Gaussian 16 GINC-VELLON ALCAMI Optimization Tefluthrin-trans CONF90 water EM64L-G16RevC.01 8-Sep-2024 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 scrf=(smd,Solvent=Water) opt freq 404.62252239999975 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0846,.2642,1.811;5.5659,-2.5055,.7286;6.7285,-1.0485,-.3308;5.0836,-2.0291,-1.3164;-2.4238,-1.7722,.8743;-4.5021,2.3173,-.1298;-6.5766,1.0134,-1.1479;-4.498,-3.0829,-.1673;-1.1112,.8305,.1696;.1956,1.8983,1.6306;2.0791,2.0666,-.8891;2.5723,1.0317,.0863;1.1318,1.0013,-.3853;2.4671,1.9699,-2.3446;1.9899,3.4893,-.3976;3.477,-.036,-.3372;.0618,1.3011,.5878;4.5652,-.4289,.3152;-2.2349,1.0166,1.0402;5.4833,-1.5072,-.1579;-3.3984,.3114,.4185;-3.4418,-1.0728,.3722;-4.4779,.9842,-.1256;-5.555,.3043,-.6628;-4.5154,-1.7481,-.1706;-5.6033,-1.0784,-.7094;-6.7787,-1.8051,-1.2824;2.7152,1.3993,1.0957;.8791,.2381,-1.1123;3.4711,2.368,-2.5001;1.7791,2.5597,-2.952;2.4459,.9505,-2.7273;2.9307,4.0016,-.606;1.8079,3.568,.6715;1.1977,4.0287,-.9197;3.2443,-.5437,-1.2656;-2.4413,2.0781,1.171;-2.0225,.5976,2.0252;-7.5357,-1.9765,-.5156;-7.2446,-1.238,-2.0849;-6.4925,-2.7729,-1.687; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476489/Gau-363488.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476489/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Tefluthrin-trans CONF90 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 1.7284 1.3377 1.3382 1.332 1.3333 1.3333 1.3348 1.3349 1.3313 1.4336 1.2092 1.5053 1.5119 1.5095 1.5078 1.516 1.4621 1.0837 1.4771 1.084 1.0912 1.091 1.0891 1.0914 1.0873 1.0913 1.3282 1.0835 1.4932 1.4958 1.0893 1.0913 1.3856 1.3836 1.3795 1.3824 1.3843 1.3865 1.496 1.0909 1.0876 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 116.9998 119.7712 117.1857 115.9238 121.2732 112.9564 121.1397 114.4264 118.896 114.9514 115.8426 122.0335 114.7547 118.6409 116.3751 114.5721 110.5181 109.882 113.1898 107.6799 108.02 107.3507 109.2487 113.4935 110.6897 107.3459 107.599 108.2489 125.5002 117.2284 117.2693 122.8901 111.0774 126.0311 123.5488 112.2723 124.1777 107.2207 110.3579 110.2284 111.223 110.2135 107.6176 106.4981 107.612 111.5288 107.523 111.4365 111.9666 120.6146 122.7558 116.6282 119.1762 119.0455 121.7764 120.1079 118.454 121.4354 118.4371 119.454 122.1088 118.5825 119.6134 121.8037 116.2339 121.7005 122.0523 110.6242 111.4625 111.594 107.6583 107.7255 107.5946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2.2359 178.1621 -175.2509 63.4673 -55.269 2.9697 149.4559 -140.0598 6.4264 -142.2199 3.7423 1.1616 147.1238 -80.6287 160.6752 40.6806 -149.767 91.5369 -28.4577 63.8518 -54.8443 -174.8389 90.9157 -28.8281 -150.7763 161.0859 41.3421 -80.6061 -54.548 -174.2919 63.76 136.3138 -6.7855 -7.3877 -150.487 134.6642 -44.8007 -154.7672 25.7679 -11.3783 169.1568 129.7333 -49.8535 -160.0224 20.3908 -16.2856 164.1277 0.7429 -178.818 -179.7923 0.6467 59.8826 -58.9898 -179.4642 -120.5128 120.6149 0.1404 70.3734 -110.0709 -168.8913 10.6644 -49.6181 129.9377 -0.8503 178.643 179.5676 -0.9391 1.0828 -178.3167 -179.3449 1.2556 0.311 -179.9353 -179.183 0.5708 -0.7253 179.3607 178.6838 -1.2301 -179.1373 -0.4392 0.7758 179.4739 179.2998 0.6066 -0.4515 -179.1447 -88.0087 31.7421 152.0691 90.6135 -149.6357 -29.3087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 713 A 686 A 1101 713 2665.6823326309 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= 1.10D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 8.50D-07 NBFU= 685 Berny optimization. local minimum Step number 26 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00183 0.00290 0.00412 0.00655 0.00707 0.00877 0.00959 0.01633 0.01733 0.01834 0.01984 0.02084 0.02170 0.02285 0.02293 0.02318 0.02326 0.02356 0.02388 0.02402 0.02478 0.02803 0.02925 0.03079 0.04572 0.04928 0.05581 0.05605 0.05926 0.05946 0.06017 0.07043 0.07298 0.07376 0.07654 0.09843 0.10289 0.10737 0.11256 0.12665 0.13918 0.14405 0.15643 0.15938 0.15973 0.16000 0.16006 0.16008 0.16023 0.16050 0.16145 0.16262 0.16914 0.18454 0.18727 0.21814 0.22654 0.22759 0.24027 0.24302 0.24467 0.24890 0.24974 0.24994 0.24999 0.25003 0.25003 0.25043 0.25064 0.25189 0.25525 0.25780 0.26163 0.26762 0.28721 0.29020 0.31223 0.31637 0.32240 0.32624 0.33034 0.33237 0.34651 0.34661 0.34676 0.34688 0.34711 0.34748 0.34852 0.34949 0.35055 0.35106 0.35251 0.35487 0.35566 0.35588 0.36058 0.36655 0.38159 0.40298 0.44215 0.44484 0.48182 0.48464 0.49018 0.51714 0.53368 0.56856 0.58190 0.58402 0.58562 0.58723 0.58887 0.60490 0.61555 0.99246 -3.57781312e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.32000 2.56719 2.56703 2.54665 2.55008 2.54995 2.55454 2.55433 2.55192 2.75619 2.30055 2.87367 2.88182 2.86613 2.86414 2.89375 2.76401 2.04654 2.79436 2.04549 2.06770 2.06691 2.06158 2.06710 2.05927 2.06795 2.52047 2.04834 2.83435 2.82814 2.05731 2.05849 2.62799 2.62830 2.61918 2.61917 2.62901 2.62935 2.83671 2.06790 2.06038 2.05913 2.02617 2.09920 2.03790 2.02796 2.09732 1.97910 2.13403 1.99161 2.06981 1.98748 2.02668 2.12236 2.00957 2.06964 2.04331 1.99342 1.92039 1.91079 1.97045 1.88491 1.89276 1.88230 1.90802 1.96482 1.92116 1.88990 1.88474 1.89328 2.20233 2.05149 2.02937 2.14278 1.93229 2.20806 2.16345 1.97009 2.14964 1.86952 1.90408 1.89977 1.94069 1.94147 1.90729 1.84965 1.86588 1.95788 1.86549 1.95876 1.95907 2.12443 2.12903 2.02965 2.08606 2.07097 2.12614 2.08965 2.06979 2.12373 2.06675 2.08270 2.13371 2.06578 2.08609 2.13131 2.02168 2.12732 2.13409 1.92295 1.93155 1.93355 1.88434 1.88744 1.90275 -0.00683 -3.13794 3.12407 1.02169 -1.05821 0.03394 2.62657 -2.47987 0.11276 -2.47113 0.06229 0.02322 2.55664 -1.42467 2.78958 0.69251 -2.63698 1.57727 -0.51980 1.10870 -0.96023 -3.05731 1.55720 -0.54390 -2.65847 2.77325 0.67214 -1.44242 -0.99881 -3.09992 1.06870 2.36210 -0.14104 -0.11878 -2.62192 2.49467 -0.64670 -2.55425 0.58757 -0.08779 3.05403 2.16643 -0.96419 -2.89272 0.25984 -0.37213 2.78044 0.00364 -3.14035 -3.13818 0.00102 1.04631 -1.03395 -3.13547 -2.09313 2.10980 0.00828 1.49615 -1.63168 -2.70811 0.44724 -0.57797 2.57738 0.00531 3.14048 3.13389 -0.01413 -0.00280 -3.13890 -3.13135 0.01574 0.00204 -3.13636 -3.13318 0.01160 -0.00330 3.13205 3.13286 -0.01497 -3.13688 -0.00968 0.01101 3.13820 3.13548 0.00834 -0.00934 -3.13648 -1.49125 0.59144 2.70411 1.63501 -2.56548 -0.45281 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 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0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 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 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00005 0.00006 -0.00001 -0.00003 -0.00001 -0.00003 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00005 -0.00002 0.00001 -0.00030 -0.00026 -0.00032 -0.00029 -0.00028 -0.00024 0.00007 0.00009 0.00008 0.00010 0.00005 0.00007 0.00003 -0.00006 -0.00001 -0.00010 0.00017 0.00018 0.00016 0.00025 0.00026 0.00025 0.00011 0.00011 0.00010 0.00010 0.00010 0.00010 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00035 -0.00034 -0.00034 -0.00036 -0.00035 -0.00035 3.32000 2.56720 2.56703 2.54665 2.55008 2.54995 2.55453 2.55433 2.55193 2.75619 2.30056 2.87368 2.88181 2.86614 2.86414 2.89375 2.76402 2.04654 2.79436 2.04549 2.06770 2.06691 2.06158 2.06710 2.05928 2.06795 2.52047 2.04834 2.83437 2.82815 2.05731 2.05849 2.62800 2.62831 2.61919 2.61918 2.62901 2.62935 2.83672 2.06790 2.06037 2.05913 2.02617 2.09920 2.03790 2.02797 2.09731 1.97910 2.13401 1.99162 2.06981 1.98751 2.02669 2.12237 2.00958 2.06964 2.04329 1.99342 1.92038 1.91078 1.97045 1.88491 1.89276 1.88230 1.90802 1.96482 1.92115 1.88990 1.88475 1.89328 2.20233 2.05148 2.02937 2.14279 1.93229 2.20805 2.16345 1.97010 2.14963 1.86952 1.90408 1.89977 1.94068 1.94148 1.90729 1.84965 1.86587 1.95787 1.86550 1.95876 1.95907 2.12444 2.12901 2.02966 2.08607 2.07097 2.12613 2.08965 2.06979 2.12373 2.06675 2.08271 2.13370 2.06579 2.08609 2.13130 2.02169 2.12733 2.13407 1.92296 1.93155 1.93354 1.88434 1.88743 1.90275 -0.00685 -3.13794 3.12411 1.02173 -1.05816 0.03392 2.62654 -2.47988 0.11273 -2.47113 0.06231 0.02321 2.55665 -1.42466 2.78959 0.69251 -2.63698 1.57728 -0.51980 1.10871 -0.96022 -3.05730 1.55718 -0.54394 -2.65849 2.77323 0.67212 -1.44244 -0.99884 -3.09995 1.06868 2.36211 -0.14100 -0.11880 -2.62190 2.49437 -0.64696 -2.55457 0.58728 -0.08808 3.05378 2.16650 -0.96410 -2.89264 0.25994 -0.37208 2.78050 0.00367 -3.14041 -3.13819 0.00092 1.04649 -1.03377 -3.13531 -2.09287 2.11006 0.00852 1.49626 -1.63157 -2.70801 0.44734 -0.57787 2.57748 0.00531 3.14048 3.13389 -0.01413 -0.00282 -3.13891 -3.13136 0.01573 0.00204 -3.13635 -3.13318 0.01161 -0.00330 3.13207 3.13286 -0.01496 -3.13687 -0.00969 0.01101 3.13819 3.13548 0.00835 -0.00935 -3.13648 -1.49161 0.59110 2.70377 1.63465 -2.56583 -0.45316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000621 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.826612e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 7 8 9 9 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 18 19 19 19 21 21 22 23 24 25 26 27 27 27 18 20 20 20 22 23 24 25 17 19 17 12 13 14 15 13 16 28 17 29 30 31 32 33 34 35 18 36 20 21 37 38 22 23 25 24 26 26 27 39 40 41 1.7569 1.3585 1.3584 1.3476 1.3494 1.3494 1.3518 1.3517 1.3504 1.4585 1.2174 1.5207 1.525 1.5167 1.5156 1.5313 1.4627 1.083 1.4787 1.0824 1.0942 1.0938 1.0909 1.0939 1.0897 1.0943 1.3338 1.0839 1.4999 1.4966 1.0887 1.0893 1.3907 1.3908 1.386 1.386 1.3912 1.3914 1.5011 1.0943 1.0903 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 116.0912 120.2751 116.763 116.1938 120.1674 113.3943 122.2709 114.1108 118.5916 113.8744 116.1205 121.6021 115.1401 118.5819 117.0728 114.2147 110.0302 109.4799 112.8986 107.9972 108.447 107.8478 109.3214 112.576 110.0742 108.2833 107.9878 108.4772 126.1842 117.5417 116.2741 122.7725 110.7121 126.5123 123.9566 112.8781 123.1651 107.1154 109.096 108.8486 111.1933 111.238 109.2798 105.9773 106.9069 112.1785 106.8847 112.2286 112.2463 121.7207 121.9846 116.2903 119.5226 118.6577 121.8188 119.7281 118.5903 121.6808 118.4163 119.33 122.2528 118.3607 119.5242 122.1148 115.834 121.8862 122.2744 110.177 110.6694 110.7841 107.9645 108.1421 109.0197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 19 19 17 17 17 14 14 15 15 14 14 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 16 16 28 28 11 11 13 13 28 28 11 11 12 12 29 29 12 12 36 36 1 1 1 16 16 16 9 9 37 37 38 38 19 19 23 23 19 19 22 22 5 5 21 21 6 6 21 21 7 7 23 23 8 8 22 22 24 24 24 25 25 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 17 17 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 10 13 21 37 38 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0428845508 PCM SMD-Coulomb. 