130 0.47409 0.48022 0.48386 0.49760 0.56014 0.57593 0.57957 0.58894 0.59123 0.59277 0.59919 0.62145 0.63895 1.06580 -1.58124438e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 3.30336 2.55183 2.55307 2.55519 2.54152 2.54043 2.54484 2.54537 2.55961 2.74329 2.28413 2.86939 2.88103 2.86977 2.86766 2.89632 2.76992 2.04720 2.80488 2.04664 2.06659 2.06217 2.06745 2.06842 2.06719 2.05779 2.52099 2.04765 2.84926 2.83075 2.05939 2.05925 2.63057 2.63018 2.62238 2.62341 2.63144 2.63191 2.84208 2.05942 2.06790 2.05942 2.01319 2.09414 2.04223 2.02812 2.09936 1.97736 2.13961 1.99328 2.08025 1.97640 2.02195 2.12586 2.01903 2.05760 2.04744 1.99083 1.91558 1.97409 1.92451 1.87700 1.88414 1.88578 1.92418 1.90997 1.96012 1.88303 1.88981 1.89489 2.20386 2.05664 2.02269 2.15050 1.92703 2.20564 2.16213 1.97869 2.14236 1.86953 1.90368 1.90404 1.94269 1.94385 1.89928 1.86675 1.87005 1.95391 1.86929 1.95293 1.94588 2.11954 2.12436 2.03902 2.08546 2.07657 2.12114 2.08710 2.07579 2.12028 2.07361 2.08248 2.12709 2.07399 2.08270 2.12650 2.03229 2.12533 2.12551 1.93181 1.92697 1.93161 1.88182 1.90863 1.88160 0.00184 -3.13299 3.10538 1.00082 -1.07166 0.04143 2.63734 -2.46776 0.12816 -2.49413 0.05689 0.00028 2.55130 2.77925 0.68317 -1.43051 1.56597 -0.53011 -2.64379 -0.97293 -3.06901 1.10050 -2.68858 1.52618 -0.57950 -1.46751 2.74726 0.64157 1.04427 -1.02415 -3.12984 2.35095 -0.13487 -0.11999 -2.60580 2.48827 -0.65137 -2.55358 0.58996 -0.09944 3.04411 2.30037 -0.83420 -2.76566 0.38295 -0.25933 2.88928 0.00203 -3.13810 -3.14148 0.00157 1.04752 -1.04787 -3.14095 -2.09540 2.09240 -0.00068 -1.52099 1.59538 0.55859 -2.60823 2.68152 -0.48529 -0.01951 3.12707 -3.13706 0.00952 0.01926 -3.12754 3.13673 -0.01006 0.00065 -3.13948 3.13728 -0.00285 -0.00021 3.14040 -3.13664 0.00398 -3.13960 -0.00960 0.00298 3.13297 3.13953 0.00954 -0.00353 -3.13352 2.63750 -1.56338 0.51853 -0.51631 1.56600 -2.63528 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 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0.00000 -0.00001 -0.00002 -0.00005 -0.00002 0.00046 0.00046 0.00048 -0.00002 -0.00004 0.00002 -0.00000 -0.00003 -0.00006 -0.00001 -0.00004 0.00018 0.00018 0.00018 0.00018 0.00019 0.00018 0.00015 0.00016 0.00015 0.00004 0.00004 0.00005 0.00005 0.00005 0.00007 0.00008 0.00008 0.00010 0.00009 0.00006 0.00005 0.00002 -0.00038 -0.00038 -0.00040 -0.00040 -0.00035 -0.00035 -0.00013 -0.00010 -0.00014 -0.00012 -0.00011 -0.00009 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00041 -0.00046 -0.00044 -0.00049 -0.00039 -0.00044 -0.00004 -0.00005 0.00000 -0.00000 0.00006 0.00006 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00026 0.00028 0.00026 0.00026 0.00028 0.00026 3.30337 2.55182 2.55303 2.55520 2.54150 2.54041 2.54483 2.54536 2.55962 2.74336 2.28411 2.86940 2.88102 2.86978 2.86765 2.89631 2.76992 2.04720 2.80491 2.04664 2.06659 2.06217 2.06745 2.06842 2.06720 2.05779 2.52099 2.04766 2.84929 2.83073 2.05938 2.05925 2.63059 2.63019 2.62240 2.62342 2.63145 2.63192 2.84207 2.05942 2.06791 2.05943 2.01316 2.09412 2.04226 2.02814 2.09938 1.97734 2.13958 1.99328 2.08025 1.97641 2.02196 2.12581 2.01906 2.05759 2.04747 1.99084 1.91559 1.97410 1.92452 1.87698 1.88413 1.88578 1.92419 1.90997 1.96013 1.88303 1.88981 1.89487 2.20387 2.05663 2.02269 2.15051 1.92702 2.20564 2.16211 1.97870 2.14237 1.86951 1.90365 1.90401 1.94272 1.94388 1.89929 1.86675 1.87006 1.95389 1.86930 1.95293 1.94587 2.11956 2.12434 2.03903 2.08548 2.07657 2.12113 2.08710 2.07579 2.12028 2.07362 2.08248 2.12709 2.07398 2.08271 2.12649 2.03230 2.12531 2.12551 1.93183 1.92699 1.93161 1.88182 1.90862 1.88158 0.00179 -3.13301 3.10584 1.00128 -1.07118 0.04141 2.63730 -2.46773 0.12815 -2.49416 0.05683 0.00027 2.55126 2.77943 0.68335 -1.43033 1.56615 -0.52992 -2.64360 -0.97277 -3.06885 1.10066 -2.68854 1.52622 -0.57945 -1.46746 2.74731 0.64164 1.04435 -1.02407 -3.12974 2.35103 -0.13480 -0.11994 -2.60578 2.48789 -0.65176 -2.55398 0.58957 -0.09979 3.04375 2.30024 -0.83430 -2.76580 0.38284 -0.25945 2.88920 0.00202 -3.13810 -3.14148 0.00157 1.04752 -1.04786 -3.14095 -2.09540 2.09240 -0.00069 -1.52140 1.59492 0.55814 -2.60872 2.68114 -0.48573 -0.01955 3.12701 -3.13705 0.00951 0.01931 -3.12748 3.13674 -0.01005 0.00064 -3.13949 3.13728 -0.00285 -0.00022 3.14039 -3.13664 0.00397 -3.13960 -0.00961 0.00298 3.13298 3.13953 0.00954 -0.00353 -3.13352 2.63776 -1.56310 0.51879 -0.51605 1.56627 -2.63502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001711 0.000409 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.906235e-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 1.7481 1.3504 1.351 1.3521 1.3449 1.3443 1.3467 1.347 1.3545 1.4517 1.2087 1.5184 1.5246 1.5186 1.5175 1.5327 1.4658 1.0833 1.4843 1.083 1.0936 1.0913 1.094 1.0946 1.0939 1.0889 1.334 1.0836 1.5078 1.498 1.0898 1.0897 1.392 1.3918 1.3877 1.3882 1.3925 1.3927 1.504 1.0898 1.0943 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 41 115.3475 119.9855 117.0113 116.2026 120.2844 113.2941 122.5908 114.2064 119.1894 113.2394 115.8492 121.803 115.682 117.8919 117.3098 114.0662 109.7548 113.1069 110.2665 107.5439 107.9531 108.0475 110.2475 109.433 112.3066 107.8898 108.2782 108.5693 126.2717 117.8368 115.8915 123.2144 110.4107 126.3736 123.8808 113.3707 122.7484 107.116 109.0729 109.0932 111.3079 111.3743 108.8207 106.9569 107.1461 111.9505 107.1025 111.8948 111.4906 121.4409 121.7171 116.8272 119.4883 118.9788 121.5323 119.5823 118.9338 121.4833 118.8093 119.3172 121.8735 118.8306 119.33 121.8393 116.4417 121.7723 121.7825 110.6847 110.4075 110.6729 107.8202 109.3566 107.8078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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3.834881 2.241605 3.171382 5.035174 4.597993 4.783064 0.000000 7.593410 9.090420 9.739242 8.850528 2.527836 3.826917 5.700546 4.924876 2.080609 2.594530 4.919764 5.181638 3.996560 6.018161 4.820889 6.415872 2.626686 7.384287 1.089782 8.698847 2.148939 2.694648 3.375951 4.539609 4.059320 4.854587 6.334253 5.099805 4.390674 5.897723 6.363510 6.929084 4.610425 5.880157 4.336153 6.753320 0.000000 6.962350 8.171143 9.166898 8.250487 3.842333 2.505358 4.915011 5.714555 2.080810 2.647515 5.284161 5.042577 4.019324 6.467053 5.530766 6.039455 2.656051 6.817420 1.089710 8.025836 2.149705 3.386873 2.684470 4.054504 4.549297 4.857831 6.337743 4.895748 4.296576 6.601870 6.600514 7.386391 5.630218 6.566618 4.972600 6.420588 1.772376 0.000000 13.145046 13.417082 14.463931 12.805560 4.915176 5.706122 3.835929 2.512075 6.964339 8.914045 10.139463 10.541715 9.041035 10.481263 10.542253 11.271223 8.295845 12.359584 6.323044 13.213151 4.849522 4.053811 4.545082 3.380848 2.686823 2.146498 1.089796 10.926226 8.595127 10.013232 10.325297 11.558867 10.028244 11.600107 10.502434 11.036813 6.641019 6.882423 0.000000 12.520696 12.426387 13.537157 11.738215 5.318476 5.315946 3.239344 3.242115 6.647096 8.790997 9.675653 9.983692 8.515935 9.878708 10.318485 10.510099 7.995438 11.571998 6.310279 12.265188 4.842319 4.298824 4.298388 3.048471 3.049836 2.146422 1.094288 10.489915 7.892279 9.488234 9.550987 10.961939 9.900304 11.359095 10.381498 10.150250 6.860803 6.854072 1.764946 0.000000 12.811613 12.842380 14.118212 12.436626 5.706104 4.914308 2.512032 3.836061 6.978894 8.936831 10.347604 10.498550 9.075606 10.779423 10.905533 11.091092 8.319820 