Gaussian 16 GINC-DEPAZ17 VALENTIN Optimization Tefluthrin-cis/ CONF4 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:-1.4214,1.132,1.293;-1.6486,1.8725,-2.5116;-.0665,2.3148,-1.1192;-2.0016,3.2042,-.8568;1.2977,-.9618,2.5713;2.9987,-1.018,-1.8071;3.4797,1.5948,-1.6519;1.7258,1.6685,2.7015;.452,-2.8034,.6093;-.1637,-1.9202,-1.349;-3.0651,-2.667,-.5151;-2.7788,-1.3054,.0225;-1.8126,-2.4557,.3046;-3.0039,-2.9458,-1.9969;-4.1532,-3.4489,.1855;-2.3607,-.1835,-.8393;-.4532,-2.3635,-.2704;-1.7916,.9209,-.3759;1.819,-2.542,.311;-1.3775,2.0832,-1.225;2.1231,-1.071,.3757;1.8246,-.3425,1.517;2.6793,-.377,-.686;2.9293,.9815,-.6036;2.0563,1.0162,1.5866;2.6202,1.7141,.5307;2.8448,3.1924,.6095;-3.3417,-.999,.899;-1.8372,-2.8418,1.3165;-2.8534,-4.0122,-2.1696;-3.9533,-2.6711,-2.4603;-2.2064,-2.4199,-2.5133;-5.1306,-3.2073,-.2349;-3.9957,-4.5222,.0699;-4.191,-3.2336,1.2541;-2.5356,-.2542,-1.9046;2.0937,-2.9511,-.6606;2.3765,-3.0824,1.0749;3.1606,3.494,1.6056;3.6025,3.5199,-.097;1.9233,3.7281,.3791; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5087973/Gau-31365.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5087973/" chk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-cis/gaussian/gas/CONF4/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Tefluthrin-cis/ CONF4 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 1.7225 1.3317 1.3355 1.3348 1.3314 1.3303 1.3333 1.3333 1.3368 1.4233 1.2015 1.4916 1.5118 1.509 1.5121 1.5284 1.4752 1.0858 1.4789 1.0833 1.0908 1.0915 1.086 1.0911 1.0909 1.0907 1.326 1.0819 1.4978 1.5035 1.0894 1.0893 1.3865 1.385 1.3801 1.3838 1.3852 1.3856 1.4974 1.0876 1.0865 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 116.8683 120.9839 116.3043 121.6498 114.6579 112.8714 122.5543 116.6826 120.0723 113.0216 113.8157 124.0129 115.9679 117.5378 115.2343 113.9732 109.9834 109.5784 114.0294 107.3877 107.2682 108.3612 110.583 110.8371 112.1418 107.8403 107.6204 107.6427 123.4314 118.6652 117.8992 123.3015 110.2433 126.409 122.2021 113.2491 124.5336 111.4036 111.1107 104.6825 110.7832 110.5875 108.0622 107.6905 107.7105 111.6317 106.9476 111.1649 111.4725 120.398 122.5826 117.0069 119.5116 118.974 121.5139 120.0593 118.6767 121.2594 118.6424 119.5155 121.8418 118.8294 119.4533 121.7173 116.6479 122.1221 121.2093 111.4431 111.5889 110.3106 108.0236 107.6172 107.6895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9.4393 -168.2309 67.219 -56.8277 -173.2341 -3.0391 145.9425 -146.4133 2.5684 6.4885 -144.4253 148.241 -2.6728 158.0176 -84.1539 37.4894 84.9014 -157.2701 -35.6268 -57.4645 60.3641 -177.9926 86.783 -153.6731 -33.343 155.3875 -85.0687 35.2614 -59.4991 60.0447 -179.6252 2.3476 141.1376 -136.5054 2.2846 -162.8441 17.9108 -91.1769 89.5779 47.3739 -131.8712 -150.7226 31.697 139.9939 -37.5866 0.7026 -176.8779 2.5269 -178.9873 -178.2225 0.2633 178.4685 58.1981 -61.0236 -0.137 -120.4074 120.3708 54.4013 -124.2796 178.6329 -0.0481 -61.5777 119.7413 1.7576 -178.002 -179.4899 0.7506 -1.7793 179.0113 179.4976 0.2883 -1.0056 179.0407 178.7552 -1.1985 0.0531 179.8484 179.2731 -0.9315 -179.7072 1.9262 0.4992 -177.8674 -179.4078 -1.0253 0.5457 178.9282 -143.962 -23.1037 96.5599 37.745 158.6033 -81.7331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3065.2075637334 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= 1.00D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 7.13D-07 NBFU= 685 Berny optimization. local minimum Step number 24 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00149 0.00317 0.00613 0.00638 0.00727 0.01135 0.01426 0.01674 0.01790 0.01911 0.01969 0.02038 0.02128 0.02238 0.02294 0.02299 0.02320 0.02334 0.02423 0.02499 0.02772 0.03312 0.03498 0.04581 0.04703 0.05531 0.05607 0.05784 0.05803 0.05997 0.06361 0.07257 0.07434 0.07927 0.09049 0.09853 0.10675 0.10827 0.11728 0.12168 0.12930 0.14645 0.15573 0.15618 0.15996 0.15999 0.16003 0.16005 0.16006 0.16016 0.16046 0.16131 0.17758 0.18790 0.20351 0.21875 0.23019 0.24288 0.24539 0.24628 0.24801 0.24928 0.24978 0.24991 0.24998 0.25001 0.25013 0.25085 0.25552 0.25603 0.25656 0.26287 0.26997 0.28148 0.29178 0.30703 0.31275 0.31527 0.32096 0.32720 0.33021 0.34465 0.34661 0.34688 0.34714 0.34725 0.34751 0.34806 0.34865 0.34962 0.35074 0.35143 0.35256 0.35280 0.35602 0.35739 0.36014 0.37303 0.40373 0.44161 0.44236 0.48200 0.48338 0.48587 0.48891 0.51573 0.56450 0.57327 0.58622 0.58783 0.59092 0.59328 0.60439 0.61320 0.96213 1.03417 -2.29027674e-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 3.30434 2.54520 2.55972 2.55490 2.54366 2.53665 2.54508 2.54778 2.56125 2.73969 2.28564 2.83968 2.88257 2.86787 2.87204 2.92760 2.79311 2.05166 2.79904 2.04533 2.06660 2.06827 2.05577 2.06776 2.06707 2.06543 2.51557 2.04593 2.84593 2.84679 2.05743 2.05714 2.63121 2.63113 2.62034 2.62274 2.62967 2.62922 2.83956 2.05878 2.06019 2.06686 2.02522 2.10325 2.03321 2.10547 2.00670 1.97819 2.14349 2.04185 2.10291 1.95896 1.98350 2.16315 2.03790 2.04757 2.01146 1.98366 1.91454 1.91339 1.97186 1.88064 1.87766 1.90333 1.92271 1.92908 1.95417 1.88537 1.88435 1.88610 2.16922 2.07611 2.03785 2.14884 1.92263 2.21033 2.14649 1.98510 2.15141 1.93588 1.92084 1.81196 1.92630 1.94311 1.92297 1.87152 1.87391 1.94827 1.86108 1.95121 1.95285 2.11025 2.13311 2.03863 2.08472 2.07590 2.12249 2.09387 2.07257 2.11674 2.07190 2.08023 2.13101 2.07125 2.08555 2.12636 2.03095 2.12292 2.12883 1.93442 1.93251 1.91508 1.90964 1.88925 1.88167 0.14052 -2.94800 1.18779 -0.94894 -3.00670 -0.03073 2.58308 -2.54151 0.07231 0.11892 -2.52995 2.59054 -0.05833 2.77289 -1.44851 0.67816 1.50043 -2.72097 -0.59429 -0.98121 1.08058 -3.07593 1.52442 -2.67650 -0.57274 2.73203 -1.46889 0.63486 -1.03066 1.05160 -3.12783 0.03783 2.44599 -2.37140 0.03676 -2.86921 0.27580 -1.61545 1.52956 0.78436 -2.35382 -2.68073 0.51626 2.40106 -0.68514 -0.01837 -3.10456 0.05805 -3.10555 -3.08688 0.03270 3.13080 1.03441 -1.05179 0.00938 -2.08701 2.10997 1.03866 -2.04866 -3.11096 0.08490 -0.96973 2.22614 0.05985 -3.06886 -3.13318 0.02130 -0.06788 3.07529 3.12588 -0.01413 -0.00738 3.14066 3.12139 -0.01375 0.01140 -3.14093 -3.13176 -0.00090 3.13981 0.03116 0.00900 -3.09965 -3.13692 -0.02838 -0.00182 3.10671 -2.72140 -0.59878 1.47621 0.45498 2.57760 -1.63059 0.00000 0.00000 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 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-0.00001 -0.00003 0.00016 0.00007 -0.00009 -0.00015 -0.00014 0.00001 0.00003 -0.00001 0.00001 0.00004 -0.00003 0.00005 -0.00002 0.00021 0.00021 0.00019 0.00022 0.00023 0.00021 0.00022 0.00022 0.00020 0.00012 0.00012 0.00012 0.00011 0.00011 0.00011 0.00012 0.00012 0.00012 0.00004 -0.00000 0.00006 0.00002 -0.00007 -0.00012 -0.00004 -0.00009 -0.00008 -0.00013 -0.00005 -0.00014 -0.00003 -0.00012 0.00002 -0.00008 -0.00005 0.00004 -0.00000 0.00009 -0.00009 -0.00014 -0.00012 -0.00017 -0.00022 -0.00020 0.00034 0.00029 0.00037 0.00031 0.00038 0.00032 -0.00007 -0.00008 -0.00001 -0.00002 0.00003 0.00005 -0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00007 -0.00001 0.00005 -0.00001 -0.00014 -0.00007 -0.00021 0.00003 0.00016 0.00004 0.00018 -0.00053 -0.00056 -0.00056 -0.00068 -0.00070 -0.00070 3.30436 2.54519 2.55967 2.55494 2.54366 2.53663 2.54506 2.54779 2.56126 2.73973 2.28564 2.83966 2.88261 2.86786 2.87204 2.92760 2.79309 2.05167 2.79905 2.04532 2.06660 2.06828 2.05577 2.06776 2.06707 2.06544 2.51559 2.04594 2.84598 2.84679 2.05743 2.05713 2.63123 2.63115 2.62036 2.62275 2.62969 2.62923 2.83956 2.05879 2.06020 2.06686 2.02526 2.10323 2.03322 2.10547 2.00669 1.97821 2.14350 2.04183 2.10292 1.95892 1.98351 2.16319 2.03789 2.04754 2.01145 1.98366 1.91455 1.91341 1.97185 1.88063 1.87767 1.90331 1.92273 1.92909 1.95418 1.88536 1.88433 1.88610 2.16925 2.07609 2.03784 2.14884 1.92262 2.21035 2.14646 1.98512 2.15142 1.93593 1.92082 1.81193 1.92632 1.94306 1.92299 1.87152 1.87389 1.94829 1.86107 1.95125 1.95281 2.11022 2.13314 2.03863 2.08472 2.07590 2.12250 2.09388 2.07257 2.11674 2.07191 2.08022 2.13101 2.07125 2.08557 2.12635 2.03096 2.12288 2.12886 1.93440 1.93248 1.91516 1.90964 1.88924 1.88164 0.14068 -2.94793 1.18770 -0.94909 -3.00684 -0.03073 2.58311 -2.54151 0.07232 0.11896 -2.52998 2.59059 -0.05835 2.77309 -1.44830 0.67835 1.50065 -2.72074 -0.59408 -0.98099 1.08080 -3.07573 1.52454 -2.67638 -0.57262 2.73214 -1.46878 0.63498 -1.03054 1.05172 -3.12771 0.03787 2.44599 -2.37134 0.03678 -2.86927 0.27568 -1.61548 1.52947 0.78428 -2.35395 -2.68078 0.51612 2.40103 -0.68526 -0.01835 -3.10464 0.05800 -3.10551 -3.08689 0.03279 3.13071 1.03428 -1.05191 0.00921 -2.08723 2.10976 1.03901 -2.04837 -3.11059 0.08522 -0.96935 2.22646 0.05978 -3.06893 -3.13320 0.02128 -0.06785 3.07535 3.12586 -0.01413 -0.00736 3.14065 3.12141 -0.01375 0.01140 -3.14086 -3.13177 -0.00084 3.13981 0.03102 0.00893 -3.09986 -3.13689 -0.02822 -0.00178 3.10689 -2.72193 -0.59934 1.47565 0.45431 2.57690 -1.63130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001194 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.132886e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 1.7486 1.3469 1.3545 1.352 1.346 1.3423 1.3468 1.3482 1.3554 1.4498 1.2095 1.5027 1.5254 1.5176 1.5198 1.5492 1.478 1.0857 1.4812 1.0823 1.0936 1.0945 1.0879 1.0942 1.0938 1.093 1.3312 1.0827 1.506 1.5065 1.0887 1.0886 1.3924 1.3923 1.3866 1.3879 1.3916 1.3913 1.5026 1.0895 1.0902 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 116.0365 120.5072 116.4943 120.6348 114.9754 113.342 122.8127 116.9891 120.4879 112.2401 113.6462 123.9391 116.763 117.3171 115.2481 113.6554 109.6951 109.6289 112.979 107.7527 107.582 109.0529 110.1631 110.5282 111.966 108.0238 107.965 108.0658 124.2874 118.9521 116.7602 123.1196 110.1587 126.6427 122.985 113.7377 123.2667 110.9177 110.0558 103.8179 110.3686 111.3319 110.1782 107.2302 107.367 111.6277 106.6323 111.7959 111.89 120.9083 122.2185 116.8047 119.4459 118.9402 121.6099 119.97 118.7494 121.2805 118.7109 119.1885 122.0978 118.674 119.4933 121.8316 116.3648 121.6342 121.973 110.834 110.7244 109.726 109.4145 108.2463 107.8116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 34 35 33 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5.793183 6.419520 5.777759 7.461535 3.898811 2.414283 4.862019 5.748906 2.090417 2.546151 5.176783 5.187818 4.049921 5.255162 6.349811 5.246351 2.631543 5.520299 1.088743 6.185597 2.143945 3.416088 2.634070 4.019047 4.569219 4.852308 6.328402 5.970815 4.398426 5.289680 6.291716 4.648626 7.258554 6.356664 6.612439 5.470680 0.000000 5.737471 7.378896 6.398151 7.978710 2.758222 3.674247 5.614220 5.069391 2.010168 3.708621 5.732942 5.581695 4.333790 6.228971 6.672687 5.892615 3.234719 5.995150 1.088590 6.843531 2.155816 2.817345 3.296431 4.491227 4.155920 4.880431 6.367123 6.099031 4.255302 6.282651 7.289221 5.833356 7.689058 6.685526 6.652758 6.399955 1.785507 0.000000 4.951235 6.300462 4.129721 5.459523 4.907974 5.719708 3.850289 2.491331 6.909285 6.933234 8.880262 7.633053 7.781293 9.441585 10.080238 6.840626 7.078435 5.677338 6.341572 5.272196 4.858911 4.051005 4.559858 3.392297 2.677886 2.146929 1.089461 7.761589 8.025817 10.204865 10.023943 8.776229 10.678556 10.774650 9.891504 7.396293 6.937705 6.711667 0.000000 5.670393 5.893315 3.853781 5.561438 5.695986 4.928237 2.538600 3.820589 7.103743 6.697425 9.040170 7.924333 8.049188 9.319659 10.390805 6.935506 7.131719 5.881109 6.345725 5.183318 4.856096 4.537668 4.069031 2.702420 3.370211 2.146127 1.090203 8.271734 8.487877 10.049557 9.882309 8.499453 10.955934 11.033944 10.386793 7.249921 6.676369 6.856553 1.779066 0.000000 4.247135 4.697372 2.587019 3.939757 5.331473 5.249109 3.167662 3.297288 6.677486 6.161308 8.024524 6.759140 7.154407 8.422487 9.305045 5.717418 6.505649 4.517959 6.270538 3.776160 4.810699 4.297004 4.250829 3.000320 3.066368 2.136254 1.093734 6.980040 7.601958 9.271542 8.875320 7.705282 9.774289 10.065946 9.247483 6.116862 6.726235 6.900207 1.768998 1.764730 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:-.1963,1.4194,1.9086;-.4597,3.0812,-1.6453;1.2826,2.2301,-.6607;.2787,3.9473,.2077;1.0488,-2.2697,2.153;1.4305,-1.8536,-2.5431;3.2982,.0418,-2.2201;2.9117,-.3627,2.4721;-1.1661,-2.6261,.2519;-1.3822,-1.116,-1.4107;-4.0277,-.241,-.0058;-2.9121,.5316,.6396;-2.819,-1.01,.518;-4.2833,-.1245,-1.4972;-5.2981,-.4082,.8116;-1.9932,1.4011,-.1248;-1.7504,-1.5602,-.3476;-.8333,1.8593,.3408;.0549,-3.1109,-.3612;.0647,2.7809,-.4416;1.17,-2.1103,-.2035;1.5954,-1.7066,1.0594;1.7793,-1.4994,-1.2962;2.7511,-.5231,-1.1268;2.5609,-.7247,1.2216;3.1659,-.1036,.1335;4.1803,.9916,.3053;-3.0652,.8544,1.6648;-2.9517,-1.555,1.4436;-4.8458,-.9959,-1.8439;-4.8885,.765,-1.6982;-3.3676,-.0705,-2.0821;-5.9649,.4444,.6509;-5.8305,-1.3154,.5117;-5.0894,-.4759,1.8823;-2.2663,1.6973,-1.1297;-.1159,-3.3249,-1.415;.2695,-4.0313,.179;4.686,.9041,1.2663;4.9185,.963,-.4965;3.6828,1.9648,.2675; 0.2273577 0.1596233 0.1323336 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= 704 704 704 704 704 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= 1.04D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 7.06D-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= 703 703 703 703 703 MxSgAt= 41 MxSgA2= 41. 1 -1.07328516e+00 -5.90919347e-01 4.90603077e-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 0.003061798 0.001870209 0.013843784 -0.003065662 -0.002302424 -0.014063527 0.017040725 0.003363972 0.000201598 -0.007622422 0.014167328 0.003439027 -0.004715233 -0.005290645 0.010424155 0.002530939 -0.005845468 -0.009653284 0.004344958 0.005347807 -0.009473244 -0.002767775 0.005988375 0.010237498 -0.001192354 -0.007483842 0.012341416 0.003427507 0.005866692 -0.013748457 -0.004537818 -0.002973398 -0.003166950 -0.005289900 0.007461002 0.000302481 0.006151709 -0.004965071 0.006594566 0.000874847 -0.000594105 -0.004374477 -0.002704953 -0.002009160 0.002470222 -0.003571013 -0.001540549 -0.003764333 -0.010684713 -0.002677243 0.002080862 -0.001811518 -0.002041598 -0.003698777 0.012893275 -0.002000846 -0.002585485 -0.004297262 -0.009772616 0.004440704 -0.000322648 -0.003277225 -0.000388924 0.002730682 0.002522866 -0.004210389 -0.000594339 0.002040663 0.004361629 -0.002339905 -0.002169856 0.004441159 0.001610756 -0.002600223 -0.005098715 0.000798250 0.004131580 0.000310739 0.001458187 0.003734524 -0.000022737 0.000569168 0.000440911 0.000324083 0.001492017 0.000148296 -0.000474384 0.000365047 -0.002084692 0.000001370 -0.002011613 0.000597911 -0.000659502 0.002079524 0.001131258 0.000759504 -0.001722659 0.000658447 -0.001285518 0.000559032 -0.002024698 -0.000589385 0.000122617 0.000661616 0.001621190 0.001234618 0.000999267 -0.000766575 -0.001579233 0.001473048 -0.001585436 -0.000847991 -0.000056032 0.001675367 -0.000435541 -0.000688269 0.002760341 0.001133671 -0.000887273 -0.002538590 -0.002364775 0.000679462 -0.000483004 0.017040725 0.004938424 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1966.25379965580 -1966.25380517017 -0.000005514370 -1966.25380508454 0.000000085627 -1966.25380525155 -0.000000167010 -1966.25380525553 -0.000000003975 -1966.25380525806 -0.000000002530 -1966.25380525812 -0.000000000068 -1966.25380525813 -0.000000000005 -1966.25380525815 -0.000000000020 -1966.25380525808 0.000000000073 -1966.25380526 10 1.960021431247e+03 -1.074282872105e+04 3.764988278881e+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) PT270913.400S 2023-05-13T03:27:42.000 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 0.127117 -0.118967 -0.020266 -0.065651 -0.154810 -0.184059 -0.171961 -0.160379 0.081947 -0.168979 -0.159995 0.055073 0.051384 -0.610759 -0.194441 -0.001666 -0.409756 -0.437408 -0.419002 0.398843 1.188569 -0.067954 -0.663256 -0.657098 -0.262417 0.984219 -0.273776 0.185281 0.174651 0.147810 0.149815 0.160993 0.153778 0.154529 0.136792 0.169906 0.181075 0.188244 0.163130 0.161367 0.188078 -0.00000 -101.57816 -24.72921 -24.72413 -24.72312 -24.71345 -24.71122 -24.71030 -24.70879 -19.18453 -19.12641 -10.44936 -10.31943 -10.28743 -10.28741 -10.28328 -10.28209 -10.26631 -10.25922 -10.22359 -10.22220 -10.22158 -10.22082 -10.22013 -10.21466 -10.18683 -10.18472 -10.17684 -9.49286 -7.25760 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2.72804 2.73146 2.74456 2.74868 2.76339 2.78088 2.78654 2.80251 2.81568 2.83772 2.84721 2.86356 2.88482 2.89303 2.90044 2.90853 2.92146 2.93817 2.94626 2.94937 2.95671 2.97096 2.99911 3.00319 3.00960 3.01681 3.05083 3.06886 3.07718 3.09289 3.09683 3.10701 3.14106 3.15581 3.16514 3.18142 3.19155 3.20019 3.20685 3.23156 3.24326 3.26745 3.28268 3.35982 3.39050 3.43664 3.44363 3.46818 3.53303 3.58173 3.60246 3.61441 3.63719 3.68283 3.70365 3.73037 3.73705 3.74199 3.75497 3.76642 3.77029 3.77146 3.77438 3.77674 3.78046 3.78493 3.78849 3.79771 3.80304 3.80343 3.80668 3.82395 3.82685 3.83455 3.84800 3.85562 3.90347 3.91631 3.91976 3.92708 3.94331 3.95202 3.99327 3.99745 4.00451 4.01100 4.02297 4.02946 4.05794 4.10788 4.13222 4.14522 4.15952 4.16608 4.19086 4.19370 4.19641 4.28574 4.37720 4.52299 4.55426 4.69838 4.80455 4.82652 4.89594 4.93149 4.93825 4.95796 4.97036 5.08921 5.16983 5.32324 5.39723 5.64827 5.90193 6.31873 6.33846 6.35475 6.36034 6.36970 6.38150 6.39776 6.40245 6.41371 6.42036 6.43704 6.45164 6.49685 6.51276 6.54621 6.61687 6.74372 6.75124 6.77916 6.83909 6.84647 9.87117 23.45730 23.50079 23.64380 23.80029 23.83284 23.83423 23.84917 23.88463 23.91311 23.93751 23.96758 23.97950 23.98769 24.00181 24.04379 24.11655 24.21085 26.24427 26.25426 26.73897 49.92071 50.03596 66.75209 66.76533 66.80289 66.81257 66.81888 66.83155 66.86476 215.88219 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 0.123288 -0.116559 -0.024522 -0.069093 -0.165837 -0.174415 -0.173015 -0.168200 0.056052 -0.178124 -0.130225 0.003527 0.011115 -0.609302 -0.183522 0.066097 -0.376963 -0.372479 -0.471151 0.314586 