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11.078775 8.847215 11.832046 10.303647 10.613329 11.770949 10.655240 10.183140 11.274537 6.702733 6.703737 0.000000 13.027683 13.255112 14.168035 12.464339 5.690391 4.923265 2.549407 3.827182 6.789269 8.858318 9.705715 10.255581 8.731450 9.878093 10.121491 10.955600 8.127372 12.114134 6.325550 12.940034 4.854332 4.533010 4.062092 2.702637 3.368788 2.144190 1.090304 10.744988 8.237389 10.937155 9.323176 9.704259 11.130984 10.239561 9.512790 10.626165 6.711665 6.941809 1.766974 0.000000 12.723624 12.673776 13.822743 12.061631 4.904209 5.716167 3.857577 2.503029 6.794071 8.871896 9.911544 10.210691 8.740999 10.163813 10.506419 10.763628 8.136581 11.813595 6.330046 12.530828 4.859236 4.050191 4.552296 3.389947 2.680907 2.145118 1.089642 10.688222 8.166701 11.250972 9.778966 9.856121 11.550890 10.559136 10.061031 10.429180 6.946354 6.714818 1.768427 1.774946 0.000000 C17H14ClF7O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2379,-.0383,-1.6494;-5.7318,-2.5894,-.013;-6.8806,-.9286,.7797;-5.1978,-1.7186,1.9061;2.8084,-2.1956,-1.205;4.0229,2.2584,-.1579;6.2479,1.3704,1.0322;5.0311,-3.0839,-.0102;1.0341,.5102,-.4127;-.3806,1.3502,-1.9549;-1.9651,2.0677,.7252;-2.6535,.9733,-.0754;-1.1663,.8515,.2688;-2.2052,2.1892,2.2179;-1.779,3.404,.0348;-3.5925,.0324,.5348;-.1771,.9407,-.8267;-4.6999,-.4521,-.0289;2.1032,.5526,-1.4039;-5.6182,-1.416,.662;3.3467,.0607,-.7319;3.6495,-1.2945,-.6558;4.2546,.9292,-.1355;5.4059,.467,.4824;4.8011,-1.7522,-.0351;5.7145,-.8874,.5596;6.9661,-1.3787,1.2272;-2.8442,1.2346,-1.1089;-.8977,.1566,1.054;-3.1412,2.7243,2.4045;-1.392,2.7621,2.6726;-2.2544,1.222,2.7201;-2.6564,4.0311,.2177;-1.649,3.3038,-1.0425;-.9043,3.9193,.4433;-3.377,-.3096,1.5406;2.2238,1.5763,-1.7542;1.8299,-.085,-2.2437;7.8019,-1.362,.5211;7.2271,-.7412,2.0723;6.84,-2.402,1.5797; 0.3175636 0.0587962 0.0546871 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= 682 682 682 682 682 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= 1.21D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.13D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 675 675 675 675 675 MxSgAt= 41 MxSgA2= 41. 1 2.01225013e+00 3.43909014e-01 1.47486908e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 0.004127449 0.006390174 0.012946007 0.001617480 -0.014612592 0.009966732 0.016519813 0.004275818 -0.003709839 -0.003549370 -0.006600288 -0.012618261 0.009958209 -0.007827921 0.005438599 -0.000321339 0.013869004 0.000072348 -0.010352395 0.007635395 -0.005461668 0.000347196 -0.013772766 -0.000197474 -0.003800824 -0.006130964 -0.009992505 0.001795567 0.007475624 0.014093757 0.001169031 0.005964987 -0.004203991 0.007729571 -0.003273160 0.005593282 -0.007719110 -0.005051337 -0.001322739 0.000516731 -0.000830238 -0.004826356 -0.000061406 0.004272158 0.002141576 -0.003902156 -0.000443552 -0.003065801 0.009473779 -0.001369852 -0.007259424 -0.002755082 -0.000940782 -0.004069749 -0.009408155 0.003076371 0.007735500 -0.010332258 0.009831426 0.001834030 0.002770876 0.001693157 0.001790894 -0.005437093 0.004182730 -0.002119807 0.000457217 -0.006876930 0.000315242 0.005663353 -0.004374889 0.002722965 -0.000513038 0.007445708 -0.000408985 -0.003196589 -0.002115373 -0.001811771 -0.002671139 -0.002199864 -0.002671330 -0.001173183 0.000042600 -0.000522530 -0.000959655 0.000570087 0.001209581 0.001942924 0.000940803 0.000407439 -0.001538799 0.001429614 -0.000623304 -0.000063219 -0.001290612 0.000020529 0.001799742 0.000549190 -0.000964262 -0.001191795 -0.001443515 0.001568222 -0.001716981 0.000511014 -0.001297735 0.001272371 -0.000824657 -0.000247800 0.000679652 0.000457300 -0.001647248 0.002296366 -0.001265108 -0.000743301 -0.001231656 -0.000093894 0.002052827 -0.000269043 0.002665976 -0.000659511 0.002026960 -0.001940844 0.000535861 0.016519813 0.005271325 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1966.25645952143 -1966.25646389985 -0.000004378425 -1966.25646389376 0.000000006093 -1966.25646394691 -0.000000053150 -1966.25646394752 -0.000000000613 -1966.25646394739 0.000000000128 -1966.25646394769 -0.000000000297 -1966.25646394749 0.000000000205 -1966.25646394732 0.000000000165 -1966.25646395 9 1.959957082184e+03 -9.926370962032e+03 3.356072289375e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590789 LenY= 11323081707 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) PT87832S Sun Sep 8 07:46:01 2024 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 0.361613 -0.090991 -0.091935 -0.160297 -0.199143 -0.217607 -0.222054 -0.222112 0.020316 -0.377849 0.244883 0.284113 -0.298840 -0.598279 -0.580629 -0.393969 -0.165278 -0.437205 0.144048 0.521808 0.839719 -0.276994 -0.659454 -0.421192 -0.519041 1.223949 -0.277809 0.195555 0.204447 0.163742 0.167806 0.155344 0.165268 0.160394 0.166388 0.196502 0.207529 0.230045 0.206039 0.175784 0.175384 -0.00000 -101.57341 -24.73096 -24.72459 -24.72453 -24.71742 -24.71737 -24.71424 -24.71422 -19.18327 -19.12744 -10.44885 -10.31963 -10.28824 -10.28796 -10.28356 -10.28330 -10.25727 -10.24739 -10.22109 -10.21897 -10.21374 -10.21147 -10.20158 -10.20049 -10.17678 -10.16104 -10.15917 -9.48783 -7.25257 -7.24252 -7.24232 -1.33300 -1.26236 -1.26174 -1.24785 -1.24744 -1.24729 -1.24082 -1.12204 -1.03594 -0.91052 -0.90743 -0.89148 -0.82800 -0.79726 -0.77900 -0.76851 -0.75078 -0.73292 -0.70390 -0.69412 -0.66623 -0.66118 -0.64621 -0.62866 -0.61359 -0.61117 -0.59060 -0.58009 -0.57698 -0.57366 -0.56087 -0.55525 -0.54834 -0.52374 -0.52027 -0.51722 -0.50193 -0.49748 -0.49041 -0.49011 -0.48638 -0.48162 -0.47933 -0.47479 -0.47058 -0.45902 -0.45274 -0.45104 -0.44816 -0.44123 -0.43755 -0.42977 -0.42884 -0.42513 -0.42272 -0.41494 -0.40864 -0.40427 -0.40118 -0.39354 -0.39078 -0.38516 -0.38311 -0.37973 -0.37694 -0.36163 -0.35309 -0.33624 -0.33096 -0.32546 -0.30523 -0.29317 -0.27164 -0.26216 -0.26122 -0.04522 -0.04071 -0.01956 -0.01942 -0.01114 -0.00668 0.01071 0.01509 0.01852 0.02396 0.02699 0.03517 0.03970 0.04221 0.04604 0.05050 0.05184 0.05404 0.05700 0.05982 0.06485 0.06544 0.07042 0.07052 0.07443 0.07756 0.08266 0.08435 0.08789 0.09220 0.09389 0.09535 0.10163 0.10810 0.10900 0.11071 0.11364 0.11663 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0.56481 0.56725 0.57338 0.57606 0.57969 0.58738 0.59132 0.59359 0.60225 0.60885 0.61088 0.62349 0.63104 0.63384 0.63859 0.64920 0.65433 0.65666 0.66057 0.66586 0.66753 0.67028 0.67541 0.68291 0.68514 0.69283 0.69348 0.70061 0.70988 0.71125 0.71359 0.72031 0.72242 0.72812 0.73336 0.73745 0.74539 0.75109 0.75687 0.75815 0.76485 0.77016 0.77743 0.78192 0.78970 0.79974 0.80563 0.81122 0.82363 0.83321 0.83904 0.85902 0.86313 0.87499 0.87736 0.88786 0.89352 0.90520 0.91815 0.92011 0.93092 0.93356 0.94442 0.95117 0.95860 0.96062 0.96439 0.97506 0.97774 0.99148 1.00188 1.01710 1.02938 1.05292 1.05788 1.06530 1.07082 1.08007 1.08934 1.09240 1.09866 1.12207 1.13251 1.13811 1.14621 1.14962 1.15779 1.17061 1.17371 1.18695 1.20264 1.22265 1.23860 1.24630 1.26298 1.28408 1.30780 1.32374 1.32759 1.33992 1.34286 1.35866 1.36303 1.37812 1.37917 1.39275 1.39691 1.40161 1.40398 1.40585 1.41007 1.41501 1.42154 1.42402 1.42685 1.43367 1.43934 1.44113 1.44550 1.45293 1.46148 1.46544 1.46813 1.47860 1.47944 1.48599 1.48838 1.49060 1.49531 1.50382 1.51739 1.52066 1.52251 1.52488 1.53579 1.54672 1.55266 1.56088 1.56579 1.56798 1.57697 1.58041 1.58896 1.59282 1.61083 1.62359 1.63087 1.63159 1.64347 1.64930 1.65729 1.66028 1.66721 1.67679 1.68658 1.69006 1.69710 1.70115 1.70690 1.71863 1.72316 1.72531 1.73696 1.74431 1.74719 1.74962 1.77819 1.78899 1.79402 1.79857 1.80148 1.81547 1.82749 1.83767 1.84149 1.85623 1.87196 1.87391 1.88263 1.89550 1.90096 1.90734 1.92071 1.93788 1.94860 1.95371 1.96504 1.97534 1.98416 1.99696 2.01148 2.01634 2.03001 2.03198 2.03980 2.05847 2.07134 2.08493 2.08886 2.09838 2.10034 2.11471 2.13176 2.13600 2.15146 2.17334 2.18060 2.18905 2.20130 2.21561 2.22019 2.23814 2.24665 2.25851 2.26893 2.28698 2.31402 2.32015 2.33196 2.34714 2.35881 2.39012 2.40026 2.40588 2.41764 2.43168 2.43636 2.45399 2.47661 2.48802 2.49061 2.51381 2.52682 2.53574 2.55347 2.55533 2.56011 2.56509 2.56808 2.59628 2.59708 2.62344 2.62579 2.63147 2.65751 2.66552 2.67276 2.68405 2.69159 2.69556 2.72066 2.72819 2.74032 2.75228 2.75693 2.77102 2.79794 2.80679 2.82177 2.83911 2.85182 2.86244 2.87529 2.87803 2.88235 2.89597 2.91229 2.91968 2.93277 2.95124 2.98123 2.98761 3.00125 3.02098 3.04059 3.06483 3.07196 3.07508 3.08406 3.10084 3.11088 3.11332 3.12832 3.14080 3.17504 3.18313 3.20568 3.21372 3.22177 3.23623 3.25492 3.26117 3.34436 3.36007 3.40234 3.44173 3.44775 3.52266 3.56787 3.59830 3.63295 3.64724 3.67141 3.69794 3.71682 3.73331 3.73732 3.75192 3.75720 3.76031 3.76471 3.76669 3.77145 3.77431 3.77761 3.77928 3.78944 3.80282 3.81326 3.81734 3.82828 3.82870 3.83855 3.84163 3.84918 3.89460 3.89615 3.90862 3.91670 3.93352 3.93989 3.97854 3.98342 3.98662 3.99828 4.00278 4.03977 4.06853 4.10148 4.13428 4.15023 4.15167 4.17798 4.18186 4.19155 4.24804 4.31653 4.39196 4.53603 4.55382 4.68823 4.77460 4.79700 4.89068 4.89210 4.91694 4.92189 4.95230 5.05697 5.09147 5.26018 5.37599 5.64563 5.88114 6.28880 6.29388 6.30601 6.32965 6.33083 6.35432 6.36046 6.36276 6.37579 6.39309 6.39924 6.42522 6.45261 6.50752 6.53059 6.60102 6.70037 6.72054 6.74536 6.80569 6.83382 9.79870 23.41449 23.46086 23.61817 23.79359 23.79770 23.84812 23.87145 23.88297 23.90119 23.96111 23.97041 23.99456 23.99654 24.01219 24.04230 24.12115 24.19496 25.86243 26.16111 26.60540 49.91369 50.01035 66.73189 66.74878 66.76910 66.77248 66.80154 66.80482 66.84905 215.79688 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 0.378174 -0.100892 -0.101591 -0.160579 -0.210798 -0.213653 -0.225777 -0.226863 0.018587 -0.368240 0.232176 0.260366 -0.238442 -0.593349 -0.574814 -0.455603 -0.216910 -0.318636 0.053873 0.449757 0.865548 -0.417376 -0.402639 -0.450654 -0.556603 1.244816 -0.253555 0.195492 0.206013 0.166977 0.170196 0.158038 0.168226 0.157102 0.166857 0.199195 0.212639 0.220419 0.208042 0.177905 0.176573 -0.00000 2.23194271e+00 7.26032718e-01 1.49245360e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6730 1.8454 3.7934 7.0696 -171.9497 -170.7481 -160.6439 -19.2220 -4.7363 1.5079 -4.1691 -2.9675 7.1367 -19.2220 -4.7363 1.5079 372.8774 0.9793 18.6214 -35.0641 -11.1722 19.9471 13.5687 -17.3468 15.8096 -30.1952 -18214.0582 -2674.5595 -1268.8397 -683.7100 164.7911 137.6089 -6.0867 -33.1560 16.1866 -3682.8793 -3117.0433 -651.3330 -103.8946 -8.2482 25.4326 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1966.2564639 1.858E-9 5.492E-6 -2.9165907,-1.9592354,4.8758262,13.6110626,-5.9595989,0.6071866 C01 [X(C17H14Cl1F7O2)] -2.1546894 0.4716942 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-0.000004381 -0.000004927 -0.000000392 -0.000001996 0.000001727 -0.000001500 0.000001079 -0.000000574 -0.000001332 0.000002866 0.000003905 -0.000001522 0.000002698 0.000002911 -0.000000009 0.000003135 0.000000121 -0.000001708 -0.000000271 0.000002815 -0.000002844 -0.000002001 0.000003511 -0.000002117 -0.000000284 0.000002378 -0.000001828 0.000003668 0.000000551 -0.000001728 -0.000001847 0.000004256 0.000000636 -0.000001263 0.000001763 0.000000724 -0.000002709 -0.000000192 0.000000548 -0.000000241 0.000000596 0.000001799 -0.000001917 -0.000000821 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1566,.3386,1.8882;5.7561,-2.4124,.6623;6.933,-.8646,-.3001;5.3185,-1.8327,-1.3868;-2.8382,-1.981,1.3429;-4.0286,2.2589,-.3935;-6.1804,1.1766,-1.5572;-4.9874,-3.0643,.1748;-1.0446,.6103,.2634;.2796,1.6832,1.7401;1.9992,2.0343,-.9298;2.6521,1.0759,.0539;1.1864,.8838,-.3455;2.3175,1.945,-2.41;1.7666,3.4526,-.4488;3.6293,.0718,-.3657;.1395,1.1137,.6733;4.7088,-.3104,.3182;-2.1652,.7777,1.1817;5.6698,-1.3492,-.179;-3.3674,.1762,.524;-3.6556,-1.1803,.6275;-4.2488,.9369,-.2369;-5.3621,.3738,-.8408;-4.769,-1.7393,.0203;-5.656,-.9822,-.7387;-6.8664,-1.5826,-1.3926;2.7856,1.4851,1.0478;.9652,.0799,-1.0358;3.2581,2.4619,-2.623;1.5254,2.4347,-2.9836;2.4007,.9168,-2.7651;2.6477,4.0603,-.6741;1.5801,3.5053,.6236;.911,3.8909,-.9716;3.4703,-.4135,-1.3217;-2.312,1.8391,1.3748;-1.9323,.2708,2.1173;-7.7388,-1.4779,-.7403;-7.0869,-1.0764,-2.3328;-6.7142,-2.6437,-1.5878; Gaussian 16 GINC-VELLON ALCAMI Optimization Tefluthrin-trans CONF90 water EM64L-G16RevC.01 117 C1[X(C17H14ClF7O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1566,.3386,1.8882;5.7561,-2.4124,.6623;6.933,-.8646,-.3001;5.3185,-1.8327,-1.3868;-2.8382,-1.981,1.3429;-4.0286,2.2589,-.3935;-6.1804,1.1766,-1.5572;-4.9874,-3.0643,.1748;-1.0446,.6103,.2634;.2796,1.6832,1.7401;1.9992,2.0343,-.9298;2.6521,1.0759,.0539;1.1864,.8838,-.3455;2.3175,1.945,-2.41;1.7666,3.4526,-.4488;3.6293,.0718,-.3657;.1395,1.1137,.6733;4.7088,-.3104,.3182;-2.1652,.7777,1.1817;5.6698,-1.3492,-.179;-3.3674,.1762,.524;-3.6556,-1.1803,.6275;-4.2488,.9369,-.2369;-5.3621,.3738,-.8408;-4.769,-1.7393,.0203;-5.656,-.9822,-.7387;-6.8664,-1.5826,-1.3926;2.7856,1.485,1.0478;.9652,.0799,-1.0358;3.2581,2.4619,-2.623;1.5254,2.4347,-2.9836;2.4007,.9168,-2.7651;2.6477,4.0603,-.6741;1.5801,3.5053,.6236;.911,3.8909,-.9716;3.4703,-.4135,-1.3217;-2.312,1.8391,1.3748;-1.9323,.2708,2.1173;-7.7388,-1.4779,-.7403;-7.0869,-1.0764,-2.3328;-6.7142,-2.6437,-1.5878; Optimization Tefluthrin-trans CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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: "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 1.7569 1.3585 1.3584 1.3476 1.3494 1.3494 1.3518 1.3517 1.3504 1.4585 1.2174 1.5207 1.525 1.5167 1.5156 1.5313 1.4627 1.083 1.4787 1.0824 1.0942 1.0938 1.0909 1.0939 1.0897 1.0943 1.3338 1.0839 1.4999 1.4966 1.0887 1.0893 1.3907 1.3908 1.386 1.386 1.3912 1.3914 1.5011 1.0943 1.0903 1.0896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 41 116.0912 120.2751 116.763 116.1938 120.1674 113.3943 122.2709 114.1108 118.5916 113.8744 116.1205 121.6021 115.1401 118.5819 117.0728 114.2147 110.0302 109.4799 112.8986 107.9972 108.447 107.8478 109.3214 112.576 110.0742 108.2833 107.9878 108.4772 126.1842 117.5417 116.2741 122.7725 110.7121 126.5123 123.9566 112.8781 123.1651 107.1154 109.096 108.8486 111.1933 111.238 109.2798 105.9773 106.9069 112.1785 106.8847 112.2286 112.2463 121.7207 121.9846 116.2903 119.5226 118.6577 121.8188 119.7281 118.5903 121.6808 118.4163 119.33 122.2528 118.3607 119.5242 122.1148 115.834 121.8862 122.2744 110.177 110.6694 110.7841 107.9645 108.1421 109.0197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 19 19 17 17 17 14 14 15 15 14 14 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 16 16 28 28 11 11 13 13 28 28 11 11 12 12 29 29 12 12 36 36 1 1 1 16 16 16 9 9 37 37 38 38 19 19 23 23 19 19 22 22 5 5 21 21 6 6 21 21 7 7 23 23 8 8 22 22 24 24 24 25 25 25 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 17 17 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 27 10 13 21 37 38 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 29 17 29 18 36 18 36 18 36 9 10 9 10 9 10 1 20 1 20 2 3 4 2 3 4 22 23 22 23 22 23 5 25 5 25 6 24 6 24 8 26 8 26 7 26 7 26 25 27 25 27 24 27 24 27 39 40 41 39 40 41 -0.3915 -179.7907 178.996 58.5383 -60.6311 1.9444 150.4914 -142.0862 6.4608 -141.5853 3.5689 1.3306 146.4849 -81.6278 159.8312 39.6776 -151.0879 90.3711 -29.7824 63.5238 -55.0172 -175.1707 89.2211 -31.1635 -152.3192 158.8955 38.5109 -82.6448 -57.2278 -177.6124 61.2319 135.3384 -8.0811 -6.8054 -150.2249 142.9338 -37.0531 -146.3478 33.6653 -5.0303 174.9828 124.1274 -55.2441 -165.7407 14.8877 -21.3212 159.3072 0.2084 -179.9287 -179.8045 0.0584 59.9493 -59.241 -179.6493 -119.9272 120.8825 0.4742 85.7233 -93.4886 -155.1632 25.6249 -33.1153 147.6728 0.3041 179.9362 179.5586 -0.8093 -0.1606 -179.8458 -179.4129 0.9019 0.1169 -179.7003 -179.5182 0.6646 -0.1892 179.4535 179.4995 -0.8578 -179.7298 -0.5548 0.6306 179.8057 179.6496 0.4781 -0.5353 -179.7068 -85.4425 33.8869 154.9342 93.6793 -146.9913 -25.944 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00162 0.00209 0.00219 0.00239 0.00301 0.00366 0.00696 0.01232 0.01493 0.01780 0.01870 0.01906 0.01960 0.01980 0.02028 0.02186 0.02482 0.02491 0.02567 0.02746 0.02787 0.02962 0.02997 0.03155 0.03240 0.03381 0.04339 0.04399 0.04548 0.04639 0.05301 0.05503 0.05593 0.05634 0.06332 0.06484 0.07736 0.09701 0.09887 0.11254 0.11873 0.12054 0.12154 0.12219 0.12481 0.13054 0.13676 0.14020 0.14232 0.14698 0.14718 0.15255 0.15487 0.15723 0.16184 0.17414 0.17588 0.17799 0.17910 0.17990 0.18399 0.18840 0.19106 0.19791 0.20697 0.21647 0.21958 0.22128 0.22655 0.22793 0.22943 0.23308 0.23747 0.25200 0.25663 0.26115 0.27416 0.29474 0.30125 0.30522 0.31317 0.31716 0.32008 0.33026 0.33103 0.33121 0.33155 0.33473 0.33569 0.33763 0.33881 0.34118 0.34230 0.34367 0.34527 0.34691 0.34873 0.35395 0.35587 0.35734 0.35870 0.36126 0.37484 0.38356 0.39796 0.41510 0.42458 0.42958 0.45397 0.46560 0.47911 0.48312 0.50368 0.52690 0.61785 0.79376 Angle between quadratic step and forces= 74.44 degrees. 1 2 0.00044923 0.00000013 0.00000008 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 3.32000 2.56719 2.56703 2.54665 2.55008 2.54995 2.55454 2.55433 2.55192 2.75619 2.30055 2.87367 2.88182 2.86613 2.86414 2.89375 2.76401 2.04654 2.79436 2.04549 2.06770 2.06691 2.06158 2.06710 2.05927 2.06795 2.52047 2.04834 2.83435 2.82814 2.05731 2.05849 2.62799 2.62830 2.61918 2.61917 2.62901 2.62935 2.83671 2.06790 2.06038 2.05913 2.02617 2.09920 2.03790 2.02796 2.09732 1.97910 2.13403 1.99161 2.06981 1.98748 2.02668 2.12236 2.00957 2.06964 2.04331 1.99342 1.92039 1.91079 1.97045 1.88491 1.89276 1.88230 1.90802 1.96482 1.92116 1.88990 1.88474 1.89328 2.20233 2.05149 2.02937 2.14278 1.93229 2.20806 2.16345 1.97009 2.14964 1.86952 1.90408 1.89977 1.94069 1.94147 1.90729 1.84965 1.86588 1.95788 1.86549 1.95876 1.95907 2.12443 2.12903 2.02965 2.08606 2.07097 2.12614 2.08965 2.06979 2.12373 2.06675 2.08270 2.13371 2.06578 2.08609 2.13131 2.02168 2.12732 2.13409 1.92295 1.93155 1.93355 1.88434 1.88744 1.90275 -0.00683 -3.13794 3.12407 1.02169 -1.05821 0.03394 2.62657 -2.47987 0.11276 -2.47113 0.06229 0.02322 2.55664 -1.42467 2.78958 0.69251 -2.63698 1.57727 -0.51980 1.10870 -0.96023 -3.05731 1.55720 -0.54390 -2.65847 2.77325 0.67214 -1.44242 -0.99881 -3.09992 1.06870 2.36210 -0.14104 -0.11878 -2.62192 2.49467 -0.64670 -2.55425 0.58757 -0.08779 3.05403 2.16643 -0.96419 -2.89272 0.25984 -0.37213 2.78044 0.00364 -3.14035 -3.13818 0.00102 1.04631 -1.03395 -3.13547 -2.09313 2.10980 0.00828 1.49615 -1.63168 -2.70811 0.44724 -0.57797 2.57738 0.00531 3.14048 3.13389 -0.01413 -0.00280 -3.13890 -3.13135 0.01574 0.00204 -3.13636 -3.13318 0.01160 -0.00330 3.13205 3.13286 -0.01497 -3.13688 -0.00968 0.01101 3.13820 3.13548 0.00834 -0.00934 -3.13648 -1.49125 0.59144 2.70411 1.63501 -2.56548 -0.45281 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00006 -0.00005 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00007 0.00002 0.00000 -0.00002 0.00004 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00006 -0.00004 0.00003 -0.00002 -0.00005 0.00001 0.00002 0.00002 0.00000 0.00009 0.00001 -0.00006 -0.00001 -0.00002 -0.00003 -0.00000 -0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00004 -0.00005 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00017 -0.00022 -0.00007 -0.00005 -0.00004 0.00006 0.00001 0.00005 0.00000 -0.00014 -0.00001 -0.00018 -0.00004 -0.00010 -0.00011 -0.00014 -0.00009 -0.00010 -0.00013 -0.00007 -0.00008 -0.00011 -0.00018 -0.00020 -0.00018 -0.00013 -0.00015 -0.00013 -0.00018 -0.00020 -0.00017 -0.00007 0.00009 -0.00013 0.00002 -0.00096 -0.00090 -0.00099 -0.00092 -0.00092 -0.00085 0.00049 0.00045 0.00050 0.00045 0.00035 0.00030 0.00007 -0.00013 0.00001 -0.00020 0.00046 0.00048 0.00042 0.00065 0.00067 0.00061 0.00036 0.00048 0.00038 0.00050 0.00033 0.00045 0.00011 0.00013 -0.00001 0.00001 -0.00013 -0.00014 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00004 -0.00000 0.00002 -0.00000 0.00002 -0.00035 -0.00035 -0.00033 -0.00038 -0.00037 -0.00036 -0.00003 0.00006 -0.00005 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00007 0.00002 0.00000 -0.00002 0.00004 0.00000 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00006 -0.00004 0.00003 -0.00002 -0.00005 0.00001 0.00002 0.00002 0.00000 0.00009 0.00001 -0.00006 -0.00001 -0.00002 -0.00003 -0.00000 -0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00004 -0.00005 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00017 -0.00022 -0.00007 -0.00005 -0.00004 0.00006 0.00001 0.00005 0.00000 -0.00014 -0.00001 -0.00018 -0.00004 -0.00010 -0.00011 -0.00014 -0.00009 -0.00010 -0.00013 -0.00007 -0.00008 -0.00011 -0.00018 -0.00020 -0.00018 -0.00013 -0.00015 -0.00013 -0.00018 -0.00020 -0.00017 -0.00007 0.00009 -0.00013 0.00002 -0.00096 -0.00090 -0.00099 -0.00092 -0.00092 -0.00085 0.00049 0.00045 0.00050 0.00045 0.00035 0.00030 0.00007 -0.00013 0.00001 -0.00020 0.00046 0.00048 0.00042 0.00065 0.00067 0.00061 0.00036 0.00048 0.00038 0.00050 0.00033 0.00045 0.00011 0.00013 -0.00001 0.00001 -0.00013 -0.00014 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00004 -0.00000 0.00002 -0.00000 0.00002 -0.00035 -0.00035 -0.00033 -0.00038 -0.00037 -0.00036 3.31997 2.56725 2.56699 2.54666 2.55008 2.54996 2.55453 2.55433 2.55192 2.75612 2.30058 2.87367 2.88180 2.86617 2.86414 2.89377 2.76403 2.04654 2.79434 2.04549 2.06770 2.06690 2.06158 2.06709 2.05928 2.06795 2.52046 2.04834 2.83438 2.82817 2.05732 2.05849 2.62798 2.62831 2.61920 2.61918 2.62901 2.62934 2.83673 2.06790 2.06037 2.05913 2.02619 2.09916 2.03796 2.02793 2.09735 1.97909 2.13398 1.99162 2.06983 1.98750 2.02669 2.12245 2.00959 2.06959 2.04329 1.99340 1.92036 1.91078 1.97045 1.88493 1.89275 1.88233 1.90801 1.96481 1.92113 1.88993 1.88476 1.89329 2.20231 2.05148 2.02940 2.14276 1.93231 2.20806 2.16347 1.97010 2.14962 1.86950 1.90412 1.89979 1.94067 1.94148 1.90726 1.84964 1.86585 1.95785 1.86551 1.95879 1.95908 2.12447 2.12898 2.02966 2.08608 2.07096 2.12613 2.08965 2.06979 2.12373 2.06676 2.08271 2.13370 2.06578 2.08609 2.13131 2.02170 2.12732 2.13407 1.92294 1.93155 1.93354 1.88434 1.88743 1.90277 -0.00701 -3.13816 3.12400 1.02163 -1.05826 0.03399 2.62658 -2.47982 0.11276 -2.47127 0.06228 0.02305 2.55660 -1.42478 2.78947 0.69237 -2.63707 1.57718 -0.51993 1.10863 -0.96031 -3.05741 1.55702 -0.54411 -2.65865 2.77312 0.67199 -1.44255 -0.99899 -3.10012 1.06853 2.36203 -0.14096 -0.11891 -2.62190 2.49370 -0.64759 -2.55524 0.58665 -0.08871 3.05318 2.16693 -0.96375 -2.89222 0.26029 -0.37177 2.78074 0.00371 -3.14048 -3.13818 0.00082 1.04678 -1.03347 -3.13505 -2.09248 2.11046 0.00888 1.49651 -1.63121 -2.70773 0.44774 -0.57764 2.57783 0.00541 3.14061 3.13388 -0.01412 -0.00293 -3.13904 -3.13136 0.01572 0.00206 -3.13634 -3.13318 0.01160 -0.00330 3.13207 3.13286 -0.01494 -3.13687 -0.00970 0.01099 3.13816 3.13548 0.00837 -0.00934 -3.13645 -1.49160 0.59109 2.70378 1.63463 -2.56586 -0.45317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001696 0.000449 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.536957e-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 1.7569 1.3585 1.3584 1.3476 1.3494 1.3494 1.3518 1.3517 1.3504 1.4585 1.2174 1.5207 1.525 1.5167 1.5156 1.5313 1.4627 1.083 1.4787 1.0824 1.0942 1.0938 1.0909 1.0939 1.0897 1.0943 1.3338 1.0839 1.4999 1.4966 1.0887 1.0893 1.3907 1.3908 1.386 1.386 1.3912 1.3914 1.5011 1.0943 1.0903 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 116.0912 120.2751 116.763 116.1938 120.1674 113.3943 122.2709 114.1108 118.5916 113.8744 116.1205 121.6021 115.1401 118.5819 117.0728 114.2147 110.0302 109.4799 112.8986 107.9972 108.447 107.8478 109.3214 112.576 110.0742 108.2833 107.9878 108.4772 126.1842 117.5417 116.2741 122.7725 110.7121 126.5123 123.9566 112.8781 123.1651 107.1154 109.096 108.8486 111.1933 111.238 109.2798 105.9773 106.9069 112.1785 106.8847 112.2286 112.2463 121.7207 121.9846 116.2903 119.5226 118.6577 121.8188 119.7281 118.5903 121.6808 118.4163 119.33 122.2528 118.3607 119.5242 122.1148 115.834 121.8862 122.2744 110.177 110.6694 110.7841 107.9645 108.1421 109.0197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 19 19 17 17 17 14 14 15 15 14 14 15 15 12 12 12 13 13 13 15 15 15 12 12 12 13 13 13 14 14 14 16 16 28 28 11 11 13 13 28 28 11 11 12 12 29 29 12 12 36 36 1 1 1 16 16 16 9 9 37 37 38 38 19 19 23 23 19 19 22 22 5 5 21 21 6 6 21 21 7 7 23 23 8 8 22 22 24 24 24 25 25 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 17 17 19 19 19 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 27 10 13 21 37 38 16 28 16 28 17 29 17 29 30 31 32 30 31 32 30 31 32 33 34 35 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2644.1084070942 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 -0.0427547080 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.070850 0.000000 3.064637 2.169498 0.000000 3.932750 2.174040 2.173663 0.000000 8.342333 8.632052 9.971093 8.602662 0.000000 9.657199 10.893927 11.398377 10.251711 4.733859 0.000000 11.878545 12.660496 13.330735 11.887391 5.436156 2.675038 0.000000 10.835828 10.774321 12.130936 10.496029 2.675263 5.438628 4.733731 0.000000 6.416254 7.452912 8.132354 7.012900 3.331299 3.471864 5.478290 5.390363 0.000000 5.061056 6.922970 7.410883 6.894182 4.827563 4.841991 7.270570 7.261581 2.255106 0.000000 4.559082 6.035064 5.756965 5.116671 6.684925 6.055804 8.248322 8.719357 3.565933 3.195072 0.000000 3.190651 4.708857 4.713508 4.200692 6.414843 6.799422 8.978830 8.690104 3.731806 2.973304 1.520682 0.000000 4.587915 5.723931 6.006917 5.053580 5.220661 5.393464 7.471495 7.346649 2.328668 2.410570 1.524995 1.531304 0.000000 5.395844 6.344280 5.800736 4.931936 7.488634 6.666226 8.575082 9.226867 4.498008 4.630875 1.516692 2.634082 2.582223 0.000000 5.162374 7.179746 6.734425 6.436669 7.344253 5.917107 8.340438 9.406055 4.060563 3.183187 1.515636 2.585601 2.635486 2.534358 0.000000 2.735557 3.427972 3.434432 2.742856 6.997337 7.964241 9.943424 9.185589 4.746735 4.272170 2.612846 1.462654 2.574488 3.067446 3.860902 0.000000 5.219908 6.631731 7.142317 6.304561 4.346599 4.452309 6.702285 6.632462 1.350418 1.217401 2.622124 2.588065 1.478710 3.865395 3.062082 3.787328 0.000000 1.756867 2.373494 2.374123 2.365627 7.797345 9.135155 11.149141 10.080694 5.826879 5.061028 3.794349 2.494356 3.778137 4.271805 4.837893 1.333775 4.799234 0.000000 7.368897 8.555397 9.363289 8.331775 2.844235 2.854378 4.876739 4.872340 1.458512 2.666282 4.835265 4.956578 3.684676 5.861579 5.027147 6.039037 2.383979 7.013010 0.000000 2.717553 1.358496 1.358416 1.347631 8.666080 10.350046 12.194487 10.800053 7.008419 6.475468 5.048230 3.878361 5.011479 5.202579 6.193929 2.493457 6.113571 1.499873 8.231794 0.000000 8.633992 9.484686 10.385621 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2.738388 2.357642 0.000000 11.205163 11.586388 12.597150 11.026440 3.642901 3.643082 2.367545 2.369952 4.980437 6.962769 8.230214 8.595823 7.103087 8.656640 8.651282 9.352375 6.322515 10.440146 4.355525 11.345473 2.858947 2.430522 2.431975 1.391211 1.391392 0.000000 12.609809 12.815646 13.861231 12.187513 4.885559 4.879417 2.847967 2.860588 6.437772 8.458484 9.586186 9.988153 8.486887 9.890578 10.038545 10.674886 7.785994 11.769944 5.856610 12.596965 4.360021 3.814771 3.812507 2.528862 2.533755 1.501123 0.000000 2.764442 4.915552 4.953664 4.832243 6.612712 7.007834 9.341846 9.048627 4.006347 2.607371 2.197914 1.082981 2.204572 3.519508 2.673785 2.169556 2.698100 2.730351 5.002887 4.225667 6.312443 6.983506 7.171741 8.437177 8.277959 8.974318 10.417656 0.000000 5.117037 5.661131 6.086747 4.767924 4.936744 5.486225 7.248019 6.839900 2.451160 3.278089 2.213547 2.241715 1.082424 2.682502 3.515894 2.747176 2.161299 4.000049 3.899182 4.990957 4.605781 5.070094 5.343972 6.337059 6.107848 6.712342 8.014071 3.103119 0.000000 5.335068 6.386868 5.474199 4.921130 8.522481 7.622845 9.585009 10.312783 5.502016 5.339816 2.152769 3.074728 3.459657 1.094180 2.816569 3.308475 4.733705 4.294287 6.835512 5.129724 7.682733 8.463436 8.023213 9.046706 9.437751 9.740213 10.971657 3.827746 3.667488 0.000000 6.427562 7.395006 6.879631 5.928607 7.566930 6.130809 7.937015 9.090090 4.525043 4.942701 2.145478 3.513216 3.078949 1.093761 2.742253 4.106554 4.127764 5.345269 5.806571 6.273741 6.429857 7.276718 6.567253 7.501704 8.128030 8.263517 9.438854 4.329219 3.106904 1.770050 0.000000 5.438924 5.838610 5.458172 4.239477 7.260779 6.982965 8.669551 8.892394 4.597305 5.038135 2.185895 2.834689 2.707405 1.090942 3.492513 2.825048 4.119923 4.042282 6.036892 4.744427 6.681081 7.251578 7.113885 8.016086 8.137406 8.521808 9.695855 3.874120 2.398231 1.772798 1.765755 0.000000 5.168237 7.303681 6.539000 6.509129 8.406030 6.920781 9.329035 10.477340 5.139490 4.133617 2.142607 3.071889 3.511907 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0.3175636 0.0587962 0.0546871 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= 1.21D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.13D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 675 675 675 675 675 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25646394739 -1966.25646394739 0.000000000001 -1966.25646395 2 1.959957081920e+03 -9.926370960614e+03 3.356072288222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590789 LenY= 11323081707 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12807 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.40D+02 7.13D+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= 4.51D+01 1.46D+00. 123 vectors produced by pass 2 Test12= 6.14D-14 1.00D-09 XBig12= 4.70D-01 5.55D-02. 123 vectors produced by pass 3 Test12= 6.14D-14 1.00D-09 XBig12= 2.94D-03 4.79D-03. 123 vectors produced by pass 4 Test12= 6.14D-14 1.00D-09 XBig12= 1.05D-05 2.65D-04. 112 vectors produced by pass 5 Test12= 6.14D-14 1.00D-09 XBig12= 1.67D-08 1.05D-05. 63 vectors produced by pass 6 Test12= 6.14D-14 1.00D-09 XBig12= 2.33D-11 3.62D-07. 