Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Permethrin-cis/ CONF10 gas EM64L-G16RevC.01 12-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 102 102 708 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C21H20Cl2O3)] C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 371.1288999999997 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9134,-1.1751,.0583;-2.5084,-1.6263,-2.4196;1.3479,2.6335,.6204;.2619,2.4904,-1.3323;2.6018,-2.2486,-.0888;-2.3328,2.7017,.3631;-1.9898,1.2422,.4172;-.9296,2.2899,.7436;-3.1719,3.2418,1.4978;-2.6391,3.3592,-.9599;-1.9068,.4072,-.7916;.2492,2.4849,-.1293;-2.6754,-.6498,-1.0144;2.6092,2.6932,-.0285;3.2942,1.3513,-.0738;2.5808,.1618,-.0246;4.6781,1.316,-.2043;3.2515,-1.053,-.1017;5.3359,.1,-.2952;4.6319,-1.0908,-.2392;1.3997,-2.3622,.5539;.3315,-2.896,-.1494;1.2592,-2.0025,1.8889;-.884,-3.0806,.4927;.036,-2.1804,2.5149;-1.0395,-2.7189,1.8216;-2.3453,.7127,1.2944;-.6924,2.3627,1.7983;-2.9869,4.3073,1.6432;-4.2335,3.1133,1.2826;-2.9625,2.7365,2.4414;-2.0696,2.9604,-1.7929;-3.6985,3.2298,-1.1863;-2.4408,4.4307,-.9067;-1.1802,.6506,-1.5552;2.5047,3.0952,-1.0386;3.2096,3.3953,.5512;1.5042,.1603,.0762;5.2446,2.239,-.2332;6.4131,.0772,-.3946;5.1396,-2.0442,-.2979;.455,-3.1647,-1.1901;2.0991,-1.5899,2.4335;-1.7168,-3.4982,-.0568;-.073,-1.9022,3.555;-1.9927,-2.8567,2.3134; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5084668/Gau-15497.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5084668/" chk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/gas/CONF10/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Permethrin-cis/ CONF10 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.7203 1.7193 1.3385 1.4197 1.2031 1.3608 1.3679 1.5002 1.511 1.5111 1.5088 1.5259 1.4715 1.0846 1.4797 1.0835 1.0912 1.0909 1.0906 1.085 1.091 1.091 1.3257 1.0818 1.5073 1.0922 1.0907 1.3879 1.3904 1.3898 1.0813 1.3855 1.0834 1.3878 1.3845 1.0819 1.0818 1.3858 1.3897 1.387 1.0819 1.3856 1.0827 1.386 1.0817 1.3882 1.0822 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 118.549 119.7978 116.5874 120.1357 115.0821 121.8776 112.951 122.3616 115.416 121.7454 112.9525 113.9495 123.7307 115.4766 121.1854 113.9826 113.016 110.7861 110.4952 112.1774 107.8382 107.7356 107.6376 113.9788 109.1097 110.3923 107.8646 107.6379 107.643 123.9016 119.3453 116.7528 123.4334 109.763 126.7905 113.9582 123.7719 122.2695 112.3389 110.6869 105.8526 110.0824 109.8093 107.8952 121.8894 118.5403 119.5481 119.9412 121.0875 118.971 120.0671 120.0883 119.8445 122.4858 116.8636 120.6203 120.7161 119.8173 119.4587 119.1008 119.7505 121.1484 118.0944 121.2446 120.6158 119.4621 119.7233 120.8146 119.3372 120.2263 120.4363 120.4939 119.4084 120.0927 120.544 119.3484 120.106 119.5417 120.1114 120.3469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 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 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -5.2686 173.4952 -95.3532 28.1501 144.8082 -28.3056 153.6871 127.6504 -54.7805 144.0468 -2.3797 1.4158 -145.0108 -143.1637 3.8615 -0.215 146.8102 153.4026 -87.1461 32.9653 84.8951 -155.6536 -35.5422 -61.3501 58.1013 178.2126 -34.1556 86.4702 -155.4302 38.3039 158.9297 -82.9706 -178.0396 -57.4138 60.6858 -1.6097 -141.917 139.6883 -0.619 -118.8709 61.3387 168.9486 -10.8419 27.9993 -151.7912 151.1261 -30.1621 -137.2625 41.4493 3.3915 -177.8967 1.7661 -177.9869 -178.4384 1.8085 25.3534 -156.3706 -98.4869 79.7891 142.8645 -38.8596 178.4534 -1.73 0.1944 -179.9891 -177.7941 2.3183 0.5232 -179.3644 -178.4847 -0.5504 1.6949 179.6292 -0.9001 -179.8746 178.9878 0.0133 178.2291 -1.9464 0.1824 -179.9932 0.5433 -179.2786 179.5215 -0.3005 177.0825 -2.8323 -0.5025 179.5827 -177.6061 2.2286 -0.0981 179.7366 0.8725 -179.9356 -179.2136 -0.0217 0.3378 179.8816 -179.4966 0.0472 -0.637 179.4121 -179.8234 0.2257 0.0265 179.9773 -179.5138 0.4369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 734 A 708 A 1130 734 2683.0623938916 46 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= 708 RedAO= T EigKep= 1.02D-06 NBF= 708 NBsUse= 706 1.00D-06 EigRej= 6.91D-07 NBFU= 706 Berny optimization. local minimum Step number 21 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00166 0.00313 0.00496 0.00837 0.01267 0.01604 0.01881 0.02003 0.02039 0.02070 0.02230 0.02235 0.02240 0.02245 0.02248 0.02256 0.02259 0.02261 0.02267 0.02268 0.02272 0.02275 0.02282 0.02287 0.02321 0.02391 0.02496 0.02697 0.02927 0.03007 0.03229 0.03920 0.04263 0.04378 0.05542 0.05621 0.05807 0.05964 0.06769 0.07097 0.08723 0.09303 0.10226 0.10703 0.11876 0.12921 0.15444 0.15793 0.15883 0.15977 0.15995 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16009 0.16025 0.16032 0.16095 0.16143 0.16249 0.18370 0.19142 0.19973 0.21979 0.22013 0.22128 0.22638 0.23067 0.23275 0.23528 0.23953 0.24246 0.24464 0.24735 0.25072 0.25287 0.26510 0.27323 0.29115 0.30466 0.31219 0.31432 0.32445 0.32670 0.33854 0.34537 0.34669 0.34696 0.34709 0.34727 0.34738 0.34814 0.35169 0.35381 0.35466 0.35572 0.35589 0.35649 0.35686 0.35735 0.35765 0.35772 0.35793 0.35820 0.35841 0.36613 0.36986 0.38494 0.38896 0.42261 0.43305 0.43994 0.44059 0.46453 0.47461 0.47543 0.47716 0.47879 0.47942 0.48096 0.48722 0.50519 0.52129 0.56981 0.57499 0.65858 1.03058 6.10681 -6.88141653e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30702 3.30191 2.56370 2.72761 2.28882 2.60329 2.62219 2.85956 2.88621 2.86959 2.86595 2.91278 2.78745 2.04856 2.80068 2.04557 2.06817 2.06772 2.06541 2.05488 2.06745 2.06762 2.51403 2.04600 2.85935 2.06397 2.06063 2.63329 2.63945 2.63388 2.04081 2.63508 2.05011 2.63442 2.62902 2.04865 2.04621 2.62726 2.63480 2.63402 2.04644 2.63152 2.04712 2.63264 2.04668 2.63719 2.04914 2.04696 2.05197 2.08248 2.03493 2.09371 2.01343 2.10931 1.98104 2.13627 2.00816 2.12454 1.97144 1.99189 2.14472 2.02420 2.11524 2.00448 1.96901 1.92859 1.92248 1.95425 1.88547 1.88640 1.88462 1.97058 1.90767 1.91992 1.89508 1.88444 1.88404 2.17088 2.06891 2.04339 2.15283 1.91692 2.21327 1.98575 2.16378 2.13363 1.95588 1.90380 1.83628 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0.00004 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00004 -0.00005 -0.00004 0.00001 -0.00000 0.00004 0.00001 -0.00004 0.00003 -0.00002 0.00003 0.00005 -0.00005 -0.00008 0.00001 -0.00000 0.00000 0.00007 -0.00003 -0.00003 0.00003 -0.00005 0.00004 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00007 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00007 0.00004 0.00010 -0.00008 0.00001 -0.00006 0.00003 -0.00016 0.00008 -0.00001 0.00008 0.00002 0.00010 -0.00006 0.00008 -0.00009 -0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00008 0.00007 0.00001 -0.00004 0.00004 0.00001 0.00009 -0.00002 0.00002 -0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00012 -0.00002 0.00009 0.00008 0.00007 0.00056 0.00053 -0.00019 -0.00015 0.00000 0.00010 -0.00009 0.00000 0.00018 0.00018 0.00016 0.00015 -0.00059 -0.00060 -0.00059 -0.00060 -0.00060 -0.00060 -0.00055 -0.00055 -0.00055 -0.00021 -0.00017 -0.00017 -0.00031 -0.00026 -0.00026 -0.00033 -0.00029 -0.00029 -0.00031 -0.00022 -0.00017 -0.00007 0.00045 0.00044 0.00055 0.00053 0.00038 0.00036 0.00018 0.00029 0.00031 0.00042 0.00020 0.00030 -0.00004 -0.00015 -0.00002 -0.00013 -0.00026 -0.00028 -0.00026 -0.00028 -0.00020 -0.00022 -0.00006 0.00003 -0.00003 0.00006 0.00002 -0.00001 -0.00000 -0.00003 0.00001 0.00005 -0.00007 -0.00004 0.00002 -0.00000 0.00005 0.00003 0.00000 0.00001 -0.00003 -0.00003 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00003 -0.00004 -0.00002 -0.00000 -0.00002 0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00004 -0.00001 -0.00002 0.00002 -0.00000 0.00004 3.30704 3.30196 2.56365 2.72753 2.28882 2.60328 2.62219 2.85963 2.88619 2.86956 2.86597 2.91273 2.78749 2.04855 2.80069 2.04558 2.06817 2.06772 2.06541 2.05488 2.06744 2.06763 2.51401 2.04599 2.85943 2.06398 2.06064 2.63329 2.63946 2.63390 2.04079 2.63506 2.05010 2.63441 2.62903 2.04865 2.04621 2.62725 2.63481 2.63404 2.04644 2.63150 2.04712 2.63263 2.04669 2.63719 2.04914 2.04696 2.05190 2.08252 2.03503 2.09364 2.01344 2.10925 1.98106 2.13611 2.00824 2.12453 1.97153 1.99191 2.14482 2.02414 2.11532 2.00439 1.96898 1.92858 1.92249 1.95425 1.88547 1.88641 1.88462 1.97058 1.90768 1.91989 1.89510 1.88442 1.88404 2.17088 2.06892 2.04338 2.15275 1.91699 2.21328 1.98570 2.16382 2.13364 1.95597 1.90378 1.83630 1.92946 1.92982 1.90583 2.11094 2.08296 2.08886 2.09337 2.10714 2.08264 2.09213 2.09651 2.09455 2.13990 2.03586 2.10685 2.10742 2.09092 2.08474 2.07757 2.07967 2.12592 2.06211 2.10747 2.11254 2.08154 2.08054 2.12107 2.08043 2.08572 2.11700 2.10109 2.08577 2.09619 2.10068 2.08566 2.09681 2.09002 2.09330 2.09985 -0.08038 3.04321 -1.64592 0.49651 2.53922 -0.36709 2.81100 2.11599 -1.07476 2.50805 -0.04380 0.00421 -2.54763 -2.49516 0.05239 -0.00158 2.54597 2.68525 -1.51600 0.58142 1.48726 -2.71399 -0.61657 -1.05379 1.02815 3.12556 -0.65164 1.45961 -2.75788 0.60478 2.71603 -1.50146 3.10937 -1.06257 1.00313 -0.00769 -2.47299 2.46398 -0.00133 -2.10596 1.03377 2.91545 -0.22801 0.45087 -2.69259 2.51797 -0.64240 -2.52388 0.59893 -0.04618 3.07663 0.01905 -3.11418 -3.12071 0.02925 0.43804 -2.73492 -1.68978 1.42045 2.48073 -0.69223 3.11766 -0.03345 0.00754 3.13961 -3.10206 0.04208 0.00857 -3.13048 -3.12062 -0.01697 0.03037 3.13401 -0.01563 3.14119 3.12342 -0.00294 3.11582 -0.03201 0.00999 -3.13784 0.00634 -3.12884 3.13276 -0.00243 3.09394 -0.05591 0.00166 3.13499 -3.10052 0.04963 -0.00952 3.14063 0.00715 3.13121 -3.12599 -0.00193 0.00866 -3.14086 3.14153 -0.00799 -0.00797 3.12715 -3.13193 0.00319 -0.00003 -3.13512 -3.13364 0.01445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.001526 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.203641e-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 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.75 1.7473 1.3567 1.4434 1.2112 1.3776 1.3876 1.5132 1.5273 1.5185 1.5166 1.5414 1.4751 1.0841 1.4821 1.0825 1.0944 1.0942 1.093 1.0874 1.094 1.0941 1.3304 1.0827 1.5131 1.0922 1.0904 1.3935 1.3967 1.3938 1.0799 1.3944 1.0849 1.3941 1.3912 1.0841 1.0828 1.3903 1.3943 1.3939 1.0829 1.3925 1.0833 1.3931 1.0831 1.3955 1.0844 1.0832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 117.5693 119.3175 116.5926 119.9609 115.3608 120.8545 113.5051 122.3992 115.059 121.7274 112.9554 114.1267 122.8834 115.9783 121.1946 114.8483 112.8162 110.4999 110.1503 111.9704 108.0296 108.0825 107.9808 112.9059 109.3012 110.0036 108.5801 107.9702 107.9473 124.3822 118.54 117.0777 123.3482 109.8314 126.8111 113.775 123.9755 122.2479 112.0637 109.0798 105.2111 110.5523 110.5726 109.1966 120.9472 119.346 119.6826 119.9411 120.7292 119.3274 119.8705 120.1215 120.0078 122.6058 116.647 120.7137 120.7459 119.8004 119.448 119.0362 119.1558 121.807 118.1496 120.7497 121.0393 119.2637 119.2064 121.5281 119.2004 119.504 121.2938 120.3842 119.506 120.1022 120.3598 119.4995 120.1392 119.7491 119.9367 120.3131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 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 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 -4.5988 174.3641 -94.3095 28.4434 145.4828 -21.065 161.0283 121.2485 -61.5709 143.7003 -2.515 0.2465 -145.9688 -142.9726 2.9915 -0.0995 145.8646 153.8878 -86.8261 33.3467 85.2483 -155.4655 -35.2927 -60.3463 58.9398 179.1126 -37.324 83.6391 -158.005 34.6687 155.6318 -86.0123 