12.057743 6.323742 12.812796 4.849136 4.543949 4.054289 2.686771 3.380664 2.146352 1.089797 10.851208 8.577707 10.478066 10.511349 11.873284 10.556231 11.984531 10.795117 10.871582 6.870132 6.645605 1.778371 1.764809 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:-5.1354,-.2876,-1.6627;-5.5453,-2.7065,.1914;-6.7876,-1.0404,.8188;-5.0842,-1.6406,2.0297;3.9003,2.2388,-.0125;2.8717,-2.1701,-1.3694;5.0763,-3.0682,-.1219;6.1049,1.3397,1.2369;1.0256,.5634,-.4212;-.359,1.4292,-1.9777;-2.0475,2.1954,.5759;-2.6519,.9958,-.132;-1.1669,.995,.2473;-2.3357,2.4326,2.0479;-1.9231,3.478,-.2255;-3.5608,.06,.5363;-.1696,1.0339,-.8513;-4.6256,-.531,-.0084;2.0867,.5642,-1.4119;-5.5119,-1.4808,.7569;3.324,.062,-.733;4.1772,.9232,-.0487;3.6602,-1.2886,-.7303;4.7994,-1.7508,-.0855;5.3148,.4575,.5952;5.6597,-.8918,.5935;6.8874,-1.3965,1.3005;-2.8223,1.1446,-1.1915;-.8701,.3855,1.0919;-1.5663,3.0817,2.4753;-2.3531,1.5127,2.6346;-3.3024,2.9304,2.1694;-1.1088,4.0938,.1691;-2.8503,4.052,-.14;-1.7282,3.2892,-1.2801;-3.3632,-.1839,1.5734;2.2241,1.5786,-1.7857;1.7997,-.0806,-2.2422;7.6618,-.63,1.3218;6.65,-1.6616,2.3353;7.2754,-2.2883,.8086; 0.3025521 0.0600786 0.0556452 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= 680 680 680 680 680 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= 1.27D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.37D-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= 680 680 680 680 680 MxSgAt= 41 MxSgA2= 41. 1 1.45832479e+00 6.83955869e-01 7.87655598e-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 0.003947880 0.001196556 -0.013889732 0.000726401 0.016004408 -0.001430683 0.015753743 -0.004604159 0.000939516 -0.004326338 -0.001587946 0.013669407 0.003510570 -0.011660591 -0.001134508 0.006069781 0.008827389 -0.005383513 -0.003778562 0.011493760 0.001118009 -0.005990020 -0.008859023 0.005269314 -0.004290951 0.001477226 0.012424558 0.002176067 -0.001496126 -0.013985068 0.000575055 -0.007034796 0.001129375 0.007793833 0.005062941 -0.003377209 -0.007553859 0.003690486 0.003799252 0.000432836 -0.001099221 0.004376468 0.000007037 -0.002507662 -0.003866107 -0.003913764 -0.001198983 0.003466386 0.009703486 -0.001752948 0.004924496 -0.002316292 -0.001192013 0.002953016 -0.009314509 0.002196302 -0.009112511 -0.007796027 -0.006181648 -0.006049188 0.002848440 -0.000962893 -0.002238236 -0.001767313 0.005197067 -0.000218210 -0.002602615 -0.003982835 0.001931379 0.001706394 -0.005554444 -0.000328514 0.002783089 0.004628460 -0.002310059 -0.003488822 0.000696473 0.002249222 -0.003500545 0.001348138 0.001475866 -0.001236083 -0.000171854 0.000200673 -0.000847704 0.000141571 -0.001039524 -0.001440722 -0.001553738 -0.000015173 -0.000022834 0.001225849 0.000668604 0.001872130 -0.000887944 -0.000479170 -0.001721184 -0.001217151 0.000706207 0.001891005 -0.001068468 0.000366358 -0.001148849 0.001970451 -0.000994931 0.001059963 0.000640932 0.000860173 0.001356598 -0.001652278 0.001458854 0.001397616 0.000931709 0.001137276 -0.000257282 -0.002655965 -0.000243369 0.000888861 -0.000328574 0.002137555 0.000813487 0.002481538 -0.001166262 0.016004408 0.004852777 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1966.25081727966 -1966.25082049302 -0.000003213352 -1966.25082048381 0.000000009206 -1966.25082053237 -0.000000048562 -1966.25082053285 -0.000000000477 -1966.25082053307 -0.000000000219 -1966.25082053311 -0.000000000045 -1966.25082053309 0.000000000027 -1966.25082053321 -0.000000000119 -1966.25082053 9 1.960018097196e+03 -9.933227882452e+03 3.359606257318e+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) PT188285.300S 2023-05-13T02:29:18.000 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 0.408394 -0.063127 -0.068883 -0.153349 -0.179614 -0.187294 -0.196867 -0.193278 0.085699 -0.249448 0.187597 0.172703 -0.266361 -0.498551 -0.523055 -0.330981 -0.309484 -0.440926 0.164005 0.472892 0.671062 -0.096508 -0.670564 -0.555661 -0.471866 1.216115 -0.213117 0.188332 0.163928 0.156838 0.127112 0.153904 0.146995 0.148627 0.171455 0.145541 0.191091 0.185969 0.163515 0.183476 0.163680 -0.00000 -101.57566 -24.72847 -24.72587 -24.72527 -24.72353 -24.72313 -24.72121 -24.72115 -19.19001 -19.12969 -10.44758 -10.32249 -10.30079 -10.30078 -10.29721 -10.29707 -10.26605 -10.26298 -10.23639 -10.23267 -10.22795 -10.22400 -10.21698 -10.21658 -10.20170 -10.18720 -10.17672 -9.49007 -7.25494 -7.24472 -7.24444 -1.33117 -1.27249 -1.27175 -1.25841 -1.25784 -1.24468 -1.23949 -1.12953 -1.04301 -0.92156 -0.92017 -0.90166 -0.84255 -0.80377 -0.79099 -0.78382 -0.76294 -0.74254 -0.71867 -0.71381 -0.67632 -0.67233 -0.65513 -0.63674 -0.61243 -0.60840 -0.60339 -0.59130 -0.58658 -0.58512 -0.57428 -0.56606 -0.55863 -0.53610 -0.53101 -0.52844 -0.51174 -0.50458 -0.49727 -0.49461 -0.48964 -0.48713 -0.48395 -0.48376 -0.48075 -0.47040 -0.46015 -0.45757 -0.45422 -0.45069 -0.44497 -0.44452 -0.44109 -0.43408 -0.42654 -0.42591 -0.42444 -0.41970 -0.41600 -0.40787 -0.40602 -0.40177 -0.39561 -0.39045 -0.38774 -0.37394 -0.37111 -0.34179 -0.33735 -0.33107 -0.31469 -0.30421 -0.28485 -0.27312 -0.27125 -0.05871 -0.05141 -0.03266 -0.02958 -0.01655 -0.01100 0.00066 0.00639 0.01050 0.01492 0.02042 0.02370 0.02948 0.03267 0.03722 0.03924 0.04168 0.04580 0.04831 0.05280 0.05387 0.06099 0.06278 0.06553 0.06841 0.07074 0.07304 0.07551 0.07937 0.08338 0.08451 0.08782 0.09424 0.09789 0.09976 0.10437 0.10642 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1.47318 1.47661 1.48050 1.48181 1.49104 1.49438 1.50363 1.50797 1.51345 1.52113 1.52627 1.53295 1.54145 1.54598 1.55141 1.55547 1.55989 1.56864 1.57858 1.58072 1.59604 1.60770 1.61093 1.61768 1.62363 1.63122 1.63486 1.64166 1.65636 1.65952 1.66969 1.67100 1.67603 1.68531 1.68886 1.70042 1.70655 1.71008 1.72163 1.72491 1.73516 1.74673 1.76199 1.77196 1.77921 1.78248 1.79819 1.80901 1.81642 1.82255 1.82849 1.84128 1.84236 1.86096 1.86223 1.87806 1.88506 1.89713 1.90671 1.92894 1.93518 1.93666 1.94870 1.95958 1.96703 1.98052 2.00001 2.00586 2.01248 2.01863 2.02564 2.04837 2.05706 2.06958 2.07839 2.08016 2.08478 2.09894 2.11123 2.12071 2.13688 2.15477 2.15984 2.17446 2.18266 2.20182 2.20446 2.22813 2.22998 2.24021 2.25509 2.27952 2.29836 2.30627 2.31915 2.32891 2.34656 2.37197 2.37970 2.39223 2.40068 2.41715 2.42104 2.43485 2.45934 2.46984 2.47017 2.49195 2.50751 2.51446 2.53097 2.53388 2.54000 2.54027 2.54885 2.57466 2.58808 2.60238 2.60646 2.61371 2.64055 2.64305 2.64798 2.65887 2.67357 2.69533 2.70519 2.71144 2.72098 2.73878 2.74084 2.74867 2.77835 2.78737 2.80512 2.82779 2.84308 2.85031 2.86287 2.86595 2.88478 2.88846 2.89301 2.90761 2.92008 2.93120 2.96772 2.97502 2.98898 3.00391 3.02405 3.05007 3.06528 3.06734 3.06926 3.08613 3.09499 3.09883 3.11693 3.12777 3.16238 3.17312 3.18974 3.20004 3.20539 3.22276 3.24468 3.24976 3.33710 3.36778 3.39353 3.42609 3.43464 3.51339 3.55867 3.58390 3.62755 3.63241 3.66700 3.70117 3.70607 3.73630 3.74139 3.75113 3.75226 3.75429 3.75994 3.76085 3.76548 3.76694 3.76735 3.77555 3.78132 3.78585 3.79260 3.79716 3.80254 3.81420 3.82006 3.82755 3.82988 3.88351 3.89770 3.90499 3.91967 3.92957 3.93625 3.97025 3.97726 3.97997 3.99490 3.99790 4.03436 4.05840 4.10571 4.12751 4.14640 4.15886 4.17639 4.18024 4.19173 4.23582 4.29309 4.37440 4.52110 4.53806 4.68366 4.76901 4.79300 4.87870 4.90721 4.91616 4.91984 4.94808 5.05294 5.09297 