3 vectors produced by pass 7 Test12= 6.14D-14 1.00D-09 XBig12= 2.99D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 793 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.170 4.719 297.356 45.407 2.478 270.010 357.879 7.768 324.285 54.360 4.982 287.773 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45871.900S Sun Sep 8 09:22:38 2024 -101.57341 -24.73096 -24.72459 -24.72453 -24.71742 -24.71737 -24.71424 -24.71422 -19.18327 -19.12744 -10.44885 -10.31963 -10.28824 -10.28796 -10.28356 -10.28330 -10.25727 -10.24739 -10.22109 -10.21897 -10.21374 -10.21147 -10.20158 -10.20049 -10.17678 -10.16103 -10.15917 -9.48783 -7.25257 -7.24252 -7.24232 -1.33300 -1.26236 -1.26174 -1.24785 -1.24744 -1.24729 -1.24082 -1.12204 -1.03594 -0.91052 -0.90743 -0.89148 -0.82800 -0.79726 -0.77900 -0.76851 -0.75078 -0.73292 -0.70390 -0.69412 -0.66623 -0.66118 -0.64621 -0.62866 -0.61359 -0.61117 -0.59060 -0.58009 -0.57698 -0.57366 -0.56087 -0.55525 -0.54834 -0.52374 -0.52027 -0.51722 -0.50193 -0.49748 -0.49041 -0.49011 -0.48638 -0.48162 -0.47933 -0.47479 -0.47058 -0.45902 -0.45274 -0.45104 -0.44816 -0.44123 -0.43755 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1.94860 1.95371 1.96504 1.97534 1.98416 1.99696 2.01148 2.01634 2.03001 2.03198 2.03980 2.05847 2.07134 2.08493 2.08886 2.09838 2.10034 2.11471 2.13176 2.13600 2.15146 2.17334 2.18060 2.18905 2.20130 2.21561 2.22019 2.23814 2.24665 2.25851 2.26893 2.28698 2.31402 2.32015 2.33196 2.34714 2.35881 2.39012 2.40026 2.40588 2.41764 2.43168 2.43636 2.45399 2.47661 2.48802 2.49061 2.51381 2.52682 2.53574 2.55347 2.55533 2.56011 2.56509 2.56808 2.59628 2.59708 2.62344 2.62579 2.63147 2.65751 2.66552 2.67276 2.68405 2.69159 2.69556 2.72066 2.72819 2.74032 2.75228 2.75693 2.77102 2.79794 2.80679 2.82177 2.83911 2.85182 2.86244 2.87529 2.87803 2.88235 2.89597 2.91229 2.91968 2.93277 2.95124 2.98123 2.98761 3.00125 3.02098 3.04059 3.06483 3.07196 3.07508 3.08406 3.10084 3.11088 3.11332 3.12832 3.14080 3.17504 3.18313 3.20568 3.21372 3.22177 3.23623 3.25492 3.26117 3.34436 3.36007 3.40234 3.44173 3.44775 3.52266 3.56787 3.59830 3.63295 3.64724 3.67141 3.69794 3.71682 3.73331 3.73732 3.75192 3.75720 3.76031 3.76471 3.76669 3.77145 3.77431 3.77761 3.77928 3.78944 3.80282 3.81326 3.81734 3.82828 3.82870 3.83855 3.84163 3.84918 3.89460 3.89615 3.90862 3.91670 3.93352 3.93989 3.97854 3.98342 3.98662 3.99828 4.00278 4.03977 4.06853 4.10148 4.13428 4.15023 4.15167 4.17798 4.18186 4.19155 4.24804 4.31653 4.39196 4.53603 4.55382 4.68823 4.77460 4.79700 4.89068 4.89210 4.91694 4.92189 4.95230 5.05697 5.09147 5.26018 5.37599 5.64563 5.88114 6.28880 6.29388 6.30601 6.32965 6.33083 6.35432 6.36046 6.36276 6.37579 6.39309 6.39924 6.42522 6.45261 6.50752 6.53059 6.60102 6.70037 6.72054 6.74536 6.80569 6.83382 9.79870 23.41449 23.46086 23.61817 23.79359 23.79770 23.84812 23.87145 23.88297 23.90119 23.96111 23.97041 23.99456 23.99654 24.01219 24.04230 24.12115 24.19496 25.86243 26.16111 26.60540 49.91369 50.01035 66.73189 66.74878 66.76910 66.77248 66.80154 66.80482 66.84905 215.79688 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 0.378174 -0.100892 -0.101591 -0.160579 -0.210798 -0.213653 -0.225777 -0.226863 0.018587 -0.368240 0.232176 0.260366 -0.238442 -0.593349 -0.574814 -0.455603 -0.216910 -0.318636 0.053873 0.449757 0.865548 -0.417376 -0.402639 -0.450654 -0.556603 1.244816 -0.253555 0.195492 0.206013 0.166977 0.170196 0.158038 0.168226 0.157102 0.166857 0.199195 0.212639 0.220419 0.208042 0.177905 0.176573 -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 0.378174 -0.100892 -0.101591 -0.160579 -0.210798 -0.213653 -0.225777 -0.226863 0.018587 -0.368240 0.232176 0.455858 -0.032428 -0.098138 -0.082629 -0.256408 -0.216910 -0.318636 0.486931 0.449757 0.865548 -0.417376 -0.402639 -0.450654 -0.556603 1.244816 0.308965 -0.00000 2.23194282e+00 7.26032662e-01 1.49245363e+00 3.59169749e+02 4.71877668e+00 2.97356282e+02 4.54074207e+01 2.47810636e+00 2.70009905e+02 -5.7761 -0.0017 -0.0012 0.0002 4.3879 7.2837 12.7728 19.2234 20.8190 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 12.6182 18.0022 20.8090 28.1423 35.3591 47.4275 54.8754 63.1819 76.3374 110.9462 115.1829 131.1626 132.6811 158.3113 163.8699 179.4577 194.5976 199.1826 213.4730 221.0995 245.6762 254.5747 273.1714 284.5569 297.9382 298.8413 314.5610 337.9177 345.5109 357.0928 370.6368 391.0210 404.5760 413.9671 447.0719 453.8878 467.9774 478.2806 482.5632 535.4243 547.1536 567.7278 608.5338 614.5188 642.5307 651.5567 662.7612 686.2906 712.4161 715.8026 734.3394 759.1345 786.3697 836.7239 878.5651 899.4982 930.3094 937.9870 947.4158 958.9128 984.3960 986.7772 1004.5929 1033.5776 1037.3373 1044.6257 1053.6908 1072.5213 1072.9763 1095.2305 1102.1761 1108.7356 1114.6103 1125.9980 1163.1396 1189.0534 1243.0474 1265.4200 1270.7844 1273.2916 1311.5132 1328.8685 1339.7169 1381.9372 1397.0181 1410.3867 1414.3399 1415.5573 1420.8381 1454.2789 1454.7379 1471.0483 1471.7421 1477.6037 1487.3889 1496.4056 1499.4392 1499.7979 1506.3671 1632.8196 1688.6997 1693.6268 1698.2869 3026.5787 3030.1519 3042.6353 3083.8733 3087.2197 3092.5997 3107.9120 3112.0915 3127.1173 3140.0841 3148.2347 3173.4395 3182.8807 3194.1156 8.9562 14.5750 10.3375 9.3408 5.5544 16.0930 1.0353 7.7848 5.7591 5.7031 5.9452 12.4576 6.5938 4.6135 4.4193 1.8501 6.3200 3.6809 1.8825 4.8608 3.7800 2.4139 5.6547 2.9917 5.5762 4.1842 8.7080 5.5778 5.6892 6.9627 11.2992 3.8499 2.9031 12.3744 3.7885 13.6787 5.9155 8.8849 6.0984 3.7571 9.6481 7.1262 7.5005 9.1082 6.1985 7.3904 4.7500 12.1674 7.6157 4.5136 8.6438 5.6278 6.8020 5.2855 2.9776 4.8070 1.7414 4.8723 5.0522 5.5323 1.4703 1.8591 1.5491 2.0944 2.0832 9.2766 1.4941 1.8821 1.9198 5.2998 1.8468 4.9917 5.5761 1.8958 2.4201 3.6668 2.8457 1.2348 4.5525 7.0837 2.0002 1.3610 4.5937 1.3826 2.9268 1.3257 1.4301 1.6825 1.2372 1.3239 1.7569 1.0806 1.0645 1.0528 1.0554 1.1003 1.2353 3.5182 7.9630 8.2929 11.7788 9.4344 8.3111 1.0374 1.0378 1.0414 1.1024 1.1020 1.0576 1.0949 1.1013 1.0993 1.1041 1.1105 1.0897 1.0888 1.0879 0.0008 0.0028 0.0026 0.0044 0.0041 0.0213 0.0018 0.0183 0.0198 0.0414 0.0465 0.1263 0.0684 0.0681 0.0699 0.0351 0.1410 0.0860 0.0505 0.1400 0.1344 0.0922 0.2486 0.1427 0.2916 0.2202 0.5077 0.3753 0.4002 0.5231 0.9145 0.3468 0.2800 1.2494 0.4461 1.6603 0.7633 1.1975 0.8367 0.6346 1.7018 1.3533 1.6365 2.0265 1.5077 1.8485 1.2293 3.3765 2.2773 1.3626 2.7463 1.9109 2.4782 2.1802 1.3541 2.2915 0.8880 2.5257 2.6718 2.9972 0.8394 1.0666 0.9211 1.3182 1.3208 5.9643 0.9773 1.2756 1.3022 3.7456 1.3218 3.6154 4.0815 1.4162 1.9291 3.0545 2.5907 1.1650 4.3315 6.7665 2.0271 1.4160 4.8578 1.5557 3.3655 1.5538 1.6855 1.9863 1.4715 1.6497 2.1906 1.3777 1.3585 1.3543 1.3756 1.4517 1.6363 4.6627 10.6460 13.0266 19.7905 15.9441 14.1232 5.5987 5.6143 5.6801 6.1770 6.1882 5.9596 6.2313 6.2842 6.3335 6.4143 6.4849 6.4660 6.4990 6.5395 0.4703 0.1552 0.2025 0.1389 0.6990 0.4688 0.6189 3.4131 0.6858 0.6327 2.5382 0.3832 1.2973 2.7126 2.1120 0.3043 1.3725 2.8147 1.4656 3.8029 3.9139 6.4084 1.3585 4.1123 6.1779 5.0876 7.4519 20.2911 4.8518 6.0107 0.1518 1.5106 0.9218 0.0244 21.4983 0.0007 4.6172 15.9952 0.7183 15.9625 4.0345 1.7194 50.8606 4.9039 26.9877 5.8086 5.2470 0.0284 33.8644 0.9637 7.1389 35.7868 157.1727 73.0146 216.4346 62.3505 121.2060 71.2877 61.7527 32.6998 34.7939 31.0022 70.9807 62.7178 14.7193 468.2813 16.8172 55.5130 348.0634 668.5736 120.0169 21.1154 57.5116 263.5855 579.0627 155.5240 335.4454 36.0308 252.5457 196.3605 49.0819 10.3446 21.0992 117.2528 1.6933 12.4641 23.4649 0.4787 5.1850 66.1341 89.3587 19.9736 6.8514 7.5087 28.6927 11.7715 11.7528 595.5951 31.4531 0.0750 16.7192 590.6100 225.7597 22.2548 68.8990 10.1625 12.7312 69.0588 11.8350 10.9021 34.4785 19.3115 6.0846 3.5130 0.4698 3.2014 7.2094 -0.08 0.15 0.02 -0.20 0.10 -0.09 -0.08 0.13 0.01 -0.11 -0.03 -0.06 0.12 -0.08 0.07 -0.07 -0.00 -0.07 -0.01 0.13 -0.07 0.18 0.05 0.06 0.00 -0.13 -0.00 -0.00 -0.12 0.01 0.05 -0.13 0.05 0.01 -0.07 0.02 0.00 -0.14 0.00 0.07 -0.16 0.06 0.10 -0.11 0.09 -0.03 -0.05 -0.01 0.00 -0.13 0.00 -0.07 0.04 -0.01 -0.00 -0.12 -0.01 -0.11 0.06 -0.04 0.02 -0.05 0.00 0.09 -0.03 0.03 -0.01 0.01 -0.03 0.02 0.08 -0.04 0.12 0.04 0.03 0.08 0.10 -0.01 0.11 0.17 -0.01 0.01 -0.03 0.03 -0.02 -0.18 -0.02 0.09 -0.14 0.08 0.09 -0.21 0.07 0.03 -0.18 0.02 0.12 -0.08 0.11 0.09 -0.08 0.09 0.12 -0.16 0.10 -0.03 -0.11 -0.03 -0.04 -0.12 -0.03 0.02 -0.15 0.01 0.11 0.19 -0.02 0.09 0.20 -0.03 0.17 0.17 0.01 -0.04 0.12 0.02 0.05 -0.03 -0.18 0.04 -0.12 -0.00 0.09 -0.18 -0.12 -0.21 0.03 0.28 0.20 0.05 -0.27 0.18 -0.00 -0.28 -0.23 -0.02 0.29 0.00 0.05 0.01 0.00 0.11 0.04 -0.02 -0.02 0.07 0.00 0.00 0.02 0.00 0.01 0.02 -0.02 -0.09 0.08 -0.03 0.01 0.13 0.02 -0.05 -0.02 0.00 0.06 0.03 0.01 -0.01 -0.03 -0.00 0.05 0.01 0.05 -0.09 -0.08 -0.00 0.04 0.00 -0.11 0.02 0.14 0.09 0.03 -0.14 0.08 0.01 -0.14 -0.12 -0.00 0.14 -0.02 -0.01 0.00 -0.03 -0.03 0.01 -0.00 0.05 0.04 0.01 -0.02 -0.01 -0.03 -0.11 0.10 -0.03 -0.11 0.11 -0.02 -0.12 0.03 -0.05 -0.01 0.15 -0.02 0.06 0.13 -0.05 0.01 0.16 0.06 -0.13 -0.05 0.01 0.05 0.01 -0.01 0.05 0.01 -0.03 -0.07 0.01 -0.01 -0.01 -0.01 -0.06 -0.01 0.04 0.21 -0.14 -0.12 0.11 -0.03 0.03 -0.07 -0.01 -0.27 -0.19 0.17 0.03 -0.03 -0.07 0.08 -0.07 -0.03 -0.07 0.00 0.04 -0.15 0.04 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Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H14ClF7O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1566,.3386,1.8882;5.7561,-2.4124,.6623;6.933,-.8646,-.3001;5.3185,-1.8327,-1.3868;-2.8382,-1.981,1.3429;-4.0286,2.2589,-.3935;-6.1804,1.1766,-1.5572;-4.9874,-3.0643,.1748;-1.0446,.6103,.2634;.2796,1.6832,1.7401;1.9992,2.0343,-.9298;2.6521,1.0759,.0539;1.1864,.8838,-.3455;2.3175,1.945,-2.41;1.7666,3.4526,-.4488;3.6293,.0718,-.3657;.1395,1.1137,.6733;4.7088,-.3104,.3182;-2.1652,.7777,1.1817;5.6698,-1.3492,-.179;-3.3674,.1762,.524;-3.6556,-1.1803,.6275;-4.2488,.9369,-.2369;-5.3621,.3738,-.8408;-4.769,-1.7393,.0203;-5.656,-.9822,-.7387;-6.8664,-1.5826,-1.3926;2.7856,1.485,1.0478;.9652,.0799,-1.0358;3.2581,2.4619,-2.623;1.5254,2.4347,-2.9836;2.4007,.9168,-2.7651;2.6477,4.0603,-.6741;1.5801,3.5053,.6236;.911,3.8909,-.9716;3.4703,-.4135,-1.3217;-2.312,1.8391,1.3748;-1.9323,.2708,2.1173;-7.7388,-1.4779,-.7403;-7.0869,-1.0764,-2.3328;-6.7142,-2.6437,-1.5878; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tefluthrin-trans CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 2644.1084070942 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 -0.0427547080 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.070850 0.000000 3.064637 2.169498 0.000000 3.932750 2.174040 2.173663 0.000000 8.342333 8.632052 9.971093 8.602662 0.000000 9.657199 10.893927 11.398377 10.251711 4.733859 0.000000 11.878545 12.660496 13.330735 11.887391 5.436156 2.675038 0.000000 10.835828 10.774321 12.130936 10.496029 2.675263 5.438628 4.733731 0.000000 6.416254 7.452912 8.132354 7.012900 3.331299 3.471864 5.478290 5.390363 0.000000 5.061056 6.922970 7.410883 6.894182 4.827563 4.841991 7.270570 7.261581 2.255106 0.000000 4.559082 6.035064 5.756965 5.116671 6.684925 6.055804 8.248322 8.719357 3.565933 3.195072 0.000000 3.190651 4.708857 4.713508 4.200692 6.414843 6.799422 8.978830 8.690104 3.731806 2.973304 1.520682 0.000000 4.587915 5.723931 6.006917 5.053580 5.220661 5.393464 7.471495 7.346649 2.328668 2.410570 1.524995 1.531304 0.000000 5.395844 6.344280 5.800736 4.931936 7.488634 6.666226 8.575082 9.226867 4.498008 4.630875 1.516692 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0.3175636 0.0587962 0.0546871 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= 1.21D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.13D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 