178.1728 -60.8641 57.4918 -0.4224 -141.6797 141.1853 -0.072 -120.6882 59.2057 167.0114 -13.0947 25.8111 -154.2951 144.2585 -36.8236 -144.6257 34.2922 -2.6573 176.2607 1.0935 -178.4209 -178.8018 1.6838 25.1125 -156.6832 -96.8022 81.4021 142.1467 -39.6489 178.6322 -1.9187 0.4339 179.883 -177.736 2.4114 0.4913 -179.3612 -178.799 -0.9752 1.7442 179.5679 -0.8967 179.9768 178.956 -0.1705 178.5233 -1.8342 0.5744 -179.7832 0.3633 -179.2692 179.4928 -0.1397 177.2693 -3.2049 0.0973 179.6231 -177.6465 2.8449 -0.548 179.9434 0.4092 179.4056 -179.1052 -0.1088 0.497 -179.9564 179.9965 -0.4568 -0.4579 179.1734 -179.4483 0.183 -0.0006 -179.6304 -179.5443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0572718800 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 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4.690198 5.230530 4.215857 2.846109 4.985133 2.360704 4.719887 3.562683 0.000000 4.585169 3.851080 5.674521 5.515214 2.361590 6.220479 4.778462 5.411194 7.256646 6.972008 4.041504 5.381530 3.851635 6.036621 5.179093 3.798029 6.052788 3.453279 5.834496 4.664773 1.385815 0.000000 5.549051 5.735787 4.807132 5.617571 2.403042 6.112235 4.821811 4.952489 6.876753 7.215276 4.797464 5.022927 5.073472 5.248591 4.386509 3.176847 5.204032 2.972027 5.080367 4.090843 1.389726 2.411113 0.000000 3.605121 3.637951 6.135763 5.973227 3.630591 5.962359 4.462563 5.376506 6.798288 6.830896 3.854897 5.713591 3.374781 6.768284 6.117191 4.773408 7.124025 4.643962 7.030218 5.909298 2.394769 1.386971 2.775796 0.000000 4.758524 5.579387 5.337004 6.055489 3.656128 5.837500 4.496501 4.904479 6.381658 7.065276 4.626384 5.366804 4.706416 6.069769 5.458097 4.290841 6.416185 4.296119 6.417632 5.467591 2.395398 2.774386 1.385553 2.397021 0.000000 3.708378 4.619426 5.982491 6.227192 4.138890 5.760401 4.308763 5.124665 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2.762522 4.127783 4.741629 4.675964 6.979869 7.849321 7.540240 9.211812 8.677537 10.155972 9.929085 7.889524 7.681218 7.530530 7.085689 6.911667 6.671318 3.054204 3.656378 1.763477 0.000000 4.678063 6.547493 4.680390 4.969681 7.887645 2.171906 2.697492 2.685983 1.090602 3.472902 4.122161 4.121471 4.846842 6.094743 6.884158 6.590776 8.209454 7.709792 9.127076 8.916787 6.970477 7.020476 6.370711 6.477331 5.759598 5.817497 2.406701 2.388838 1.762119 1.760775 0.000000 4.891711 4.650125 4.196466 2.422511 7.201366 2.187285 2.800558 2.860544 3.481802 1.084996 2.747328 2.893109 3.742520 5.007525 5.857885 5.708310 7.124486 6.876148 8.078756 7.983511 6.772959 6.539394 7.019012 6.566791 7.029833 6.810295 3.828791 3.892385 3.802847 3.763577 4.333154 0.000000 4.582368 5.149698 5.393189 4.031432 8.420893 2.131817 3.072693 3.503519 2.735340 1.091048 3.366415 4.154062 4.015884 6.435497 7.325624 7.084605 8.648341 8.235359 9.602627 9.431896 7.764647 7.405485 7.836609 7.110623 7.544264 7.176672 3.784276 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0.2295522 0.1418360 0.1075983 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= 727 727 727 727 727 MxSgAt= 46 MxSgA2= 46. 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= 708 RedAO= T EigKep= 1.09D-06 NBF= 708 NBsUse= 706 1.00D-06 EigRej= 7.32D-07 NBFU= 706 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= 726 726 726 726 726 MxSgAt= 46 MxSgA2= 46. 1 1.05012773e-01 8.79075645e-01 9.99183890e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010582967 -0.004460010 0.009380086 0.001663067 -0.007829521 -0.012169657 0.002047421 0.001703559 0.013179061 -0.000967945 -0.000942984 -0.014592096 0.004561188 -0.009580805 -0.005649783 -0.004698829 0.004739502 -0.000436620 -0.002290465 -0.008885429 0.000447663 0.007061208 0.002673995 0.005149091 -0.001944750 0.000859879 0.003320067 -0.000613460 0.001496043 -0.004236499 0.004044337 0.002918171 -0.000300713 -0.009139561 -0.000909360 0.004046859 0.003640958 0.004721914 0.000882547 0.010325492 0.003331047 -0.004216351 -0.000592679 0.001569363 0.000073834 -0.005824772 0.000758545 -0.000137199 0.003181405 0.004681622 -0.000319910 0.004317733 0.005368089 0.000854877 0.005333452 -0.000328955 -0.000565148 0.003430385 -0.004131085 -0.001026533 -0.006786977 0.000163816 0.002559788 -0.000093914 -0.002521440 -0.004708010 0.003912128 0.001367461 0.003732570 -0.004141808 -0.002199307 -0.002673023 -0.000820375 0.001585571 0.004943187 -0.004554687 -0.000884927 0.002339494 -0.000375997 -0.000030708 -0.000355007 0.001177842 0.000300102 -0.000838049 0.000562757 0.002316907 -0.000116119 -0.002115859 -0.000374276 -0.000801587 0.000627250 -0.001022875 0.001416093 0.002329716 -0.001148120 -0.000065981 -0.002298479 -0.000275212 -0.000100784 0.000554966 0.002066453 0.000493107 0.000846169 0.001357184 0.000062135 -0.002686569 -0.000252759 -0.000512077 -0.000346192 0.000263176 0.001051647 0.000202304 0.000686658 0.000229022 0.000458955 0.001153248 0.000057055 0.001610111 -0.000054194 -0.000201221 -0.000812035 -0.001343944 0.000128686 0.001246889 0.000382640 -0.000740065 0.001054993 0.000398381 -0.001003940 -0.000992549 -0.000066129 -0.000727147 -0.000178501 0.000373562 0.001573489 -0.001331358 0.000005151 0.000573160 0.014592096 0.003762965 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1958.68987759870 -1958.68989888655 -0.000021287849 -1958.68989827773 0.000000608823 -1958.68989924584 -0.000000968115 -1958.68989926023 -0.000000014384 -1958.68989926383 -0.000000003602 -1958.68989926419 -0.000000000359 -1958.68989926418 0.000000000005 -1958.68989926457 -0.000000000387 -1958.68989926447 0.000000000100 -1958.68989926427 0.000000000199 -1958.68989926 11 1.952116138696e+03 -9.939584619736e+03 3.361338707425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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) PT258875.700S 2023-05-12T21:46:19.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.053626 0.177056 0.142062 -0.165568 0.009468 0.376324 0.412568 -0.176349 -0.284353 -0.600435 -0.997066 -0.985731 0.215509 -0.107503 0.312460 0.793847 -0.470134 -0.447336 -0.255911 -0.342292 -0.258748 -0.257838 -0.107465 0.349734 -0.020378 -0.359141 0.153153 0.179864 0.149040 0.146977 0.133328 0.171309 0.141889 0.145730 0.189590 0.208611 0.163929 0.183933 0.115414 0.128344 0.127676 0.131189 0.132551 0.139070 0.124010 0.127987 -0.00000 -101.57267 -101.56939 -19.17974 -19.16749 -19.12374 -10.31760 -10.28883 -10.24540 -10.24298 -10.24127 -10.21724 -10.21161 -10.20797 -10.20045 -10.19768 -10.18597 -10.18564 -10.18350 -10.18256 -10.18062 -10.18009 -10.17927 -10.17927 -10.17911 -10.17817 -10.16953 -9.48731 -9.48392 -7.25205 -7.24884 -7.24202 -7.24171 -7.23853 -7.23827 -1.12085 -1.08732 -1.03639 -0.92464 -0.90087 -0.87514 -0.86207 -0.84284 -0.79659 -0.77764 -0.76891 -0.75988 -0.75315 -0.74063 -0.72100 -0.70695 -0.66343 -0.64393 -0.62475 -0.61386 -0.59649 -0.59106 -0.56896 -0.55622 -0.55329 -0.52637 -0.52034 -0.50631 -0.50172 -0.49408 -0.48403 -0.48136 -0.47952 -0.47049 -0.46303 -0.45492 -0.44997 -0.44269 -0.44061 -0.43617 -0.42849 -0.41914 -0.41388 -0.41079 -0.40568 -0.40420 -0.39637 -0.39162 -0.38339 -0.37796 -0.37551 -0.37099 -0.36407 -0.36132 -0.35224 -0.34770 -0.33676 -0.33324 -0.32927 -0.32230 -0.31962 -0.30546 -0.29422 -0.26894 -0.26204 -0.25751 -0.24919 -0.23214 -0.03545 -0.02627 -0.02320 -0.01973 -0.01662 -0.01130 -0.00874 -0.00354 0.00564 0.00826 0.01415 0.01706 0.01974 0.02549 0.03159 0.03416 0.03555 0.03663 0.04153 0.04717 0.05130 0.05435 0.05500 0.05801 0.05929 0.06095 0.06706 0.07303 0.07938 0.08139 0.08192 0.08390 0.08928 0.09144 0.09761 0.10010 0.10436 0.10707 0.10834 0.11078 0.11413 0.11535 0.11713 0.12078 0.12376 0.12403 0.12652 0.13054 0.13280 0.13392 0.13631 0.13977 0.14230 0.14569 0.14656 0.15194 0.15508 0.15655 0.16058 0.16250 0.16504 0.16638 0.16735 0.17137 0.17407 0.17555 0.17798 0.17861 0.18496 0.18683 0.18829 0.19119 0.19275 0.19490 0.19914 0.20133 0.20279 0.20654 0.20929 0.21271 0.21536 0.21552 0.21631 0.21936 0.22148 0.22504 0.22722 0.22942 0.23353 0.23417 0.23525 0.23802 0.24245 0.24321 0.24579 0.24830 0.24986 0.25312 0.25635 0.25682 0.25871 0.26152 0.26445 0.26650 0.26859 0.27113 0.27124 0.27726 0.28077 0.28421 0.28773 0.28781 0.28880 0.29214 0.29698 0.29931 0.30198 0.30370 0.31049 0.31299 0.31488 0.31595 0.31987 0.32256 0.32565 0.33019 0.33355 0.33418 0.34122 0.34521 0.35155 0.35381 0.35673 0.36055 0.36457 0.36769 0.37194 0.37843 0.38188 0.38716 0.39016 0.39363 0.40147 0.40598 0.40787 0.41295 0.42435 0.42943 0.43352 0.43770 0.44316 0.44572 0.44989 0.46055 0.46693 0.47281 0.47665 0.48902 0.49072 0.49763 0.50620 0.51281 0.51627 0.52264 0.52741 0.53061 0.53500 0.54439 0.54544 0.54886 0.55033 0.55762 0.56257 0.56697 0.56984 0.57403 0.57597 0.58437 0.58974 0.59436 0.59872 0.60252 0.61214 0.61791 0.62116 0.62493 0.62684 0.63004 0.63415 0.63740 0.63979 0.64596 0.65572 0.66674 0.66780 0.67209 0.67552 0.67950 0.68058 0.68420 0.68834 0.69186 0.69423 0.69599 0.70069 0.70530 0.70681 0.71087 0.71406 0.71915 0.72420 0.72778 0.73159 0.73789 0.74319 0.74508 0.75126 0.75320 0.75870 0.76159 0.76359 0.77005 0.77254 0.78030 0.78189 0.78330 0.79006 0.79761 0.80384 0.80948 0.81238 0.82033 0.82414 0.83002 0.83380 0.83879 0.84593 0.85821 0.86051 0.87141 0.87641 0.87942 0.88398 0.88876 0.89751 0.90632 0.90998 0.91411 0.92102 0.92283 0.92927 0.93730 0.94017 0.94665 0.95213 0.96851 0.97158 0.97493 0.98730 0.99293 0.99417 1.00771 1.01724 1.02515 1.03451 1.03855 1.04301 1.04912 1.05128 1.05614 1.06324 1.06957 1.07203 1.07637 1.08806 1.09283 1.09695 1.10198 1.11042 1.12324 1.13779 1.14449 1.14861 1.15385 1.16150 1.18156 1.18310 1.19285 1.19968 1.22848 1.23611 1.23951 1.24300 1.25637 1.27907 1.28370 1.29889 1.30718 1.31333 1.32196 1.32401 1.34117 1.34774 1.36346 1.37540 1.38581 1.39193 1.40211 1.41033 1.43195 1.44512 1.45147 1.45463 1.46122 1.47221 1.48124 1.48620 1.49452 1.50840 1.51526 1.51905 1.52388 1.52827 1.53365 1.54202 1.55404 1.56528 1.56776 1.57588 1.58353 1.58518 1.58727 1.59554 1.59886 1.60285 1.61635 1.62203 1.62853 1.63865 1.64280 1.65094 1.65784 1.66328 1.67094 1.67484 1.68298 1.68742 1.69297 1.69888 1.70691 1.70919 1.71381 1.72382 1.73566 1.73834 1.74604 1.75434 1.75888 1.77391 1.77522 1.78576 1.79738 1.79898 1.80899 1.81649 1.83468 1.83950 1.84477 1.85415 1.86497 1.87365 1.88529 1.89685 1.90383 1.91093 1.91557 1.92252 1.92769 1.92891 1.93509 1.94105 1.95128 1.95880 1.96237 1.97004 1.97411 1.97554 1.98433 1.99692 2.00073 2.00901 2.01422 2.02384 2.02940 2.03207 2.04241 2.04960 2.05275 2.06082 2.07975 2.09585 2.10329 2.11160 2.12294 2.13664 2.14970 2.15875 2.16863 2.18222 2.20276 2.21956 2.22557 2.23526 2.23894 2.27612 2.28008 2.28971 2.30186 2.31661 2.32297 2.33839 2.34192 2.34568 2.35775 2.36743 2.39666 2.40915 2.41140 2.42063 2.43313 2.44358 2.45161 2.47063 2.47532 2.48231 2.48949 2.50159 2.51343 2.51454 2.51816 2.53247 2.53813 2.54702 2.55246 2.56590 2.60957 2.61885 2.62805 2.62969 2.64333 2.64898 2.65253 2.65696 2.67028 2.67397 2.68852 2.70740 2.71127 2.71687 2.72585 2.73685 2.74584 2.75682 2.76318 2.76832 2.77710 2.78503 2.79329 2.79710 2.79751 2.80206 2.81038 2.81836 2.82533 2.83155 2.83622 2.84344 2.85049 2.85614 2.86696 2.88015 2.89006 2.89562 2.90125 2.91407 2.92359 2.92855 2.93655 2.94767 2.95123 2.95935 2.97108 2.97776 2.98496 3.00291 3.01814 3.02454 3.04509 3.08086 3.08717 3.09423 3.10739 3.11470 3.12592 3.14338 3.15006 3.16423 3.16750 3.17624 3.20000 3.20630 3.23554 3.24322 3.28261 3.31320 3.33710 3.34999 