1.279823 -0.151913 -0.597177 -0.587950 -0.365414 1.028068 -0.303854 0.185242 0.176382 0.148074 0.150346 0.162634 0.155472 0.156145 0.137997 0.176021 0.182719 0.189115 0.161497 0.165204 0.190310 -0.00000 -1.16848139e+00 -5.42872380e-01 4.38308421e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9700 -1.3798 1.1141 3.4592 -139.7606 -160.2585 -172.5859 -0.2601 -0.3319 1.6912 17.7744 -2.7235 -15.0509 -0.2601 -0.3319 1.6912 13.7545 -27.8105 -0.1139 20.2563 18.4880 6.3399 -10.3103 18.9585 -13.5301 3.8690 -5889.0695 -3161.5038 -1760.2926 68.3477 14.7407 -11.3651 -5.5591 -14.3499 -32.2769 -1556.7109 -1370.2039 -840.6735 -9.4586 6.7716 18.7035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1966.2538053 1.802E-9 6.415E-6 7.7132842,3.1416089,-10.8548931,7.0614055,3.0828643,0.8300457 C01 [X(C17H14Cl1F7O2)] -0.7449546 -1.0648985 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Gaussian 16 GINC-DEPAZ17 VALENTIN Optimization Tefluthrin-cis/ CONF4 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:-1.3972,1.1719,1.3846;-1.6254,1.8882,-2.475;-.0161,2.3603,-1.0905;-1.9762,3.2515,-.8175;1.5563,-1.0088,2.7037;2.8125,-1.0537,-1.8562;3.1829,1.6,-1.7768;1.9175,1.6507,2.7757;.4618,-2.8404,.6802;-.1204,-1.9751,-1.3207;-3.0637,-2.6537,-.5364;-2.759,-1.2977,.0351;-1.8094,-2.4891,.316;-2.9568,-2.9022,-2.0297;-4.191,-3.4301,.1241;-2.3103,-.1607,-.7959;-.4378,-2.4102,-.2377;-1.7528,.9473,-.3127;1.8557,-2.5873,.3723;-1.3447,2.1113,-1.1768;2.1576,-1.1122,.4188;1.9585,-.3778,1.5849;2.5835,-.4059,-.703;2.7813,.9671,-.6579;2.1501,.9951,1.6208;2.5659,1.7076,.5004;2.732,3.2008,.5236;-3.3156,-.9987,.9181;-1.8492,-2.8837,1.323;-2.8411,-3.9732,-2.2177;-3.8766,-2.5741,-2.5238;-2.1088,-2.3951,-2.485;-5.1499,-3.1625,-.3301;-4.0434,-4.5061,-.0061;-4.2563,-3.2242,1.1955;-2.4381,-.2138,-1.8697;2.1014,-2.9937,-.6074;2.3956,-3.1266,1.1487;2.942,3.5517,1.5334;3.538,3.5097,-.1423;1.8112,3.6801,.1791; Optimization Tefluthrin-cis/ CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Tefluthrin-cis/gaussian/gas/CONF4/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 1.7486 1.3469 1.3545 1.352 1.346 1.3423 1.3468 1.3482 1.3554 1.4498 1.2095 1.5027 1.5254 1.5176 1.5198 1.5492 1.478 1.0857 1.4812 1.0823 1.0936 1.0945 1.0879 1.0942 1.0938 1.093 1.3312 1.0827 1.506 1.5065 1.0887 1.0886 1.3924 1.3923 1.3866 1.3879 1.3916 1.3913 1.5026 1.0895 1.0902 1.0937 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 41 116.0365 120.5072 116.4943 120.6348 114.9754 113.342 122.8127 116.9891 120.4879 112.2401 113.6462 123.9391 116.763 117.3171 115.2481 113.6554 109.6951 109.6289 112.979 107.7527 107.582 109.0529 110.1631 110.5282 111.966 108.0238 107.965 108.0658 124.2874 118.9521 116.7602 123.1196 110.1587 126.6427 122.985 113.7377 123.2667 110.9177 110.0558 103.8179 110.3686 111.3319 110.1782 107.2302 107.367 111.6277 106.6323 111.7959 111.89 120.9083 122.2185 116.8047 119.4459 118.9402 121.6099 119.97 118.7494 121.2805 118.7109 119.1885 122.0978 118.674 119.4933 121.8316 116.3648 121.6342 121.973 110.834 110.7244 109.726 109.4145 108.2463 107.8116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8.0511 -168.908 68.0556 -54.3703 -172.2713 -1.761 147.9998 -145.6176 4.1432 6.8138 -144.9554 148.427 -3.3422 158.8746 -82.9935 38.856 85.9683 -155.8998 -34.0503 -56.2194 61.9125 -176.238 87.3431 -153.352 -32.8156 156.5337 -84.1613 36.375 -59.0526 60.2524 -179.2112 2.1676 140.145 -135.8714 2.106 -164.3934 15.8021 -92.5583 87.6372 44.9404 -134.8641 -153.5945 29.5797 137.5703 -39.2554 -1.0524 -177.8781 3.3261 -177.935 -176.8655 1.8734 179.3819 59.2675 -60.2633 0.5375 -119.5769 120.8923 59.511 -117.3795 -178.245 4.8645 -55.5612 127.5483 3.4291 -175.8325 -179.5181 1.2203 -3.8891 176.2014 179.0999 -0.8097 -0.4226 179.9467 178.8427 -0.7881 0.653 -179.9619 -179.4364 -0.0513 179.8981 1.7853 0.5158 -177.597 -179.7322 -1.6263 -0.1044 178.0015 -155.9248 -34.3076 84.5807 26.0685 147.6857 -93.4261 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00152 0.00207 0.00267 0.00313 0.00484 0.00587 0.01031 0.01477 0.01824 0.01913 0.01924 0.02009 0.02045 0.02159 0.02229 0.02324 0.02712 0.02801 0.02853 0.02943 0.03138 0.03234 0.03365 0.03919 0.04025 0.04472 0.04585 0.04618 0.04736 0.05153 0.05608 0.05694 0.05849 0.06328 0.06779 0.08330 0.08796 0.09891 0.10191 0.12106 0.12168 0.12245 0.12402 0.12576 0.12824 0.13825 0.14473 0.14610 0.14834 0.14938 0.15097 0.15647 0.15850 0.16064 0.17282 0.17499 0.17883 0.18124 0.18307 0.18385 0.18901 0.19540 0.20165 0.21675 0.21804 0.22118 0.22319 0.22751 0.22912 0.23341 0.23492 0.23964 0.25250 0.25978 0.26300 0.27401 0.29766 0.29957 0.30290 0.31570 0.31691 0.32509 0.32920 0.33074 0.33262 0.33309 0.33478 0.33525 0.33656 0.33869 0.34117 0.34244 0.34624 0.34870 0.34960 0.35069 0.35343 0.35591 0.35674 0.35704 0.36176 0.39107 0.39570 0.41217 0.42334 0.42806 0.43439 0.45845 0.47354 0.47783 0.48121 0.50817 0.52930 0.62300 0.84195 1.11806 Angle between quadratic step and forces= 79.81 degrees. 1 2 0.00027046 0.00000005 0.00000003 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 3.30434 2.54520 2.55972 2.55490 2.54366 2.53665 2.54508 2.54778 2.56125 2.73969 2.28564 2.83968 2.88257 2.86787 2.87204 2.92760 2.79311 2.05166 2.79904 2.04533 2.06660 2.06827 2.05577 2.06776 2.06707 2.06543 2.51557 2.04593 2.84593 2.84679 2.05743 2.05714 2.63121 2.63113 2.62034 2.62274 2.62967 2.62922 2.83956 2.05878 2.06019 2.06686 2.02522 2.10325 2.03321 2.10547 2.00670 1.97819 2.14349 2.04185 2.10291 1.95896 1.98350 2.16315 2.03790 2.04757 2.01146 1.98366 1.91454 1.91339 1.97186 1.88064 1.87766 1.90333 1.92271 1.92908 1.95417 1.88537 1.88435 1.88610 2.16922 2.07611 2.03785 2.14884 1.92263 2.21033 2.14649 1.98510 2.15141 1.93588 1.92084 1.81196 1.92630 1.94311 1.92297 1.87152 1.87391 1.94827 1.86108 1.95121 1.95285 2.11025 2.13311 2.03863 2.08472 2.07590 2.12249 2.09387 2.07257 2.11674 2.07190 2.08023 2.13101 2.07125 2.08555 2.12636 2.03095 2.12292 2.12883 1.93442 1.93251 1.91508 1.90964 1.88925 1.88167 0.14052 -2.94800 1.18779 -0.94894 -3.00670 -0.03073 2.58308 -2.54151 0.07231 0.11892 -2.52995 2.59054 -0.05833 2.77289 -1.44851 0.67816 1.50043 -2.72097 -0.59429 -0.98121 1.08058 -3.07593 1.52442 -2.67650 -0.57274 2.73203 -1.46889 0.63486 -1.03066 1.05160 -3.12783 0.03783 2.44599 -2.37140 0.03676 -2.86921 0.27580 -1.61545 1.52956 0.78436 -2.35382 -2.68073 0.51626 2.40106 -0.68514 -0.01837 -3.10456 0.05805 -3.10555 -3.08688 0.03270 3.13080 1.03441 -1.05179 0.00938 -2.08701 2.10997 1.03866 -2.04866 -3.11096 0.08490 -0.96973 2.22614 0.05985 -3.06886 -3.13318 0.02130 -0.06788 3.07529 3.12588 -0.01413 -0.00738 3.14066 3.12139 -0.01375 0.01140 -3.14093 -3.13176 -0.00090 3.13981 0.03116 0.00900 -3.09965 -3.13692 -0.02838 -0.00182 3.10671 -2.72140 -0.59878 1.47621 0.45498 2.57760 -1.63059 0.00000 0.00000 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00010 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00005 0.00003 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00006 -0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00003 0.00002 0.00008 -0.00001 -0.00003 0.00003 -0.00007 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00004 -0.00005 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00003 -0.00000 -0.00001 0.00008 -0.00001 -0.00002 -0.00003 0.00007 0.00002 -0.00011 -0.00020 -0.00017 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00009 0.00004 -0.00006 0.00034 0.00034 0.00032 0.00036 0.00036 0.00034 0.00033 0.00034 0.00032 0.00016 0.00016 0.00016 0.00017 0.00017 0.00017 0.00019 0.00019 0.00020 0.00008 0.00002 0.00008 0.00002 0.00004 0.00004 0.00005 0.00005 0.00004 0.00003 -0.00011 -0.00017 -0.00010 -0.00016 -0.00002 -0.00008 -0.00009 -0.00000 -0.00009 0.00000 -0.00004 -0.00011 -0.00009 -0.00013 -0.00019 -0.00017 0.00035 0.00021 0.00042 0.00028 0.00038 0.00024 -0.00015 -0.00015 -0.00002 -0.00002 0.00011 0.00013 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00006 0.00000 0.00004 -0.00001 -0.00012 -0.00004 -0.00015 0.00003 0.00013 0.00002 0.00013 -0.00051 -0.00054 -0.00053 -0.00063 -0.00066 -0.00065 0.00002 0.00000 -0.00010 0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00005 0.00003 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00006 -0.00002 -0.00004 -0.00003 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00003 0.00002 0.00008 -0.00001 -0.00003 0.00003 -0.00007 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00004 -0.00005 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00003 -0.00000 -0.00001 0.00008 -0.00001 -0.00002 -0.00003 0.00007 0.00002 -0.00011 -0.00020 -0.00017 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00009 0.00004 -0.00006 0.00034 0.00034 0.00032 0.00036 0.00036 0.00034 0.00033 0.00034 0.00032 0.00016 0.00016 0.00016 0.00017 0.00017 0.00017 0.00019 0.00019 0.00020 0.00008 0.00002 0.00008 0.00002 0.00004 0.00004 0.00005 0.00005 0.00004 0.00003 -0.00011 -0.00017 -0.00010 -0.00016 -0.00002 -0.00008 -0.00009 -0.00000 -0.00009 0.00000 -0.00004 -0.00011 -0.00009 -0.00013 -0.00019 -0.00017 0.00035 0.00021 0.00042 0.00028 0.00038 0.00024 -0.00015 -0.00015 -0.00002 -0.00002 0.00011 0.00013 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00006 0.00000 0.00004 -0.00001 -0.00012 -0.00004 -0.00015 0.00003 0.00013 0.00002 0.00013 -0.00051 -0.00054 -0.00053 -0.00063 -0.00066 -0.00065 3.30435 2.54521 2.55962 2.55496 2.54365 2.53662 2.54506 2.54778 2.56125 2.73969 2.28564 2.83967 2.88259 2.86786 2.87204 2.92761 2.79309 2.05167 2.79905 2.04532 2.06660 2.06828 2.05577 2.06776 2.06707 2.06544 2.51558 2.04594 2.84600 2.84678 2.05744 2.05714 2.63122 2.63114 2.62036 2.62275 2.62969 2.62922 2.83955 2.05879 2.06020 2.06686 2.02523 2.10320 2.03323 2.10548 2.00670 1.97821 2.14349 2.04183 2.10292 1.95893 1.98352 2.16320 2.03787 2.04753 2.01143 1.98367 1.91456 1.91341 1.97184 1.88062 1.87767 1.90331 1.92272 1.92909 1.95418 1.88536 1.88433 1.88610 2.16925 2.07608 2.03785 2.14884 1.92263 2.21033 2.14645 1.98512 2.15143 1.93596 1.92083 1.81193 1.92633 1.94304 1.92296 1.87154 1.87389 1.94829 1.86107 1.95125 1.95280 2.11020 2.13315 2.03864 2.08471 2.07591 2.12250 2.09388 2.07258 2.11672 2.07191 2.08022 2.13101 2.07126 2.08557 2.12634 2.03097 2.12288 2.12886 1.93441 1.93249 1.91516 1.90963 1.88923 1.88164 0.14059 -2.94798 1.18769 -0.94914 -3.00687 -0.03075 2.58309 -2.54151 0.07232 0.11894 -2.53004 2.59058 -0.05839 2.77322 -1.44817 0.67848 1.50079 -2.72060 -0.59395 -0.98088 1.08092 -3.07562 1.52458 -2.67634 -0.57258 2.73220 -1.46873 0.63504 -1.03047 1.05180 -3.12763 0.03792 2.44601 -2.37132 0.03678 -2.86916 0.27584 -1.61539 1.52961 0.78439 -2.35379 -2.68084 0.51610 2.40096 -0.68529 -0.01839 -3.10464 0.05796 -3.10555 -3.08698 0.03270 3.13076 1.03430 -1.05188 0.00925 -2.08720 2.10979 1.03902 -2.04845 -3.11054 0.08518 -0.96934 2.22638 0.05970 -3.06901 -3.13320 0.02128 -0.06777 3.07542 3.12586 -0.01414 -0.00737 3.14067 3.12140 -0.01374 0.01142 -3.14087 -3.13175 -0.00086 3.13981 0.03104 0.00896 -3.09981 -3.13689 -0.02825 -0.00180 3.10684 -2.72191 -0.59932 1.47568 0.45435 2.57694 -1.63124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001418 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.258406e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 1.7486 1.3469 1.3545 1.352 1.346 1.3423 1.3468 1.3482 1.3554 1.4498 1.2095 1.5027 1.5254 1.5176 1.5198 1.5492 1.478 1.0857 1.4812 1.0823 1.0936 1.0945 1.0879 1.0942 1.0938 1.093 1.3312 1.0827 1.506 1.5065 1.0887 1.0886 1.3924 1.3923 1.3866 1.3879 1.3916 1.3913 1.5026 1.0895 1.0902 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 116.0365 120.5072 116.4943 120.6348 114.9754 113.342 122.8127 116.9891 120.4879 112.2401 113.6462 123.9391 116.763 117.3171 115.2481 113.6554 109.6951 109.6289 112.979 107.7527 107.582 109.0529 110.1631 110.5282 111.966 108.0238 107.965 108.0658 124.2874 118.9521 116.7602 123.1196 110.1587 126.6427 122.985 113.7377 123.2667 110.9177 110.0558 103.8179 110.3686 111.3319 110.1782 107.2302 107.367 111.6277 106.6323 111.7959 111.89 120.9083 122.2185 116.8047 119.4459 118.9402 121.6099 119.97 118.7494 121.2805 118.7109 119.1885 122.0978 118.674 119.4933 121.8316 116.3648 121.6342 121.973 110.834 110.7244 109.726 109.4145 108.2463 107.8116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8.0511 -168.908 68.0556 -54.3703 -172.2713 -1.761 147.9998 -145.6176 4.1432 6.8138 -144.9554 148.427 -3.3422 158.8746 -82.9935 38.856 85.9683 -155.8998 -34.0503 -56.2194 61.9125 -176.238 87.3431 -153.352 -32.8156 156.5337 -84.1613 36.375 -59.0526 60.2524 -179.2112 2.1676 140.145 -135.8714 2.106 -164.3934 15.8021 -92.5583 87.6372 44.9404 -134.8641 -153.5945 29.5797 137.5703 -39.2554 -1.0524 -177.8781 3.3261 -177.935 -176.8655 1.8734 179.3819 59.2675 -60.2633 0.5375 -119.5769 120.8923 59.511 -117.3795 -178.245 4.8645 -55.5612 127.5483 3.4291 -175.8325 -179.5181 1.2203 -3.8891 176.2014 179.0999 -0.8097 -0.4226 179.9467 178.8427 -0.7881 0.653 -179.9619 -179.4364 -0.0513 179.8981 1.7853 0.5158 -177.597 -179.7322 -1.6263 -0.1044 178.0015 -155.9248 -34.3076 84.5807 26.0685 147.6857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 686 A 686 1101 713 106 106 3051.6183113369 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 -0.0531056725 0.000000 3.932140 0.000000 3.073408 2.174776 0.000000 3.083730 2.174630 2.170496 0.000000 3.901174 6.733179 5.312213 6.559644 0.000000 5.759964 5.360235 4.499112 6.522666 4.729996 0.000000 5.581720 4.867265 3.358973 5.501343 5.433920 2.680557 0.000000 3.626596 6.338694 4.380639 5.534947 2.684908 5.437730 4.725419 0.000000 4.477826 6.055754 5.514643 6.730479 2.940611 3.892483 5.758369 5.165292 0.000000 4.341910 4.303815 4.342770 5.569110 4.465524 3.120547 4.888934 5.837814 2.256394 0.000000 4.593705 5.143556 5.893642 6.011089 5.877756 6.231476 7.658507 7.369533 3.734192 3.120630 0.000000 3.126419 4.211396 4.708671 4.694153 5.082061 5.888816 6.854669 6.170441 3.629083 3.042889 1.502693 0.000000 3.835925 5.194620 5.358196 5.853796 4.384102 5.304736 6.784049 6.089150 2.326925 2.407334 1.525392 1.549221 0.000000 5.539601 4.991873 6.101089 6.348121 6.808655 6.060651 7.617703 8.220655 4.362828 3.067089 1.517609 2.622327 2.643707 0.000000 5.529211 6.451548 7.241119 7.101827 6.748946 7.656207 9.126335 8.376119 4.722887 4.557823 1.519816 2.570133 2.567952 2.537857 0.000000 2.713677 2.736182 3.421343 3.428637 5.283664 5.306955 5.851266 5.823401 4.128459 2.891825 2.617226 1.478049 2.628351 3.074992 3.882317 0.000000 4.047672 4.989251 4.864457 5.895617 3.819985 3.876119 5.617887 5.578454 1.355356 1.209511 2.653982 2.588461 1.481186 3.130245 3.906053 2.979561 0.000000 1.748579 2.361632 2.370172 2.369424 4.886257 5.218052 5.189522 4.848124 4.498608 3.495899 3.838712 2.484653 3.493860 4.383621 5.029645 1.331183 3.606639 0.000000 5.073297 6.344761 5.488389 7.084634 2.831423 2.869422 4.890179 4.872481 1.449784 2.673228 5.003080 4.803447 3.666883 5.387856 6.110219 4.960705 2.379892 5.097505 0.000000 2.728681 1.346864 1.354547 1.351996 5.762790 5.268888 4.595795 5.145556 5.588551 4.268332 5.105900 3.884601 4.858764 5.334901 6.364018 2.497894 4.706241 1.506004 5.892371 0.000000 4.334308 5.629121 4.365830 6.136653 2.365007 2.368069 3.637005 3.639517 2.435324 2.993261 5.527212 4.935043 4.200376 5.946061 6.764896 4.726739 2.975224 4.479670 1.506456 5.020230 0.000000 3.701748 5.870462 4.307430 5.867385 1.346046 3.609285 4.088028 2.352554 3.020448 3.913539 5.907806 5.050122 4.501655 6.602875 7.019057 4.892648 3.632499 4.373882 2.522497 4.973347 1.392374 0.000000 4.763746 5.110507 3.815685 5.846420 3.608950 1.342339 2.352874 4.095665 3.513066 3.186695 6.080350 5.466477 4.967397 6.219792 7.464793 4.900728 3.655416 4.559243 2.538611 4.689517 1.392333 2.371869 0.000000 4.655509 4.854807 3.154901 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0.2273577 0.1596233 0.1323336 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= 1.04D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 7.06D-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= 704 703 703 704 704 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25380525817 -1966.25380525831 -0.000000000135 -1966.25380526 2 1.960021431304e+03 -1.074282872075e+04 3.764988278526e+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. 12723 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= 780000000 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 77.26% of shell-pairs survive, threshold= 0.20 IRatSp=77. 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= 2.03D+02 6.08D+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= 7.43D+01 1.99D+00. 123 vectors produced by pass 2 Test12= 6.14D-14 1.00D-09 XBig12= 9.64D-01 1.05D-01. 123 vectors produced by pass 3 Test12= 6.14D-14 1.00D-09 XBig12= 4.94D-03 5.29D-03. 123 vectors produced by pass 4 Test12= 6.14D-14 1.00D-09 XBig12= 1.98D-05 5.97D-04. 115 vectors produced by pass 5 Test12= 6.14D-14 1.00D-09 XBig12= 3.43D-08 1.44D-05. 61 vectors produced by pass 6 Test12= 6.14D-14 1.00D-09 XBig12= 5.39D-11 5.12D-07. 