675 675 675 675 675 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25646394734 -1966.25646394714 0.000000000197 -1966.25646395 2 1.959957081951e+03 -9.926370961062e+03 3.356072288637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590789 LenY= 11323081707 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.14621 1.14962 1.15779 1.17061 1.17371 1.18695 1.20264 1.22265 1.23860 1.24630 1.26298 1.28408 1.30780 1.32374 1.32759 1.33992 1.34286 1.35866 1.36303 1.37812 1.37917 1.39275 1.39691 1.40161 1.40398 1.40585 1.41007 1.41501 1.42154 1.42402 1.42685 1.43367 1.43934 1.44113 1.44550 1.45293 1.46148 1.46544 1.46813 1.47860 1.47944 1.48599 1.48838 1.49060 1.49531 1.50382 1.51739 1.52066 1.52251 1.52488 1.53579 1.54672 1.55266 1.56088 1.56579 1.56798 1.57697 1.58041 1.58896 1.59282 1.61083 1.62359 1.63087 1.63159 1.64347 1.64930 1.65729 1.66028 1.66721 1.67679 1.68658 1.69006 1.69710 1.70115 1.70690 1.71863 1.72316 1.72531 1.73696 1.74431 1.74719 1.74962 1.77819 1.78899 1.79402 1.79857 1.80148 1.81547 1.82749 1.83767 1.84149 1.85623 1.87196 1.87391 1.88263 1.89550 1.90096 1.90734 1.92071 1.93788 1.94860 1.95371 1.96504 1.97534 1.98416 1.99696 2.01148 2.01634 2.03001 2.03198 2.03980 2.05847 2.07134 2.08493 2.08886 2.09838 2.10034 2.11471 2.13176 2.13600 2.15146 2.17334 2.18060 2.18905 2.20130 2.21561 2.22019 2.23814 2.24665 2.25851 2.26893 2.28698 2.31402 2.32015 2.33196 2.34714 2.35881 2.39012 2.40026 2.40588 2.41764 2.43168 2.43636 2.45399 2.47661 2.48802 2.49061 2.51381 2.52682 2.53574 2.55347 2.55533 2.56011 2.56509 2.56808 2.59628 2.59708 2.62344 2.62579 2.63147 2.65751 2.66552 2.67276 2.68405 2.69159 2.69556 2.72066 2.72819 2.74032 2.75228 2.75693 2.77102 2.79794 2.80679 2.82177 2.83911 2.85182 2.86244 2.87529 2.87803 2.88235 2.89597 2.91229 2.91968 2.93277 2.95124 2.98123 2.98761 3.00125 3.02098 3.04059 3.06483 3.07196 3.07508 3.08406 3.10084 3.11088 3.11332 3.12832 3.14080 3.17504 3.18313 3.20568 3.21372 3.22177 3.23623 3.25492 3.26117 3.34436 3.36007 3.40234 3.44173 3.44775 3.52266 3.56787 3.59830 3.63295 3.64724 3.67141 3.69794 3.71682 3.73331 3.73732 3.75192 3.75720 3.76031 3.76471 3.76669 3.77145 3.77431 3.77761 3.77928 3.78944 3.80282 3.81326 3.81734 3.82828 3.82870 3.83855 3.84163 3.84918 3.89460 3.89615 3.90862 3.91670 3.93352 3.93989 3.97854 3.98342 3.98662 3.99828 4.00278 4.03977 4.06853 4.10148 4.13428 4.15023 4.15167 4.17798 4.18186 4.19155 4.24804 4.31653 4.39196 4.53603 4.55382 4.68823 4.77460 4.79700 4.89068 4.89210 4.91694 4.92189 4.95230 5.05697 5.09147 5.26018 5.37599 5.64563 5.88114 6.28880 6.29388 6.30601 6.32965 6.33083 6.35432 6.36046 6.36276 6.37579 6.39309 6.39924 6.42522 6.45261 6.50752 6.53059 6.60102 6.70037 6.72054 6.74536 6.80569 6.83382 9.79870 23.41449 23.46086 23.61817 23.79359 23.79770 23.84812 23.87145 23.88297 23.90119 23.96111 23.97041 23.99456 23.99654 24.01219 24.04230 24.12115 24.19496 25.86243 26.16111 26.60540 49.91369 50.01035 66.73189 66.74878 66.76910 66.77248 66.80154 66.80482 66.84905 215.79688 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 0.378174 -0.100892 -0.101591 -0.160579 -0.210798 -0.213653 -0.225777 -0.226863 0.018587 -0.368240 0.232176 0.260366 -0.238442 -0.593349 -0.574814 -0.455603 -0.216910 -0.318636 0.053873 0.449757 0.865548 -0.417376 -0.402639 -0.450654 -0.556603 1.244816 -0.253555 0.195492 0.206013 0.166977 0.170196 0.158038 0.168226 0.157102 0.166857 0.199195 0.212639 0.220419 0.208042 0.177905 0.176573 -0.00000 5.6730 1.8454 3.7934 7.0696 -171.9497 -170.7481 -160.6439 -19.2220 -4.7363 1.5079 -4.1691 -2.9675 7.1367 -19.2220 -4.7363 1.5079 372.8774 0.9793 18.6214 -35.0641 -11.1722 19.9471 13.5687 -17.3468 15.8096 -30.1952 -18214.0583 -2674.5595 -1268.8397 -683.7100 164.7911 137.6090 -6.0867 -33.1560 16.1866 -3682.8794 -3117.0433 -651.3330 -103.8946 -8.2482 25.4326 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Tefluthrin-transCONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.2564639 RMSD=1.476e-10 Dipole=-2.1546895,0.4716941,-1.6943813 Quadrupole=-2.9165915,-1.9592351,4.8758266,13.6110625,-5.9595991,0.6071866 PG=C01 [X(C17H14Cl1F7O2)] 0 5.1565727844 0.3386056453 1.888151822 0 5.7561413347 -2.4123722557 0.662282679 0 6.9330037652 -0.8646301907 -0.3001162861 0 5.3185018039 -1.832726117 -1.3868470743 0 -2.8382146538 -1.9810163764 1.3429483852 0 -4.0286381538 2.2589389107 -0.3934530286 0 -6.180405778 1.1766213342 -1.5572025286 0 -4.9873843721 -3.0642748799 0.174764069 0 -1.0446016907 0.6103177343 0.2633688629 0 0.2796469927 1.6832115464 1.7401113884 0 1.9991815454 2.034256159 -0.9298044486 0 2.6521162506 1.0759352011 0.0539493799 0 1.1863603756 0.8838224314 -0.3454814477 0 2.3174968696 1.9449802894 -2.4100271162 0 1.7665606007 3.4525746794 -0.4487518452 0 3.6293477923 0.0717926592 -0.3656597415 0 0.1395320494 1.113735226 0.6732800777 0 4.7088089372 -0.3104312915 0.3181706082 0 -2.1652298942 0.7777470496 1.1817463931 0 5.6697511543 -1.3492047973 -0.178980567 0 -3.3674172227 0.176219165 0.5239543693 0 -3.6555641085 -1.1803288939 0.627515082 0 -4.2488166538 0.9368787993 -0.2369433167 0 -5.362074555 0.3738270422 -0.8408012546 0 -4.7690307989 -1.7393113282 0.0202582237 0 -5.6559603689 -0.9821510562 -0.7387115248 0 -6.8664422969 -1.5825778555 -1.3926164368 0 2.7855926427 1.4850501495 1.0477591566 0 0.9651631011 0.0799351969 -1.0357565633 0 3.2580546335 2.461936447 -2.6229505421 0 1.5253580131 2.4346728899 -2.9836379669 0 2.4006571242 0.9167883656 -2.7650757154 0 2.6477051553 4.0602907238 -0.6741347432 0 1.5800696072 3.5053377481 0.623595651 0 0.9109742026 3.8909478131 -0.9715510707 0 3.4703049827 -0.4135285023 -1.3217394559 0 -2.311969961 1.8390717483 1.3748378294 0 -1.9322681476 0.270801465 2.1173322867 0 -7.7388146945 -1.4778549554 -0.7403426358 0 -7.0868556819 -1.0764281047 -2.3328261003 0 -6.7141554259 -2.6437287205 -1.5877783835 Gaussian 16 8-Sep-2024 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1566,.3386,1.8882;5.7561,-2.4124,.6623;6.933,-.8646,-.3001;5.3185,-1.8327,-1.3868;-2.8382,-1.981,1.3429;-4.0286,2.2589,-.3935;-6.1804,1.1766,-1.5572;-4.9874,-3.0643,.1748;-1.0446,.6103,.2634;.2796,1.6832,1.7401;1.9992,2.0343,-.9298;2.6521,1.0759,.0539;1.1864,.8838,-.3455;2.3175,1.945,-2.41;1.7666,3.4526,-.4488;3.6293,.0718,-.3657;.1395,1.1137,.6733;4.7088,-.3104,.3182;-2.1652,.7777,1.1817;5.6698,-1.3492,-.179;-3.3674,.1762,.524;-3.6556,-1.1803,.6275;-4.2488,.9369,-.2369;-5.3621,.3738,-.8408;-4.769,-1.7393,.0203;-5.656,-.9822,-.7387;-6.8664,-1.5826,-1.3926;2.7856,1.485,1.0478;.9652,.0799,-1.0358;3.2581,2.4619,-2.623;1.5254,2.4347,-2.9836;2.4007,.9168,-2.7651;2.6477,4.0603,-.6741;1.5801,3.5053,.6236;.911,3.8909,-.9716;3.4703,-.4135,-1.3217;-2.312,1.8391,1.3748;-1.9323,.2708,2.1173;-7.7388,-1.4779,-.7403;-7.0869,-1.0764,-2.3328;-6.7142,-2.6437,-1.5878; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Tefluthrin-trans CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 2644.1084070942 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 -0.0427547080 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.070850 0.000000 3.064637 2.169498 0.000000 3.932750 2.174040 2.173663 0.000000 8.342333 8.632052 9.971093 8.602662 0.000000 9.657199 10.893927 11.398377 10.251711 4.733859 0.000000 11.878545 12.660496 13.330735 11.887391 5.436156 2.675038 0.000000 10.835828 10.774321 12.130936 10.496029 2.675263 5.438628 4.733731 0.000000 6.416254 7.452912 8.132354 7.012900 3.331299 3.471864 5.478290 5.390363 0.000000 5.061056 6.922970 7.410883 6.894182 4.827563 4.841991 7.270570 7.261581 2.255106 0.000000 4.559082 6.035064 5.756965 5.116671 6.684925 6.055804 8.248322 8.719357 3.565933 3.195072 0.000000 3.190651 4.708857 4.713508 4.200692 6.414843 6.799422 8.978830 8.690104 3.731806 2.973304 1.520682 0.000000 4.587915 5.723931 6.006917 5.053580 5.220661 5.393464 7.471495 7.346649 2.328668 2.410570 1.524995 1.531304 0.000000 5.395844 6.344280 5.800736 4.931936 7.488634 6.666226 8.575082 9.226867 4.498008 4.630875 1.516692 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1.386012 2.738388 2.357642 0.000000 11.205163 11.586388 12.597150 11.026440 3.642901 3.643082 2.367545 2.369952 4.980437 6.962769 8.230214 8.595823 7.103087 8.656640 8.651282 9.352375 6.322515 10.440146 4.355525 11.345473 2.858947 2.430522 2.431975 1.391211 1.391392 0.000000 12.609809 12.815646 13.861231 12.187513 4.885559 4.879417 2.847967 2.860588 6.437772 8.458484 9.586186 9.988153 8.486887 9.890578 10.038545 10.674886 7.785994 11.769944 5.856610 12.596965 4.360021 3.814771 3.812507 2.528862 2.533755 1.501123 0.000000 2.764442 4.915552 4.953664 4.832243 6.612712 7.007834 9.341846 9.048627 4.006347 2.607371 2.197914 1.082981 2.204572 3.519508 2.673785 2.169556 2.698100 2.730351 5.002887 4.225667 6.312443 6.983506 7.171741 8.437177 8.277959 8.974318 10.417656 0.000000 5.117037 5.661131 6.086747 4.767924 4.936744 5.486225 7.248019 6.839900 2.451160 3.278089 2.213547 2.241715 1.082424 2.682502 3.515894 2.747176 2.161299 4.000049 3.899182 4.990957 4.605781 5.070094 5.343972 6.337059 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7.427354 7.911082 8.880437 8.452533 9.162531 10.402886 3.112548 2.569247 3.163305 3.828443 2.235421 4.594684 4.766008 5.020092 0.000000 7.635052 9.147510 9.776759 8.906913 3.856297 2.500018 4.899030 5.713215 2.086006 2.621869 4.892392 5.193195 4.013766 5.980667 4.750082 6.438312 2.651067 7.418103 1.088681 8.734262 2.145472 3.388291 2.676409 4.044643 4.547181 4.858874 6.333223 5.120298 4.432282 6.884435 5.837477 6.340216 5.807795 4.299858 4.483649 6.766124 0.000000 7.092869 8.272136 9.258850 8.323327 2.547762 3.827728 5.689410 4.922402 2.083363 2.651371 5.277415 5.091402 4.020832 6.431202 5.512695 6.093966 2.662364 6.904978 1.089305 8.104824 2.146498 2.700941 3.369372 4.530424 4.060233 4.857238 6.332522 4.987644 4.286433 7.362799 6.531264 6.559684 6.567242 5.002998 5.543527 6.440754 1.776216 0.000000 13.285313 13.599798 14.691225 13.078127 5.348753 5.277250 3.184673 3.305226 7.083812 8.968875 10.353714 10.729594 9.240789 10.753281 10.711971 11.479413 8.413264 12.546978 6.312449 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0.3175636 0.0587962 0.0546871 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= 1.21D-06 NBF= 686 NBsUse= 685 1.00D-06 EigRej= 9.13D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 675 675 675 675 675 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.25646394734 -1966.25646394731 0.000000000031 -1966.25646395 2 1.959957081952e+03 -9.926370961062e+03 3.356072288637e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323590789 LenY= 11323081707 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0914 243.52 0.0263 0.000 104 109 -0.27588 104 110 0.10826 106 107 0.47970 106 108 -0.38988 -1966.06935802 2 Singlet-A 5.4438 227.75 0.5869 0.000 105 107 0.63635 105 108 0.22552 105 111 0.13028 3 Singlet-A 5.5518 223.32 0.0016 0.000 106 107 0.45803 106 108 0.52539 4 Singlet-A 5.5998 221.41 0.0380 0.000 102 108 -0.10157 102 111 -0.12070 103 107 0.10608 103 108 0.10763 104 107 -0.21107 104 108 -0.16711 105 107 -0.25368 105 108 0.50603 5 Singlet-A 5.6067 221.14 0.0005 0.000 106 109 0.24132 106 110 0.64375 6 Singlet-A 5.6274 220.32 0.0414 0.000 102 107 0.15153 102 108 0.15012 102 111 0.15882 103 107 -0.12778 103 108 -0.12615 103 111 -0.10621 104 107 0.33123 104 108 0.27183 104 111 0.14287 105 108 0.38456 7 Singlet-A 5.7882 214.20 0.2088 0.000 103 108 0.12267 104 107 0.49014 104 108 -0.36714 106 109 0.23331 8 Singlet-A 5.8656 211.37 0.0056 0.000 104 112 0.14717 105 109 -0.11282 105 110 -0.14675 105 111 0.22736 105 112 0.58035 105 113 -0.13324 9 Singlet-A 5.8980 210.21 0.0027 0.000 104 109 0.21308 104 110 0.57149 105 110 -0.26377 105 112 -0.14899 10 Singlet-A 5.9753 207.49 0.0063 0.000 102 107 -0.13574 102 108 -0.12586 102 111 -0.18108 103 107 0.29062 103 108 0.20672 103 111 0.11301 104 107 0.20060 104 108 0.43818 106 109 -0.11067 PT17298.100S Sun Sep 8 10:00:08 2024 -101.57341 -24.73096 -24.72459 -24.72453 -24.71742 -24.71737 -24.71424 -24.71422 -19.18327 -19.12744 -10.44885 -10.31963 -10.28824 -10.28796 -10.28356 -10.28330 -10.25727 -10.24739 -10.22109 -10.21897 -10.21374 -10.21147 -10.20158 -10.20049 -10.17678 -10.16104 -10.15917 -9.48783 -7.25257 -7.24252 -7.24232 -1.33300 -1.26236 -1.26174 -1.24785 -1.24744 -1.24729 -1.24082 -1.12204 -1.03594 -0.91052 -0.90743 -0.89148 -0.82800 -0.79726 -0.77900 -0.76851 -0.75078 -0.73292 -0.70390 -0.69412 -0.66623 -0.66118 -0.64621 -0.62866 -0.61359 -0.61117 -0.59060 -0.58009 -0.57698 -0.57366 -0.56087 -0.55525 -0.54834 -0.52374 -0.52027 -0.51722 -0.50193 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0.78192 0.78970 0.79974 0.80563 0.81122 0.82363 0.83321 0.83904 0.85902 0.86313 0.87499 0.87736 0.88786 0.89352 0.90520 0.91815 0.92011 0.93092 0.93356 0.94442 0.95117 0.95860 0.96062 0.96439 0.97506 0.97774 0.99148 1.00188 1.01710 1.02938 1.05292 1.05788 1.06530 1.07082 1.08007 1.08934 1.09240 1.09866 1.12207 1.13251 1.13811 1.14621 1.14962 1.15779 1.17061 1.17371 1.18695 1.20264 1.22265 1.23860 1.24630 1.26298 1.28408 1.30780 1.32374 1.32759 1.33992 1.34286 1.35866 1.36303 1.37812 1.37917 1.39275 1.39691 1.40161 1.40398 1.40585 1.41007 1.41501 1.42154 1.42402 1.42685 1.43367 1.43934 1.44113 1.44550 1.45293 1.46148 1.46544 1.46813 1.47860 1.47944 1.48599 1.48838 1.49060 1.49531 1.50382 1.51739 1.52066 1.52251 1.52488 1.53579 1.54672 1.55266 1.56088 1.56579 1.56798 1.57697 1.58041 1.58896 1.59282 1.61083 1.62359 1.63087 1.63159 1.64347 1.64930 1.65729 1.66028 1.66721 1.67679 1.68658 1.69006 1.69710 1.70115 1.70690 1.71863 1.72316 1.72531 1.73696 1.74431 1.74719 1.74962 1.77819 1.78899 1.79402 1.79857 1.80148 1.81547 1.82749 1.83767 1.84149 1.85623 1.87196 1.87391 1.88263 1.89550 1.90096 1.90734 1.92071 1.93788 1.94860 1.95371 1.96504 1.97534 1.98416 1.99696 2.01148 2.01634 2.03001 2.03198 2.03980 2.05847 2.07134 2.08493 2.08886 2.09838 2.10034 2.11471 2.13176 2.13600 2.15146 2.17334 2.18060 2.18905 2.20130 2.21561 2.22019 2.23814 2.24665 2.25851 2.26893 2.28698 2.31402 2.32015 2.33196 2.34714 2.35881 2.39012 2.40026 2.40588 2.41764 2.43168 2.43636 2.45399 2.47661 2.48802 2.49061 2.51381 2.52682 2.53574 2.55347 2.55533 2.56011 2.56509 2.56808 2.59628 2.59708 2.62344 2.62579 2.63147 2.65751 2.66552 2.67276 2.68405 2.69159 2.69556 2.72066 2.72819 2.74032 2.75228 2.75693 2.77102 2.79794 2.80679 2.82177 2.83911 2.85182 2.86244 2.87529 2.87803 2.88235 2.89597 2.91229 2.91968 2.93277 2.95124 2.98123 2.98761 3.00125 3.02098 3.04059 3.06483 3.07196 3.07508 3.08406 3.10084 3.11088 3.11332 3.12832 3.14080 3.17504 3.18313 3.20568 3.21372 3.22177 3.23623 3.25492 3.26117 3.34436 3.36007 3.40234 3.44173 3.44775 3.52266 3.56787 3.59830 3.63295 3.64724 3.67141 3.69794 3.71682 3.73331 3.73732 3.75192 3.75720 3.76031 3.76471 3.76669 3.77145 3.77431 3.77761 3.77928 3.78944 3.80282 3.81326 3.81734 3.82828 3.82870 3.83855 3.84163 3.84918 3.89460 3.89615 3.90862 3.91670 3.93352 3.93989 3.97854 3.98342 3.98662 3.99828 4.00278 4.03977 4.06853 4.10148 4.13428 4.15023 4.15167 4.17798 4.18186 4.19155 4.24804 4.31653 4.39196 4.53603 4.55382 4.68823 4.77460 4.79700 4.89068 4.89210 4.91694 4.92189 4.95230 5.05697 5.09147 5.26018 5.37599 5.64563 5.88114 6.28880 6.29388 6.30601 6.32965 6.33083 6.35432 6.36046 6.36276 6.37579 6.39309 6.39924 6.42522 6.45261 6.50752 6.53059 6.60102 6.70037 6.72054 6.74536 6.80569 6.83382 9.79870 23.41449 23.46086 23.61817 23.79359 23.79770 23.84812 23.87145 23.88297 23.90119 23.96111 23.97041 23.99456 23.99654 24.01219 24.04230 24.12115 24.19496 25.86243 26.16111 26.60540 49.91369 50.01035 66.73189 66.74878 66.76910 66.77248 66.80154 66.80482 66.84905 215.79688 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 0.378174 -0.100892 -0.101591 -0.160579 -0.210798 -0.213653 -0.225777 -0.226863 0.018587 -0.368240 0.232176 0.260366 -0.238442 -0.593349 -0.574814 -0.455603 -0.216910 -0.318636 0.053873 0.449757 0.865548 -0.417376 -0.402639 -0.450654 -0.556603 1.244816 -0.253555 0.195492 0.206013 0.166977 0.170196 0.158038 0.168226 0.157102 0.166857 0.199195 0.212639 0.220419 0.208042 0.177905 0.176573 -0.00000 5.6730 1.8454 3.7934 7.0696 -171.9497 -170.7481 -160.6439 -19.2220 -4.7363 1.5079 -4.1691 -2.9675 7.1367 -19.2220 -4.7363 1.5079 372.8774 0.9793 18.6214 -35.0641 -11.1722 19.9471 13.5687 -17.3468 15.8096 -30.1952 -18214.0583 -2674.5595 -1268.8397 -683.7100 164.7911 137.6090 -6.0867 -33.1560 16.1866 -3682.8794 -3117.0433 -651.3330 -103.8946 -8.2482 25.4326 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-08T00:00:00.000 0 Electronicspectrum Tefluthrin-trans CONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.2564639 RMSD=1.820e-10 PG=C01 [X(C17H14Cl1F7O2)] 0 5.1565727844 0.3386056453 1.888151822 0 5.7561413347 -2.4123722557 0.662282679 0 6.9330037652 -0.8646301907 -0.3001162861 0 5.3185018039 -1.832726117 -1.3868470743 0 -2.8382146538 -1.9810163764 1.3429483852 0 -4.0286381538 2.2589389107 -0.3934530286 0 -6.180405778 1.1766213342 -1.5572025286 0 -4.9873843721 -3.0642748799 0.174764069 0 -1.0446016907 0.6103177343 0.2633688629 0 0.2796469927 1.6832115464 1.7401113884 0 1.9991815454 2.034256159 -0.9298044486 0 2.6521162506 1.0759352011 0.0539493799 0 1.1863603756 0.8838224314 -0.3454814477 0 2.3174968696 1.9449802894 -2.4100271162 0 1.7665606007 3.4525746794 -0.4487518452 0 3.6293477923 0.0717926592 -0.3656597415 0 0.1395320494 1.113735226 0.6732800777 0 4.7088089372 -0.3104312915 0.3181706082 0 -2.1652298942 0.7777470496 1.1817463931 0 5.6697511543 -1.3492047973 -0.178980567 0 -3.3674172227 0.176219165 0.5239543693 0 -3.6555641085 -1.1803288939 0.627515082 0 -4.2488166538 0.9368787993 -0.2369433167 0 -5.362074555 0.3738270422 -0.8408012546 0 -4.7690307989 -1.7393113282 0.0202582237 0 -5.6559603689 -0.9821510562 -0.7387115248 0 -6.8664422969 -1.5825778555 -1.3926164368 0 2.7855926427 1.4850501495 1.0477591566 0 0.9651631011 0.0799351969 -1.0357565633 0 3.2580546335 2.461936447 -2.6229505421 0 1.5253580131 2.4346728899 -2.9836379669 0 2.4006571242 0.9167883656 -2.7650757154 0 2.6477051553 4.0602907238 -0.6741347432 0 1.5800696072 3.5053377481 0.623595651 0 0.9109742026 3.8909478131 -0.9715510707 0 3.4703049827 -0.4135285023 -1.3217394559 0 -2.311969961 1.8390717483 1.3748378294 0 -1.9322681476 0.270801465 2.1173322867 0 -7.7388146945 -1.4778549554 -0.7403426358 0 -7.0868556819 -1.0764281047 -2.3328261003 0 -6.7141554259 -2.6437287205 -1.5877783835 Gaussian 16 8-Sep-2024 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1566,.3386,1.8882;5.7561,-2.4124,.6623;6.933,-.8646,-.3001;5.3185,-1.8327,-1.3868;-2.8382,-1.981,1.3429;-4.0286,2.2589,-.3935;-6.1804,1.1766,-1.5572;-4.9874,-3.0643,.1748;-1.0446,.6103,.2634;.2796,1.6832,1.7401;1.9992,2.0343,-.9298;2.6521,1.0759,.0539;1.1864,.8838,-.3455;2.3175,1.945,-2.41;1.7666,3.4526,-.4488;3.6293,.0718,-.3657;.1395,1.1137,.6733;4.7088,-.3104,.3182;-2.1652,.7777,1.1817;5.6698,-1.3492,-.179;-3.3674,.1762,.524;-3.6556,-1.1803,.6275;-4.2488,.9369,-.2369;-5.3621,.3738,-.8408;-4.769,-1.7393,.0203;-5.656,-.9822,-.7387;-6.8664,-1.5826,-1.3926;2.7856,1.485,1.0478;.9652,.0799,-1.0358;3.2581,2.4619,-2.623;1.5254,2.4347,-2.9836;2.4007,.9168,-2.7651;2.6477,4.0603,-.6741;1.5801,3.5053,.6236;.911,3.8909,-.9716;3.4703,-.4135,-1.3217;-2.312,1.8391,1.3748;-1.9323,.2708,2.1173;-7.7388,-1.4779,-.7403;-7.0869,-1.0764,-2.3328;-6.7142,-2.6437,-1.5878; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tefluthrin-trans CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 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 2644.1084070942 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 -0.0427547080 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.070850 0.000000 3.064637 2.169498 0.000000 3.932750 2.174040 2.173663 0.000000 8.342333 8.632052 9.971093 8.602662 0.000000 9.657199 10.893927 11.398377 10.251711 4.733859 0.000000 11.878545 12.660496 13.330735 11.887391 5.436156 2.675038 0.000000 10.835828 10.774321 12.130936 10.496029 2.675263 5.438628 4.733731 0.000000 6.416254 7.452912 8.132354 7.012900 3.331299 3.471864 5.478290 5.390363 0.000000 5.061056 6.922970 7.410883 6.894182 4.827563 4.841991 7.270570 7.261581 2.255106 0.000000 4.559082 6.035064 5.756965 5.116671 6.684925 6.055804 8.248322 8.719357 3.565933 3.195072 0.000000 3.190651 4.708857 4.713508 4.200692 6.414843 6.799422 8.978830 8.690104 3.731806 2.973304 1.520682 0.000000 4.587915 5.723931 6.006917 5.053580 5.220661 5.393464 7.471495 7.346649 2.328668 2.410570 1.524995 1.531304 0.000000 5.395844 6.344280 5.800736 4.931936 7.488634 6.666226 8.575082 9.226867 4.498008 4.630875 1.516692 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.62252239999975 