3.36915 3.37572 3.38098 3.39741 3.41158 3.45717 3.46283 3.52673 3.53569 3.56438 3.58256 3.61146 3.61627 3.62228 3.65775 3.66604 3.68788 3.71360 3.73157 3.78280 3.80501 3.82521 3.84314 3.84470 3.85710 3.98950 3.99683 4.00898 4.03184 4.04216 4.10145 4.11808 4.13433 4.14947 4.15893 4.17628 4.20271 4.26270 4.30434 4.31862 4.53663 4.55858 4.83965 4.85807 5.10900 5.14780 5.15954 5.28716 5.41616 5.44984 5.65908 5.89565 5.91512 9.79908 9.81214 23.54593 23.60640 23.63193 23.79808 23.83302 23.86215 23.88288 23.94692 23.95081 23.95741 23.96887 23.98315 23.98867 23.99787 24.07541 24.07727 24.09505 24.10329 24.18982 24.19489 24.20645 25.95305 25.97655 26.00085 26.14069 26.62541 26.76018 49.91760 49.99141 50.03769 215.79758 215.81078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.081971 0.230884 0.138547 -0.159826 -0.000169 0.415678 0.550356 -0.270437 -0.292361 -0.593319 -1.063287 -1.009065 0.068971 -0.067084 0.280897 0.758097 -0.475680 -0.359064 -0.192538 -0.444308 -0.186774 -0.447895 -0.148730 0.608684 -0.002295 -0.447183 0.149857 0.181530 0.150826 0.148629 0.135472 0.167673 0.145873 0.145502 0.195708 0.209034 0.166519 0.192738 0.117042 0.129877 0.129347 0.133209 0.132058 0.132831 0.126321 0.135884 -0.00000 9.58499006e-02 1.01815883e+00 9.61869126e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2436 2.5879 2.4448 3.5684 -160.0559 -165.2503 -167.3188 1.5210 -5.6553 2.9810 4.1524 -1.0420 -3.1104 1.5210 -5.6553 2.9810 55.8233 52.2114 10.2965 -10.2718 38.2650 -0.4702 -19.7538 -10.4887 -8.9609 -1.6849 -7606.2226 -4595.8434 -1516.9267 49.1563 -123.5312 114.7439 89.8787 32.8116 32.1462 -1992.4312 -1638.3546 -1038.7156 -20.8849 -24.5987 9.7889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1958.6898993 3.595E-9 7.528E-6 3.5625977,-0.6751232,-2.8874745,0.8373578,-3.8726884,2.273174 C01 [X(C21H20Cl2O3)] 0.0571952 1.0438071 0.9371352 -0.000008033 -0.000003986 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Gaussian 16 GINC-BELVIS28 VALENTIN Optimization Permethrin-cis/ CONF10 gas EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0324,-1.2437,.0583;-2.6817,-1.6286,-2.5124;1.3495,2.6041,.6042;.2445,2.2939,-1.3443;2.7001,-2.2726,.0714;-2.3337,2.6638,.3975;-2.0492,1.1776,.4151;-.9304,2.1807,.7584;-3.1498,3.2135,1.554;-2.5991,3.3685,-.919;-2.0121,.3654,-.8156;.2379,2.3629,-.1351;-2.8009,-.68,-1.0499;2.611,2.6843,-.0928;3.3402,1.3585,-.1026;2.6447,.1572,.0201;4.7262,1.3409,-.2746;3.3346,-1.0532,-.0202;5.4033,.1233,-.3327;4.7164,-1.0795,-.2026;1.4343,-2.3392,.6359;.3969,-2.8468,-.138;1.2244,-1.9628,1.9619;-.8717,-2.9777,.4244;-.0493,-2.0891,2.5105;-1.1,-2.5963,1.7447;-2.4241,.6487,1.284;-.6679,2.2279,1.8075;-2.9221,4.2718,1.715;-4.2186,3.1264,1.3361;-2.9507,2.6781,2.4859;-1.9869,2.9886,-1.7334;-3.6524,3.2467,-1.1884;-2.3987,4.4394,-.8173;-1.3005,.6288,-1.5879;2.4337,3.0319,-1.1129;3.1887,3.4354,.4467;1.5733,.1512,.1555;5.276,2.2721,-.3604;6.4791,.1109,-.4666;5.2264,-2.0342,-.2335;.5917,-3.1241,-1.1665;2.0508,-1.571,2.5425;-1.685,-3.3637,-.1778;-.2182,-1.7972,3.5411;-2.0918,-2.6886,2.1703; Optimization Permethrin-cis/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/gas/CONF10/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 14 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 25 25 26 13 13 12 14 12 18 21 7 8 9 10 8 11 27 12 28 29 30 31 32 33 34 13 35 15 36 37 16 17 18 38 19 39 20 20 40 41 22 23 24 42 25 43 26 44 26 45 46 1.75 1.7473 1.3567 1.4434 1.2112 1.3776 1.3876 1.5132 1.5273 1.5185 1.5166 1.5414 1.4751 1.0841 1.4821 1.0825 1.0944 1.0942 1.093 1.0874 1.094 1.0941 1.3304 1.0827 1.5131 1.0922 1.0904 1.3935 1.3967 1.3938 1.0799 1.3944 1.0849 1.3941 1.3912 1.0841 1.0828 1.3903 1.3943 1.3939 1.0829 1.3925 1.0833 1.3931 1.0831 1.3955 1.0844 1.0832 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 12 18 7 7 8 8 9 6 6 8 8 11 6 6 7 7 12 6 6 6 29 29 30 6 6 6 32 32 33 7 7 13 3 3 4 1 1 2 3 3 3 15 15 36 14 14 16 15 15 18 15 15 19 5 5 16 17 17 20 18 18 19 5 5 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 3 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 21 9 10 9 10 10 11 27 11 27 27 12 28 12 28 28 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 4 8 8 2 11 11 15 36 37 36 37 37 16 17 17 18 38 38 19 39 39 16 20 20 20 40 40 19 41 41 22 23 23 24 42 42 25 43 43 26 44 44 26 45 45 25 46 46 117.5693 119.3175 116.5926 119.9609 115.3608 120.8545 113.5051 122.3992 115.059 121.7274 112.9554 114.1267 122.8834 115.9783 121.1946 114.8483 112.8162 110.4999 110.1503 111.9704 108.0296 108.0825 107.9808 112.9059 109.3012 110.0036 108.5801 107.9702 107.9473 124.3822 118.54 117.0777 123.3482 109.8314 126.8111 113.775 123.9755 122.2479 112.0637 109.0798 105.2111 110.5523 110.5726 109.1966 120.9472 119.346 119.6826 119.9411 120.7292 119.3274 119.8705 120.1215 120.0078 122.6058 116.647 120.7137 120.7459 119.8004 119.448 119.0362 119.1558 121.807 118.1496 120.7497 121.0393 119.2637 119.2064 121.5281 119.2004 119.504 121.2938 120.3842 119.506 120.1022 120.3598 119.4995 120.1392 119.7491 119.9367 120.3131 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 12 12 12 21 21 18 18 9 9 10 10 9 9 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 11 11 27 27 6 6 8 8 27 27 6 6 7 7 28 28 7 7 35 35 3 3 36 36 37 37 14 14 17 17 14 14 16 16 15 15 38 38 15 15 39 39 5 5 16 16 17 17 40 40 5 5 23 23 5 5 22 22 21 21 42 42 21 21 43 43 22 22 44 44 23 23 45 45 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 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 12 12 14 14 14 18 18 21 21 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 8 15 36 37 16 20 22 23 11 27 11 27 12 28 12 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 12 28 12 28 13 35 13 35 13 35 3 4 3 4 3 4 1 2 1 2 16 17 16 17 16 17 18 38 18 38 19 39 19 39 5 20 5 20 20 40 20 40 19 41 19 41 18 41 18 41 24 42 24 42 25 43 25 43 26 44 26 44 26 45 26 45 25 46 25 46 24 46 24 46 -4.5988 174.3641 -94.3095 28.4434 145.4828 -21.065 161.0283 121.2485 -61.5709 143.7003 -2.515 0.2465 -145.9688 -142.9726 2.9915 -0.0995 145.8646 153.8878 -86.8261 33.3467 85.2483 -155.4655 -35.2927 -60.3463 58.9398 179.1126 -37.324 83.6391 -158.005 34.6687 155.6318 -86.0123 178.1728 -60.8641 57.4918 -0.4224 -141.6797 141.1853 -0.072 -120.6882 59.2057 167.0114 -13.0947 25.8111 -154.2951 144.2585 -36.8236 -144.6257 34.2922 -2.6573 176.2607 1.0935 -178.4209 -178.8018 1.6838 25.1125 -156.6832 -96.8022 81.4021 142.1467 -39.6489 178.6322 -1.9187 0.4339 179.883 -177.736 2.4114 0.4913 -179.3612 -178.799 -0.9752 1.7442 179.5679 -0.8967 179.9768 178.956 -0.1705 178.5233 -1.8342 0.5744 -179.7832 0.3633 -179.2692 179.4928 -0.1397 177.2693 -3.2049 0.0973 179.6231 -177.6465 2.8449 -0.548 179.9434 0.4092 179.4056 -179.1052 -0.1088 0.497 -179.9564 179.9965 -0.4568 -0.4579 179.1734 -179.4483 0.183 -0.0006 -179.6304 -179.5443 0.8258 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00145 0.00176 0.00247 0.00250 0.00426 0.01452 0.01543 0.01693 0.01726 0.01733 0.01758 0.01843 0.01892 0.01957 0.01995 0.02062 0.02128 0.02194 0.02279 0.02283 0.02375 0.02386 0.02526 0.02641 0.02769 0.02876 0.02901 0.02962 0.03012 0.03144 0.03340 0.03905 0.03998 0.04469 0.04493 0.04611 0.04735 0.05622 0.05727 0.06266 0.06318 0.07332 0.08106 0.09187 0.09244 0.10111 0.10726 0.10860 0.11092 0.11367 0.11792 0.11981 0.11997 0.12171 0.12194 0.12381 0.12550 0.12567 0.12879 0.13798 0.14162 0.14683 0.15187 0.15628 0.15914 0.16964 0.17616 0.18161 0.18371 0.18478 0.19129 0.19396 0.19503 0.19626 0.20496 0.21217 0.21689 0.21882 0.22159 0.23046 0.23583 0.24249 0.25810 0.26752 0.26842 0.29104 0.29579 0.29800 0.30214 0.31182 0.31745 0.32878 0.32898 0.33022 0.33226 0.33396 0.33643 0.34064 0.34124 0.34426 0.34893 0.35254 0.35321 0.35363 0.35439 0.35517 0.35600 0.35755 0.35890 0.35944 0.36044 0.36081 0.36202 0.36661 0.39069 0.39403 0.40449 0.40679 0.42468 0.43317 0.46229 0.46449 0.46527 0.46667 0.49315 0.50403 0.51050 0.52998 0.62604 0.83524 2.06191 Angle between quadratic step and forces= 80.14 degrees. 1 2 0.00068965 0.00000049 0.00000016 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 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.30702 3.30191 2.56370 2.72761 2.28882 2.60329 2.62219 2.85956 2.88621 2.86959 2.86595 2.91278 2.78745 2.04856 2.80068 2.04557 2.06817 2.06772 2.06541 2.05488 2.06745 2.06762 2.51403 2.04600 2.85935 2.06397 2.06063 2.63329 2.63945 2.63388 2.04081 2.63508 2.05011 2.63442 2.62902 2.04865 2.04621 2.62726 2.63480 2.63402 2.04644 2.63152 2.04712 2.63264 2.04668 2.63719 2.04914 2.04696 2.05197 2.08248 2.03493 2.09371 2.01343 2.10931 1.98104 2.13627 2.00816 2.12454 1.97144 1.99189 2.14472 2.02420 2.11524 2.00448 1.96901 1.92859 1.92248 1.95425 1.88547 1.88640 1.88462 1.97058 1.90767 1.91992 1.89508 1.88444 1.88404 2.17088 2.06891 2.04339 2.15283 1.91692 2.21327 1.98575 2.16378 2.13363 1.95588 1.90380 1.83628 1.92950 1.92986 1.90584 2.11093 2.08298 2.08886 2.09337 2.10712 2.08266 2.09214 2.09652 2.09453 2.13987 2.03587 2.10685 2.10741 2.09091 2.08476 2.07757 2.07966 2.12593 2.06210 2.10748 2.11253 2.08154 2.08054 2.12107 2.08044 2.08574 2.11698 2.10110 2.08577 2.09618 2.10067 2.08566 2.09682 2.09002 2.09329 2.09986 -0.08026 3.04323 -1.64601 0.49643 2.53915 -0.36765 2.81047 2.11619 -1.07462 2.50804 -0.04389 0.00430 -2.54764 -2.49534 0.05221 -0.00174 2.54582 2.68585 -1.51540 0.58201 1.48786 -2.71339 -0.61597 -1.05324 1.02869 3.12610 -0.65143 1.45978 -2.75771 0.60508 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2.493644 4.956798 0.000000 5.194685 6.537712 5.518585 6.388896 4.558623 5.853008 4.687630 4.906586 6.135920 7.228070 5.184116 5.570363 5.384727 6.425941 5.991376 4.940981 6.989501 5.085065 7.091944 6.235426 3.385900 3.874993 2.145250 3.396229 1.084356 2.154758 3.992836 4.405589 6.890425 6.716106 5.348680 7.338365 7.720282 7.914811 5.776103 7.211996 6.968662 4.297393 7.871935 8.034624 6.629210 4.957641 2.489258 4.293672 0.000000 3.211659 4.837302 6.504529 6.529650 5.247954 5.643557 4.246233 5.201263 6.027764 6.818367 4.271865 6.021683 3.860985 7.490374 7.145042 5.929325 8.288478 6.076026 8.387414 7.387259 3.861319 3.398069 3.401055 2.149493 2.155645 1.083205 3.468981 5.131434 7.024516 6.247649 5.444165 6.890609 6.996066 7.734855 5.075011 7.999063 8.267914 5.055392 9.235709 9.394152 7.730578 4.304122 4.306778 2.476904 2.486756 0.000000 C21H20Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9743,-1.3566,.2441;-2.7638,-1.6507,-2.4071;1.3799,2.5516,.6012;.1723,2.2796,-1.2913;2.7612,-2.2886,-.1439;-2.3096,2.564,.6;-2.0056,1.0822,.5597;-.8823,2.0914,.869;-3.0671,3.0697,1.8151;-2.6568,3.3011,-.6791;-2.0265,.3049,-.6938;.2321,2.315,-.0821;-2.8137,-.7447,-.9139;2.5995,2.6692,-.1618;3.3439,1.3548,-.2496;2.6718,.1407,-.1229;4.7183,1.3618,-.4983;3.3738,-1.0581,-.2356;5.4068,.1562,-.6284;4.7436,-1.0595,-.4949;1.5296,-2.389,.4875;.4574,-2.8898,-.242;1.389,-2.0525,1.8333;-.7762,-3.0545,.3856;.1495,-2.2123,2.4476;-.9356,-2.713,1.7269;-2.3247,.5241,1.4325;-.5625,2.1133,1.9029;-2.8443,4.1263,1.9932;-4.1451,2.9733,1.6542;-2.8096,2.5116,2.7189;-2.086,2.9527,-1.5366;-3.7218,3.1717,-.8934;-2.4648,4.3715,-.5582;-1.3624,.5999,-1.4965;2.3614,3.0424,-1.1603;3.1967,3.4133,.3661;1.6098,.1155,.0713;5.2506,2.3029,-.5879;6.4735,.163,-.8218;5.2633,-2.0055,-.581;.5982,-3.1357,-1.2872;2.2413,-1.6652,2.3783;-1.6167,-3.4352,-.1815;.0345,-1.9514,3.4938;-1.9009,-2.8314,2.2038; 0.2295522 0.1418360 0.1075983 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= 708 RedAO= T EigKep= 1.09D-06 NBF= 708 NBsUse= 706 1.00D-06 EigRej= 7.32D-07 NBFU= 706 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= 726 726 726 726 726 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.68989926421 -1958.68989926419 0.000000000022 -1958.68989926 2 1.952116138619e+03 -9.939584619848e+03 3.361338707614e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14192 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.91% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.16D-14 1.00D-09 XBig12= 3.22D+02 5.48D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.16D-14 1.00D-09 XBig12= 6.91D+01 1.64D+00. 