3 vectors produced by pass 7 Test12= 6.14D-14 1.00D-09 XBig12= 8.70D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 794 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.396 28.692 198.343 7.338 1.138 196.090 321.150 49.302 302.739 13.711 -6.485 345.297 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT132562S 2023-05-13T04:59:48.000 -101.57816 -24.72921 -24.72413 -24.72312 -24.71345 -24.71122 -24.71030 -24.70879 -19.18453 -19.12641 -10.44936 -10.31943 -10.28743 -10.28741 -10.28328 -10.28209 -10.26631 -10.25922 -10.22359 -10.22220 -10.22158 -10.22082 -10.22013 -10.21466 -10.18683 -10.18472 -10.17684 -9.49286 -7.25760 -7.24762 -7.24717 -1.33301 -1.25955 -1.25748 -1.24665 -1.24539 -1.24329 -1.24136 -1.12582 -1.03971 -0.92128 -0.90739 -0.90116 -0.82935 -0.80343 -0.77729 -0.77626 -0.76061 -0.73857 -0.71578 -0.71137 -0.67202 -0.65929 -0.65020 -0.63488 -0.61400 -0.61134 -0.59589 -0.58667 -0.57385 -0.57173 -0.56358 -0.55660 -0.54427 -0.53253 -0.52236 -0.51614 -0.50428 -0.49881 -0.49410 -0.48971 -0.48822 -0.48542 -0.47805 -0.47262 -0.46949 -0.46314 -0.46022 -0.45297 -0.45014 -0.44661 -0.44570 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1.93813 1.95364 1.97397 1.98367 1.98620 1.99224 2.00704 2.02690 2.03445 2.05423 2.06292 2.08731 2.09319 2.10399 2.11280 2.12354 2.12928 2.13197 2.14413 2.16118 2.16831 2.17740 2.18498 2.19680 2.19823 2.21795 2.22525 2.24238 2.25256 2.25315 2.26291 2.27183 2.29648 2.32665 2.37324 2.37463 2.39594 2.40095 2.40704 2.41332 2.42060 2.42727 2.44153 2.44897 2.48438 2.49111 2.50185 2.50347 2.50603 2.52733 2.53311 2.54243 2.54732 2.56004 2.58088 2.59931 2.61723 2.62940 2.63307 2.63953 2.65696 2.66798 2.68284 2.70802 2.71878 2.72804 2.73146 2.74456 2.74868 2.76339 2.78088 2.78654 2.80251 2.81568 2.83772 2.84721 2.86356 2.88482 2.89303 2.90044 2.90853 2.92146 2.93817 2.94626 2.94937 2.95671 2.97096 2.99911 3.00319 3.00960 3.01681 3.05083 3.06886 3.07718 3.09289 3.09683 3.10701 3.14106 3.15581 3.16514 3.18142 3.19155 3.20019 3.20685 3.23156 3.24326 3.26745 3.28268 3.35982 3.39050 3.43664 3.44363 3.46818 3.53303 3.58173 3.60246 3.61441 3.63719 3.68283 3.70365 3.73037 3.73705 3.74199 3.75497 3.76642 3.77029 3.77146 3.77438 3.77674 3.78046 3.78493 3.78849 3.79771 3.80304 3.80343 3.80668 3.82395 3.82685 3.83455 3.84800 3.85562 3.90347 3.91631 3.91976 3.92708 3.94331 3.95202 3.99327 3.99745 4.00451 4.01100 4.02297 4.02946 4.05794 4.10788 4.13222 4.14522 4.15952 4.16608 4.19086 4.19370 4.19641 4.28574 4.37720 4.52299 4.55426 4.69838 4.80455 4.82652 4.89594 4.93149 4.93825 4.95796 4.97036 5.08921 5.16983 5.32324 5.39723 5.64827 5.90193 6.31873 6.33846 6.35475 6.36034 6.36970 6.38150 6.39776 6.40245 6.41371 6.42036 6.43704 6.45164 6.49685 6.51276 6.54621 6.61687 6.74372 6.75124 6.77916 6.83909 6.84647 9.87117 23.45730 23.50079 23.64380 23.80029 23.83284 23.83423 23.84917 23.88463 23.91311 23.93751 23.96758 23.97950 23.98769 24.00181 24.04379 24.11655 24.21085 26.24427 26.25426 26.73897 49.92071 50.03596 66.75209 66.76533 66.80289 66.81257 66.81888 66.83155 66.86476 215.88219 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 0.123288 -0.116559 -0.024522 -0.069093 -0.165837 -0.174415 -0.173015 -0.168200 0.056052 -0.178124 -0.130225 0.003527 0.011115 -0.609302 -0.183522 0.066097 -0.376963 -0.372479 -0.471151 0.314586 1.279823 -0.151913 -0.597177 -0.587950 -0.365414 1.028068 -0.303854 0.185242 0.176382 0.148074 0.150346 0.162634 0.155472 0.156145 0.137997 0.176021 0.182719 0.189115 0.161497 0.165204 0.190310 -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 0.123288 -0.116559 -0.024522 -0.069093 -0.165837 -0.174415 -0.173015 -0.168200 0.056052 -0.178124 -0.130225 0.188769 0.187497 -0.148247 0.266092 0.242118 -0.376963 -0.372479 -0.099318 0.314586 1.279823 -0.151913 -0.597177 -0.587950 -0.365414 1.028068 0.213158 -0.00000 -1.16848133e+00 -5.42872314e-01 4.38308540e-01 2.44395529e+02 2.86922727e+01 1.98343114e+02 7.33774568e+00 1.13849206e+00 1.96090180e+02 -2.4251 -0.0014 -0.0007 0.0006 3.2042 4.6112 14.7248 23.8057 32.0326 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 14.7226 23.7909 32.0316 39.9030 48.8097 53.1437 58.4017 70.5736 87.4741 102.0800 129.0810 138.4373 150.0352 163.1887 177.5202 191.1968 200.6706 212.9304 228.1495 240.9643 259.9548 268.5326 283.7616 292.9450 299.2065 312.3950 318.0254 330.4853 347.4547 357.1014 371.6337 390.3672 406.9556 418.6492 451.6725 453.0358 473.4132 486.4901 508.5499 533.9584 555.7727 570.7166 594.1966 622.9948 645.6984 660.6521 681.4088 686.4310 711.7131 723.1612 739.2229 763.4211 807.4650 828.8314 858.1342 888.9726 904.3490 932.9259 942.8483 951.6746 970.3214 983.1061 1011.9555 1025.3712 1048.6686 1057.9116 1078.0931 1090.4124 1103.4138 1105.9986 1112.0528 1132.4243 1136.4520 1149.0636 1165.8246 1193.6782 1242.5992 1272.1144 1288.7998 1297.4977 1321.0884 1337.7546 1340.6256 1383.7948 1404.0576 1412.0267 1417.2291 1428.4042 1430.3994 1451.5289 1479.4572 1486.2241 1488.4962 1490.2755 1494.1827 1501.3917 1513.4339 1517.7851 1522.6930 1636.0566 1683.7616 1702.6267 1771.4991 3019.3290 3027.7375 3043.6299 3079.6402 3084.2085 3091.7187 3092.2179 3106.2918 3133.8979 3137.6210 3143.3165 3147.5601 3178.1495 3195.9841 8.9432 12.7477 9.2703 9.4890 4.0376 5.5816 1.6371 5.9365 5.1393 6.2943 9.5094 6.0888 4.4829 4.7529 3.9542 3.2252 7.7194 5.8254 1.3842 5.1637 6.0519 1.4816 3.1361 6.9410 5.5551 14.4026 3.7342 4.7224 7.6817 4.6901 13.9158 3.1884 5.0876 12.0900 6.2830 6.2560 4.2408 8.4950 5.1479 5.5845 7.2740 6.9610 6.8037 7.4226 6.3709 6.1829 11.8547 4.4520 4.6178 9.2968 6.6578 5.3536 6.0022 3.5229 3.1846 1.9706 3.5838 3.3721 4.3413 5.5560 1.8185 1.3623 2.7495 1.5337 2.0624 1.5081 1.9467 2.4351 1.9192 5.4000 4.6398 4.2513 5.9273 1.8545 3.8402 3.1042 1.9414 7.1586 3.3802 2.0539 1.3530 2.6286 2.1904 1.5042 2.0556 1.6624 1.2823 2.0490 1.3276 1.9701 1.4626 1.1909 1.0539 1.1970 1.0624 3.7222 1.1563 2.6993 1.0653 7.9980 11.6763 8.0235 11.1139 1.0351 1.0405 1.0391 1.1015 1.1015 1.1021 1.0574 1.0958 1.0873 1.1038 1.0966 1.1104 1.0895 1.0885 0.0011 0.0043 0.0056 0.0089 0.0057 0.0093 0.0033 0.0174 0.0232 0.0386 0.0934 0.0688 0.0595 0.0746 0.0734 0.0695 0.1831 0.1556 0.0424 0.1767 0.2410 0.0629 0.1488 0.3509 0.2930 0.8281 0.2225 0.3039 0.5464 0.3524 1.1324 0.2863 0.4964 1.2485 0.7552 0.7565 0.5600 1.1846 0.7844 0.9381 1.3238 1.3359 1.4153 1.6974 1.5650 1.5900 3.2431 1.2359 1.3781 2.8645 2.1435 1.8383 2.3057 1.4259 1.3817 0.9176 1.7269 1.7292 2.2738 2.9648 1.0088 0.7758 1.6590 0.9501 1.3363 0.9944 1.3331 1.7059 1.3767 3.8918 3.3806 3.2121 4.5103 1.4426 3.0752 2.6060 1.7662 6.8254 3.3079 2.0373 1.3913 2.7716 2.3194 1.6971 2.3876 1.9529 1.5175 2.4632 1.6004 2.4456 1.8862 1.5499 1.3758 1.5663 1.3974 4.9435 1.5604 3.6637 1.4553 12.6133 19.5037 13.7042 20.5493 5.5597 5.6197 5.6714 6.1548 6.1732 6.2070 5.9572 6.2295 6.2920 6.4025 6.3837 6.4817 6.4835 6.5507 0.1822 0.2805 0.1632 0.0840 0.2458 0.2217 0.3324 1.1020 0.1944 1.7833 0.0883 0.2641 1.3536 1.5172 1.3276 1.9554 1.1247 1.6642 0.2858 1.9026 2.5338 0.7531 1.2125 1.8046 1.7735 0.5727 4.3837 5.0280 8.1995 13.4300 1.6036 0.1876 0.3044 0.0614 0.1449 0.0833 2.5419 0.1799 0.6035 3.8634 1.0150 0.5822 16.0762 3.0711 11.1643 24.5004 0.1442 1.0381 0.6380 16.4372 4.9679 5.7276 32.9412 17.5214 10.8747 6.3338 82.7773 40.4826 38.4438 17.6390 24.8623 7.4445 7.3000 8.8337 5.2593 9.2983 49.8818 89.1755 38.2356 99.8151 209.8809 135.4458 17.4193 65.8465 326.9934 110.2765 19.5382 295.3866 94.1986 48.0999 16.7868 15.4588 11.6854 68.2341 25.6312 9.8036 12.5233 5.4265 21.1587 76.0693 68.5564 16.0176 1.5113 5.0209 9.6930 9.6590 15.5488 268.7497 5.3268 0.6040 8.9108 19.2769 145.2762 25.6568 45.2451 9.3819 3.6527 36.2205 26.7119 19.0081 8.1493 1.7644 3.3587 3.2516 1.2109 1.5136 4.8670 -0.10 -0.13 0.05 0.02 0.08 0.14 -0.03 -0.06 0.10 0.05 -0.06 0.19 0.02 0.20 0.04 -0.00 -0.13 0.01 0.04 -0.16 -0.13 0.07 0.17 -0.10 -0.00 0.06 0.08 0.04 0.02 0.04 -0.04 0.00 -0.10 -0.09 0.02 -0.04 -0.05 0.03 -0.03 0.05 -0.00 -0.11 -0.08 -0.02 -0.17 -0.06 0.04 0.02 0.00 0.04 0.03 -0.05 -0.02 0.06 -0.00 0.03 0.10 -0.00 -0.02 0.12 0.01 0.03 0.03 0.03 0.11 0.00 0.01 -0.06 -0.01 0.04 -0.07 -0.09 0.05 0.09 -0.07 0.06 0.00 -0.12 0.09 -0.01 -0.20 -0.15 0.02 -0.05 -0.10 0.03 -0.03 0.09 -0.02 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oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-cis/gaussian/gas/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tefluthrin-cis/ CONF4 gas Redundant internal coordinates found in file. 