5.26574 5.37903 5.64483 5.87893 6.28577 6.29302 6.29866 6.32213 6.33354 6.35464 6.35862 6.36514 6.37955 6.38682 6.40232 6.42038 6.45431 6.49845 6.52186 6.59890 6.71734 6.72275 6.74699 6.80467 6.83325 9.79957 23.40495 23.46254 23.60295 23.77803 23.78464 23.84595 23.85557 23.86514 23.88128 23.93795 23.94837 23.97333 23.97709 23.99302 24.02349 24.10172 24.18360 25.86165 26.16053 26.60676 49.90695 50.01612 66.73524 66.75123 66.76087 66.76486 66.79450 66.80778 66.84372 215.79750 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 0.419703 -0.071153 -0.072377 -0.154289 -0.184192 -0.184622 -0.196893 -0.197973 0.066536 -0.242735 0.187716 0.150886 -0.219662 -0.496607 -0.519719 -0.339814 -0.322398 -0.392149 0.186405 0.417411 0.672576 -0.268179 -0.520954 -0.504469 -0.543444 1.216853 -0.195235 0.190985 0.167074 0.158603 0.128797 0.156024 0.147296 0.150480 0.170004 0.147844 0.187508 0.189020 0.164549 0.185452 0.165141 -0.00000 1.52331825e+00 6.80436941e-01 8.24452648e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8719 1.7295 2.0955 4.7301 -166.5131 -168.2135 -160.6300 -15.7762 -0.0090 0.2653 -1.3942 -3.0946 4.4889 -15.7762 -0.0090 0.2653 255.2943 -5.9444 12.6378 -30.0626 -9.4087 5.9935 7.4425 -17.9853 11.4017 -30.3654 -17537.6807 -2788.2844 -1300.2862 -450.8557 205.0002 148.1689 -5.7434 -16.6236 11.7111 -3557.5922 -3067.4847 -681.5030 -94.0047 -7.5626 26.8073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1966.2508205 1.973E-9 4.751E-6 -1.0857032,-2.0349388,3.1206421,-11.4325972,-2.6364924,-1.0873063 C01 [X(C17H14Cl1F7O2)] -1.4937993 -0.867176 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Gaussian 16 GINC-CIBELES2-317 VALENTIN Optimization Tefluthrin-trans/ CONF86 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:5.0656,.6468,-1.7466;5.5487,2.5564,.6149;6.809,.7967,.7816;5.1524,1.0799,2.1613;-3.9098,-2.2582,-.4223;-2.921,2.3536,-.7244;-5.0764,2.9142,.7798;-6.0652,-1.6971,1.0841;-1.0479,-.5152,-.5229;.2768,-.9759,-2.2898;2.0556,-2.3182,-.0552;2.6365,-.9805,-.4779;1.1664,-1.0797,-.056;2.3968,-2.8977,1.3063;1.899,-3.3734,-1.1345;3.5715,-.2253,.3612;.1296,-.8619,-1.0956;4.6171,.4854,-.0648;-2.1446,-.2866,-1.4462;5.5329,1.2309,.8726;-3.355,.0313,-.623;-4.1847,-.9737,-.1337;-3.6877,1.3401,-.2861;-4.8015,1.6279,.4909;-5.2969,-.6823,.6433;-5.6384,.6263,.976;-6.8384,.9399,1.8267;2.7679,-.8713,-1.5476;.9021,-.6911,.9197;1.642,-3.6349,1.594;2.4378,-2.1441,2.0945;3.3661,-3.4038,1.2706;1.0982,-4.0708,-.869;2.8274,-3.9453,-1.2218;1.6661,-2.9398,-2.1058;3.4124,-.237,1.4329;-2.2979,-1.1834,-2.0461;-1.8866,.5395,-2.1085;-7.6132,.1855,1.6925;-6.5627,.9521,2.8856;-7.2419,1.9207,1.5761; Optimization Tefluthrin-trans/ CONF86 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-trans/gaussian/gas/CONF86/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 1.7481 1.3504 1.351 1.3521 1.3449 1.3443 1.3467 1.347 1.3545 1.4517 1.2087 1.5184 1.5246 1.5186 1.5175 1.5327 1.4658 1.0833 1.4843 1.083 1.0936 1.0913 1.094 1.0946 1.0939 1.0889 1.334 1.0836 1.5078 1.498 1.0898 1.0897 1.392 1.3918 1.3877 1.3882 1.3925 1.3927 1.504 1.0898 1.0943 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 41 115.3475 119.9855 117.0113 116.2026 120.2844 113.2941 122.5908 114.2064 119.1894 113.2394 115.8492 121.803 115.682 117.8919 117.3098 114.0662 109.7548 113.1069 110.2665 107.5439 107.9531 108.0475 110.2475 109.433 112.3066 107.8898 108.2782 108.5693 126.2717 117.8368 115.8915 123.2144 110.4107 126.3736 123.8808 113.3707 122.7484 107.116 109.0729 109.0932 111.3079 111.3743 108.8207 106.9569 107.1461 111.9505 107.1025 111.8948 111.4906 121.4409 121.7171 116.8272 119.4883 118.9788 121.5323 119.5823 118.9338 121.4833 118.8093 119.3172 121.8735 118.8306 119.33 121.8393 116.4417 121.7723 121.7825 110.6847 110.4075 110.6729 107.8202 109.3566 107.8078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.1055 -179.5072 177.9251 57.3427 -61.4015 2.3738 151.1086 -141.392 7.3428 -142.903 3.2597 0.0162 146.1788 159.2392 39.1427 -81.9621 89.7234 -30.3731 -151.4779 -55.7446 -175.841 63.0541 -154.0444 87.4439 -33.2031 -84.0822 157.4062 36.7592 59.8322 -58.6794 -179.3264 134.6993 -7.7273 -6.8747 -149.3013 142.5673 -37.3209 -146.3093 33.8025 -5.6974 174.4144 131.8015 -47.7961 -158.4607 21.9417 -14.8587 165.5436 0.1162 -179.8 -179.9937 0.0902 60.0184 -60.0387 -179.9632 -120.0575 119.8854 -0.039 -87.1463 91.4085 32.0048 -149.4404 153.64 -27.8052 -1.1179 179.1677 -179.7403 0.5453 1.1033 -179.1949 179.7215 -0.5766 0.0371 -179.879 179.753 -0.1632 -0.0123 179.9317 -179.716 0.2279 -179.8856 -0.5502 0.1707 179.5061 179.8818 0.5465 -0.2024 -179.5377 151.1177 -89.5749 29.7095 -29.5824 89.725 -150.9906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00009 0.00101 0.00125 0.00187 0.00248 0.00271 0.00277 0.00307 0.01239 0.01447 0.01740 0.01899 0.01910 0.01959 0.01995 0.02029 0.02182 0.02242 0.02403 0.02551 0.02710 0.02807 0.02886 0.03018 0.03158 0.03216 0.03462 0.04434 0.04545 0.04611 0.04746 0.05102 0.05637 0.05696 0.05784 0.06362 0.06508 0.07473 0.09737 0.09844 0.12003 0.12137 0.12336 0.12367 0.12626 0.12701 0.13014 0.13763 0.13973 0.14211 0.14857 0.15030 0.15571 0.15635 0.15878 0.16140 0.17304 0.17898 0.18088 0.18119 0.18323 0.18640 0.18984 0.19365 0.19617 0.21191 0.21596 0.22362 0.22624 0.22861 0.23118 0.23291 0.23483 0.23511 0.25301 0.25879 0.26278 0.27299 0.29909 0.30427 0.30552 0.31567 0.31772 0.32928 0.33099 0.33145 0.33189 0.33432 0.33459 0.33709 0.33890 0.34052 0.34262 0.34433 0.34545 0.34789 0.34844 0.35364 0.35522 0.35593 0.35619 0.35742 0.36061 0.38055 0.39172 0.41193 0.42707 0.44012 0.44102 0.45866 0.47111 0.47750 0.47869 0.50920 0.52649 0.62095 0.84912 Angle between quadratic step and forces= 77.95 degrees. 1 2 3 0.00167465 0.00000113 0.00000000 0.00000065 0.00000000 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 3.30336 2.55183 2.55307 2.55519 2.54152 2.54043 2.54484 2.54537 2.55961 2.74329 2.28413 2.86939 2.88103 2.86977 2.86766 2.89632 2.76992 2.04720 2.80488 2.04664 2.06659 2.06217 2.06745 2.06842 2.06719 2.05779 2.52099 2.04765 2.84926 2.83075 2.05939 2.05925 2.63057 2.63018 2.62238 2.62341 2.63144 2.63191 2.84208 2.05942 2.06790 2.05942 2.01319 2.09414 2.04223 2.02812 2.09936 1.97736 2.13961 1.99328 2.08025 1.97640 2.02195 2.12586 2.01903 2.05760 2.04744 1.99083 1.91558 1.97409 1.92451 1.87700 1.88414 1.88578 1.92418 1.90997 1.96012 1.88303 1.88981 1.89489 2.20386 2.05664 2.02269 2.15050 1.92703 2.20564 2.16213 1.97869 2.14236 1.86953 1.90368 1.90404 1.94269 1.94385 1.89928 1.86675 1.87005 1.95391 1.86929 1.95293 1.94588 2.11954 2.12436 2.03902 2.08546 2.07657 2.12114 2.08710 2.07579 2.12028 2.07361 2.08248 2.12709 2.07399 2.08270 2.12650 2.03229 2.12533 2.12551 1.93181 1.92697 1.93161 1.88182 1.90863 1.88160 0.00184 -3.13299 3.10538 1.00082 -1.07166 0.04143 2.63734 -2.46776 0.12816 -2.49413 0.05689 0.00028 2.55130 2.77925 0.68317 -1.43051 1.56597 -0.53011 -2.64379 -0.97293 -3.06901 1.10050 -2.68858 1.52618 -0.57950 -1.46751 2.74726 0.64157 1.04427 -1.02415 -3.12984 2.35095 -0.13487 -0.11999 -2.60580 2.48827 -0.65137 -2.55358 0.58996 -0.09944 3.04411 2.30037 -0.83420 -2.76566 0.38295 -0.25933 2.88928 0.00203 -3.13810 -3.14148 0.00157 1.04752 -1.04787 -3.14095 -2.09540 2.09240 -0.00068 -1.52099 1.59538 0.55859 -2.60823 2.68152 -0.48529 -0.01951 3.12707 -3.13706 0.00952 0.01926 -3.12754 3.13673 -0.01006 0.00065 -3.13948 3.13728 -0.00285 -0.00021 3.14040 -3.13664 0.00398 -3.13960 -0.00960 0.00298 3.13297 3.13953 0.00954 -0.00353 -3.13352 2.63750 -1.56338 0.51853 -0.51631 1.56600 -2.63528 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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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:-5.1354,-.2876,-1.6627;-5.5453,-2.7065,.1914;-6.7876,-1.0404,.8188;-5.0842,-1.6406,2.0297;3.9003,2.2388,-.0125;2.8717,-2.1701,-1.3694;5.0763,-3.0682,-.1219;6.1049,1.3397,1.2369;1.0256,.5634,-.4212;-.359,1.4292,-1.9777;-2.0475,2.1954,.5759;-2.6519,.9958,-.132;-1.1669,.995,.2473;-2.3357,2.4326,2.0479;-1.9231,3.478,-.2255;-3.5608,.06,.5363;-.1696,1.0339,-.8513;-4.6256,-.531,-.0084;2.0867,.5642,-1.4119;-5.5119,-1.4808,.7569;3.324,.062,-.733;4.1772,.9232,-.0487;3.6602,-1.2886,-.7303;4.7994,-1.7508,-.0855;5.3148,.4575,.5952;5.6597,-.8918,.5935;6.8874,-1.3965,1.3005;-2.8223,1.1446,-1.1915;-.8701,.3855,1.0919;-1.5663,3.0817,2.4753;-2.3531,1.5127,2.6346;-3.3024,2.9304,2.1694;-1.1088,4.0938,.1691;-2.8503,4.052,-.14;-1.7282,3.2892,-1.2801;-3.3632,-.1839,1.5734;2.2241,1.5786,-1.7857;1.7997,-.0806,-2.2422;7.6618,-.63,1.3218;6.65,-1.6616,2.3353;7.2754,-2.2883,.8086; 0.3025521 0.0600786 0.0556452 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= 1.27D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.37D-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= 680 680 680 680 680 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25082053298 -1966.25082053 1 1.960018096709e+03 -9.933227883032e+03 3.359606258385e+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= 690000000 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 68.14% of shell-pairs survive, threshold= 0.20 IRatSp=68. 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= 2.30D+02 5.86D+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= 6.69D+01 2.46D+00. 123 vectors produced by pass 2 Test12= 6.14D-14 1.00D-09 XBig12= 7.86D-01 8.92D-02. 123 vectors produced by pass 3 Test12= 6.14D-14 1.00D-09 XBig12= 3.30D-03 4.85D-03. 123 vectors produced by pass 4 Test12= 6.14D-14 1.00D-09 XBig12= 1.34D-05 3.94D-04. 114 vectors produced by pass 5 Test12= 6.14D-14 1.00D-09 XBig12= 2.28D-08 1.10D-05. 62 vectors produced by pass 6 Test12= 6.14D-14 1.00D-09 XBig12= 3.17D-11 3.71D-07. 3 vectors produced by pass 7 Test12= 6.14D-14 1.00D-09 XBig12= 4.61D-14 2.34D-08. 1 vectors produced by pass 8 Test12= 6.14D-14 1.00D-09 XBig12= 8.47D-17 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 795 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.113 0.559 213.875 30.445 5.092 186.274 349.364 6.905 328.056 56.159 10.577 294.396 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT109923.700S 2023-05-13T03:46:27.000 -101.57566 -24.72847 -24.72587 -24.72527 -24.72353 -24.72313 -24.72121 -24.72115 -19.19001 -19.12969 -10.44758 -10.32249 -10.30079 -10.30078 -10.29721 -10.29707 -10.26605 -10.26298 -10.23639 -10.23267 -10.22795 -10.22400 -10.21698 -10.21658 -10.20170 -10.18720 -10.17672 -9.49007 -7.25494 -7.24472 -7.24444 -1.33117 -1.27249 -1.27175 -1.25841 -1.25784 -1.24468 -1.23949 -1.12953 -1.04301 -0.92156 -0.92017 -0.90166 -0.84255 -0.80377 -0.79099 -0.78382 -0.76294 -0.74254 -0.71867 -0.71381 -0.67632 -0.67233 -0.65513 -0.63674 -0.61243 -0.60840 -0.60339 -0.59130 -0.58658 -0.58512 -0.57428 -0.56606 -0.55863 -0.53610 -0.53101 -0.52844 -0.51174 -0.50458 -0.49727 -0.49461 -0.48964 -0.48713 -0.48395 -0.48376 -0.48075 -0.47040 -0.46015 -0.45757 -0.45422 -0.45069 -0.44497 -0.44452 -0.44109 -0.43408 -0.42654 -0.42591 -0.42444 -0.41970 -0.41600 -0.40787 -0.40602 -0.40177 -0.39561 -0.39045 -0.38774 -0.37394 -0.37111 -0.34179 -0.33735 -0.33107 -0.31469 -0.30421 -0.28485 -0.27312 -0.27125 -0.05871 -0.05141 -0.03266 -0.02958 -0.01655 -0.01100 0.00066 0.00639 0.01050 0.01492 0.02042 0.02370 0.02948 0.03267 0.03722 0.03924 0.04168 0.04580 0.04831 0.05280 0.05387 0.06099 0.06278 0.06553 0.06841 0.07074 0.07304 0.07551 0.07937 0.08338 0.08451 0.08782 0.09424 0.09789 0.09976 0.10437 0.10642 0.10953 0.11103 0.11366 0.11718 0.12280 0.12432 0.12890 0.12995 0.13211 0.13424 0.13521 0.13750 0.14318 0.14497 0.14572 0.14676 0.15263 0.15314 0.15765 0.15811 0.16174 0.16405 0.16782 0.16956 0.17437 0.17550 0.17923 0.18066 0.18215 0.18624 0.18860 0.19186 0.19359 0.19490 0.20214 0.20330 0.20646 0.20909 0.21100 0.21444 0.21622 0.22123 0.22423 0.22579 0.23009 0.23160 0.23425 0.23595 0.23889 0.24323 0.24506 0.24724 0.25006 0.25241 0.25325 0.26154 0.26537 0.26947 0.27225 0.27557 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0.91029 0.91906 0.92079 0.93208 0.94225 0.94326 0.95079 0.95662 0.96762 0.97130 0.97903 0.98833 0.99690 1.00300 1.03503 1.04039 1.05532 1.06188 1.06900 1.07198 1.08003 1.08339 1.11312 1.11967 1.12193 1.13290 1.13628 1.14740 1.16114 1.16883 1.17545 1.20252 1.21870 1.23066 1.23895 1.25827 1.27305 1.29543 1.31124 1.32808 1.32890 1.33745 1.34117 1.35269 1.36245 1.37648 1.38216 1.38792 1.39326 1.40272 1.40459 1.40773 1.40908 1.41013 1.41581 1.41929 1.42443 1.43032 1.43613 1.43822 1.44429 1.45179 1.45443 1.45839 1.46642 1.47318 1.47661 1.48050 1.48181 1.49104 1.49438 1.50363 1.50797 1.51345 1.52113 1.52627 1.53295 1.54145 1.54598 1.55141 1.55547 1.55989 1.56864 1.57858 1.58072 1.59604 1.60770 1.61093 1.61768 1.62363 1.63122 1.63486 1.64166 1.65636 1.65952 1.66969 1.67100 1.67603 1.68531 1.68886 1.70042 1.70655 1.71008 1.72163 1.72491 1.73516 1.74673 1.76199 1.77196 1.77921 1.78248 1.79819 1.80901 1.81642 1.82255 1.82849 1.84128 1.84236 1.86096 1.86223 1.87806 1.88506 1.89713 1.90671 1.92894 1.93518 1.93666 1.94870 1.95958 1.96703 1.98052 2.00001 2.00586 2.01248 2.01863 2.02564 2.04837 2.05706 2.06958 2.07839 2.08016 2.08478 2.09894 2.11123 2.12071 2.13688 2.15477 2.15984 2.17446 2.18266 2.20182 2.20446 2.22813 2.22998 2.24021 2.25509 2.27952 2.29836 2.30627 2.31915 2.32891 2.34656 2.37197 2.37970 2.39223 2.40068 2.41715 2.42104 2.43485 2.45934 2.46984 2.47017 2.49195 2.50751 2.51446 2.53097 2.53388 2.54000 2.54027 2.54885 2.57466 2.58808 2.60238 2.60646 2.61371 2.64055 2.64305 2.64798 2.65887 2.67357 2.69533 2.70519 2.71144 2.72098 2.73878 2.74084 2.74867 2.77835 2.78737 2.80512 2.82779 2.84308 2.85031 2.86287 2.86595 2.88478 2.88846 2.89301 2.90761 2.92008 2.93120 2.96772 2.97502 2.98898 3.00391 3.02405 3.05007 3.06528 3.06734 3.06926 3.08613 3.09499 3.09883 3.11693 3.12777 3.16238 3.17312 3.18974 3.20004 3.20539 3.22276 3.24468 3.24976 3.33710 3.36778 3.39353 3.42609 3.43464 3.51339 3.55867 3.58390 3.62755 3.63241 3.66700 3.70117 3.70607 3.73630 3.74139 3.75113 3.75226 3.75429 3.75994 3.76085 3.76548 3.76694 3.76735 3.77555 3.78132 3.78585 3.79260 3.79716 3.80254 3.81420 3.82006 3.82755 3.82988 3.88351 3.89770 3.90499 3.91967 3.92957 3.93625 3.97025 3.97726 3.97997 3.99490 3.99790 4.03436 4.05840 4.10571 4.12751 4.14640 4.15886 4.17639 4.18024 4.19173 4.23582 4.29309 4.37440 4.52110 4.53806 4.68366 4.76901 4.79300 4.87870 4.90721 4.91616 4.91984 4.94808 5.05294 5.09297 5.26574 5.37903 5.64483 5.87893 6.28577 6.29302 6.29866 6.32213 6.33354 6.35464 6.35862 6.36514 6.37955 6.38682 6.40232 6.42038 6.45431 6.49845 6.52186 6.59890 6.71734 6.72275 6.74699 6.80467 6.83325 9.79957 23.40495 23.46254 23.60295 23.77803 23.78464 23.84595 23.85557 23.86514 23.88128 23.93795 23.94837 23.97333 