138 vectors produced by pass 2 Test12= 6.16D-14 1.00D-09 XBig12= 6.67D-01 5.12D-02. 138 vectors produced by pass 3 Test12= 6.16D-14 1.00D-09 XBig12= 2.89D-03 4.72D-03. 138 vectors produced by pass 4 Test12= 6.16D-14 1.00D-09 XBig12= 7.71D-06 2.95D-04. 130 vectors produced by pass 5 Test12= 6.16D-14 1.00D-09 XBig12= 1.44D-08 6.82D-06. 51 vectors produced by pass 6 Test12= 6.16D-14 1.00D-09 XBig12= 1.81D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 6.16D-14 1.00D-09 XBig12= 2.44D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 874 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.063 26.100 273.519 -18.366 12.254 226.061 465.906 50.779 414.254 -25.645 30.780 388.065 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT146500.400S 2023-05-13T02:52:01.000 -101.57267 -101.56939 -19.17974 -19.16749 -19.12374 -10.31760 -10.28883 -10.24540 -10.24298 -10.24127 -10.21724 -10.21161 -10.20797 -10.20045 -10.19768 -10.18597 -10.18564 -10.18350 -10.18256 -10.18062 -10.18009 -10.17927 -10.17927 -10.17911 -10.17817 -10.16953 -9.48731 -9.48392 -7.25205 -7.24884 -7.24202 -7.24171 -7.23853 -7.23827 -1.12085 -1.08732 -1.03639 -0.92464 -0.90087 -0.87514 -0.86207 -0.84284 -0.79659 -0.77764 -0.76891 -0.75988 -0.75315 -0.74063 -0.72100 -0.70695 -0.66343 -0.64393 -0.62475 -0.61386 -0.59649 -0.59106 -0.56896 -0.55622 -0.55329 -0.52637 -0.52034 -0.50631 -0.50172 -0.49408 -0.48403 -0.48136 -0.47952 -0.47049 -0.46303 -0.45492 -0.44997 -0.44269 -0.44061 -0.43617 -0.42849 -0.41914 -0.41388 -0.41079 -0.40568 -0.40420 -0.39637 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1.70919 1.71381 1.72382 1.73566 1.73834 1.74604 1.75434 1.75888 1.77391 1.77522 1.78576 1.79738 1.79898 1.80899 1.81649 1.83468 1.83950 1.84477 1.85415 1.86497 1.87365 1.88529 1.89685 1.90383 1.91093 1.91557 1.92252 1.92769 1.92891 1.93509 1.94105 1.95128 1.95880 1.96237 1.97004 1.97411 1.97554 1.98433 1.99692 2.00073 2.00901 2.01422 2.02384 2.02940 2.03207 2.04241 2.04960 2.05275 2.06082 2.07975 2.09585 2.10329 2.11160 2.12294 2.13664 2.14970 2.15875 2.16863 2.18222 2.20276 2.21956 2.22557 2.23526 2.23894 2.27612 2.28008 2.28971 2.30186 2.31661 2.32297 2.33839 2.34192 2.34568 2.35775 2.36743 2.39666 2.40915 2.41140 2.42063 2.43313 2.44358 2.45161 2.47063 2.47532 2.48231 2.48949 2.50159 2.51343 2.51454 2.51816 2.53247 2.53813 2.54702 2.55246 2.56590 2.60957 2.61885 2.62805 2.62969 2.64333 2.64898 2.65253 2.65696 2.67028 2.67397 2.68852 2.70740 2.71127 2.71687 2.72585 2.73685 2.74584 2.75682 2.76318 2.76832 2.77710 2.78503 2.79329 2.79710 2.79751 2.80206 2.81038 2.81836 2.82533 2.83155 2.83622 2.84344 2.85049 2.85614 2.86696 2.88015 2.89006 2.89562 2.90125 2.91407 2.92359 2.92855 2.93655 2.94767 2.95123 2.95935 2.97108 2.97776 2.98496 3.00291 3.01814 3.02454 3.04509 3.08086 3.08717 3.09423 3.10739 3.11470 3.12592 3.14338 3.15006 3.16423 3.16750 3.17624 3.20000 3.20630 3.23554 3.24322 3.28261 3.31320 3.33710 3.34999 3.36915 3.37572 3.38098 3.39741 3.41158 3.45717 3.46283 3.52673 3.53569 3.56438 3.58256 3.61146 3.61627 3.62228 3.65775 3.66604 3.68788 3.71360 3.73157 3.78280 3.80501 3.82521 3.84314 3.84470 3.85710 3.98950 3.99683 4.00898 4.03184 4.04216 4.10145 4.11808 4.13433 4.14947 4.15893 4.17628 4.20271 4.26270 4.30434 4.31862 4.53663 4.55858 4.83965 4.85807 5.10900 5.14780 5.15954 5.28716 5.41616 5.44984 5.65908 5.89565 5.91512 9.79908 9.81214 23.54593 23.60640 23.63193 23.79808 23.83302 23.86215 23.88288 23.94692 23.95081 23.95741 23.96887 23.98315 23.98867 23.99787 24.07541 24.07727 24.09505 24.10329 24.18982 24.19489 24.20645 25.95305 25.97655 26.00085 26.14069 26.62541 26.76018 49.91760 49.99141 50.03769 215.79758 215.81078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.081971 0.230884 0.138547 -0.159826 -0.000169 0.415678 0.550356 -0.270437 -0.292361 -0.593319 -1.063287 -1.009065 0.068971 -0.067084 0.280897 0.758097 -0.475680 -0.359064 -0.192538 -0.444308 -0.186774 -0.447895 -0.148730 0.608684 -0.002295 -0.447183 0.149857 0.181530 0.150826 0.148629 0.135472 0.167673 0.145873 0.145502 0.195708 0.209034 0.166519 0.192738 0.117042 0.129877 0.129347 0.133209 0.132058 0.132831 0.126321 0.135884 -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 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C 0.081971 0.230884 0.138547 -0.159826 -0.000169 0.415678 0.700212 -0.088907 0.142566 -0.134271 -0.867579 -1.009065 0.068971 0.308469 0.280897 0.950834 -0.358637 -0.359064 -0.062662 -0.314962 -0.186774 -0.314686 -0.016671 0.741515 0.124025 -0.311298 0.00000 9.58499035e-02 1.01815890e+00 9.61869176e-01 3.27063481e+02 2.60996412e+01 2.73518550e+02 -1.83658063e+01 1.22542416e+01 2.26061141e+02 -2.3795 -0.0017 -0.0006 0.0017 1.6011 3.2913 14.0342 16.4866 22.1379 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0231 16.4563 22.1294 40.4771 43.8024 55.3590 67.0095 78.2805 85.9617 97.3405 138.4348 153.3202 172.8335 181.8213 199.4860 211.8722 216.1221 243.9083 249.7754 270.5982 276.3263 322.2308 327.1096 335.9353 362.3375 395.1886 403.1295 415.9009 425.2174 443.5711 451.0023 478.1053 492.5273 516.9393 529.9079 546.3911 581.9408 608.8834 628.9477 639.1823 641.4777 675.3965 698.1838 706.3802 733.7366 739.5911 784.7408 797.7272 800.2044 812.4275 845.4083 848.4212 851.7419 873.4627 896.4801 899.2861 913.8431 925.7249 946.8636 979.4799 983.2194 983.9000 986.3446 992.5088 1007.4396 1013.9596 1015.1017 1018.5392 1019.8971 1041.8416 1043.4416 1077.2740 1097.7839 1103.8283 1114.8446 1146.6993 1159.0404 1175.9710 1187.7272 1189.3272 1194.2662 1198.2908 1232.4028 1251.1766 1271.7052 1301.7324 1304.9447 1312.9017 1326.6393 1335.0746 1346.3011 1356.3443 1391.5039 1410.3504 1416.6692 1429.8218 1444.9669 1473.0831 1480.3076 1484.6631 1486.2441 1492.9757 1509.5542 1516.2364 1518.8335 1523.2030 1625.3473 1629.6610 1640.8293 1647.0212 1675.3069 1765.9019 3016.7885 3027.8619 3058.9613 3077.5188 3081.3779 3090.2939 3108.7593 3148.8945 3151.6804 3158.9944 3164.9878 3174.1663 3177.6152 3180.4599 3188.7616 3192.5486 3193.2767 3197.6695 3201.5821 3219.6435 6.5723 6.6732 4.5855 5.4765 6.9299 5.7048 8.1774 5.4137 5.7620 6.0437 4.7736 4.1071 3.9104 2.6920 2.9350 2.3697 2.1066 2.7024 2.0369 3.8424 4.3062 3.7868 5.3674 4.9939 4.6286 4.2372 4.1819 5.3611 2.9824 3.1119 3.5613 4.5996 3.7992 3.8587 3.0639 3.7226 7.3527 5.4568 6.0321 5.8116 6.1706 4.0052 2.3465 1.9531 3.7601 4.5169 1.6088 1.8531 5.4776 4.6955 1.4306 2.5408 4.6833 1.6251 2.1026 1.6150 1.7329 1.5390 3.7916 1.5318 1.3290 2.2744 1.7196 1.4824 1.3013 2.5670 2.9938 4.8097 2.3573 2.0769 2.0316 1.5305 1.4982 1.7145 1.8810 1.7384 2.3562 1.7604 1.1295 1.2322 1.2976 2.6014 3.3948 1.9805 3.8914 1.5460 1.2698 1.7025 2.2107 2.1855 2.0199 2.0393 1.4400 1.5763 1.2722 1.3937 1.7974 2.0771 1.2931 2.1296 1.0466 1.0582 1.0805 1.0907 2.2853 2.4347 5.9547 5.8164 6.2442 5.5644 7.8919 10.5148 1.0349 1.0405 1.0581 1.1021 1.1014 1.1021 1.1070 1.0958 1.0880 1.0876 1.0868 1.0890 1.0921 1.0882 1.0919 1.0888 1.0946 1.0948 1.0973 1.0894 0.0008 0.0011 0.0013 0.0053 0.0078 0.0103 0.0216 0.0195 0.0251 0.0337 0.0539 0.0569 0.0688 0.0524 0.0688 0.0627 0.0580 0.0947 0.0749 0.1658 0.1937 0.2317 0.3384 0.3320 0.3580 0.3899 0.4004 0.5464 0.3177 0.3607 0.4268 0.6195 0.5430 0.6075 0.5069 0.6548 1.4671 1.1919 1.4059 1.3989 1.4960 1.0764 0.6739 0.5742 1.1927 1.4557 0.5837 0.6948 2.0665 1.8260 0.6024 1.0776 2.0018 0.7305 0.9956 0.7695 0.8527 0.7770 2.0028 0.8659 0.7569 1.2973 0.9857 0.8604 0.7781 1.5549 1.8176 2.9398 1.4447 1.3282 1.3032 1.0465 1.0638 1.2308 1.3774 1.3468 1.8649 1.4344 0.9388 1.0269 1.0904 2.2008 3.0379 1.8267 3.7080 1.5435 1.2740 1.7290 2.2924 2.2951 2.1570 2.2104 1.6428 1.8473 1.5043 1.6788 2.2111 2.6557 1.6696 2.7657 1.3621 1.3897 1.4507 1.4774 3.1061 3.3282 9.2683 9.1012 9.9050 8.8933 13.0502 19.3189 5.5494 5.6206 5.8333 6.1498 6.1613 6.2014 6.3035 6.4018 6.3677 6.3945 6.4140 6.4644 6.4969 6.4853 6.5412 6.5386 6.5765 6.5955 6.6268 6.6537 0.1042 0.1888 1.0647 0.4492 0.4035 0.9494 0.1443 0.3516 0.3587 0.9277 0.7756 0.6286 0.2084 0.6839 0.0666 1.1536 1.5790 1.2207 0.5322 0.5091 3.4992 7.4006 4.2318 0.6844 3.1734 0.6376 2.2193 19.0653 0.3644 2.6911 1.1142 0.6487 13.0947 2.7976 6.5647 6.5138 0.8921 1.5697 0.7655 11.5740 4.7304 1.8148 17.2099 40.9797 0.1531 1.0909 73.2085 31.2966 52.3622 35.0884 12.7069 27.5734 12.2455 21.1172 21.7834 11.4904 13.7534 3.1741 46.2972 0.9069 0.8438 12.4730 10.9851 1.7008 0.0415 22.3850 12.2028 0.5646 4.8128 1.7723 6.2220 12.6912 6.2115 71.1582 48.9745 50.5759 216.2144 18.6945 0.7229 33.4508 11.3150 140.0159 151.2069 21.5969 269.3908 47.7349 19.6065 9.7430 3.3177 6.4957 1.3979 7.5848 30.7217 51.6013 9.8819 39.1418 76.7534 9.0032 41.6988 27.6035 0.7433 9.1622 7.5964 2.9372 120.9759 15.9793 112.3034 16.1969 5.7996 41.0484 30.0652 145.9670 28.5542 45.3604 22.3338 0.0420 41.5725 26.1851 6.4158 3.6307 1.6153 5.6204 5.2004 2.6641 19.0302 2.7400 9.7928 25.4538 5.8090 5.9886 3.1198 1.0518 0.04 0.00 -0.09 0.19 -0.02 -0.02 -0.00 0.01 0.10 0.04 0.08 0.07 -0.10 0.00 -0.03 -0.02 -0.00 -0.01 0.02 0.00 -0.00 -0.01 0.03 0.03 -0.07 -0.02 -0.03 0.00 -0.01 -0.02 0.08 0.00 -0.00 0.01 0.05 0.07 0.10 -0.00 -0.03 0.01 0.02 0.13 -0.04 -0.00 0.01 -0.05 0.01 0.05 -0.06 -0.03 -0.14 -0.09 -0.00 -0.06 -0.11 -0.04 -0.24 -0.12 -0.03 -0.20 -0.07 0.00 0.03 -0.11 0.01 0.09 -0.00 -0.01 0.04 -0.07 -0.00 0.15 0.03 -0.01 0.11 -0.01 -0.01 0.16 0.00 -0.01 -0.01 -0.05 0.04 0.04 -0.10 -0.02 -0.03 -0.06 -0.05 -0.07 -0.08 -0.02 -0.03 0.03 -0.00 -0.00 0.01 -0.03 -0.05 -0.02 -0.01 -0.02 0.12 0.00 0.03 0.05 0.12 0.16 0.04 -0.06 0.21 -0.03 0.03 0.17 -0.05 -0.04 -0.18 -0.13 -0.06 -0.36 -0.15 -0.04 -0.29 -0.16 0.01 0.08 0.03 -0.01 0.00 -0.10 -0.00 0.19 0.08 -0.02 0.11 0.02 -0.01 0.21 -0.06 -0.02 -0.08 -0.11 0.07 -0.11 -0.01 -0.05 -0.00 -0.01 -0.04 -0.00 0.13 -0.03 0.22 0.01 -0.04 0.03 -0.03 -0.05 -0.03 -0.00 -0.08 -0.00 0.03 -0.07 0.06 0.01 0.02 0.07 -0.06 0.00 -0.06 -0.01 -0.06 -0.00 -0.08 0.02 -0.08 -0.01 -0.03 -0.00 0.01 -0.02 -0.03 0.05 -0.03 0.11 -0.02 0.01 -0.18 0.07 -0.01 0.09 -0.00 0.02 -0.19 0.04 0.01 -0.06 0.09 0.00 0.15 0.08 0.12 0.07 0.05 -0.07 0.16 0.04 0.17 0.01 0.02 -0.02 0.10 0.01 0.11 0.02 -0.03 -0.07 -0.04 0.01 -0.13 -0.00 0.06 -0.08 0.10 0.03 -0.04 0.07 0.03 -0.11 0.04 0.00 0.04 0.05 0.01 0.05 0.07 0.04 0.01 0.11 -0.07 0.03 -0.06 -0.02 -0.02 0.00 -0.02 -0.03 0.01 0.08 -0.04 0.23 -0.06 0.02 -0.28 -0.02 0.04 -0.31 0.06 0.02 -0.08 0.11 0.17 0.06 0.06 -0.16 0.22 0.04 0.26 -0.05 -0.01 -0.07 0.11 -0.02 0.14 -0.03 0.01 -0.03 0.06 -0.03 -0.00 0.04 -0.04 -0.04 0.07 0.03 -0.06 0.03 0.05 -0.02 -0.02 -0.03 0.11 -0.09 -0.11 0.10 -0.03 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oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Permethrin-cis/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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0.2295522 