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;6;7;8;9;10;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0F0F0F0F0F0F0F0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2379,-.0383,-1.6494;-5.7318,-2.5894,-.013;-6.8806,-.9286,.7797;-5.1978,-1.7186,1.9061;2.8084,-2.1956,-1.205;4.0229,2.2584,-.1579;6.2479,1.3704,1.0322;5.0311,-3.0839,-.0102;1.0341,.5102,-.4127;-.3806,1.3502,-1.9549;-1.9651,2.0677,.7252;-2.6535,.9733,-.0754;-1.1663,.8515,.2688;-2.2052,2.1892,2.2179;-1.779,3.404,.0348;-3.5925,.0324,.5348;-.1771,.9407,-.8267;-4.6999,-.4521,-.0289;2.1032,.5526,-1.4039;-5.6182,-1.416,.662;3.3467,.0607,-.7319;3.6495,-1.2945,-.6558;4.2546,.9292,-.1355;5.4059,.467,.4824;4.8011,-1.7522,-.0351;5.7145,-.8874,.5596;6.9661,-1.3787,1.2272;-2.8442,1.2346,-1.1089;-.8977,.1566,1.054;-3.1412,2.7243,2.4045;-1.392,2.7621,2.6726;-2.2544,1.222,2.7201;-2.6564,4.0311,.2177;-1.649,3.3038,-1.0425;-.9043,3.9193,.4433;-3.377,-.3096,1.5406;2.2238,1.5763,-1.7542;1.8299,-.085,-2.2437;7.8019,-1.362,.5211;7.2271,-.7412,2.0723;6.84,-2.402,1.5797; 0.3175636 0.0587962 0.0546871 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= 1.18D-06 NBF= 1187 NBsUse= 1183 1.00D-06 EigRej= 9.81D-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= 1257 1257 1257 1257 1257 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1966.26023603422 -1966.30925196938 -0.049015935157 -1966.35828195945 -0.049029990076 -1966.35907266699 -0.000790707538 -1966.35918581261 -0.000113145618 -1966.35919020997 -0.000004397360 -1966.35919121350 -0.000001003532 -1966.35919126435 -0.000000050849 -1966.35919126893 -0.000000004586 -1966.35919126903 -0.000000000099 -1966.35919126906 -0.000000000024 -1966.35919127 11 1.959446153506e+03 -9.926682319540e+03 3.356791848238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320958425 LenY= 11319137275 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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0.81548 0.82154 0.82727 0.83273 0.83796 0.84223 0.84413 0.84817 0.85515 0.85783 0.86537 0.86877 0.87489 0.88292 0.89553 0.89919 0.90547 0.91118 0.91926 0.92546 0.93002 0.94276 0.94971 0.95275 0.95517 0.96579 0.97159 0.98146 0.98361 0.99091 0.99195 0.99861 1.00196 1.00372 1.01123 1.02127 1.02878 1.03850 1.04190 1.04625 1.05600 1.06415 1.06831 1.07470 1.08000 1.08794 1.09669 1.10209 1.10952 1.11138 1.11557 1.11866 1.12628 1.13094 1.13475 1.13920 1.14502 1.15109 1.15805 1.15887 1.16376 1.16593 1.17216 1.17682 1.17948 1.18429 1.18703 1.19056 1.19410 1.19948 1.20370 1.20606 1.21773 1.22329 1.22602 1.22770 1.23260 1.23333 1.24282 1.24339 1.24745 1.25056 1.25966 1.26552 1.26644 1.26718 1.27114 1.27703 1.27903 1.28196 1.28568 1.28847 1.29352 1.29693 1.30260 1.30408 1.30656 1.30901 1.31324 1.31766 1.31942 1.32025 1.32884 1.32952 1.33742 1.33971 1.34468 1.34885 1.35033 1.35346 1.36366 1.36632 1.36710 1.37049 1.37074 1.37218 1.37444 1.38142 1.38637 1.39034 1.39155 1.39581 1.39987 1.40234 1.40321 1.40750 1.41116 1.41591 1.42139 1.42264 1.42635 1.42738 1.43315 1.43455 1.44022 1.44203 1.44640 1.44760 1.45310 1.45562 1.46493 1.47309 1.47597 1.47713 1.48289 1.48464 1.49328 1.50145 1.50461 1.50796 1.51594 1.51820 1.52749 1.53084 1.53356 1.53777 1.54427 1.55212 1.55480 1.56004 1.56712 1.56777 1.57643 1.57987 1.58109 1.58748 1.59129 1.60159 1.60304 1.60412 1.61016 1.62091 1.62714 1.62816 1.64327 1.65139 1.65632 1.65935 1.66057 1.66754 1.67223 1.68850 1.69136 1.69277 1.69646 1.70254 1.71198 1.71813 1.72144 1.72380 1.73348 1.74418 1.74811 1.75359 1.77841 1.78444 1.78934 1.79584 1.80593 1.81120 1.82613 1.83694 1.84425 1.84830 1.85365 1.86123 1.86212 1.87166 1.88207 1.88451 1.89344 1.90561 1.91355 1.92034 1.92173 1.93450 1.94164 1.94932 1.95305 1.96661 1.97479 1.98134 1.99768 2.01370 2.01782 2.02501 2.03385 2.04374 2.05096 2.05833 2.05986 2.06502 2.07638 2.07967 2.08788 2.09078 2.10332 2.11666 2.11894 2.12565 2.12789 2.13877 2.14215 2.15133 2.15671 2.17589 2.18355 2.19416 2.19785 2.21128 2.22763 2.23192 2.23734 2.24414 2.24738 2.25096 2.25456 2.26523 2.27082 2.27323 2.28816 2.30473 2.31508 2.32661 2.32911 2.33434 2.34545 2.35244 2.36388 2.36874 2.38357 2.38787 2.39253 2.40154 2.41341 2.43764 2.44408 2.45674 2.45913 2.48666 2.50576 2.52236 2.53015 2.53664 2.54975 2.56346 2.56718 2.58417 2.60469 2.62381 2.63433 2.64811 2.66121 2.67921 2.68303 2.68763 2.69357 2.69912 2.72133 2.72641 2.74433 2.77766 2.78004 2.79027 2.79678 2.80271 2.80717 2.82352 2.83116 2.83917 2.84455 2.84911 2.85456 2.85849 2.87039 2.87533 2.89736 2.89961 2.90949 2.91329 2.91436 2.92063 2.92747 2.93360 2.94340 2.94775 2.95741 2.96431 2.97720 2.97898 2.98856 2.99448 2.99744 2.99928 3.00911 3.01507 3.03477 3.03941 3.04018 3.05463 3.06297 3.06894 3.07408 3.07669 3.08466 3.09155 3.09916 3.11349 3.12498 3.13318 3.13652 3.14130 3.15399 3.17469 3.18270 3.18980 3.19634 3.20243 3.21367 3.21795 3.22019 3.22377 3.22503 3.23077 3.24836 3.25263 3.25720 3.26432 3.27284 3.27879 3.28038 3.28377 3.28990 3.30025 3.30693 3.31992 3.32975 3.34047 3.34135 3.34836 3.35664 3.37155 3.37807 3.39186 3.39599 3.40031 3.41454 3.42175 3.44223 3.44749 3.44907 3.45510 3.46192 3.47820 3.49559 3.49686 3.49968 3.50847 3.51142 3.53133 3.54453 3.54865 3.56740 3.56909 3.57207 3.59814 3.60186 3.60855 3.61559 3.62219 3.63242 3.64189 3.64982 3.66141 3.66332 3.67656 3.68483 3.69500 3.70233 3.70606 3.71958 3.72880 3.74843 3.75729 3.76868 3.77911 3.80192 3.80382 3.82337 3.83851 3.84525 3.85995 3.86772 3.87211 3.88112 3.88842 3.91149 3.93414 3.94054 3.95554 3.96629 3.98928 4.00637 4.01980 4.03392 4.04108 4.04425 4.05057 4.10258 4.14467 4.14919 4.16450 4.18504 4.18775 4.19900 4.20742 4.21195 4.23113 4.24208 4.25544 4.26148 4.30115 4.30361 4.31903 4.33173 4.33942 4.34519 4.34808 4.35528 4.36018 4.36997 4.37767 4.38212 4.38378 4.39335 4.39579 4.40524 4.41225 4.43463 4.44645 4.45418 4.47321 4.48197 4.48940 4.49541 4.50304 4.51895 4.53319 4.55097 4.55723 4.56661 4.57443 4.58544 4.59771 4.62072 4.62636 4.62807 4.63500 4.64227 4.64687 4.65812 4.67422 4.67519 4.68094 4.68822 4.69559 4.70098 4.70923 4.70980 4.71458 4.72008 4.72665 4.73199 4.73328 4.73534 4.74369 4.74749 4.75040 4.75616 4.76654 4.77011 4.77551 4.78223 4.79443 4.79834 4.80861 4.81295 4.82103 4.83891 4.84542 4.85767 4.86063 4.88403 4.90135 4.90192 4.91133 4.92174 4.94242 4.97702 4.99149 5.01342 5.04389 5.04714 5.08224 5.10028 5.13625 5.15328 5.16022 5.17307 5.19146 5.20356 5.20524 5.21704 5.22928 5.23854 5.26526 5.27654 5.28748 5.30413 5.31210 5.33479 5.36522 5.37102 5.40398 5.42806 5.45585 5.47479 5.53575 5.55967 5.56912 5.58919 5.63278 5.64557 5.66420 5.71150 5.72197 5.73989 5.75161 5.76262 5.76928 5.78997 5.79934 5.83794 5.84567 5.85032 5.86853 5.90321 5.91228 5.93660 5.96211 5.99570 6.01325 6.13420 6.33143 6.36611 6.38109 6.39551 6.39936 6.42121 6.44814 6.49592 6.49898 6.50676 6.51137 6.52521 6.53961 6.57643 6.58394 6.58924 6.59225 6.59617 6.60463 6.61249 6.61440 6.61567 6.61772 6.61866 6.61967 6.62196 6.62871 6.65090 6.65656 6.68968 6.69335 6.70005 6.70150 6.70285 6.70868 6.71952 6.72309 6.74271 6.74406 6.75585 6.75872 6.76643 6.77760 6.79635 6.80563 6.82112 6.82697 6.83894 6.85924 6.86726 6.86896 6.88798 6.91080 6.91757 6.92630 6.94888 6.95381 6.98482 7.00082 7.01994 7.03367 7.09112 7.10492 7.14018 7.15051 7.17626 7.18658 7.20508 7.22166 7.23882 7.24581 7.25676 7.26030 7.27166 7.27498 7.28735 7.29892 7.30678 7.31512 7.32195 7.32857 7.35193 7.36622 7.38741 7.40457 7.41351 7.42664 7.45120 7.46384 7.46885 7.47458 7.48058 7.48616 7.49374 7.50928 7.54906 7.55048 7.55613 7.56996 7.57654 7.60811 7.62413 7.63822 7.64854 7.65535 7.66566 7.67390 7.67859 7.69564 7.70272 7.70666 7.71720 7.73141 7.75901 7.76897 7.78050 7.80314 7.80712 7.82702 7.84942 7.88652 7.91882 7.93455 7.95777 7.96329 8.00278 8.02341 8.02639 8.03811 8.07743 8.08235 8.08642 8.10543 8.11805 8.12629 8.12886 8.14142 8.15826 8.22210 8.23848 8.29419 8.31986 8.35876 8.36244 8.41960 8.43042 8.43806 8.51739 8.62026 8.66491 8.70007 8.73468 8.74662 8.83873 8.89958 8.96808 9.03931 9.08430 9.11331 9.11953 9.38273 10.07895 14.40585 14.42536 14.45685 14.47974 14.55754 14.67721 14.79131 14.97235 15.06857 15.23830 19.27686 19.27875 19.30325 19.30759 19.31105 19.32722 19.33073 19.33175 19.33823 19.34623 19.34821 19.35461 19.35909 19.35943 19.36283 19.36719 19.37838 19.38740 19.39169 19.40188 19.41712 19.43136 19.44077 19.44753 19.44934 19.47929 19.50609 19.52437 19.61376 19.67347 19.70243 19.79490 19.79750 19.83596 19.84847 24.08924 24.20861 24.33094 24.44480 24.44796 24.45171 24.46249 24.58670 24.67811 24.76974 24.96615 25.01659 25.12547 25.37607 25.40857 25.73668 25.77368 26.06345 26.73859 28.24102 50.24166 50.48048 66.95854 66.97706 67.00195 67.01408 67.02869 67.04961 67.05386 216.09741 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 -0.416065 -0.465927 -0.466560 -0.521196 -0.583226 -0.585508 -0.578539 -0.580904 -0.497271 -0.813162 0.321212 0.231637 -0.330294 -0.501648 -0.539397 0.403450 0.725892 -0.378759 0.049938 1.404777 0.827658 -0.037285 0.083293 0.113058 0.157609 1.012213 -0.370706 0.163927 0.147901 0.159129 0.156481 0.166577 0.151726 0.168234 0.160062 0.183605 0.180523 0.176955 0.192044 0.165603 0.162944 -0.00000 5.5499 1.7285 3.8420 6.9678 -170.5200 -169.3434 -160.1283 -18.5286 -4.7107 1.7434 -3.8561 -2.6795 6.5356 -18.5286 -4.7107 1.7434 360.1383 -2.1854 18.8667 -33.2038 -11.0451 20.5238 13.4173 -18.0014 15.4711 -29.2864 -18087.4566 -2657.3978 -1265.8382 -647.0576 154.7652 141.6261 -4.7110 -35.9151 15.2255 -3648.0435 -3104.2871 -648.6362 -96.6555 -7.9697 28.5513 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON ALCAMI 2024-09-08T00:00:00.000 0 Single Point Tefluthrin-trans CONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1966.3591913 RMSD=7.567e-09 Dipole=-2.1049438,0.4241701,-1.704179 Quadrupole=-2.6802195,-1.8233691,4.5035887,13.1191005,-5.8310903,0.321456 PG=C01 [X(C17H14Cl1F7O2)] 0 5.1565727844 0.3386056453 1.888151822 0 5.7561413347 -2.4123722557 0.662282679 0 6.9330037652 -0.8646301907 -0.3001162861 0 5.3185018039 -1.832726117 -1.3868470743 0 -2.8382146538 -1.9810163764 1.3429483852 0 -4.0286381538 2.2589389107 -0.3934530286 0 -6.180405778 1.1766213342 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2.4346728899 -2.9836379669 0 2.4006571242 0.9167883656 -2.7650757154 0 2.6477051553 4.0602907238 -0.6741347432 0 1.5800696072 3.5053377481 0.623595651 0 0.9109742026 3.8909478131 -0.9715510707 0 3.4703049827 -0.4135285023 -1.3217394559 0 -2.311969961 1.8390717483 1.3748378294 0 -1.9322681476 0.270801465 2.1173322867 0 -7.7388146945 -1.4778549554 -0.7403426358 0 -7.0868556819 -1.0764281047 -2.3328261003 0 -6.7141554259 -2.6437287205 -1.5877783835