23.97709 23.99302 24.02349 24.10172 24.18360 25.86165 26.16053 26.60676 49.90695 50.01612 66.73524 66.75123 66.76087 66.76486 66.79450 66.80778 66.84372 215.79750 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 0.419703 -0.071153 -0.072377 -0.154289 -0.184191 -0.184622 -0.196893 -0.197973 0.066536 -0.242735 0.187716 0.150886 -0.219662 -0.496607 -0.519719 -0.339814 -0.322398 -0.392149 0.186405 0.417411 0.672576 -0.268179 -0.520953 -0.504469 -0.543444 1.216853 -0.195235 0.190985 0.167074 0.158603 0.128797 0.156024 0.147296 0.150480 0.170004 0.147844 0.187508 0.189020 0.164549 0.185452 0.165141 -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 0.419703 -0.071153 -0.072377 -0.154289 -0.184191 -0.184622 -0.196893 -0.197973 0.066536 -0.242735 0.187716 0.341871 -0.052587 -0.053183 -0.051940 -0.191971 -0.322398 -0.392149 0.562933 0.417411 0.672576 -0.268179 -0.520953 -0.504469 -0.543444 1.216853 0.319908 -0.00000 1.52331752e+00 6.80437478e-01 8.24452066e-01 2.83112902e+02 5.58959319e-01 2.13874845e+02 3.04450956e+01 5.09157758e+00 1.86273604e+02 -1.2017 -0.0007 0.0008 0.0012 1.0096 3.0092 6.9334 11.1564 16.5437 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 6.9232 11.1501 16.5413 25.4561 34.8392 35.6917 44.6340 64.6379 74.9336 111.1021 120.8008 130.0559 137.0997 159.3040 166.6552 181.4864 195.3498 206.1107 223.0003 225.6557 248.3976 263.0633 280.1381 284.0259 295.2653 298.4835 314.0763 336.2910 346.0314 354.9551 371.1359 387.5221 405.2147 415.3808 448.8758 452.4387 470.7288 481.3166 487.4789 534.9207 549.3210 570.5634 605.9297 622.1560 647.0518 656.2233 666.0589 687.5220 716.0729 720.6460 732.8089 767.1101 794.9990 840.4790 884.4642 902.0387 920.9084 946.3406 955.2920 971.3506 980.2905 993.5372 1015.8465 1037.8415 1042.9438 1056.3900 1082.9781 1087.7764 1111.4641 1118.3004 1122.3661 1134.5600 1136.7688 1140.4805 1173.4589 1199.9443 1246.0677 1269.5779 1277.8014 1292.4942 1318.3561 1328.7216 1335.7178 1387.1527 1409.4603 1415.8225 1419.9509 1431.2835 1433.5341 1463.4356 1476.8908 1486.9140 1489.1000 1494.4936 1502.4294 1506.5731 1512.9528 1516.2925 1516.9690 1635.7443 1683.6458 1702.1364 1774.9920 3023.3137 3027.6353 3038.2218 3078.6239 3082.5091 3086.0671 3103.2303 3104.1254 3132.6451 3134.1436 3138.4955 3168.5680 3172.8395 3188.3040 9.5739 12.1346 9.9163 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oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-trans/gaussian/gas/CON #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-trans/ CONF86 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 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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:-5.1354,-.2876,-1.6627;-5.5453,-2.7065,.1914;-6.7876,-1.0404,.8188;-5.0842,-1.6406,2.0297;3.9003,2.2388,-.0125;2.8717,-2.1701,-1.3694;5.0763,-3.0682,-.1219;6.1049,1.3397,1.2369;1.0256,.5634,-.4212;-.359,1.4292,-1.9777;-2.0475,2.1954,.5759;-2.6519,.9958,-.132;-1.1669,.995,.2473;-2.3357,2.4326,2.0479;-1.9231,3.478,-.2255;-3.5608,.06,.5363;-.1696,1.0339,-.8513;-4.6256,-.531,-.0084;2.0867,.5642,-1.4119;-5.5119,-1.4808,.7569;3.324,.062,-.733;4.1772,.9232,-.0487;3.6602,-1.2886,-.7303;4.7994,-1.7508,-.0855;5.3148,.4575,.5952;5.6597,-.8918,.5935;6.8874,-1.3965,1.3005;-2.8223,1.1446,-1.1915;-.8701,.3855,1.0919;-1.5663,3.0817,2.4753;-2.3531,1.5127,2.6346;-3.3024,2.9304,2.1694;-1.1088,4.0938,.1691;-2.8503,4.052,-.14;-1.7282,3.2892,-1.2801;-3.3632,-.1839,1.5734;2.2241,1.5786,-1.7857;1.7997,-.0806,-2.2422;7.6618,-.63,1.3218;6.65,-1.6616,2.3353;7.2754,-2.2883,.8086; 0.3025521 0.0600786 0.0556452 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= 1.27D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.37D-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= 680 680 680 680 680 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25082053312 -1966.25082053 1 1.960018097668e+03 -9.933227883513e+03 3.359606257907e+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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1.13290 1.13628 1.14740 1.16114 1.16883 1.17545 1.20252 1.21870 1.23066 1.23895 1.25827 1.27305 1.29543 1.31124 1.32808 1.32890 1.33745 1.34117 1.35269 1.36245 1.37648 1.38216 1.38792 1.39326 1.40272 1.40459 1.40773 1.40908 1.41013 1.41581 1.41929 1.42443 1.43032 1.43613 1.43822 1.44429 1.45179 1.45443 1.45839 1.46642 1.47318 1.47661 1.48050 1.48181 1.49104 1.49438 1.50363 1.50797 1.51345 1.52113 1.52627 1.53295 1.54145 1.54598 1.55141 1.55547 1.55989 1.56864 1.57858 1.58072 1.59604 1.60770 1.61093 1.61768 1.62363 1.63122 1.63486 1.64166 1.65636 1.65952 1.66969 1.67100 1.67603 1.68531 1.68886 1.70042 1.70655 1.71008 1.72163 1.72491 1.73516 1.74673 1.76199 1.77196 1.77921 1.78248 1.79819 1.80901 1.81642 1.82255 1.82849 1.84128 1.84236 1.86096 1.86223 1.87806 1.88506 1.89713 1.90671 1.92894 1.93518 1.93666 1.94870 1.95958 1.96703 1.98052 2.00001 2.00586 2.01248 2.01863 2.02564 2.04837 2.05706 2.06958 2.07839 2.08016 2.08478 2.09894 2.11123 2.12071 2.13688 2.15477 2.15984 2.17446 2.18266 2.20182 2.20446 2.22813 2.22998 2.24021 2.25509 2.27952 2.29836 2.30627 2.31915 2.32891 2.34656 2.37197 2.37970 2.39223 2.40068 2.41715 2.42104 2.43485 2.45934 2.46984 2.47017 2.49195 2.50751 2.51446 2.53097 2.53388 2.54000 2.54027 2.54885 2.57466 2.58808 2.60238 2.60646 2.61371 2.64055 2.64305 2.64798 2.65887 2.67357 2.69533 2.70519 2.71144 2.72098 2.73878 2.74084 2.74867 2.77835 2.78737 2.80512 2.82779 2.84308 2.85031 2.86287 2.86595 2.88478 2.88846 2.89301 2.90761 2.92008 2.93120 2.96772 2.97502 2.98898 3.00391 3.02405 3.05007 3.06528 3.06734 3.06926 3.08613 3.09499 3.09883 3.11693 3.12777 3.16238 3.17312 3.18974 3.20004 3.20539 3.22276 3.24468 3.24976 3.33710 3.36778 3.39353 3.42609 3.43464 3.51339 3.55867 3.58390 3.62755 3.63241 3.66700 3.70117 3.70607 3.73630 3.74139 3.75113 3.75226 3.75429 3.75994 3.76085 3.76548 3.76694 3.76735 3.77555 3.78132 3.78585 3.79260 3.79716 3.80254 3.81420 3.82006 3.82755 3.82988 3.88351 3.89770 3.90499 3.91967 3.92957 3.93625 3.97025 3.97726 3.97997 3.99490 3.99790 4.03436 4.05840 4.10571 4.12751 4.14640 4.15886 4.17639 4.18024 4.19173 4.23582 4.29309 4.37440 4.52110 4.53806 4.68366 4.76901 4.79300 4.87870 4.90721 4.91616 4.91984 4.94808 5.05294 5.09297 5.26574 5.37903 5.64483 5.87893 6.28577 6.29302 6.29866 6.32213 6.33354 6.35464 6.35862 6.36514 6.37955 6.38682 6.40232 6.42038 6.45431 6.49845 6.52186 6.59890 6.71734 6.72275 6.74699 6.80467 6.83325 9.79957 23.40495 23.46254 23.60295 23.77803 23.78464 23.84595 23.85557 23.86514 23.88128 23.93795 23.94837 23.97333 23.97709 23.99302 24.02349 24.10172 24.18360 25.86165 26.16053 26.60676 49.90695 50.01612 66.73524 66.75123 66.76087 66.76486 66.79450 66.80778 66.84372 215.79750 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 0.419703 -0.071153 -0.072377 -0.154289 -0.184192 -0.184622 -0.196893 -0.197973 0.066536 -0.242735 0.187716 0.150886 -0.219662 -0.496607 -0.519720 -0.339814 -0.322398 -0.392149 0.186405 0.417411 0.672576 -0.268179 -0.520954 -0.504468 -0.543444 1.216853 -0.195234 0.190985 0.167074 0.158603 0.128797 0.156024 0.147296 0.150480 0.170004 0.147844 0.187508 0.189020 0.164549 0.185452 0.165141 -0.00000 3.8719 1.7295 2.0956 4.7301 -166.5131 -168.2135 -160.6300 -15.7762 -0.0090 0.2653 -1.3942 -3.0946 4.4889 -15.7762 -0.0090 0.2653 255.2944 -5.9444 12.6378 -30.0626 -9.4087 