0.1418360 0.1075983 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= 708 RedAO= T EigKep= 1.09D-06 NBF= 708 NBsUse= 706 1.00D-06 EigRej= 7.32D-07 NBFU= 706 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= 726 726 726 726 726 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.68989926436 -1958.68989926443 -0.000000000071 -1958.68989926 2 1.952116138646e+03 -9.939584619737e+03 3.361338707475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 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. PT1458.100S 2023-05-13T02:55:04.000 -101.57267 -101.56939 -19.17974 -19.16749 -19.12374 -10.31760 -10.28883 -10.24540 -10.24298 -10.24127 -10.21724 -10.21161 -10.20797 -10.20045 -10.19768 -10.18597 -10.18564 -10.18350 -10.18256 -10.18062 -10.18009 -10.17927 -10.17927 -10.17911 -10.17817 -10.16953 -9.48731 -9.48392 -7.25205 -7.24884 -7.24202 -7.24171 -7.23853 -7.23827 -1.12085 -1.08732 -1.03639 -0.92464 -0.90087 -0.87514 -0.86207 -0.84284 -0.79659 -0.77764 -0.76891 -0.75988 -0.75315 -0.74063 -0.72100 -0.70695 -0.66343 -0.64393 -0.62475 -0.61386 -0.59649 -0.59106 -0.56896 -0.55622 -0.55329 -0.52637 -0.52034 -0.50631 -0.50172 -0.49408 -0.48403 -0.48136 -0.47952 -0.47049 -0.46303 -0.45492 -0.44997 -0.44269 -0.44061 -0.43617 -0.42849 -0.41914 -0.41388 -0.41079 -0.40568 -0.40420 -0.39637 -0.39162 -0.38339 -0.37796 -0.37551 -0.37099 -0.36407 -0.36132 -0.35224 -0.34770 -0.33676 -0.33324 -0.32927 -0.32230 -0.31962 -0.30546 -0.29422 -0.26894 -0.26204 -0.25751 -0.24919 -0.23214 -0.03545 -0.02627 -0.02320 -0.01973 -0.01662 -0.01130 -0.00874 -0.00354 0.00564 0.00826 0.01415 0.01706 0.01974 0.02549 0.03159 0.03416 0.03555 0.03663 0.04153 0.04717 0.05130 0.05435 0.05500 0.05801 0.05929 0.06095 0.06706 0.07303 0.07938 0.08139 0.08192 0.08390 0.08928 0.09144 0.09761 0.10010 0.10436 0.10707 0.10834 0.11078 0.11413 0.11535 0.11713 0.12078 0.12376 0.12403 0.12652 0.13054 0.13280 0.13392 0.13631 0.13977 0.14230 0.14569 0.14656 0.15194 0.15508 0.15655 0.16058 0.16250 0.16504 0.16638 0.16735 0.17137 0.17407 0.17555 0.17798 0.17861 0.18496 0.18683 0.18829 0.19119 0.19275 0.19490 0.19914 0.20133 0.20279 0.20654 0.20929 0.21271 0.21536 0.21552 0.21631 0.21936 0.22148 0.22504 0.22722 0.22942 0.23353 0.23417 0.23525 0.23802 0.24245 0.24321 0.24579 0.24830 0.24986 0.25312 0.25635 0.25682 0.25871 0.26152 0.26445 0.26650 0.26859 0.27113 0.27124 0.27726 0.28077 0.28421 0.28773 0.28781 0.28880 0.29214 0.29698 0.29931 0.30198 0.30370 0.31049 0.31299 0.31488 0.31595 0.31987 0.32256 0.32565 0.33019 0.33355 0.33418 0.34122 0.34521 0.35155 0.35381 0.35673 0.36055 0.36457 0.36769 0.37194 0.37843 0.38188 0.38716 0.39016 0.39363 0.40147 0.40598 0.40787 0.41295 0.42435 0.42943 0.43352 0.43770 0.44316 0.44572 0.44989 0.46055 0.46693 0.47281 0.47665 0.48902 0.49072 0.49763 0.50620 0.51281 0.51627 0.52264 0.52741 0.53061 0.53500 0.54439 0.54544 0.54886 0.55033 0.55762 0.56257 0.56697 0.56984 0.57403 0.57597 0.58437 0.58974 0.59436 0.59872 0.60252 0.61214 0.61791 0.62116 0.62493 0.62684 0.63004 0.63415 0.63740 0.63979 0.64596 0.65572 0.66674 0.66780 0.67209 0.67552 0.67950 0.68058 0.68420 0.68834 0.69186 0.69423 0.69599 0.70069 0.70530 0.70681 0.71087 0.71406 0.71915 0.72420 0.72778 0.73159 0.73789 0.74319 0.74508 0.75126 0.75320 0.75870 0.76159 0.76359 0.77005 0.77254 0.78030 0.78189 0.78330 0.79006 0.79761 0.80384 0.80948 0.81238 0.82033 0.82414 0.83002 0.83380 0.83879 0.84593 0.85821 0.86051 0.87141 0.87641 0.87942 0.88398 0.88876 0.89751 0.90632 0.90998 0.91411 0.92102 0.92283 0.92927 0.93730 0.94017 0.94665 0.95213 0.96851 0.97158 0.97493 0.98730 0.99293 0.99417 1.00771 1.01724 1.02515 1.03451 1.03855 1.04301 1.04912 1.05128 1.05614 1.06324 1.06957 1.07203 1.07637 1.08806 1.09283 1.09695 1.10198 1.11042 1.12324 1.13779 1.14449 1.14861 1.15385 1.16150 1.18156 1.18310 1.19285 1.19968 1.22848 1.23611 1.23951 1.24300 1.25637 1.27907 1.28370 1.29889 1.30718 1.31333 1.32196 1.32401 1.34117 1.34774 1.36346 1.37540 1.38581 1.39193 1.40211 1.41033 1.43195 1.44512 1.45147 1.45463 1.46122 1.47221 1.48124 1.48620 1.49452 1.50840 1.51526 1.51905 1.52388 1.52827 1.53365 1.54202 1.55404 1.56528 1.56776 1.57588 1.58353 1.58518 1.58727 1.59554 1.59886 1.60285 1.61635 1.62203 1.62853 1.63865 1.64280 1.65094 1.65784 1.66328 1.67094 1.67484 1.68298 1.68742 1.69297 1.69888 1.70691 1.70919 1.71381 1.72382 1.73566 1.73834 1.74604 1.75434 1.75888 1.77391 1.77522 1.78576 1.79738 1.79898 1.80899 1.81649 1.83468 1.83950 1.84477 1.85415 1.86497 1.87365 1.88529 1.89685 1.90383 1.91093 1.91557 1.92252 1.92769 1.92891 1.93509 1.94105 1.95128 1.95880 1.96237 1.97004 1.97411 1.97554 1.98433 1.99692 2.00073 2.00901 2.01422 2.02384 2.02940 2.03207 2.04241 2.04960 2.05275 2.06082 2.07975 2.09585 2.10329 2.11160 2.12294 2.13664 2.14970 2.15875 2.16863 2.18222 2.20276 2.21956 2.22557 2.23526 2.23894 2.27612 2.28008 2.28971 2.30186 2.31661 2.32297 2.33839 2.34192 2.34568 2.35775 2.36743 2.39666 2.40915 2.41140 2.42063 2.43313 2.44358 2.45161 2.47063 2.47532 2.48231 2.48949 2.50159 2.51343 2.51454 2.51816 2.53247 2.53813 2.54702 2.55246 2.56590 2.60957 2.61885 2.62805 2.62969 2.64333 2.64898 2.65253 2.65696 2.67028 2.67397 2.68852 2.70740 2.71127 2.71687 2.72585 2.73685 2.74584 2.75682 2.76318 2.76832 2.77710 2.78503 2.79329 2.79710 2.79751 2.80206 2.81038 2.81836 2.82533 2.83155 2.83622 2.84344 2.85049 2.85614 2.86696 2.88015 2.89006 2.89562 2.90125 2.91407 2.92359 2.92855 2.93655 2.94767 2.95123 2.95935 2.97108 2.97776 2.98496 3.00291 3.01814 3.02454 3.04509 3.08086 3.08717 3.09423 3.10739 3.11470 3.12592 3.14338 3.15006 3.16423 3.16750 3.17624 3.20000 3.20630 3.23554 3.24322 3.28261 3.31320 3.33710 3.34999 3.36915 3.37572 3.38098 3.39741 3.41158 3.45717 3.46283 3.52673 3.53569 3.56438 3.58256 3.61146 3.61627 3.62228 3.65775 3.66604 3.68788 3.71360 3.73157 3.78280 3.80501 3.82521 3.84314 3.84470 3.85710 3.98950 3.99683 4.00898 4.03184 4.04216 4.10145 4.11808 4.13433 4.14947 4.15893 4.17628 4.20271 4.26270 4.30434 4.31862 4.53663 4.55858 4.83965 4.85807 5.10900 5.14780 5.15954 5.28716 5.41616 5.44984 5.65908 5.89565 5.91512 9.79908 9.81214 23.54593 23.60640 23.63193 23.79808 23.83302 23.86215 23.88288 23.94692 23.95081 23.95741 23.96887 23.98315 23.98867 23.99787 24.07541 24.07727 24.09505 24.10329 24.18982 24.19489 24.20645 25.95305 25.97655 26.00085 26.14069 26.62541 26.76018 49.91760 49.99141 50.03769 215.79758 215.81078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.081971 0.230884 0.138547 -0.159826 -0.000169 0.415678 0.550356 -0.270437 -0.292361 -0.593319 -1.063287 -1.009065 0.068971 -0.067084 0.280897 0.758097 -0.475680 -0.359064 -0.192538 -0.444308 -0.186774 -0.447895 -0.148730 0.608684 -0.002295 -0.447183 0.149857 0.181530 0.150826 0.148629 0.135472 0.167673 0.145873 0.145502 0.195708 0.209034 0.166519 0.192738 0.117042 0.129877 0.129347 0.133209 0.132058 0.132831 0.126321 0.135884 -0.00000 0.2436 2.5879 2.4448 3.5684 -160.0559 -165.2503 -167.3188 1.5210 -5.6553 2.9810 4.1524 -1.0420 -3.1104 1.5210 -5.6553 2.9810 55.8233 52.2114 10.2965 -10.2718 38.2650 -0.4702 -19.7538 -10.4887 -8.9609 -1.6849 -7606.2226 -4595.8434 -1516.9267 49.1563 -123.5312 114.7439 89.8787 32.8116 32.1462 -1992.4312 -1638.3546 -1038.7156 -20.8849 -24.5987 9.7889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-05-13T00:00:00.000 0 Wavefunction Permethrin-cis/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.6898993 RMSD=4.177e-10 Dipole=0.0571952,1.0438072,0.9371352 Quadrupole=3.5625976,-0.6751233,-2.8874744,0.8373579,-3.8726883,2.2731739 PG=C01 [X(C21H20Cl2O3)] 0 -4.0324302873 -1.2437003033 0.0582724674 0 -2.6816848078 -1.6286454961 -2.5123846708 0 1.3495407143 2.6041334169 0.6041710189 0 0.2444945256 2.2938627274 -1.3443339062 0 2.7001376057 -2.2725849306 0.0714377864 0 -2.3336661553 2.6637695282 0.3974589099 0 -2.0492488934 1.177628576 0.415127537 0 -0.9304110139 2.1807390863 0.7583723806 0 -3.149826171 3.2134639968 1.5540169911 0 -2.5990622395 3.3685255182 -0.9189521371 0 -2.0120829196 0.3653545893 -0.8155723107 0 0.2378980594 2.3629128513 -0.1351324701 0 -2.8008726634 -0.6800072229 -1.0498823044 0 2.6109530537 2.6842768823 -0.0928169023 0 3.3401650701 1.3585162933 -0.1025836184 0 2.644712022 0.1572351016 0.0200923063 0 4.7261620936 1.3408819333 -0.2745583986 0 3.3345568298 -1.0531982968 -0.0201540307 0 5.4033224525 0.1233018576 -0.3326849543 0 4.7163881175 -1.0794847248 -0.202638489 0 1.4343014577 -2.33919259 0.6359417786 0 0.3968784056 -2.8468079261 -0.1379890363 0 1.2243751439 -1.9627981551 1.9619398362 0 -0.8717436773 -2.9777353941 0.4244267742 0 -0.0493104914 -2.0891317205 2.5105107532 0 -1.0999921385 -2.5962563686 1.744729196 0 -2.4240640246 0.6487109235 1.2839925245 0 -0.6679148232 2.2279336305 1.8074716271 0 -2.9220886147 4.2717679337 1.7149595898 0 -4.218560153 3.1263608019 1.3361289928 0 -2.950735079 2.6780883899 2.4858534748 0 -1.9868902619 2.9885578961 -1.7333841153 0 -3.6523850624 3.2467076415 -1.1884227152 0 -2.398735483 4.4393498454 -0.8172578629 0 -1.3005239402 0.6287632979 -1.5879250208 0 2.4337342205 3.0319311494 -1.112936966 0 3.1887094092 3.435408968 0.4466822988 0 1.5733060373 0.1512075145 0.1555350157 0 5.2759988214 2.2721419127 -0.3604450613 0 6.4790517149 0.1109329954 -0.4665732071 0 5.2263617313 -2.0341860069 -0.2334605922 0 0.5917053063 -3.1241091976 -1.1665241625 0 2.0507774935 -1.5710443583 2.542544509 0 -1.6849917427 -3.3636582667 -0.1778241622 0 -0.2181859116 -1.7971820023 3.5410805228 0 -2.0917850065 -2.6886227622 2.1703452555 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0324,-1.2437,.0583;-2.6817,-1.6286,-2.5124;1.3495,2.6041,.6042;.2445,2.2939,-1.3443;2.7001,-2.2726,.0714;-2.3337,2.6638,.3975;-2.0492,1.1776,.4151;-.9304,2.1807,.7584;-3.1498,3.2135,1.554;-2.5991,3.3685,-.919;-2.0121,.3654,-.8156;.2379,2.3629,-.1351;-2.8009,-.68,-1.0499;2.611,2.6843,-.0928;3.3402,1.3585,-.1026;2.6447,.1572,.0201;4.7262,1.3409,-.2746;3.3346,-1.0532,-.0202;5.4033,.1233,-.3327;4.7164,-1.0795,-.2026;1.4343,-2.3392,.6359;.3969,-2.8468,-.138;1.2244,-1.9628,1.9619;-.8717,-2.9777,.4244;-.0493,-2.0891,2.5105;-1.1,-2.5963,1.7447;-2.4241,.6487,1.284;-.6679,2.2279,1.8075;-2.9221,4.2718,1.715;-4.2186,3.1264,1.3361;-2.9507,2.6781,2.4859;-1.9869,2.9886,-1.7334;-3.6524,3.2467,-1.1884;-2.3987,4.4394,-.8173;-1.3005,.6288,-1.5879;2.4337,3.0319,-1.1129;3.1887,3.4354,.4467;1.5733,.1512,.1555;5.276,2.2721,-.3604;6.4791,.1109,-.4666;5.2264,-2.0342,-.2335;.5917,-3.1241,-1.1665;2.0508,-1.571,2.5425;-1.685,-3.3637,-.1778;-.2182,-1.7972,3.5411;-2.0918,-2.6886,2.1703; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Permethrin-cis/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 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4.293672 0.000000 3.211659 4.837302 6.504529 6.529650 5.247954 5.643557 4.246233 5.201263 6.027764 6.818367 4.271865 6.021683 3.860985 7.490374 7.145042 5.929325 8.288478 6.076026 8.387414 7.387259 3.861319 3.398069 3.401055 2.149493 2.155645 1.083205 3.468981 5.131434 7.024516 6.247649 5.444165 6.890609 6.996066 7.734855 5.075011 7.999063 8.267914 5.055392 9.235709 9.394152 7.730578 4.304122 4.306778 2.476904 2.486756 0.000000 