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0.2273577 0.1596233 0.1323336 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= 1.04D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 7.06D-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= 703 699 699 700 703 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25380525815 -1966.25380525841 -0.000000000252 -1966.25380526 2 1.960021431330e+03 -1.074282872074e+04 3.764988278483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245691381 LenY= 4245182299 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.21795 2.22525 2.24238 2.25256 2.25315 2.26291 2.27183 2.29648 2.32665 2.37324 2.37463 2.39594 2.40095 2.40704 2.41332 2.42060 2.42727 2.44153 2.44897 2.48438 2.49111 2.50185 2.50347 2.50603 2.52733 2.53311 2.54243 2.54732 2.56004 2.58088 2.59931 2.61723 2.62940 2.63307 2.63953 2.65696 2.66798 2.68284 2.70802 2.71878 2.72804 2.73146 2.74456 2.74868 2.76339 2.78088 2.78654 2.80251 2.81568 2.83772 2.84721 2.86356 2.88482 2.89303 2.90044 2.90853 2.92146 2.93817 2.94626 2.94937 2.95671 2.97096 2.99911 3.00319 3.00960 3.01681 3.05083 3.06886 3.07718 3.09289 3.09683 3.10701 3.14106 3.15581 3.16514 3.18142 3.19155 3.20019 3.20685 3.23156 3.24326 3.26746 3.28268 3.35982 3.39050 3.43664 3.44363 3.46818 3.53303 3.58173 3.60246 3.61441 3.63719 3.68283 3.70365 3.73037 3.73705 3.74199 3.75497 3.76642 3.77029 3.77146 3.77438 3.77674 3.78046 3.78493 3.78849 3.79771 3.80304 3.80343 3.80668 3.82395 3.82685 3.83455 3.84800 3.85562 3.90347 3.91631 3.91976 3.92708 3.94331 3.95202 3.99327 3.99745 4.00451 4.01100 4.02297 4.02946 4.05794 4.10788 4.13222 4.14522 4.15952 4.16608 4.19086 4.19370 4.19641 4.28574 4.37720 4.52299 4.55426 4.69838 4.80455 4.82652 4.89594 4.93149 4.93825 4.95796 4.97036 5.08921 5.16983 5.32324 5.39723 5.64827 5.90193 6.31873 6.33846 6.35475 6.36034 6.36970 6.38150 6.39776 6.40245 6.41371 6.42036 6.43704 6.45164 6.49685 6.51276 6.54621 6.61687 6.74372 6.75124 6.77916 6.83909 6.84647 9.87117 23.45730 23.50079 23.64380 23.80029 23.83284 23.83423 23.84917 23.88463 23.91311 23.93751 23.96758 23.97950 23.98769 24.00181 24.04379 24.11655 24.21085 26.24427 26.25426 26.73897 49.92071 50.03596 66.75209 66.76533 66.80289 66.81257 66.81888 66.83155 66.86476 215.88219 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 0.123288 -0.116559 -0.024522 -0.069093 -0.165837 -0.174415 -0.173015 -0.168200 0.056052 -0.178124 -0.130225 0.003527 0.011115 -0.609302 -0.183522 0.066097 -0.376963 -0.372479 -0.471151 0.314586 1.279823 -0.151913 -0.597177 -0.587950 -0.365414 1.028068 -0.303854 0.185242 0.176382 0.148074 0.150346 0.162634 0.155472 0.156145 0.137997 0.176021 0.182719 0.189115 0.161497 0.165204 0.190310 -0.00000 -2.9700 -1.3798 1.1141 3.4592 -139.7606 -160.2585 -172.5859 -0.2601 -0.3319 1.6912 17.7744 -2.7235 -15.0509 -0.2601 -0.3319 1.6912 13.7545 -27.8105 -0.1139 20.2563 18.4880 6.3399 -10.3103 18.9585 -13.5301 3.8690 -5889.0695 -3161.5038 -1760.2926 68.3477 14.7407 -11.3651 -5.5591 -14.3499 -32.2769 -1556.7109 -1370.2039 -840.6735 -9.4586 6.7717 18.7035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 VALENTIN 2023-05-13T00:00:00.000 0 Wavefunction Tefluthrin-cis/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.2538053 RMSD=2.732e-10 Dipole=-0.7449546,-1.0648984,0.4039893 Quadrupole=7.7132842,3.1416089,-10.8548931,7.0614056,3.0828645,0.8300454 PG=C01 [X(C17H14Cl1F7O2)] 0 -1.3972394454 1.1718937893 1.3845750664 0 -1.62536779 1.8882249538 -2.4750303435 0 -0.0160720225 2.3602938735 -1.090483978 0 -1.9762379828 3.2515293703 -0.8175306427 0 1.5562873291 -1.0088428862 2.7037499249 0 2.8124774794 -1.0536546827 -1.8561666619 0 3.1829264654 1.5999948154 -1.7768186139 0 1.9175195413 1.6506794665 2.7757373435 0 0.4618232081 -2.8404260091 0.6802276846 0 -0.1204302034 -1.9751164998 -1.3206551829 0 -3.063687118 -2.6536878499 -0.5363634473 0 -2.7590419275 -1.2976865935 0.0350707343 0 -1.8093945509 -2.4890523266 0.3159658136 0 -2.95678756 -2.9021581702 -2.0296727135 0 -4.1909904171 -3.4300982894 0.1241009827 0 -2.3102506427 -0.160731072 -0.7959214142 0 -0.4378304341 -2.4102157715 -0.2376675876 0 -1.7528054316 0.9473214122 -0.3126782073 0 1.8557377732 -2.5873321537 0.3723001465 0 -1.344743663 2.1113250577 -1.1767548013 0 2.1575613958 -1.1121536798 0.4187868377 0 1.9585393487 -0.377802814 1.5849017072 0 2.583459562 -0.4058831897 -0.7029902515 0 2.7812956517 0.9670963836 -0.6578915045 0 2.1500695934 0.9950615687 1.620831622 0 2.5658528668 1.7075506476 0.5004469061 0 2.7320012669 3.2007892626 0.5236173248 0 -3.3155519368 -0.9987465043 0.9180547338 0 -1.8491977755 -2.8836737906 1.3230172174 0 -2.8410569508 -3.9732301179 -2.2177290716 0 -3.8766342956 -2.5740622806 -2.5237602628 0 -2.108826345 -2.3950759558 -2.4849507307 0 -5.1498595511 -3.1625203291 -0.3300646219 0 -4.0433524966 -4.5060836358 -0.0061193507 0 -4.2562962425 -3.2241560625 1.1955152221 0 -2.4380606886 -0.2137757265 -1.8697012357 0 2.1014285104 -2.9937080694 -0.6074219327 0 2.3955823262 -3.126643132 1.1486635708 0 2.9420292478 3.5516673788 1.5334183056 0 3.5380208353 3.5096596659 -0.1423218443 0 1.8112027595 3.6800716666 0.179130083 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H14ClF7O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3972,1.1719,1.3846;-1.6254,1.8882,-2.475;-.0161,2.3603,-1.0905;-1.9762,3.2515,-.8175;1.5563,-1.0088,2.7037;2.8125,-1.0537,-1.8562;3.1829,1.6,-1.7768;1.9175,1.6507,2.7757;.4618,-2.8404,.6802;-.1204,-1.9751,-1.3207;-3.0637,-2.6537,-.5364;-2.759,-1.2977,.0351;-1.8094,-2.4891,.316;-2.9568,-2.9022,-2.0297;-4.191,-3.4301,.1241;-2.3103,-.1607,-.7959;-.4378,-2.4102,-.2377;-1.7528,.9473,-.3127;1.8557,-2.5873,.3723;-1.3447,2.1113,-1.1768;2.1576,-1.1122,.4188;1.9585,-.3778,1.5849;2.5835,-.4059,-.703;2.7813,.9671,-.6579;2.1501,.9951,1.6208;2.5659,1.7076,.5004;2.732,3.2008,.5236;-3.3156,-.9987,.9181;-1.8492,-2.8837,1.323;-2.8411,-3.9732,-2.2177;-3.8766,-2.5741,-2.5238;-2.1088,-2.3951,-2.485;-5.1499,-3.1625,-.3301;-4.0434,-4.5061,-.0061;-4.2563,-3.2242,1.1955;-2.4381,-.2138,-1.8697;2.1014,-2.9937,-.6074;2.3956,-3.1266,1.1487;2.942,3.5517,1.5334;3.538,3.5097,-.1423;1.8112,3.6801,.1791; oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-cis/gaussian/gas/CONF4 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Tefluthrin-cis/ CONF4 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 3051.6183113369 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 -0.0531056725 0.000000 3.932140 0.000000 3.073408 2.174776 0.000000 3.083730 2.174630 2.170496 0.000000 3.901174 6.733179 5.312213 6.559644 0.000000 5.759964 5.360235 4.499112 6.522666 4.729996 0.000000 5.581720 4.867265 3.358973 5.501343 5.433920 2.680557 0.000000 3.626596 6.338694 4.380639 5.534947 2.684908 5.437730 4.725419 0.000000 4.477826 6.055754 5.514643 6.730479 2.940611 3.892483 5.758369 5.165292 0.000000 4.341910 4.303815 4.342770 5.569110 4.465524 3.120547 4.888934 5.837814 2.256394 0.000000 4.593705 5.143556 5.893642 6.011089 5.877756 6.231476 7.658507 7.369533 3.734192 3.120630 0.000000 3.126419 4.211396 4.708671 4.694153 5.082061 5.888816 6.854669 6.170441 3.629083 3.042889 1.502693 0.000000 3.835925 5.194620 5.358196 5.853796 4.384102 5.304736 6.784049 6.089150 2.326925 2.407334 1.525392 1.549221 0.000000 5.539601 4.991873 6.101089 6.348121 6.808655 6.060651 7.617703 8.220655 4.362828 3.067089 1.517609 2.622327 2.643707 0.000000 5.529211 6.451548 7.241119 7.101827 6.748946 7.656207 9.126335 8.376119 4.722887 4.557823 1.519816 2.570133 2.567952 2.537857 0.000000 2.713677 2.736182 3.421343 3.428637 5.283664 5.306955 5.851266 5.823401 4.128459 2.891825 2.617226 1.478049 2.628351 3.074992 3.882317 0.000000 4.047672 4.989251 4.864457 5.895617 3.819985 3.876119 5.617887 5.578454 1.355356 1.209511 2.653982 2.588461 1.481186 3.130245 3.906053 2.979561 0.000000 1.748579 2.361632 2.370172 2.369424 4.886257 5.218052 5.189522 4.848124 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0.2273577 0.1596233 0.1323336 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= 1.04D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 7.06D-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= 703 699 699 700 703 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25380525816 -1966.25380525803 0.000000000126 -1966.25380526 2 1.960021431330e+03 -1.074282872074e+04 3.764988278483e+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 4.8569 255.28 0.0063 0.000 106 107 0.69007 -1966.07531873 2 Singlet-A 5.0361 246.19 0.0203 0.000 104 110 -0.10669 105 107 0.12268 105 109 0.10505 105 110 -0.25184 106 107 0.13293 106 108 0.61182 3 Singlet-A 5.1077 242.74 0.0118 0.000 103 107 -0.19512 105 107 0.64770 106 108 -0.11246 4 Singlet-A 5.4756 226.43 0.0052 0.000 103 107 0.49127 103 109 0.10742 103 111 0.16303 104 107 0.34670 105 107 0.18789 105 108 0.14889 5 Singlet-A 5.5513 223.34 0.0185 0.000 103 107 -0.30792 104 107 0.39361 104 108 -0.13898 105 107 -0.12948 105 108 0.41807 6 Singlet-A 5.6194 220.64 0.0019 0.000 106 109 0.59451 106 110 0.22619 106 111 -0.23138 106 112 0.13931 7 Singlet-A 5.7176 216.84 0.2005 0.000 103 107 -0.14541 104 107 0.40328 104 108 0.28770 105 108 -0.39981 106 110 -0.16283 8 Singlet-A 5.8497 211.95 0.0330 0.000 104 108 0.58629 105 108 0.21868 105 109 -0.12311 106 110 0.25929 9 Singlet-A 5.9432 208.61 0.0047 0.000 102 107 0.10063 103 107 0.12957 105 109 0.54107 105 110 0.19719 106 109 -0.13799 106 111 -0.23446 10 Singlet-A 5.9976 206.72 0.0402 0.000 102 107 0.55812 103 107 0.12128 105 109 -0.20361 105 111 0.15192 106 111 -0.24703 PT53521.300S 2023-05-13T05:38:12.000 -101.57816 -24.72921 -24.72413 -24.72312 -24.71345 -24.71122 -24.71030 -24.70879 -19.18453 -19.12641 -10.44936 -10.31943 -10.28743 -10.28741 -10.28328 -10.28209 -10.26631 -10.25922 -10.22359 -10.22220 -10.22158 -10.22082 -10.22013 -10.21466 -10.18683 -10.18472 -10.17684 -9.49286 -7.25760 -7.24762 -7.24717 -1.33301 -1.25955 -1.25748 -1.24665 -1.24539 -1.24329 -1.24136 -1.12582 -1.03971 -0.92128 -0.90739 -0.90116 -0.82935 -0.80343 -0.77729 -0.77626 -0.76061 -0.73857 -0.71578 -0.71137 -0.67202 -0.65929 -0.65020 -0.63488 -0.61400 -0.61134 -0.59589 -0.58667 -0.57385 -0.57173 -0.56358 -0.55660 -0.54427 -0.53253 -0.52236 -0.51614 -0.50428 -0.49881 -0.49410 -0.48971 -0.48822 -0.48542 -0.47805 -0.47262 -0.46949 -0.46314 -0.46022 -0.45297 -0.45014 -0.44661 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1.92595 1.93813 1.95364 1.97397 1.98367 1.98620 1.99224 2.00704 2.02690 2.03445 2.05423 2.06292 2.08731 2.09319 2.10399 2.11280 2.12354 2.12928 2.13197 2.14413 2.16118 2.16831 2.17740 2.18498 2.19680 2.19823 2.21795 2.22525 2.24238 2.25256 2.25315 2.26291 2.27183 2.29648 2.32665 2.37324 2.37463 2.39594 2.40095 2.40704 2.41332 2.42060 2.42727 2.44153 2.44897 2.48438 2.49111 2.50185 2.50347 2.50603 2.52733 2.53311 2.54243 2.54732 2.56004 2.58088 2.59931 2.61723 2.62940 2.63307 2.63953 2.65696 2.66798 2.68284 2.70802 2.71878 2.72804 2.73146 2.74456 2.74868 2.76339 2.78088 2.78654 2.80251 2.81568 2.83772 2.84721 2.86356 2.88482 2.89303 2.90044 2.90853 2.92146 2.93817 2.94626 2.94937 2.95671 2.97096 2.99911 3.00319 3.00960 3.01681 3.05083 3.06886 3.07718 3.09289 3.09683 3.10701 3.14106 3.15581 3.16514 3.18142 3.19155 3.20019 3.20685 3.23156 3.24326 3.26746 3.28268 3.35982 3.39050 3.43664 3.44363 3.46818 3.53303 3.58173 3.60246 3.61441 3.63719 3.68283 3.70365 3.73037 3.73705 3.74199 3.75497 3.76642 3.77029 3.77146 3.77438 3.77674 3.78046 3.78493 3.78849 3.79771 3.80304 3.80343 3.80668 3.82395 3.82685 3.83455 3.84800 3.85562 3.90347 3.91631 3.91976 3.92708 3.94331 3.95202 3.99327 3.99745 4.00451 4.01100 4.02297 4.02946 4.05794 4.10788 4.13222 4.14522 4.15952 4.16608 4.19086 4.19370 4.19641 4.28574 4.37720 4.52299 4.55426 4.69838 4.80455 4.82652 4.89594 4.93149 4.93825 4.95796 4.97036 5.08921 5.16983 5.32324 5.39723 5.64827 5.90193 6.31873 6.33846 6.35475 6.36034 6.36970 6.38150 6.39776 6.40245 6.41371 6.42036 6.43704 6.45164 6.49685 6.51276 6.54621 6.61687 6.74372 6.75124 6.77916 6.83909 6.84647 9.87117 23.45730 23.50079 23.64380 23.80029 23.83284 23.83423 23.84917 23.88463 23.91311 23.93751 23.96758 23.97950 23.98769 24.00181 24.04379 24.11655 24.21085 26.24427 26.25426 26.73897 49.92071 50.03596 66.75209 66.76533 66.80289 66.81257 66.81888 66.83155 66.86476 215.88219 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 0.123288 -0.116559 -0.024522 -0.069093 -0.165837 -0.174415 -0.173015 -0.168200 0.056052 -0.178124 -0.130225 0.003527 0.011115 -0.609302 -0.183522 0.066097 -0.376963 -0.372479 -0.471151 0.314586 1.279823 -0.151913 -0.597177 -0.587950 -0.365414 1.028068 -0.303854 0.185242 0.176382 0.148074 0.150346 0.162634 0.155472 0.156145 0.137997 0.176021 0.182719 0.189115 0.161497 0.165204 0.190310 -0.00000 -2.9700 -1.3798 1.1141 3.4592 -139.7606 -160.2585 -172.5859 -0.2601 -0.3319 1.6912 17.7744 -2.7235 -15.0509 -0.2601 -0.3319 1.6912 13.7545 -27.8105 -0.1139 20.2563 18.4880 6.3399 -10.3103 18.9585 -13.5301 3.8690 -5889.0695 -3161.5038 -1760.2926 68.3477 14.7407 -11.3651 -5.5591 -14.3499 -32.2769 -1556.7109 -1370.2039 -840.6735 -9.4586 6.7717 18.7035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 VALENTIN 2023-05-13T00:00:00.000 0 Electronic spectrum Tefluthrin-cis/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.2538053 RMSD=2.185e-10 PG=C01 [X(C17H14Cl1F7O2)] 0 -1.3972394454 1.1718937893 1.3845750664 0 -1.62536779 1.8882249538 -2.4750303435 0 -0.0160720225 2.3602938735 -1.090483978 0 -1.9762379828 3.2515293703 -0.8175306427 0 1.5562873291 -1.0088428862 2.7037499249 0 2.8124774794 -1.0536546827 -1.8561666619 0 3.1829264654 1.5999948154 -1.7768186139 0 1.9175195413 1.6506794665 2.7757373435 0 0.4618232081 -2.8404260091 0.6802276846 0 -0.1204302034 -1.9751164998 -1.3206551829 0 -3.063687118 -2.6536878499 -0.5363634473 0 -2.7590419275 -1.2976865935 0.0350707343 0 -1.8093945509 -2.4890523266 0.3159658136 0 -2.95678756 -2.9021581702 -2.0296727135 0 -4.1909904171 -3.4300982894 0.1241009827 0 -2.3102506427 -0.160731072 -0.7959214142 0 -0.4378304341 -2.4102157715 -0.2376675876 0 -1.7528054316 0.9473214122 -0.3126782073 0 1.8557377732 -2.5873321537 0.3723001465 0 -1.344743663 2.1113250577 -1.1767548013 0 2.1575613958 -1.1121536798 0.4187868377 0 1.9585393487 -0.377802814 1.5849017072 0 2.583459562 -0.4058831897 -0.7029902515 0 2.7812956517 0.9670963836 -0.6578915045 0 2.1500695934 0.9950615687 1.620831622 0 2.5658528668 1.7075506476 0.5004469061 0 2.7320012669 3.2007892626 0.5236173248 0 -3.3155519368 -0.9987465043 0.9180547338 0 -1.8491977755 -2.8836737906 1.3230172174 0 -2.8410569508 -3.9732301179 -2.2177290716 0 -3.8766342956 -2.5740622806 -2.5237602628 0 -2.108826345 -2.3950759558 -2.4849507307 0 -5.1498595511 -3.1625203291 -0.3300646219 0 -4.0433524966 -4.5060836358 -0.0061193507 0 -4.2562962425 -3.2241560625 1.1955152221 0 -2.4380606886 -0.2137757265 -1.8697012357 0 2.1014285104 -2.9937080694 -0.6074219327 0 2.3955823262 -3.126643132 1.1486635708 0 2.9420292478 3.5516673788 1.5334183056 0 3.5380208353 3.5096596659 -0.1423218443 0 1.8112027595 3.6800716666 0.179130083 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H14ClF7O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3972,1.1719,1.3846;-1.6254,1.8882,-2.475;-.0161,2.3603,-1.0905;-1.9762,3.2515,-.8175;1.5563,-1.0088,2.7037;2.8125,-1.0537,-1.8562;3.1829,1.6,-1.7768;1.9175,1.6507,2.7757;.4618,-2.8404,.6802;-.1204,-1.9751,-1.3207;-3.0637,-2.6537,-.5364;-2.759,-1.2977,.0351;-1.8094,-2.4891,.316;-2.9568,-2.9022,-2.0297;-4.191,-3.4301,.1241;-2.3103,-.1607,-.7959;-.4378,-2.4102,-.2377;-1.7528,.9473,-.3127;1.8557,-2.5873,.3723;-1.3447,2.1113,-1.1768;2.1576,-1.1122,.4188;1.9585,-.3778,1.5849;2.5835,-.4059,-.703;2.7813,.9671,-.6579;2.1501,.9951,1.6208;2.5659,1.7076,.5004;2.732,3.2008,.5236;-3.3156,-.9987,.9181;-1.8492,-2.8837,1.323;-2.8411,-3.9732,-2.2177;-3.8766,-2.5741,-2.5238;-2.1088,-2.3951,-2.485;-5.1499,-3.1625,-.3301;-4.0434,-4.5061,-.0061;-4.2563,-3.2242,1.1955;-2.4381,-.2138,-1.8697;2.1014,-2.9937,-.6074;2.3956,-3.1266,1.1487;2.942,3.5517,1.5334;3.538,3.5097,-.1423;1.8112,3.6801,.1791; oldchk=/home/valentin/Almacen/Insecticides/G3/Tefluthrin-cis/gaussian/gas/CONF4 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tefluthrin-cis/ CONF4 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 3051.6183113369 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 -0.0531056725 0.000000 3.932140 0.000000 3.073408 2.174776 0.000000 3.083730 2.174630 2.170496 0.000000 3.901174 6.733179 5.312213 6.559644 0.000000 5.759964 5.360235 4.499112 6.522666 4.729996 0.000000 5.581720 4.867265 3.358973 5.501343 5.433920 2.680557 0.000000 3.626596 6.338694 4.380639 5.534947 2.684908 5.437730 4.725419 0.000000 4.477826 6.055754 5.514643 6.730479 2.940611 3.892483 5.758369 5.165292 0.000000 4.341910 4.303815 4.342770 5.569110 4.465524 3.120547 4.888934 5.837814 2.256394 0.000000 4.593705 5.143556 5.893642 6.011089 5.877756 6.231476 7.658507 7.369533 3.734192 3.120630 0.000000 3.126419 4.211396 4.708671 4.694153 5.082061 5.888816 6.854669 6.170441 3.629083 3.042889 1.502693 0.000000 3.835925 5.194620 5.358196 5.853796 4.384102 5.304736 6.784049 6.089150 2.326925 2.407334 1.525392 1.549221 0.000000 5.539601 4.991873 6.101089 6.348121 6.808655 6.060651 7.617703 8.220655 4.362828 3.067089 1.517609 2.622327 2.643707 0.000000 5.529211 6.451548 7.241119 7.101827 6.748946 7.656207 9.126335 8.376119 4.722887 4.557823 1.519816 2.570133 2.567952 2.537857 0.000000 2.713677 2.736182 3.421343 3.428637 5.283664 5.306955 5.851266 5.823401 4.128459 2.891825 2.617226 1.478049 2.628351 3.074992 3.882317 0.000000 4.047672 4.989251 4.864457 5.895617 3.819985 3.876119 5.617887 5.578454 1.355356 1.209511 2.653982 2.588461 1.481186 3.130245 3.906053 2.979561 0.000000 1.748579 2.361632 2.370172 2.369424 4.886257 5.218052 5.189522 4.848124 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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:-.1963,1.4194,1.9086;-.4597,3.0812,-1.6453;1.2826,2.2301,-.6607;.2787,3.9473,.2077;1.0488,-2.2697,2.153;1.4305,-1.8536,-2.5431;3.2982,.0418,-2.2201;2.9117,-.3627,2.4721;-1.1661,-2.6261,.2519;-1.3822,-1.116,-1.4107;-4.0277,-.241,-.0058;-2.9121,.5316,.6396;-2.819,-1.01,.518;-4.2833,-.1245,-1.4972;-5.2981,-.4082,.8116;-1.9932,1.4011,-.1248;-1.7504,-1.5602,-.3476;-.8333,1.8593,.3408;.0549,-3.1109,-.3612;.0647,2.7809,-.4416;1.17,-2.1103,-.2035;1.5954,-1.7066,1.0594;1.7793,-1.4994,-1.2962;2.7511,-.5231,-1.1268;2.5609,-.7247,1.2216;3.1659,-.1036,.1335;4.1803,.9916,.3053;-3.0652,.8544,1.6648;-2.9517,-1.555,1.4436;-4.8458,-.9959,-1.8439;-4.8885,.765,-1.6982;-3.3676,-.0705,-2.0821;-5.9649,.4444,.6509;-5.8305,-1.3154,.5117;-5.0894,-.4759,1.8823;-2.2663,1.6973,-1.1297;-.1159,-3.3249,-1.415;.2695,-4.0313,.179;4.686,.9041,1.2663;4.9185,.963,-.4965;3.6828,1.9648,.2675; 0.2273577 0.1596233 0.1323336 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= 1.25D-06 NBF= 1187 NBsUse= 1183 1.00D-06 EigRej= 8.23D-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= 