5.9935 7.4425 -17.9853 11.4017 -30.3654 -17537.6803 -2788.2844 -1300.2862 -450.8558 205.0002 148.1689 -5.7434 -16.6236 11.7111 -3557.5922 -3067.4848 -681.5030 -94.0048 -7.5626 26.8073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-317 VALENTIN 2023-05-13T00:00:00.000 0 Wavefunction Tefluthrin-trans/ CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.2508205 RMSD=3.846e-09 Dipole=-1.4938001,-0.8671759,0.6926654 Quadrupole=-1.0856966,-2.0349416,3.1206383,-11.4325989,-2.6364962,-1.0873058 PG=C01 [X(C17H14Cl1F7O2)] 0 5.0655569511 0.6467671549 -1.7466313322 0 5.5486547876 2.5564091835 0.6149374845 0 6.8090282821 0.7966876595 0.7815911739 0 5.1524355532 1.0798517218 2.1612825944 0 -3.9098169067 -2.2581522787 -0.4223101754 0 -2.9209684518 2.3536229901 -0.7244469103 0 -5.0764455416 2.9142183798 0.7798207132 0 -6.0652195081 -1.6970866695 1.0840947401 0 -1.0479440174 -0.5152150242 -0.5229027717 0 0.2767908743 -0.9759238146 -2.2898306162 0 2.0555740527 -2.3181611687 -0.0552310574 0 2.6365389867 -0.9804551769 -0.4778506101 0 1.1664056613 -1.0797289064 -0.0560460604 0 2.3968344027 -2.8977179552 1.3063294532 0 1.8989548411 -3.3734036474 -1.1344656025 0 3.5715401905 -0.2252749078 0.3611854891 0 0.1295576057 -0.8618991463 -1.0955538535 0 4.617100422 0.485377291 -0.0647983915 0 -2.1445529688 -0.2865521054 -1.4462406324 0 5.5329379453 1.2309432407 0.8726017988 0 -3.3550160923 0.0313038194 -0.6230407318 0 -4.1846920467 -0.9736556207 -0.1336849572 0 -3.6877078956 1.3401117035 -0.286098799 0 -4.8015425808 1.6279480194 0.4909200996 0 -5.2969401394 -0.682317344 0.6433287945 0 -5.6384486384 0.6262840102 0.9760091784 0 -6.8383806005 0.9399317199 1.8267168627 0 2.7678640415 -0.8712668735 -1.5476365215 0 0.9020744161 -0.6910603735 0.9196774514 0 1.6420157236 -3.6349022431 1.5939950537 0 2.4377835269 -2.1441035704 2.094506237 0 3.3661102786 -3.4038449911 1.2706317713 0 1.0981732113 -4.0707841627 -0.8690071565 0 2.8273726154 -3.9452930735 -1.2217659957 0 1.6661347025 -2.9397803392 -2.1058273275 0 3.4124256319 -0.2369578676 1.4329468634 0 -2.2979183911 -1.1833819806 -2.0460736275 0 -1.8865541355 0.5394639228 -2.1085115345 0 -7.6132469606 0.185469276 1.6924642607 0 -6.5627118882 0.9521089673 2.8856429375 0 -7.2419224555 1.9207424592 1.5760737471 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=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 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:5.0656,.6468,-1.7466;5.5487,2.5564,.6149;6.809,.7967,.7816;5.1524,1.0799,2.1613;-3.9098,-2.2582,-.4223;-2.921,2.3536,-.7244;-5.0764,2.9142,.7798;-6.0652,-1.6971,1.0841;-1.0479,-.5152,-.5229;.2768,-.9759,-2.2898;2.0556,-2.3182,-.0552;2.6365,-.9805,-.4779;1.1664,-1.0797,-.056;2.3968,-2.8977,1.3063;1.899,-3.3734,-1.1345;3.5715,-.2253,.3612;.1296,-.8619,-1.0956;4.6171,.4854,-.0648;-2.1446,-.2866,-1.4462;5.5329,1.2309,.8726;-3.355,.0313,-.623;-4.1847,-.9737,-.1337;-3.6877,1.3401,-.2861;-4.8015,1.6279,.4909;-5.2969,-.6823,.6433;-5.6384,.6263,.976;-6.8384,.9399,1.8267;2.7679,-.8713,-1.5476;.9021,-.6911,.9197;1.642,-3.6349,1.594;2.4378,-2.1441,2.0945;3.3661,-3.4038,1.2706;1.0982,-4.0708,-.869;2.8274,-3.9453,-1.2218;1.6661,-2.9398,-2.1058;3.4124,-.237,1.4329;-2.2979,-1.1834,-2.0461;-1.8866,.5395,-2.1085;-7.6132,.1855,1.6925;-6.5627,.9521,2.8856;-7.2419,1.9207,1.5761; oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-trans/gaussian/gas/CON #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-trans/ CONF86 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 2647.3954934676 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 -0.0427860625 0.000000 3.075244 0.000000 3.074748 2.170929 0.000000 3.932798 2.174487 2.174403 0.000000 9.526265 10.663891 11.210489 9.997082 0.000000 8.230602 8.577272 9.968201 8.667744 4.726265 0.000000 10.695069 10.632402 12.072631 10.483480 5.436870 2.687596 0.000000 11.721811 12.377173 13.117038 11.606356 2.688831 5.437406 4.725928 0.000000 6.342130 7.365098 8.071853 6.942175 3.352352 3.432065 5.448571 5.399288 0.000000 5.085319 6.979083 7.432759 6.914516 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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:-5.1354,-.2876,-1.6627;-5.5453,-2.7065,.1914;-6.7876,-1.0404,.8188;-5.0842,-1.6406,2.0297;3.9003,2.2388,-.0125;2.8717,-2.1701,-1.3694;5.0763,-3.0682,-.1219;6.1049,1.3397,1.2369;1.0256,.5634,-.4212;-.359,1.4292,-1.9777;-2.0475,2.1954,.5759;-2.6519,.9958,-.132;-1.1669,.995,.2473;-2.3357,2.4326,2.0479;-1.9231,3.478,-.2255;-3.5608,.06,.5363;-.1696,1.0339,-.8513;-4.6256,-.531,-.0084;2.0867,.5642,-1.4119;-5.5119,-1.4808,.7569;3.324,.062,-.733;4.1772,.9232,-.0487;3.6602,-1.2886,-.7303;4.7994,-1.7508,-.0855;5.3148,.4575,.5952;5.6597,-.8918,.5935;6.8874,-1.3965,1.3005;-2.8223,1.1446,-1.1915;-.8701,.3855,1.0919;-1.5663,3.0817,2.4753;-2.3531,1.5127,2.6346;-3.3024,2.9304,2.1694;-1.1088,4.0938,.1691;-2.8503,4.052,-.14;-1.7282,3.2892,-1.2801;-3.3632,-.1839,1.5734;2.2241,1.5786,-1.7857;1.7997,-.0806,-2.2422;7.6618,-.63,1.3218;6.65,-1.6616,2.3353;7.2754,-2.2883,.8086; 0.3025521 0.0600786 0.0556452 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= 1.27D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.37D-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= 680 680 680 680 680 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25082053312 -1966.25082053 1 1.960018097668e+03 -9.933227883513e+03 3.359606257907e+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 5.0517 245.43 0.0234 0.000 104 109 -0.30574 105 107 0.60792 105 108 -0.12750 -1966.06517581 2 Singlet-A 5.4084 229.24 0.1671 0.000 106 107 0.69709 3 Singlet-A 5.5180 224.69 0.0619 0.000 103 107 0.10485 103 108 0.29330 103 111 0.21438 104 107 0.18367 104 108 0.33894 104 111 0.17197 106 108 0.34566 106 111 0.11052 4 Singlet-A 5.6258 220.39 0.3513 0.000 103 108 -0.17829 103 111 -0.13045 104 108 -0.24246 104 111 -0.11400 105 108 0.19196 106 108 0.54421 106 111 0.12789 5 Singlet-A 5.6331 220.10 0.0251 0.000 104 108 0.10548 105 107 0.14957 105 108 0.63439 105 110 -0.14313 106 108 -0.12648 6 Singlet-A 5.6720 218.59 0.0002 0.000 105 108 0.13900 105 110 0.68208 7 Singlet-A 5.7642 215.09 0.1230 0.000 103 107 0.10980 104 107 0.60347 104 108 -0.10602 105 109 0.25564 106 108 -0.13363 8 Singlet-A 6.0014 206.59 0.0031 0.000 103 110 -0.10396 104 110 0.50484 106 110 0.34644 106 111 0.14380 106 112 0.22801 106 113 0.11321 9 Singlet-A 6.0366 205.39 0.0066 0.000 104 110 -0.35620 106 111 0.25770 106 112 0.45192 106 113 0.24013 10 Singlet-A 6.0633 204.48 0.0012 0.000 102 108 -0.12633 103 107 -0.25056 103 108 -0.19562 103 111 -0.20421 104 108 0.48187 104 111 -0.11507 106 109 0.13433 106 112 0.16864 PT44291.700S 2023-05-13T04:17:48.000 -101.57566 -24.72847 -24.72587 -24.72527 -24.72353 -24.72313 -24.72121 -24.72115 -19.19001 -19.12969 -10.44758 -10.32249 -10.30079 -10.30078 -10.29721 -10.29707 -10.26605 -10.26298 -10.23639 -10.23267 -10.22795 -10.22400 -10.21698 -10.21658 -10.20170 -10.18720 -10.17672 -9.49007 -7.25494 -7.24472 -7.24444 -1.33117 -1.27249 -1.27175 -1.25841 -1.25784 -1.24468 -1.23949 -1.12953 -1.04301 -0.92156 -0.92017 -0.90166 -0.84255 -0.80377 -0.79099 -0.78382 -0.76294 -0.74254 -0.71867 -0.71381 -0.67632 -0.67233 -0.65513 -0.63674 -0.61243 -0.60840 -0.60339 -0.59130 -0.58658 -0.58512 -0.57428 -0.56606 -0.55863 -0.53610 -0.53101 -0.52844 -0.51174 -0.50458 -0.49727 -0.49461 -0.48964 -0.48713 -0.48395 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3.62755 3.63241 3.66700 3.70117 3.70607 3.73630 3.74139 3.75113 3.75226 3.75429 3.75994 3.76085 3.76548 3.76694 3.76735 3.77555 3.78132 3.78585 3.79260 3.79716 3.80254 3.81420 3.82006 3.82755 3.82988 3.88351 3.89770 3.90499 3.91967 3.92957 3.93625 3.97025 3.97726 3.97997 3.99490 3.99790 4.03436 4.05840 4.10571 4.12751 4.14640 4.15886 4.17639 4.18024 4.19173 4.23582 4.29309 4.37440 4.52110 4.53806 4.68366 4.76901 4.79300 4.87870 4.90721 4.91616 4.91984 4.94808 5.05294 5.09297 5.26574 5.37903 5.64483 5.87893 6.28577 6.29302 6.29866 6.32213 6.33354 6.35464 6.35862 6.36514 6.37955 6.38682 6.40232 6.42038 6.45431 6.49845 6.52186 6.59890 6.71734 6.72275 6.74699 6.80467 6.83325 9.79957 23.40495 23.46254 23.60295 23.77803 23.78464 23.84595 23.85557 23.86514 23.88128 23.93795 23.94837 23.97333 23.97709 23.99302 24.02349 24.10172 24.18360 25.86165 26.16053 26.60676 49.90695 50.01612 66.73524 66.75123 66.76087 66.76486 66.79450 66.80778 66.84372 215.79750 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 0.419703 -0.071153 -0.072377 -0.154289 -0.184192 -0.184622 -0.196893 -0.197973 0.066536 -0.242735 0.187716 0.150886 -0.219662 -0.496607 -0.519719 -0.339814 -0.322398 -0.392149 0.186405 0.417411 0.672576 -0.268179 -0.520954 -0.504468 -0.543444 1.216853 -0.195234 0.190985 0.167074 0.158603 0.128797 0.156024 0.147296 0.150480 0.170004 0.147844 0.187508 0.189020 0.164549 0.185452 0.165141 -0.00000 3.8719 1.7295 2.0956 4.7301 -166.5131 -168.2135 -160.6300 -15.7762 -0.0090 0.2653 -1.3942 -3.0946 4.4889 -15.7762 -0.0090 0.2653 255.2944 -5.9444 12.6378 -30.0626 -9.4087 5.9935 7.4425 -17.9853 11.4017 -30.3654 -17537.6803 -2788.2844 -1300.2862 -450.8558 205.0002 148.1689 -5.7434 -16.6236 11.7111 -3557.5922 -3067.4848 -681.5030 -94.0048 -7.5626 26.8073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-317 VALENTIN 2023-05-13T00:00:00.000 0 Electronic spectrum Tefluthrin-trans/ CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.2508205 RMSD=4.542e-09 PG=C01 [X(C17H14Cl1F7O2)] 0 5.0655569511 0.6467671549 -1.7466313322 0 5.5486547876 2.5564091835 0.6149374845 0 6.8090282821 0.7966876595 0.7815911739 0 5.1524355532 1.0798517218 2.1612825944 0 -3.9098169067 -2.2581522787 -0.4223101754 0 -2.9209684518 2.3536229901 -0.7244469103 0 -5.0764455416 2.9142183798 0.7798207132 0 -6.0652195081 -1.6970866695 1.0840947401 0 -1.0479440174 -0.5152150242 -0.5229027717 0 0.2767908743 -0.9759238146 -2.2898306162 0 2.0555740527 -2.3181611687 -0.0552310574 0 2.6365389867 -0.9804551769 -0.4778506101 0 1.1664056613 -1.0797289064 -0.0560460604 0 2.3968344027 -2.8977179552 1.3063294532 0 1.8989548411 -3.3734036474 -1.1344656025 0 3.5715401905 -0.2252749078 0.3611854891 0 0.1295576057 -0.8618991463 -1.0955538535 0 4.617100422 0.485377291 -0.0647983915 0 -2.1445529688 -0.2865521054 -1.4462406324 0 5.5329379453 1.2309432407 0.8726017988 0 -3.3550160923 0.0313038194 -0.6230407318 0 -4.1846920467 -0.9736556207 -0.1336849572 0 -3.6877078956 1.3401117035 -0.286098799 0 -4.8015425808 1.6279480194 0.4909200996 0 -5.2969401394 -0.682317344 0.6433287945 0 -5.6384486384 0.6262840102 0.9760091784 0 -6.8383806005 0.9399317199 1.8267168627 0 2.7678640415 -0.8712668735 -1.5476365215 0 0.9020744161 -0.6910603735 0.9196774514 0 1.6420157236 -3.6349022431 1.5939950537 0 2.4377835269 -2.1441035704 2.094506237 0 3.3661102786 -3.4038449911 1.2706317713 0 1.0981732113 -4.0707841627 -0.8690071565 0 2.8273726154 -3.9452930735 -1.2217659957 0 1.6661347025 -2.9397803392 -2.1058273275 0 3.4124256319 -0.2369578676 1.4329468634 0 -2.2979183911 -1.1833819806 -2.0460736275 0 -1.8865541355 0.5394639228 -2.1085115345 0 -7.6132469606 0.185469276 1.6924642607 0 -6.5627118882 0.9521089673 2.8856429375 0 -7.2419224555 1.9207424592 1.5760737471 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=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 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:5.0656,.6468,-1.7466;5.5487,2.5564,.6149;6.809,.7967,.7816;5.1524,1.0799,2.1613;-3.9098,-2.2582,-.4223;-2.921,2.3536,-.7244;-5.0764,2.9142,.7798;-6.0652,-1.6971,1.0841;-1.0479,-.5152,-.5229;.2768,-.9759,-2.2898;2.0556,-2.3182,-.0552;2.6365,-.9805,-.4779;1.1664,-1.0797,-.056;2.3968,-2.8977,1.3063;1.899,-3.3734,-1.1345;3.5715,-.2253,.3612;.1296,-.8619,-1.0956;4.6171,.4854,-.0648;-2.1446,-.2866,-1.4462;5.5329,1.2309,.8726;-3.355,.0313,-.623;-4.1847,-.9737,-.1337;-3.6877,1.3401,-.2861;-4.8015,1.6279,.4909;-5.2969,-.6823,.6433;-5.6384,.6263,.976;-6.8384,.9399,1.8267;2.7679,-.8713,-1.5476;.9021,-.6911,.9197;1.642,-3.6349,1.594;2.4378,-2.1441,2.0945;3.3661,-3.4038,1.2706;1.0982,-4.0708,-.869;2.8274,-3.9453,-1.2218;1.6661,-2.9398,-2.1058;3.4124,-.237,1.4329;-2.2979,-1.1834,-2.0461;-1.8866,.5395,-2.1085;-7.6132,.1855,1.6925;-6.5627,.9521,2.8856;-7.2419,1.9207,1.5761; oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-trans/gaussian/gas/CON #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-trans/ CONF86 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 2647.3954934676 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 -0.0427860625 0.000000 3.075244 0.000000 3.074748 2.170929 0.000000 3.932798 2.174487 2.174403 0.000000 9.526265 10.663891 11.210489 9.997082 0.000000 8.230602 8.577272 9.968201 8.667744 4.726265 0.000000 10.695069 10.632402 12.072631 10.483480 5.436870 2.687596 0.000000 11.721811 12.377173 13.117038 11.606356 2.688831 5.437406 4.725928 0.000000 6.342130 7.365098 8.071853 6.942175 3.352352 3.432065 5.448571 5.399288 0.000000 5.085319 6.979083 7.432759 6.914516 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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:-5.1354,-.2876,-1.6627;-5.5453,-2.7065,.1914;-6.7876,-1.0404,.8188;-5.0842,-1.6406,2.0297;3.9003,2.2388,-.0125;2.8717,-2.1701,-1.3694;5.0763,-3.0682,-.1219;6.1049,1.3397,1.2369;1.0256,.5634,-.4212;-.359,1.4292,-1.9777;-2.0475,2.1954,.5759;-2.6519,.9958,-.132;-1.1669,.995,.2473;-2.3357,2.4326,2.0479;-1.9231,3.478,-.2255;-3.5608,.06,.5363;-.1696,1.0339,-.8513;-4.6256,-.531,-.0084;2.0867,.5642,-1.4119;-5.5119,-1.4808,.7569;3.324,.062,-.733;4.1772,.9232,-.0487;3.6602,-1.2886,-.7303;4.7994,-1.7508,-.0855;5.3148,.4575,.5952;5.6597,-.8918,.5935;6.8874,-1.3965,1.3005;-2.8223,1.1446,-1.1915;-.8701,.3855,1.0919;-1.5663,3.0817,2.4753;-2.3531,1.5127,2.6346;-3.3024,2.9304,2.1694;-1.1088,4.0938,.1691;-2.8503,4.052,-.14;-1.7282,3.2892,-1.2801;-3.3632,-.1839,1.5734;2.2241,1.5786,-1.7857;1.7997,-.0806,-2.2422;7.6618,-.63,1.3218;6.65,-1.6616,2.3353;7.2754,-2.2883,.8086; 0.3025521 0.0600786 0.0556452 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= 1.16D-06 NBF= 1187 NBsUse= 1183 1.00D-06 EigRej= 9.92D-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= 1267 1267 1267 1267 1267 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25451910938 -1966.30463923189 -0.050120122511 -1966.35447019764 -0.049830965752 -1966.35556461516 -0.001094417512 -1966.35571053044 -0.000145915285 -1966.35571685823 -0.000006327786 -1966.35571889714 -0.000002038915 -1966.35571897068 -0.000000073536 -1966.35571898624 -0.000000015563 -1966.35571898740 -0.000000001154 -1966.35571898751 -0.000000000116 -1966.35571898762 -0.000000000105 -1966.35571899 12 1.959503248198e+03 -9.933548891935e+03 