C21H20Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9743,-1.3566,.2441;-2.7638,-1.6507,-2.4071;1.3799,2.5516,.6012;.1723,2.2796,-1.2913;2.7612,-2.2886,-.1439;-2.3096,2.564,.6;-2.0056,1.0822,.5597;-.8823,2.0914,.869;-3.0671,3.0697,1.8151;-2.6568,3.3011,-.6791;-2.0265,.3049,-.6938;.2321,2.315,-.0821;-2.8137,-.7447,-.9139;2.5995,2.6692,-.1618;3.3439,1.3548,-.2496;2.6718,.1407,-.1229;4.7183,1.3618,-.4983;3.3738,-1.0581,-.2356;5.4068,.1562,-.6284;4.7436,-1.0595,-.4949;1.5296,-2.389,.4875;.4574,-2.8898,-.242;1.389,-2.0525,1.8333;-.7762,-3.0545,.3856;.1495,-2.2123,2.4476;-.9356,-2.713,1.7269;-2.3247,.5241,1.4325;-.5625,2.1133,1.9029;-2.8443,4.1263,1.9932;-4.1451,2.9733,1.6542;-2.8096,2.5116,2.7189;-2.086,2.9527,-1.5366;-3.7218,3.1717,-.8934;-2.4648,4.3715,-.5582;-1.3624,.5999,-1.4965;2.3614,3.0424,-1.1603;3.1967,3.4133,.3661;1.6098,.1155,.0713;5.2506,2.3029,-.5879;6.4735,.163,-.8218;5.2633,-2.0055,-.581;.5982,-3.1357,-1.2872;2.2413,-1.6652,2.3783;-1.6167,-3.4352,-.1815;.0345,-1.9514,3.4938;-1.9009,-2.8314,2.2038; 0.2295522 0.1418360 0.1075983 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= 708 RedAO= T EigKep= 1.09D-06 NBF= 708 NBsUse= 706 1.00D-06 EigRej= 7.32D-07 NBFU= 706 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= 726 726 726 726 726 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.68989926435 -1958.68989926460 -0.000000000244 -1958.68989926 2 1.952116138646e+03 -9.939584619737e+03 3.361338707475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886345404 LenY= 1885805914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6854 264.62 0.0251 0.000 99 105 -0.11716 102 103 0.63309 102 104 -0.23127 -1958.51771490 2 Singlet-A 4.9858 248.67 0.0017 0.000 102 103 0.27424 102 104 0.61772 3 Singlet-A 5.0277 246.60 0.0923 0.000 99 103 0.12463 102 104 0.11641 102 105 0.61094 102 106 -0.15009 102 107 0.17395 102 109 -0.10897 4 Singlet-A 5.1031 242.96 0.0249 0.000 98 105 0.19095 99 109 -0.11835 100 103 0.10546 100 105 0.10152 100 109 0.12322 102 104 0.10397 102 105 -0.26263 102 106 -0.18281 102 107 0.48515 102 108 -0.19814 5 Singlet-A 5.2161 237.70 0.0298 0.000 101 103 -0.40143 101 104 -0.16937 101 105 0.15145 101 106 0.49905 101 110 -0.11337 6 Singlet-A 5.2976 234.04 0.0299 0.000 101 103 0.53459 101 104 -0.14684 101 105 0.10032 101 106 0.32399 101 107 0.11356 101 108 0.15679 102 106 0.11508 7 Singlet-A 5.3101 233.49 0.0093 0.000 101 103 -0.11194 102 106 0.61095 102 108 -0.23315 8 Singlet-A 5.3587 231.37 0.0112 0.000 98 105 0.13065 99 103 0.20766 99 105 0.10858 100 103 0.49946 100 104 -0.14941 101 105 0.12033 102 107 -0.22917 102 108 0.16228 102 109 -0.11335 9 Singlet-A 5.4014 229.54 0.0003 0.000 102 106 0.18486 102 107 0.34185 102 108 0.55132 10 Singlet-A 5.4556 227.26 0.0202 0.000 101 104 0.57009 101 106 0.13553 101 107 0.32739 101 108 0.13736 PT57849.800S 2023-05-13T04:55:37.000 -101.57267 -101.56939 -19.17974 -19.16749 -19.12374 -10.31760 -10.28883 -10.24540 -10.24298 -10.24127 -10.21724 -10.21161 -10.20797 -10.20045 -10.19768 -10.18597 -10.18564 -10.18350 -10.18256 -10.18062 -10.18009 -10.17927 -10.17927 -10.17911 -10.17817 -10.16953 -9.48731 -9.48392 -7.25205 -7.24884 -7.24202 -7.24171 -7.23853 -7.23827 -1.12085 -1.08732 -1.03639 -0.92464 -0.90087 -0.87514 -0.86207 -0.84284 -0.79659 -0.77764 -0.76891 -0.75988 -0.75315 -0.74063 -0.72100 -0.70695 -0.66343 -0.64393 -0.62475 -0.61386 -0.59649 -0.59106 -0.56896 -0.55622 -0.55329 -0.52637 -0.52034 -0.50631 -0.50172 -0.49408 -0.48403 -0.48136 -0.47952 -0.47049 -0.46303 -0.45492 -0.44997 -0.44269 -0.44061 -0.43617 -0.42849 -0.41914 -0.41388 -0.41079 -0.40568 -0.40420 -0.39637 -0.39162 -0.38339 -0.37796 -0.37551 -0.37099 -0.36407 -0.36132 -0.35224 -0.34770 -0.33676 -0.33324 -0.32927 -0.32230 -0.31962 -0.30546 -0.29422 -0.26894 -0.26204 -0.25751 -0.24919 -0.23214 -0.03545 -0.02627 -0.02320 -0.01973 -0.01662 -0.01130 -0.00874 -0.00354 0.00564 0.00826 0.01415 0.01706 0.01974 0.02549 0.03159 0.03416 0.03555 0.03663 0.04153 0.04717 0.05130 0.05435 0.05500 0.05801 0.05929 0.06095 0.06706 0.07303 0.07938 0.08139 0.08192 0.08390 0.08928 0.09144 0.09761 0.10010 0.10436 0.10707 0.10834 0.11078 0.11413 0.11535 0.11713 0.12078 0.12376 0.12403 0.12652 0.13054 0.13280 0.13392 0.13631 0.13977 0.14230 0.14569 0.14656 0.15194 0.15508 0.15655 0.16058 0.16250 0.16504 0.16638 0.16735 0.17137 0.17407 0.17555 0.17798 0.17861 0.18496 0.18683 0.18829 0.19119 0.19275 0.19490 0.19914 0.20133 0.20279 0.20654 0.20929 0.21271 0.21536 0.21552 0.21631 0.21936 0.22148 0.22504 0.22722 0.22942 0.23353 0.23417 0.23525 0.23802 0.24245 0.24321 0.24579 0.24830 0.24986 0.25312 0.25635 0.25682 0.25871 0.26152 0.26445 0.26650 0.26859 0.27113 0.27124 0.27726 0.28077 0.28421 0.28773 0.28781 0.28880 0.29214 0.29698 0.29931 0.30198 0.30370 0.31049 0.31299 0.31488 0.31595 0.31987 0.32256 0.32565 0.33019 0.33355 0.33418 0.34122 0.34521 0.35155 0.35381 0.35673 0.36055 0.36457 0.36769 0.37194 0.37843 0.38188 0.38716 0.39016 0.39363 0.40147 0.40598 0.40787 0.41295 0.42435 0.42943 0.43352 0.43770 0.44316 0.44572 0.44989 0.46055 0.46693 0.47281 0.47665 0.48902 0.49072 0.49763 0.50620 0.51281 0.51627 0.52264 0.52741 0.53061 0.53500 0.54439 0.54544 0.54886 0.55033 0.55762 0.56257 0.56697 0.56984 0.57403 0.57597 0.58437 0.58974 0.59436 0.59872 0.60252 0.61214 0.61791 0.62116 0.62493 0.62684 0.63004 0.63415 0.63740 0.63979 0.64596 0.65572 0.66674 0.66780 0.67209 0.67552 0.67950 0.68058 0.68420 0.68834 0.69186 0.69423 0.69599 0.70069 0.70530 0.70681 0.71087 0.71406 0.71915 0.72420 0.72778 0.73159 0.73789 0.74319 0.74508 0.75126 0.75320 0.75870 0.76159 0.76359 0.77005 0.77254 0.78030 0.78189 0.78330 0.79006 0.79761 0.80384 0.80948 0.81238 0.82033 0.82414 0.83002 0.83380 0.83879 0.84593 0.85821 0.86051 0.87141 0.87641 0.87942 0.88398 0.88876 0.89751 0.90632 0.90998 0.91411 0.92102 0.92283 0.92927 0.93730 0.94017 0.94665 0.95213 0.96851 0.97158 0.97493 0.98730 0.99293 0.99417 1.00771 1.01724 1.02515 1.03451 1.03855 1.04301 1.04912 1.05128 1.05614 1.06324 1.06957 1.07203 1.07637 1.08806 1.09283 1.09695 1.10198 1.11042 1.12324 1.13779 1.14449 1.14861 1.15385 1.16150 1.18156 1.18310 1.19285 1.19968 1.22848 1.23611 1.23951 1.24300 1.25637 1.27907 1.28370 1.29889 1.30718 1.31333 1.32196 1.32401 1.34117 1.34774 1.36346 1.37540 1.38581 1.39193 1.40211 1.41033 1.43195 1.44512 1.45147 1.45463 1.46122 1.47221 1.48124 1.48620 1.49452 1.50840 1.51526 1.51905 1.52388 1.52827 1.53365 1.54202 1.55404 1.56528 1.56776 1.57588 1.58353 1.58518 1.58727 1.59554 1.59886 1.60285 1.61635 1.62203 1.62853 1.63865 1.64280 1.65094 1.65784 1.66328 1.67094 1.67484 1.68298 1.68742 1.69297 1.69888 1.70691 1.70919 1.71381 1.72382 1.73566 1.73834 1.74604 1.75434 1.75888 1.77391 1.77522 1.78576 1.79738 1.79898 1.80899 1.81649 1.83468 1.83950 1.84477 1.85415 1.86497 1.87365 1.88529 1.89685 1.90383 1.91093 1.91557 1.92252 1.92769 1.92891 1.93509 1.94105 1.95128 1.95880 1.96237 1.97004 1.97411 1.97554 1.98433 1.99692 2.00073 2.00901 2.01422 2.02384 2.02940 2.03207 2.04241 2.04960 2.05275 2.06082 2.07975 2.09585 2.10329 2.11160 2.12294 2.13664 2.14970 2.15875 2.16863 2.18222 2.20276 2.21956 2.22557 2.23526 2.23894 2.27612 2.28008 2.28971 2.30186 2.31661 2.32297 2.33839 2.34192 2.34568 2.35775 2.36743 2.39666 2.40915 2.41140 2.42063 2.43313 2.44358 2.45161 2.47063 2.47532 2.48231 2.48949 2.50159 2.51343 2.51454 2.51816 2.53247 2.53813 2.54702 2.55246 2.56590 2.60957 2.61885 2.62805 2.62969 2.64333 2.64898 2.65253 2.65696 2.67028 2.67397 2.68852 2.70740 2.71127 2.71687 2.72585 2.73685 2.74584 2.75682 2.76318 2.76832 2.77710 2.78503 2.79329 2.79710 2.79751 2.80206 2.81038 2.81836 2.82533 2.83155 2.83622 2.84344 2.85049 2.85614 2.86696 2.88015 2.89006 2.89562 2.90125 2.91407 2.92359 2.92855 2.93655 2.94767 2.95123 2.95935 2.97108 2.97776 2.98496 3.00291 3.01814 3.02454 3.04509 3.08086 3.08717 3.09423 3.10739 3.11470 3.12592 3.14338 3.15006 3.16423 3.16750 3.17624 3.20000 3.20630 3.23554 3.24322 3.28261 3.31320 3.33710 3.34999 3.36915 3.37572 3.38098 3.39741 3.41158 3.45717 3.46283 3.52673 3.53569 3.56438 3.58256 3.61146 3.61627 3.62228 3.65775 3.66604 3.68788 3.71360 3.73157 3.78280 3.80501 3.82521 3.84314 3.84470 3.85710 3.98950 3.99683 4.00898 4.03184 4.04216 4.10145 4.11808 4.13433 4.14947 4.15893 4.17628 4.20271 4.26270 4.30434 4.31862 4.53663 4.55858 4.83965 4.85807 5.10900 5.14780 5.15954 5.28716 5.41616 5.44984 5.65908 5.89565 5.91512 9.79908 9.81214 23.54593 23.60640 23.63193 23.79808 23.83302 23.86215 23.88288 23.94692 23.95081 23.95741 23.96887 23.98315 23.98867 23.99787 24.07541 24.07727 24.09505 24.10329 24.18982 24.19489 24.20645 25.95305 25.97655 26.00085 26.14069 26.62541 26.76018 49.91760 49.99141 50.03769 215.79758 215.81078 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.081971 0.230884 0.138547 -0.159826 -0.000169 0.415678 0.550356 -0.270437 -0.292361 -0.593319 -1.063287 -1.009065 0.068971 -0.067084 0.280897 0.758097 -0.475680 -0.359064 -0.192538 -0.444308 -0.186774 -0.447895 -0.148730 0.608684 -0.002295 -0.447183 0.149857 0.181530 0.150826 0.148629 0.135472 0.167673 0.145873 0.145502 0.195708 0.209034 0.166519 0.192738 0.117042 0.129877 0.129347 0.133209 0.132058 0.132831 0.126321 0.135884 -0.00000 0.2436 2.5879 2.4448 3.5684 -160.0559 -165.2503 -167.3188 1.5210 -5.6553 2.9810 4.1524 -1.0420 -3.1104 1.5210 -5.6553 2.9810 55.8233 52.2114 10.2965 -10.2718 38.2650 -0.4702 -19.7538 -10.4887 -8.9609 -1.6849 -7606.2226 -4595.8434 -1516.9267 49.1563 -123.5312 114.7439 89.8787 32.8116 32.1462 -1992.4312 -1638.3546 -1038.7156 -20.8849 -24.5987 9.7889 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-05-13T00:00:00.000 0 Electronic spectrum Permethrin-cis/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.6898993 RMSD=4.490e-10 PG=C01 [X(C21H20Cl2O3)] 0 -4.0324302873 -1.2437003033 0.0582724674 0 -2.6816848078 -1.6286454961 -2.5123846708 0 1.3495407143 2.6041334169 0.6041710189 0 0.2444945256 2.2938627274 -1.3443339062 0 2.7001376057 -2.2725849306 0.0714377864 0 -2.3336661553 2.6637695282 0.3974589099 0 -2.0492488934 1.177628576 0.415127537 0 -0.9304110139 2.1807390863 0.7583723806 0 -3.149826171 3.2134639968 1.5540169911 0 -2.5990622395 3.3685255182 -0.9189521371 0 -2.0120829196 0.3653545893 -0.8155723107 0 0.2378980594 2.3629128513 -0.1351324701 0 -2.8008726634 -0.6800072229 -1.0498823044 0 2.6109530537 2.6842768823 -0.0928169023 0 3.3401650701 1.3585162933 -0.1025836184 0 2.644712022 0.1572351016 0.0200923063 0 4.7261620936 1.3408819333 -0.2745583986 0 3.3345568298 -1.0531982968 -0.0201540307 0 5.4033224525 0.1233018576 -0.3326849543 0 4.7163881175 -1.0794847248 -0.202638489 0 1.4343014577 -2.33919259 0.6359417786 0 0.3968784056 -2.8468079261 -0.1379890363 0 1.2243751439 -1.9627981551 1.9619398362 0 -0.8717436773 -2.9777353941 0.4244267742 0 -0.0493104914 -2.0891317205 2.5105107532 0 -1.0999921385 -2.5962563686 1.744729196 0 -2.4240640246 0.6487109235 1.2839925245 0 -0.6679148232 2.2279336305 1.8074716271 0 -2.9220886147 4.2717679337 1.7149595898 0 -4.218560153 3.1263608019 1.3361289928 0 -2.950735079 2.6780883899 2.4858534748 0 -1.9868902619 2.9885578961 -1.7333841153 0 -3.6523850624 3.2467076415 -1.1884227152 0 -2.398735483 4.4393498454 -0.8172578629 0 -1.3005239402 0.6287632979 -1.5879250208 0 2.4337342205 3.0319311494 -1.112936966 0 3.1887094092 3.435408968 0.4466822988 0 1.5733060373 0.1512075145 0.1555350157 0 5.2759988214 2.2721419127 -0.3604450613 0 6.4790517149 0.1109329954 -0.4665732071 0 5.2263617313 -2.0341860069 -0.2334605922 0 0.5917053063 -3.1241091976 -1.1665241625 0 2.0507774935 -1.5710443583 2.542544509 