1321 1317 1317 1317 1321 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25742632784 -1966.30726343938 -0.049837111537 -1966.35670169135 -0.049438251978 -1966.35792113484 -0.001219443481 -1966.35806159033 -0.000140455493 -1966.35806756629 -0.000005975964 -1966.35806946538 -0.000001899090 -1966.35806956030 -0.000000094918 -1966.35806957199 -0.000000011690 -1966.35806957324 -0.000000001253 -1966.35806957341 -0.000000000162 -1966.35806957349 -0.000000000081 -1966.35806957 12 1.959537335374e+03 -1.074315667232e+04 3.765696061713e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048841 LenY= 4241227691 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.83310 0.83421 0.84323 0.84954 0.85311 0.86006 0.86227 0.86804 0.87677 0.88030 0.88900 0.89120 0.89429 0.90323 0.90629 0.91120 0.91364 0.92093 0.92516 0.93335 0.94154 0.95086 0.95773 0.96745 0.97545 0.97905 0.98241 0.99064 0.99482 1.00415 1.00775 1.01370 1.01763 1.02157 1.02540 1.03347 1.04067 1.04423 1.05339 1.06248 1.06756 1.07359 1.08205 1.09120 1.09365 1.09703 1.10617 1.11654 1.11803 1.12154 1.12713 1.13327 1.13670 1.13860 1.14654 1.15314 1.15877 1.16134 1.16522 1.17063 1.17382 1.17631 1.18417 1.18749 1.18930 1.19432 1.20265 1.20714 1.21024 1.21358 1.21919 1.22505 1.22735 1.23020 1.23304 1.23800 1.24349 1.24437 1.24934 1.25386 1.26094 1.26219 1.26668 1.27244 1.27783 1.28338 1.28748 1.28992 1.29501 1.29543 1.30516 1.31054 1.31446 1.31998 1.32171 1.32375 1.32898 1.33144 1.33296 1.33575 1.34066 1.34456 1.35029 1.35525 1.35859 1.36004 1.36709 1.36948 1.37545 1.38066 1.38535 1.38863 1.39191 1.39428 1.39910 1.40203 1.40441 1.40656 1.41340 1.42021 1.42331 1.42580 1.42952 1.43124 1.43426 1.43770 1.44244 1.45186 1.45703 1.45807 1.46289 1.46830 1.47009 1.47134 1.47700 1.48210 1.48568 1.48792 1.49224 1.49543 1.50088 1.50200 1.50580 1.51005 1.51453 1.51770 1.52055 1.52284 1.52477 1.54074 1.54583 1.54884 1.55110 1.55277 1.56334 1.56600 1.56712 1.57807 1.58196 1.58644 1.59275 1.59676 1.59985 1.60917 1.61028 1.62158 1.62359 1.62626 1.63615 1.64185 1.64811 1.65401 1.66020 1.66472 1.67021 1.67905 1.68167 1.68922 1.69312 1.69973 1.71029 1.71911 1.72032 1.72770 1.73396 1.73656 1.73930 1.75601 1.76134 1.76656 1.77766 1.78269 1.79086 1.79578 1.80259 1.80755 1.81087 1.81450 1.82737 1.82940 1.83357 1.84542 1.85191 1.85518 1.86756 1.87469 1.88622 1.89567 1.89917 1.90570 1.91282 1.92421 1.92630 1.94085 1.95058 1.95523 1.96508 1.96784 1.97031 1.98083 1.99386 2.00228 2.01454 2.02376 2.03530 2.04131 2.05136 2.06027 2.06958 2.07893 2.08169 2.08576 2.09142 2.09228 2.10274 2.10839 2.11963 2.12889 2.13172 2.14086 2.14554 2.15323 2.16796 2.17515 2.18550 2.19563 2.20926 2.21290 2.22168 2.22415 2.23027 2.23817 2.25130 2.25540 2.26006 2.26947 2.27910 2.28379 2.28825 2.29643 2.30499 2.31746 2.32658 2.33236 2.34326 2.35424 2.36297 2.37405 2.38071 2.38763 2.39686 2.41256 2.42043 2.42593 2.43589 2.44450 2.45692 2.46623 2.47699 2.48653 2.51083 2.52537 2.54451 2.55858 2.57800 2.59542 2.60859 2.62196 2.62627 2.64371 2.65656 2.68845 2.69520 2.69771 2.70498 2.70907 2.71654 2.73323 2.73521 2.76500 2.76932 2.77949 2.78841 2.79658 2.80685 2.81147 2.82115 2.83652 2.85442 2.85499 2.86179 2.88105 2.88947 2.89685 2.90481 2.91434 2.92458 2.92535 2.93221 2.93965 2.94619 2.95051 2.95791 2.96262 2.96383 2.97606 2.98509 2.98735 2.99531 3.00543 3.00978 3.01412 3.02264 3.02723 3.03538 3.04175 3.04461 3.05203 3.07020 3.07984 3.08557 3.09620 3.09876 3.10655 3.10854 3.11929 3.12846 3.13724 3.14131 3.14569 3.14960 3.15976 3.17960 3.18914 3.19768 3.20484 3.21593 3.22399 3.22724 3.23597 3.24051 3.24920 3.25088 3.25314 3.25953 3.26264 3.27366 3.27914 3.28473 3.28706 3.29226 3.29874 3.30652 3.31186 3.31784 3.32207 3.33192 3.34465 3.35083 3.36163 3.37053 3.37114 3.38187 3.38927 3.39196 3.39734 3.41427 3.42219 3.43366 3.45425 3.45667 3.46215 3.47251 3.48385 3.49223 3.50219 3.51472 3.52925 3.53203 3.54174 3.54758 3.55671 3.57607 3.58285 3.59493 3.60240 3.61020 3.61504 3.62126 3.63039 3.63718 3.63878 3.65249 3.65597 3.66183 3.67047 3.68882 3.69255 3.71489 3.72053 3.72738 3.74146 3.76414 3.78099 3.78616 3.78932 3.79883 3.81636 3.82597 3.84549 3.85656 3.86125 3.87411 3.88592 3.90232 3.92281 3.93835 3.94903 3.95079 3.96398 3.97860 3.98955 3.99637 4.01365 4.03143 4.04043 4.05226 4.06875 4.11096 4.14297 4.15722 4.17765 4.18790 4.19915 4.20460 4.21209 4.22779 4.23553 4.24812 4.26951 4.27476 4.28718 4.29604 4.30410 4.32217 4.32699 4.34023 4.34070 4.34409 4.34834 4.35755 4.36129 4.37065 4.37708 4.38485 4.39806 4.40291 4.41686 4.42756 4.44199 4.45159 4.47572 4.48348 4.48669 4.49696 4.51196 4.51856 4.52195 4.53413 4.54349 4.56473 4.56912 4.58075 4.58925 4.61486 4.62006 4.63493 4.64183 4.65068 4.65596 4.66319 4.67506 4.68167 4.68712 4.69146 4.70147 4.70550 4.71279 4.71660 4.72067 4.73020 4.73575 4.74311 4.74724 4.75268 4.75374 4.75949 4.76706 4.77313 4.78410 4.78570 4.79487 4.79821 4.80290 4.81327 4.82313 4.84004 4.84400 4.85026 4.85436 4.85787 4.88336 4.89988 4.90719 4.92594 4.94117 4.97318 4.99496 5.00620 5.02705 5.04132 5.05040 5.05878 5.09035 5.12439 5.14983 5.16986 5.18709 5.21081 5.21234 5.22498 5.25007 5.26372 5.27760 5.28836 5.30476 5.30670 5.32147 5.33080 5.33768 5.36580 5.37338 5.39210 5.41223 5.47712 5.48952 5.50968 5.51763 5.54321 5.58032 5.59770 5.61719 5.64448 5.67647 5.70582 5.74193 5.74425 5.75094 5.77442 5.78148 5.79591 5.80085 5.81533 5.82759 5.84816 5.86249 5.89078 5.90356 5.92204 5.96981 6.00788 6.03272 6.15456 6.37199 6.39557 6.41147 6.41515 6.44917 6.48110 6.49236 6.51445 6.52986 6.53215 6.53672 6.55940 6.56792 6.58944 6.59690 6.60050 6.60350 6.61447 6.61696 6.62122 6.62373 6.62520 6.62613 6.62904 6.63478 6.64613 6.65866 6.66626 6.67643 6.70401 6.70858 6.71138 6.71396 6.72036 6.73452 6.74614 6.75355 6.75906 6.76514 6.78577 6.79387 6.80675 6.80903 6.81904 6.84220 6.84506 6.86754 6.87208 6.88244 6.89733 6.90414 6.91777 6.94575 6.96727 6.98092 6.99564 7.01410 7.03498 7.03895 7.04771 7.05169 7.05529 7.15148 7.17089 7.17816 7.18965 7.19705 7.21119 7.21213 7.22290 7.25420 7.26355 7.26508 7.27796 7.28557 7.29441 7.29797 7.30726 7.31314 7.32475 7.33214 7.35971 7.37593 7.39043 7.39834 7.42360 7.43965 7.45633 7.47802 7.48633 7.48864 7.49539 7.50854 7.51367 7.53579 7.55171 7.55587 7.58332 7.59045 7.60687 7.62658 7.63601 7.64019 7.65657 7.66566 7.67418 7.68196 7.68429 7.69830 7.70042 7.71936 7.72123 7.73576 7.73798 7.78154 7.80469 7.81374 7.82210 7.83716 7.85114 7.87603 7.89667 7.92495 7.92893 7.94177 8.00059 8.02146 8.03180 8.03682 8.05029 8.06263 8.08749 8.09258 8.10812 8.11203 8.13784 8.14627 8.15697 8.21868 8.24448 8.28590 8.34961 8.36532 8.39616 8.41718 8.42117 8.44978 8.54321 8.60178 8.65456 8.69427 8.72534 8.76841 8.83708 8.90744 8.98193 9.02188 9.10947 9.12097 9.14361 9.38656 10.15611 14.43850 14.45977 14.49322 14.51867 14.58224 14.71979 14.81947 14.96194 15.10096 15.22821 19.28564 19.29617 19.31392 19.32156 19.32675 19.34443 19.34824 19.35047 19.35684 19.35936 19.36694 19.37090 19.37337 19.37768 19.38466 19.38982 19.39428 19.39995 19.41573 19.42236 19.43161 19.44976 19.45847 19.46133 19.48279 19.49040 19.51133 19.53512 19.63012 19.68518 19.72670 19.81075 19.82091 19.85687 19.87230 24.12358 24.18709 24.31062 24.42559 24.43186 24.45121 24.46008 24.54653 24.64534 24.75483 24.96859 25.01089 25.18289 25.37380 25.40379 25.74700 25.77025 26.49176 26.87542 28.41276 50.24223 50.52236 66.98380 66.99484 67.02447 67.03657 67.05008 67.07059 67.07955 216.19175 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 -0.736998 -0.486147 -0.447862 -0.433444 -0.549986 -0.550413 -0.547228 -0.544603 -0.556807 -0.689315 0.301625 0.529483 -0.646303 -0.569536 -0.285989 -0.041991 0.939778 -0.020413 -0.012505 1.460477 1.033353 -0.021442 -0.012142 -0.151857 0.150596 1.005961 -0.312765 0.144778 0.141211 0.142542 0.148651 0.191859 0.150067 0.150475 0.143012 0.159408 0.170826 0.163558 0.154564 0.156790 0.178729 -0.00000 -2.8907 -1.3340 1.1084 3.3711 -139.7650 -159.3604 -171.0361 -0.1673 -0.4326 1.4534 16.9555 -2.6399 -14.3156 -0.1673 -0.4326 1.4534 16.1244 -25.2596 -0.9281 20.0214 18.1041 5.8940 -7.9065 18.5615 -12.6380 3.8697 -5894.2539 -3140.6717 -1744.5828 63.9733 13.4863 -11.0360 -7.2568 -14.2333 -33.6458 -1553.4226 -1363.1156 -833.7788 -10.0669 6.3782 17.2814 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ17 VALENTIN 2023-05-13T00:00:00.000 0 Single Point Tefluthrin-cis/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.3580696 RMSD=5.565e-09 Dipole=-0.7293806,-1.0324268,0.401417 Quadrupole=7.2998431,2.9966637,-10.2965068,6.803695,2.9046642,0.6619201 PG=C01 [X(C17H14Cl1F7O2)] 0 -1.3972394454 1.1718937893 1.3845750664 0 -1.62536779 1.8882249538 -2.4750303435 0 -0.0160720225 2.3602938735 -1.090483978 0 -1.9762379828 3.2515293703 -0.8175306427 0 1.5562873291 -1.0088428862 2.7037499249 0 2.8124774794 -1.0536546827 -1.8561666619 0 3.1829264654 1.5999948154 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