3.360337217344e+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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1.39891 1.40328 1.40671 1.40720 1.41412 1.41841 1.42062 1.42662 1.42866 1.43035 1.43460 1.43662 1.43823 1.44095 1.44872 1.45027 1.45462 1.46352 1.47019 1.47171 1.48013 1.48206 1.48468 1.49173 1.49549 1.49848 1.50541 1.51008 1.51387 1.52067 1.52882 1.53512 1.53755 1.54638 1.54992 1.55120 1.55584 1.56432 1.56731 1.56999 1.57471 1.58061 1.58594 1.59187 1.59586 1.60206 1.61428 1.61862 1.62316 1.63634 1.64110 1.64370 1.65236 1.65401 1.66094 1.66853 1.67570 1.68191 1.68357 1.69082 1.70254 1.70611 1.70676 1.71013 1.71557 1.72578 1.73111 1.73499 1.74388 1.76478 1.77069 1.78116 1.78192 1.78521 1.79862 1.81957 1.82188 1.83330 1.83861 1.84548 1.85041 1.85373 1.86172 1.86750 1.87371 1.89006 1.89197 1.89990 1.90748 1.91731 1.92867 1.92934 1.93296 1.94111 1.95217 1.95383 1.96579 1.98437 1.99851 2.01156 2.01442 2.01893 2.03312 2.04164 2.04477 2.05493 2.05842 2.06284 2.06641 2.07409 2.07812 2.09142 2.09661 2.10558 2.11003 2.11297 2.12179 2.12872 2.13553 2.14724 2.16683 2.17141 2.18258 2.18975 2.19866 2.21634 2.22450 2.23070 2.23507 2.23620 2.24230 2.24943 2.25052 2.26112 2.27115 2.27871 2.29200 2.30195 2.31399 2.31463 2.31920 2.33606 2.34186 2.34905 2.36019 2.36983 2.37193 2.38114 2.39748 2.40784 2.42366 2.43741 2.44151 2.45210 2.47654 2.50031 2.50974 2.51132 2.52361 2.54100 2.55158 2.55877 2.57539 2.59904 2.61382 2.63003 2.64443 2.64867 2.65584 2.67263 2.67606 2.67792 2.69085 2.72185 2.73394 2.73916 2.75832 2.75961 2.76908 2.78471 2.78649 2.79662 2.80107 2.80948 2.81782 2.82992 2.83686 2.83993 2.84212 2.84869 2.86074 2.87833 2.88623 2.89762 2.90034 2.90551 2.91068 2.91755 2.92351 2.92782 2.93595 2.93888 2.94347 2.96166 2.96685 2.97557 2.97831 2.98375 2.98950 2.99460 3.00682 3.01771 3.02337 3.03127 3.03800 3.04341 3.05502 3.05618 3.06251 3.07149 3.07919 3.08858 3.10255 3.11569 3.12135 3.12473 3.12811 3.13817 3.15247 3.16656 3.17739 3.18490 3.18930 3.19991 3.20336 3.20814 3.21434 3.21645 3.21860 3.22816 3.23366 3.24926 3.25214 3.25844 3.26252 3.26635 3.26829 3.27190 3.28227 3.28911 3.30239 3.31199 3.31949 3.32888 3.33402 3.34326 3.35153 3.36839 3.37309 3.38283 3.39922 3.40270 3.40915 3.42126 3.43288 3.43556 3.44556 3.44751 3.46155 3.47619 3.48359 3.49120 3.49477 3.50315 3.51074 3.53159 3.54885 3.55251 3.55954 3.56698 3.58753 3.59254 3.59802 3.60008 3.61694 3.62416 3.62676 3.63094 3.64179 3.65644 3.66099 3.67133 3.67747 3.69317 3.70021 3.71099 3.71682 3.73557 3.74912 3.75395 3.75812 3.78664 3.78720 3.80540 3.81547 3.82670 3.84604 3.84840 3.85775 3.86838 3.87138 3.89508 3.91298 3.92038 3.94541 3.95115 3.96908 3.98854 3.99750 4.01857 4.02893 4.03466 4.03883 4.10382 4.12310 4.13667 4.15190 4.16645 4.17029 4.18119 4.18674 4.19484 4.20929 4.23312 4.24667 4.25963 4.28322 4.28562 4.30902 4.31266 4.31843 4.32186 4.32531 4.32754 4.33610 4.34955 4.35740 4.35994 4.36596 4.37114 4.37741 4.38501 4.39015 4.41354 4.43231 4.43424 4.45567 4.46934 4.47388 4.47987 4.48386 4.49616 4.50665 4.52913 4.54182 4.54833 4.55721 4.56630 4.57711 4.60884 4.61307 4.62168 4.63130 4.63607 4.64206 4.65157 4.66500 4.66909 4.67447 4.67645 4.68010 4.69529 4.70174 4.70494 4.71179 4.71471 4.71714 4.72514 4.73239 4.73408 4.73793 4.74144 4.74244 4.74740 4.75057 4.75979 4.77415 4.77458 4.78032 4.78879 4.79945 4.80577 4.81119 4.82686 4.83284 4.84386 4.85217 4.88205 4.89268 4.90303 4.91282 4.92246 4.94537 4.96171 4.98368 5.00300 5.00827 5.03593 5.07539 5.10837 5.14670 5.15509 5.15743 5.16162 5.18952 5.19573 5.19710 5.21346 5.22722 5.23745 5.26810 5.27424 5.28286 5.30038 5.31036 5.32107 5.35369 5.36210 5.39704 5.42762 5.45260 5.46482 5.52931 5.53876 5.56923 5.59305 5.62592 5.63687 5.64218 5.69314 5.71256 5.72950 5.74445 5.74834 5.75795 5.77016 5.77756 5.81459 5.82466 5.83748 5.84987 5.88799 5.91302 5.92605 5.95565 5.99183 6.00900 6.12836 6.35183 6.37301 6.37459 6.37738 6.39610 6.42291 6.45013 6.49046 6.50188 6.51268 6.51665 6.52529 6.52978 6.57918 6.58164 6.59247 6.59673 6.60006 6.60525 6.60718 6.60738 6.60800 6.61007 6.61386 6.62167 6.62342 6.62821 6.64382 6.66174 6.68296 6.68909 6.69544 6.69731 6.69815 6.71169 6.72140 6.72758 6.73683 6.73736 6.75076 6.75181 6.77419 6.77490 6.80300 6.80790 6.81882 6.82974 6.83939 6.85735 6.86666 6.87699 6.88461 6.90767 6.91729 6.92894 6.94675 6.95075 6.98318 7.00442 7.01847 7.04220 7.07481 7.08794 7.13189 7.15288 7.17188 7.17608 7.18759 7.19938 7.23258 7.23976 7.24493 7.24711 7.26076 7.26407 7.27108 7.28737 7.28958 7.30454 7.30767 7.31248 7.33350 7.35932 7.38249 7.40049 7.40794 7.41951 7.44706 7.45389 7.45607 7.46799 7.47056 7.49118 7.49916 7.50131 7.53846 7.54086 7.55154 7.55211 7.55669 7.59790 7.62030 7.63900 7.64140 7.66275 7.66533 7.67115 7.67974 7.68896 7.69262 7.69409 7.70536 7.72271 7.73902 7.76437 7.78744 7.79073 7.80452 7.81318 7.82683 7.87500 7.90202 7.91746 7.94952 7.95196 7.99131 8.00385 8.00592 8.01592 8.05990 8.06612 8.08844 8.09246 8.10708 8.11142 8.11474 8.12756 8.13950 8.20949 8.22168 8.28141 8.31797 8.34228 8.35190 8.40113 8.41711 8.42164 8.51466 8.60225 8.65170 8.68599 8.72382 8.73720 8.82655 8.90926 8.95675 9.01750 9.08106 9.10160 9.12588 9.36976 10.08420 14.41278 14.42673 14.45335 14.47485 14.55666 14.68846 14.79900 14.97130 15.07080 15.23361 19.28033 19.28284 19.29970 19.30350 19.30691 19.32048 19.32771 19.33336 19.34007 19.34233 19.34888 19.35003 19.35562 19.35845 19.36251 19.36314 19.37161 19.38096 19.39479 19.39632 19.41027 19.43460 19.43590 19.44917 19.45570 19.47265 19.50031 19.51908 19.62073 19.66807 19.69972 19.79266 19.79519 19.84733 19.85283 24.07553 24.20191 24.30801 24.41870 24.42607 24.43554 24.44474 24.56211 24.65846 24.74735 24.94864 24.99369 25.13420 25.35549 25.37983 25.72111 25.74920 26.06731 26.75114 28.24915 50.23339 50.49714 66.96373 66.97044 66.99407 67.01758 67.03232 67.04429 67.04694 216.09873 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 -0.375774 -0.442104 -0.442791 -0.518806 -0.560647 -0.558960 -0.552277 -0.553903 -0.460525 -0.726504 0.315220 0.174523 -0.341985 -0.452532 -0.515333 0.422597 0.626159 -0.396911 0.108676 1.380984 0.754098 0.066821 -0.000204 0.120242 0.103274 0.957364 -0.326501 0.163981 0.130754 0.148192 0.150099 0.152155 0.148429 0.141338 0.178223 0.159570 0.168666 0.163067 0.156663 0.177910 0.156752 -0.00000 3.7442 1.6043 2.1195 4.5919 -165.0743 -166.7484 -160.0380 -14.9649 -0.0999 0.5292 -1.1207 -2.7948 3.9155 -14.9649 -0.0999 0.5292 242.2761 -9.3948 12.7968 -28.2490 -9.9184 6.2832 6.9782 -18.4699 10.9423 -28.7645 -17410.0337 -2769.5754 -1295.9063 -411.3449 190.8102 153.2972 -4.1781 -21.1413 11.0090 -3522.5330 -3055.3073 -678.4579 -85.5385 -8.1483 30.6678 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-317 VALENTIN 2023-05-13T00:00:00.000 0 Single Point Tefluthrin-trans/ CONF86 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.355719 RMSD=4.103e-09 Dipole=-1.4431425,-0.8212796,0.7117624 Quadrupole=-0.8754435,-1.7507999,2.6262434,-10.8646442,-2.4517408,-1.1299366 PG=C01 [X(C17H14Cl1F7O2)] 0 5.0655569511 0.6467671549 -1.7466313322 0 5.5486547876 2.5564091835 0.6149374845 0 6.8090282821 0.7966876595 0.7815911739 0 5.1524355532 1.0798517218 2.1612825944 0 -3.9098169067 -2.2581522787 -0.4223101754 0 -2.9209684518 2.3536229901 -0.7244469103 0 -5.0764455416 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