0 -1.6849917427 -3.3636582667 -0.1778241622 0 -0.2181859116 -1.7971820023 3.5410805228 0 -2.0917850065 -2.6886227622 2.1703452555 Gaussian 16 13-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C21H20Cl2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0324,-1.2437,.0583;-2.6817,-1.6286,-2.5124;1.3495,2.6041,.6042;.2445,2.2939,-1.3443;2.7001,-2.2726,.0714;-2.3337,2.6638,.3975;-2.0492,1.1776,.4151;-.9304,2.1807,.7584;-3.1498,3.2135,1.554;-2.5991,3.3685,-.919;-2.0121,.3654,-.8156;.2379,2.3629,-.1351;-2.8009,-.68,-1.0499;2.611,2.6843,-.0928;3.3402,1.3585,-.1026;2.6447,.1572,.0201;4.7262,1.3409,-.2746;3.3346,-1.0532,-.0202;5.4033,.1233,-.3327;4.7164,-1.0795,-.2026;1.4343,-2.3392,.6359;.3969,-2.8468,-.138;1.2244,-1.9628,1.9619;-.8717,-2.9777,.4244;-.0493,-2.0891,2.5105;-1.1,-2.5963,1.7447;-2.4241,.6487,1.284;-.6679,2.2279,1.8075;-2.9221,4.2718,1.715;-4.2186,3.1264,1.3361;-2.9507,2.6781,2.4859;-1.9869,2.9886,-1.7334;-3.6524,3.2467,-1.1884;-2.3987,4.4394,-.8173;-1.3005,.6288,-1.5879;2.4337,3.0319,-1.1129;3.1887,3.4354,.4467;1.5733,.1512,.1555;5.276,2.2721,-.3604;6.4791,.1109,-.4666;5.2264,-2.0342,-.2335;.5917,-3.1241,-1.1665;2.0508,-1.571,2.5425;-1.685,-3.3637,-.1778;-.2182,-1.7972,3.5411;-2.0918,-2.6886,2.1703; oldchk=/home/valentin/Almacen/Insecticides/G3/Permethrin-cis/gaussian/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Permethrin-cis/ CONF10 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1366 A 1210 A 1210 1762 1366 102 102 2667.4972072449 46 46 46 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 -0.0573328933 0.000000 2.929330 0.000000 6.638482 6.624207 0.000000 5.724836 5.031197 2.261430 0.000000 6.810745 6.004566 5.088251 5.374666 0.000000 4.274245 5.197416 3.689485 3.133303 7.057837 0.000000 3.150109 4.104324 3.690857 3.098861 5.880371 1.513215 0.000000 4.673270 5.317539 2.324053 2.411343 5.786610 1.527319 1.541378 0.000000 4.783571 6.340410 4.638728 4.557139 8.155786 1.518522 2.579334 2.573980 0.000000 4.927691 5.245719 4.300659 3.069473 7.802853 1.516593 2.623374 2.647386 2.538299 0.000000 2.726622 2.702513 4.281158 3.015108 5.472708 2.618697 1.475057 2.634945 3.875712 3.061743 0.000000 5.592921 5.487060 1.356653 1.211189 5.252917 2.643314 2.634146 1.482054 3.879863 3.110301 3.084745 0.000000 1.749997 1.747293 5.545034 4.266716 5.835647 3.673407 2.482338 3.866818 4.696933 4.055673 1.330365 4.396619 0.000000 7.719221 7.243454 1.443391 2.705336 4.960384 4.968908 4.923970 3.676865 6.014871 5.319300 5.222283 2.395090 6.443775 0.000000 7.820011 7.140935 2.452274 3.464101 3.691181 5.843466 5.417244 4.433409 6.950190 6.323054 5.490108 3.260971 6.539518 1.513105 0.000000 6.822632 6.162249 2.829475 3.491115 2.430994 5.586535 4.819805 4.173863 6.728308 6.220238 4.735756 3.268312 5.612505 2.529788 1.393478 0.000000 9.138040 8.288676 3.710733 4.705097 4.157118 7.214071 6.812379 5.811121 8.299484 7.627942 6.829956 4.605269 7.832073 2.512339 1.396737 2.412524 0.000000 7.369867 6.537394 4.207867 4.743918 1.377600 6.791097 5.843922 5.408734 7.920205 7.454349 5.588519 4.612194 6.232424 3.807572 2.413129 1.393791 2.780810 0.000000 9.542273 8.554984 4.844107 5.687554 3.634666 8.176067 7.563838 6.748306 9.287901 8.655250 7.435053 5.633515 8.274569 3.796506 2.415641 2.781283 1.394427 2.400337 0.000000 8.754248 7.769684 5.055259 5.716710 2.358786 8.004707 7.158913 6.590823 9.131953 8.591491 6.909093 5.649029 7.575395 4.314026 2.801401 2.423000 2.421455 1.394076 1.391218 0.000000 5.605262 5.230505 4.944155 5.177097 1.387603 6.267702 4.954989 5.102611 7.258725 7.159872 4.615088 4.912813 4.850938 5.210647 4.225019 2.841921 5.020787 2.386465 4.770246 3.614163 0.000000 4.714578 4.074215 5.583111 5.282517 2.382980 6.173252 4.741895 5.276494 7.222804 6.943769 4.071879 5.212147 3.968902 5.957941 5.133122 3.755266 6.024790 3.443962 5.824426 4.667523 1.390284 0.000000 5.636937 5.948827 4.766137 5.478209 2.418231 6.042548 4.792862 4.822922 6.789236 7.165279 4.858964 4.907405 5.188376 5.266871 4.446342 3.206660 5.308365 3.034623 5.203914 4.202356 1.394279 2.424031 0.000000 3.623657 3.704159 6.010297 5.671353 3.657892 5.827909 4.318988 5.169605 6.693025 6.712922 3.743557 5.483332 3.342855 6.667466 6.068030 4.728318 7.104617 4.646984 7.040320 5.934963 2.402149 1.393864 2.790656 0.000000 4.753259 5.689545 5.255250 5.844381 3.679972 5.680963 4.366017 4.698736 6.216558 6.931701 4.576003 5.186773 4.715201 6.053077 5.495733 4.301872 6.505901 4.350630 6.535276 5.576060 2.403673 2.790647 1.392539 2.412003 0.000000 3.643177 4.643387 5.860473 5.938284 4.164811 5.568210 4.112315 4.880711 6.163687 6.702315 4.019725 5.469661 3.791419 6.710568 6.226378 4.957711 7.315918 5.016081 7.348792 6.318474 2.778153 2.418269 2.418912 1.393134 1.395539 0.000000 2.769558 4.434546 4.304176 4.090945 6.021769 2.203310 1.084051 2.203267 2.679105 3.504423 2.158284 3.469646 2.711909 5.602725 5.970993 5.247045 7.350777 6.144836 8.009849 7.495518 4.922857 4.711518 4.537698 4.037284 3.826171 3.534863 0.000000 5.141197 6.131038 2.378988 3.281877 5.883218 2.225492 2.224825 1.082470 2.682423 3.530392 3.486595 2.147656 4.601098 3.817109 4.524257 4.296046 5.849596 5.488699 6.772715 6.631009 5.162406 5.538195 4.600745 5.390116 4.417464 4.843907 2.419098 0.000000 5.864969 7.262445 4.718228 4.826866 8.782889 2.160488 3.467724 3.042078 1.094429 2.803156 4.742549 4.129417 5.672664 6.033468 7.141871 7.126796 8.428761 8.397112 9.524447 9.521524 7.990445 8.069887 7.491594 7.643604 7.024728 7.105679 3.682432 3.044194 0.000000 4.556862 6.307387 5.640233 5.272266 8.866591 2.155903 3.058057 3.469860 1.094191 2.786899 4.137815 4.754733 4.710767 6.991393 7.894903 7.592902 9.262306 8.738295 10.216845 9.994511 7.894136 7.691166 7.477749 7.020853 6.779615 6.529990 3.059687 3.692752 1.770963 0.000000 4.737472 6.603236 4.694526 5.002745 7.891193 2.177699 2.711450 2.704303 1.092970 3.491859 4.138746 4.139600 4.878595 6.130412 6.929408 6.613903 8.266967 7.727061 9.179399 8.951655 6.915477 6.972485 6.264492 6.368676 5.580794 5.638548 2.416656 2.423656 1.770568 1.769236 0.000000 5.030534 4.733725 4.091909 2.369185 7.273599 2.183170 2.810597 2.824459 3.494282 1.087396 2.779246 2.809897 3.819439 4.891238 5.804659 5.704630 7.064565 6.898460 8.049031 7.989123 6.760413 6.502241 6.963015 6.441766 6.895491 6.638826 3.843249 3.854336 3.796353 3.797532 4.339050 0.000000 4.675730 5.144337 5.352154 4.014709 8.509077 2.143328 3.069610 3.512185 2.788305 1.094049 3.336436 4.126114 4.020368 6.383266 7.323938 7.117498 8.641028 8.286821 9.617369 9.472279 7.772063 7.391270 7.800418 7.005494 7.425324 7.018427 3.790936 4.349752 3.164445 2.590058 3.783642 1.771298 0.000000 5.977673 6.306670 4.408861 3.444937 8.475751 2.152314 3.504246 3.120883 2.773063 1.094138 4.092303 3.424722 5.140393 5.357432 6.552654 6.668885 7.788401 7.979605 8.929456 9.025535 7.921654 7.833579 7.863738 7.673763 7.695123 7.599360 4.334148 3.843866 2.591159 3.110109 3.783819 1.764568 1.769688 0.000000 3.698567 2.803235 3.966133 2.284508 5.213118 3.024960 2.207728 2.837380 4.469049 3.104839 1.082695 2.735804 2.062381 4.664776 4.926944 4.286367 6.209105 5.174058 6.839055 6.406275 4.607995 4.130749 5.068811 4.152137 5.074413 4.641934 3.083934 3.806082 5.177838 4.827320 4.849598 2.461887 3.541820 4.039872 0.000000 7.839900 7.060237 2.075318 2.321866 5.441655 5.014474 5.086311 3.942563 6.190456 5.047768 5.192721 2.495072 6.417443 1.092206 2.154704 3.097119 2.969470 4.323649 4.229347 4.789874 5.736411 6.297530 5.988718 7.028923 6.746864 7.233946 5.918041 4.335369 6.182154 7.089419 6.486063 4.464164 6.090376 5.041926 4.466040 0.000000 8.613349 8.298328 2.024441 3.630326 5.741141 5.576243 5.703926 4.317233 6.438360 5.947078 6.169827 3.193124 7.419666 1.090441 2.153628 3.350274 2.696478 4.515175 4.059800 4.810373 6.038194 6.899450 5.940981 7.590533 6.727905 7.513912 6.322183 4.264187 6.296815 7.466878 6.513412 5.633755 7.036317 5.815925 5.671869 1.779099 0.000000 5.777500 5.328285 2.503635 2.933653 2.674246 4.651444 3.774100 3.278873 5.800099 5.377203 3.720742 2.599893 4.612742 2.748605 2.155461 1.079950 3.397176 2.140903 3.861109 3.394386 2.540119 3.233919 2.802476 3.980057 3.632893 4.149773 4.183287 3.473436 6.294394 6.617481 5.681765 4.928851 6.220626 5.925505 3.395086 3.263116 3.671549 0.000000 9.959082 9.119853 4.056818 5.126845 5.241767 7.657336 7.447062 6.307109 8.691707 7.970607 7.547126 5.043953 8.627071 2.709972 2.156074 3.397250 1.084870 3.865602 2.152788 3.401686 6.084064 7.075235 6.304272 8.122313 7.458017 8.293752 8.039320 6.327079 8.689905 9.682701 8.714663 7.426155 9.019499 7.987929 6.888980 3.036773 2.522186 4.298201 0.000000 10.611397 9.546233 5.802967 6.663734 4.500089 9.215613 8.639858 7.790040 10.316190 9.655501 8.502111 6.643287 9.331818 4.660899 3.397287 3.865378 2.149946 3.382653 1.084100 2.143301 5.715607 6.771191 6.148956 8.022964 7.504854 8.346295 9.089508 7.793080 10.509666 11.259726 10.209211 9.030931 10.630153 9.882979 7.877016 5.031363 4.765766 4.945198 2.475767 0.000000 9.297054 8.239852 6.102899 6.692163 2.555701 8.923165 7.979407 7.526963 10.044572 9.533963 7.647989 6.650482 8.181494 5.396669 3.883979 3.395811 3.412180 2.141673 2.167006 1.082810 3.902385 4.898304 4.565170 6.205642 5.946858 6.652211 8.248007 7.554705 10.486117 10.876645 9.821665 8.916767 10.374581 10.019461 7.178169 5.851307 5.876316 4.274585 4.308486 2.495017 0.000000 5.139912 3.842243 6.043380 5.431997 2.589040 6.671085 5.289727 5.844953 7.846352 7.238549 4.367979 5.594315 4.182921 6.242400 5.364693 4.048471 6.150242 3.622992 5.864523 4.703464 2.138912 1.082930 3.396498 2.166618 3.873327 3.408206 5.416093 6.251052 8.680363 8.274678 7.717140 6.658467 7.655070 8.140678 4.223998 6.425945 7.236998 3.665935 7.191098 6.753982 4.851657 0.000000 6.579071 6.924726 4.656300 5.771307 2.649565 6.462073 5.375065 5.113378 7.135474 7.615925 5.615463 5.092397 6.102294 5.036535 4.152294 3.114879 4.855210 2.912675 4.730466 3.857867 2.145980 3.398266 1.083288 3.873801 2.163287 3.408067 5.151259 4.729044 7.717043 7.926263 6.563038 7.441525 8.346072 8.198248 5.755967 5.890381 5.545458 2.981936 5.796506 5.611903 4.243235 4.277627 0.000000 3.171818 3.074710 6.740507 6.090255 4.525697 6.089468 4.594297 5.673288 6.957266 6.834259 3.797269 6.040939 3.034412 7.418887 6.896143 5.584102 7.952669 5.528015 7.901080 6.796744 3.382563 2.145438 3.873682 1.083058 3.395146 2.151126 4.333848 6.020112 7.963214 7.129612 6.723094 6.546874 6.970573 7.861631 4.251544 7.664327 8.388700 4.804364 8.958291 8.877374 7.038281 2.493644 4.956798 0.000000 5.194685 6.537712 5.518585 6.388896 4.558623 5.853008 4.687630 4.906586 6.135920 7.228070 5.184116 5.570363 5.384727 6.425941 5.991376 4.940981 6.989501 5.085065 7.091944 6.235426 3.385900 3.874993 2.145250 3.396229 1.084356 2.154758 3.992836 4.405589 6.890425 6.716106 5.348680 7.338365 7.720282 7.914811 5.776103 7.211996 6.968662 4.297393 7.871935 8.034624 6.629210 4.957641 2.489258 4.293672 0.000000 3.211659 4.837302 6.504529 6.529650 5.247954 5.643557 4.246233 5.201263 6.027764 6.818367 4.271865 6.021683 3.860985 7.490374 7.145042 5.929325 8.288478 6.076026 8.387414 7.387259 3.861319 3.398069 3.401055 2.149493 2.155645 1.083205 3.468981 5.131434 7.024516 6.247649 5.444165 6.890609 6.996066 7.734855 5.075011 7.999063 8.267914 5.055392 9.235709 9.394152 7.730578 4.304122 4.306778 2.476904 2.486756 0.000000 C21H20Cl2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 371.1288999999997 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nCl0Cl0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9743,-1.3566,.2441;-2.7638,-1.6507,-2.4071;1.3799,2.5516,.6012;.1723,2.2796,-1.2913;2.7612,-2.2886,-.1439;-2.3096,2.564,.6;-2.0056,1.0822,.5597;-.8823,2.0914,.869;-3.0671,3.0697,1.8151;-2.6568,3.3011,-.6791;-2.0265,.3049,-.6938;.2321,2.315,-.0821;-2.8137,-.7447,-.9139;2.5995,2.6692,-.1618;3.3439,1.3548,-.2496;2.6718,.1407,-.1229;4.7183,1.3618,-.4983;3.3738,-1.0581,-.2356;5.4068,.1562,-.6284;4.7436,-1.0595,-.4949;1.5296,-2.389,.4875;.4574,-2.8898,-.242;1.389,-2.0525,1.8333;-.7762,-3.0545,.3856;.1495,-2.2123,2.4476;-.9356,-2.713,1.7269;-2.3247,.5241,1.4325;-.5625,2.1133,1.9029;-2.8443,4.1263,1.9932;-4.1451,2.9733,1.6542;-2.8096,2.5116,2.7189;-2.086,2.9527,-1.5366;-3.7218,3.1717,-.8934;-2.4648,4.3715,-.5582;-1.3624,.5999,-1.4965;2.3614,3.0424,-1.1603;3.1967,3.4133,.3661;1.6098,.1155,.0713;5.2506,2.3029,-.5879;6.4735,.163,-.8218;5.2633,-2.0055,-.581;.5982,-3.1357,-1.2872;2.2413,-1.6652,2.3783;-1.6167,-3.4352,-.1815;.0345,-1.9514,3.4938;-1.9009,-2.8314,2.2038; 0.2295522 0.1418360 0.1075983 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= 1210 RedAO= T EigKep= 1.36D-06 NBF= 1210 NBsUse= 1203 1.00D-06 EigRej= 9.89D-07 NBFU= 1203 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= 1349 1349 1349 1349 1349 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1958.69538341689 -1958.77341896931 -0.078035552415 -1958.77294623858 0.000472730723 -1958.77396856165 -0.001022323065 -1958.77399545309 -0.000026891445 -1958.77400220587 -0.000006752778 -1958.77400340051 -0.000001194641 -1958.77400345734 -0.000000056829 -1958.77400346391 -0.000000006567 -1958.77400346489 -0.000000000976 -1958.77400346529 -0.000000000400 -1958.77400346495 0.000000000333 -1958.77400346 12 1.951769395139e+03 -9.939743183263e+03 3.361759910308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1883681556 LenY= 1881814234 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. PT53950.900S 2023-05-13T06:48:03.000 -101.57036 -101.56728 -19.17900 -19.16747 -19.12149 -10.31405 -10.28620 -10.24348 -10.24047 -10.23940 -10.21584 -10.20974 -10.20607 -10.19830 -10.19611 -10.18442 -10.18400 -10.18180 -10.18107 -10.17901 -10.17831 -10.17774 -10.17767 -10.17731 -10.17644 -10.16796 -9.48499 -9.48178 -7.24897 -7.24593 -7.24012 -7.23980 -7.23681 -7.23656 -1.11655 -1.08444 -1.03222 -0.92064 -0.89846 -0.87298 -0.86009 -0.83972 -0.79432 -0.77549 -0.76684 -0.75825 -0.75136 -0.73886 -0.71887 -0.70592 -0.66153 -0.64190 -0.62321 -0.61192 -0.59468 -0.58939 -0.56699 -0.55441 -0.55176 -0.52449 -0.51886 -0.50470 -0.49994 -0.49236 -0.48242 -0.47989 -0.47788 -0.46897 -0.46142 -0.45358 -0.44856 -0.44143 -0.43877 -0.43478 -0.42718 -0.41767 -0.41306 -0.40974 -0.40471 -0.40339 -0.39559 -0.39038 -0.38241 -0.37688 -0.37412 -0.36994 -0.36298 -0.36024 -0.35139 -0.34631 -0.33612 -0.33271 -0.32849 -0.32128 -0.31866 -0.30472 -0.29281 -0.26869 -0.26171 -0.25711 -0.24832 -0.23180 -0.03625 -0.02663 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0.71922 0.72019 0.72735 0.72814 0.72971 0.73806 0.74272 0.74595 0.74881 0.75399 0.75558 0.76106 0.76504 0.76775 0.77517 0.77701 0.77836 0.78565 0.79311 0.79769 0.79916 0.80149 0.80444 0.81152 0.81356 0.81778 0.82231 0.82739 0.82759 0.83185 0.83657 0.84253 0.84913 0.84968 0.86429 0.87196 0.87467 0.87661 0.88245 0.88601 0.88802 0.89187 0.89556 0.90066 0.90983 0.91737 0.92014 0.92870 0.93253 0.93517 0.95085 0.95363 0.96015 0.96824 0.97221 0.97458 0.97786 0.98109 0.98403 0.99626 1.00153 1.00355 1.00652 1.01828 1.02502 1.02512 1.02950 1.03240 1.03608 1.04500 1.04927 1.05308 1.05909 1.06790 1.07050 1.07770 1.08296 1.08561 1.09392 1.09709 1.10271 1.10632 1.11015 1.11533 1.11905 1.12266 1.12415 1.12834 1.13624 1.14065 1.14314 1.14845 1.15065 1.15633 1.15769 1.15927 1.16056 1.16756 1.17107 1.17715 1.17935 1.18109 1.18381 1.18814 1.19331 1.19886 1.19992 1.20646 1.20687 1.20740 1.21675 1.21833 1.22319 1.22831 1.23135 1.23331 1.23661 1.23815 1.24160 1.24829 1.25049 1.25052 1.25431 1.26440 1.26746 1.27025 1.27451 1.27713 1.28037 1.28963 1.29418 1.29737 1.30049 1.30277 1.30869 1.31103 1.31292 1.31611 1.31829 1.32349 1.32858 1.33182 1.33276 1.34252 1.34449 1.35177 1.35453 1.35793 1.35910 1.36373 1.36536 1.36773 1.37174 1.37781 1.37866 1.38435 1.38963 1.39229 1.39463 1.39985 1.40190 1.40599 1.40857 1.41388 1.41480 1.41742 1.42527 1.42872 1.43055 1.43689 1.44004 1.44367 1.44713 1.45779 1.45997 1.46310 1.46455 1.46925 1.47355 1.47559 1.47802 1.48512 1.48791 1.49168 1.49864 1.50010 1.51103 1.51409 1.51609 1.51983 1.52308 1.52861 1.53217 1.53806 1.54201 1.54554 1.55432 1.55717 1.56574 1.57644 1.58171 1.58556 1.58875 1.59172 1.60325 1.60634 1.61282 1.61726 1.62249 1.62983 1.63573 1.63898 1.64654 1.65897 1.66726 1.66978 1.67679 1.68349 1.68658 1.69238 1.69904 1.70141 1.71866 1.72884 1.73647 1.74482 1.74741 1.75065 1.75741 1.76699 1.76921 1.77332 1.78034 1.78719 1.79227 1.80168 1.80757 1.81802 1.82286 1.83714 1.84543 1.85185 1.85872 1.86963 1.87424 1.89322 1.90115 1.90506 1.90895 1.91958 1.92677 1.92917 1.93481 1.94268 1.95617 1.96729 1.97813 1.98364 1.98892 1.99333 2.00442 2.01268 2.02307 2.02689 2.02923 2.03772 2.04066 2.05066 2.05477 2.06316 2.06733 2.07032 2.07775 2.08102 2.08639 2.08919 2.09817 2.10202 2.11359 2.11623 2.12655 2.13153 2.13454 2.14283 2.14828 2.15571 2.16233 2.16563 2.16994 2.17352 2.18032 2.18717 2.19872 2.20896 2.21045 2.22405 2.23134 2.24139 2.25333 2.26934 2.28045 2.28407 2.29509 2.30421 2.31541 2.32321 2.33044 2.33495 2.34363 2.35741 2.36724 2.37812 2.38656 2.38858 2.40558 2.41076 2.41581 2.42139 2.42696 2.43365 2.44263 2.44473 2.45273 2.46131 2.46836 2.47695 2.48119 2.48653 2.49544 2.50008 2.51061 2.52957 2.54096 2.54559 2.55185 2.57503 2.59605 2.61141 2.61965 2.62956 2.64067 2.65361 2.66249 2.67788 2.69413 2.69534 2.70299 2.72482 2.73497 2.75808 2.76458 2.78076 2.78433 2.79615 2.80014 2.80041 2.80636 2.81449 2.81894 2.83159 2.83707 2.84134 2.84877 2.85555 2.86007 2.86153 2.86627 2.87478 2.88327 2.89007 2.89731 2.89783 2.90175 2.90540 2.91133 2.91739 2.92072 2.92575 2.92920 2.93729 2.94393 2.94481 2.95058 2.95395 2.96440 2.97167 2.97783 2.98787 2.99996 3.00468 3.00819 3.01133 3.01408 3.02133 3.03491 3.04393 3.04784 3.05496 3.05788 3.06607 3.07637 3.07667 3.08381 3.08813 3.08998 3.10045 3.10378 3.10890 3.11546 3.12375 3.12774 3.13966 3.15384 3.16059 3.16335 3.17058 3.17895 3.18252 3.18904 3.20015 3.20647 3.21504 3.21875 3.22834 3.23560 3.24314 3.24831 3.25056 3.26066 3.26671 3.27040 3.27664 3.27773 3.28656 3.28729 3.29302 3.29405 3.30543 3.30900 3.31805 3.32619 3.33003 3.33980 3.34322 3.34908 3.36305 3.37386 3.37987 3.38645 3.39459 3.40535 3.41073 3.41513 3.41760 3.42652 3.43350 3.43971 3.44202 3.45277 3.45548 3.46296 3.47151 3.48250 3.49137 3.50406 3.50665 3.51684 3.52497 3.52685 3.53666 3.54622 3.55447 3.55792 3.56745 3.57281 3.57756 3.58157 3.58722 3.59749 3.60621 3.61089 3.62015 3.63032 3.63718 3.64049 3.65514 3.66056 3.66479 3.67607 3.68164 3.68522 3.69138 3.69598 3.70530 3.71013 3.71907 3.72115 3.73373 3.75884 3.76133 3.77189 3.78232 3.78649 3.78958 3.79695 3.80468 3.80915 3.81828 3.82476 3.83627 3.84188 3.85944 3.86406 3.87048 3.87167 3.88247 3.89091 3.90731 3.92310 3.93457 3.94724 3.96031 3.96583 3.98384 3.99084 3.99701 4.01140 4.01910 4.03836 4.04643 4.06980 4.10916 4.12075 4.13689 4.15664 4.16995 4.18325 4.19629 4.19743 4.20904 4.21775 4.22633 4.23282 4.24392 4.25150 4.25486 4.27114 4.27637 4.29403 4.30248 4.31613 4.32271 4.32588 4.33053 4.33456 4.34093 4.34723 4.35087 4.35320 4.36239 4.37493 4.37565 4.38180 4.38576 4.39214 4.40077 4.40213 4.40821 4.41999 4.43724 4.44999 4.45493 4.46040 4.46987 4.47866 4.48237 4.48781 4.49456 4.49887 4.51515 4.52722 4.53561 4.53891 4.54508 4.55336 4.55736 4.56865 4.57065 4.57639 4.58074 4.58916 4.60582 4.61461 4.62174 4.62780 4.63180 4.63516 4.65512 4.66801 4.69929 4.70609 4.71070 4.72101 4.73899 4.74525 4.75622 4.76906 4.77395 4.78806 4.80843 4.82160 4.84715 4.86255 4.87401 4.87622 4.89641 4.92776 4.96689 4.98742 4.99614 5.00195 5.02389 5.06683 5.10969 5.14077 5.16490 5.17986 5.19145 5.19997 5.20515 5.21412 5.23191 5.23976 5.25468 5.28858 5.30808 5.31443 5.32429 5.33025 5.34442 5.35495 5.37674 5.39524 5.42089 5.45943 5.47059 5.48493 5.50831 5.51781 5.52831 5.53882 5.56416 5.56802 5.60192 5.60924 5.62476 5.63981 5.66112 5.69381 5.75789 5.76479 5.76894 5.79045 5.79720 5.81277 5.81489 5.83083 5.85875 5.86825 5.89051 5.89677 5.92403 5.93117 5.94122 5.94417 5.95950 5.98477 5.99567 6.00210 6.00890 6.02554 6.04932 6.12928 6.16472 6.21720 6.26192 6.37353 6.43398 6.47871 6.56575 6.66130 6.68742 6.78844 6.84707 6.96678 7.05744 7.09113 7.10425 7.11443 7.13747 7.14435 7.16807 7.17201 7.18091 7.18577 7.19152 7.20486 7.21523 7.22820 7.24269 7.25306 7.26931 7.28047 7.28798 7.30610 7.31403 7.31944 7.32584 7.34037 7.34898 7.35120 7.35832 7.36489 7.38083 7.39416 7.40335 7.42218 7.44223 7.44624 7.44972 7.46339 7.46832 7.47365 7.48172 7.49442 7.51009 7.51295 7.53721 7.54705 7.57133 7.57797 7.60967 7.61209 7.63262 7.63938 7.64455 7.65898 7.66545 7.68385 7.69507 7.70691 7.71152 7.75574 7.79707 7.83095 7.83386 7.86558 7.87247 7.91020 7.91476 7.93730 7.94511 7.95598 7.95979 7.96789 7.97612 7.97931 7.99966 8.01407 8.02143 8.02932 8.05518 8.09999 8.11156 8.11441 8.13493 8.14277 8.18081 8.19799 8.21205 8.22843 8.26974 8.28469 8.29919 8.31351 8.36565 8.38600 8.42454 8.46508 8.47988 8.51581 8.55154 8.59226 8.61800 8.66212 8.70098 8.72614 8.76714 9.03179 9.38541 9.39874 10.07420 10.09718 14.42803 14.46125 14.47245 14.47593 14.49196 14.51110 14.59852 14.63699 14.70249 14.80703 14.95022 15.06476 15.10741 15.13132 15.21500 23.97510 24.05736 24.06902 24.31836 24.41174 24.43656 24.55970 24.65868 24.73288 24.96992 24.97822 24.98154 24.99770 25.16862 25.38244 25.39510 25.40982 25.41781 25.72548 25.80322 25.81374 26.21547 26.24040 26.64891 26.75526 27.96417 28.45704 50.24150 50.30850 50.52361 216.09408 216.13382 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.965158 -0.867718 -0.489718 -0.657380 -0.811214 0.401867 0.465349 -0.185006 -0.323909 -0.543483 0.662749 0.100336 0.536452 0.250442 0.544593 -0.513011 -0.348041 0.261337 -0.233165 -0.105374 0.390357 -0.510252 0.001705 0.240690 -0.149400 -0.242154 0.140438 0.137696 0.144951 0.148177 0.146828 0.183029 0.139155 0.140546 0.187147 0.197021 0.147717 0.314756 0.128688 0.131681 0.139223 0.147647 0.143511 0.102257 0.133049 0.135589 -0.00000 0.2234 2.4750 2.4082 3.4605 -160.0274 -164.6552 -166.9164 1.1812 -5.3221 3.1060 3.8389 -0.7888 -3.0501 1.1812 -5.3221 3.1060 50.0617 49.5934 8.8297 -9.7161 36.1219 -0.8676 -19.3324 -10.0494 -8.3973 -1.3567 -7615.6331 -4583.0804 -1516.5773 46.4892 -113.7540 110.6499 89.2222 34.6353 31.9990 -1991.0759 -1633.4879 -1036.8036 -18.9248 -22.4393 10.3327 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 VALENTIN 2023-05-13T00:00:00.000 0 Single Point Permethrin-cis/ CONF10 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1958.7740035 RMSD=4.482e-09 Dipole=0.0493921,0.9991119,0.9235399 Quadrupole=3.2957427,-0.4755251,-2.8202176,0.5930142,-3.6338309,2.3451127 PG=C01 [X(C21H20Cl2O3)] 0 -4.0324302873 -1.2437003033 0.0582724674 0 -2.6816848078 -1.6286454961 -2.5123846708 0 1.3495407143 2.6041334169 0.6041710189 0 0.2444945256 2.2938627274 -1.3443339062 0 2.7001376057 -2.2725849306 0.0714377864 0 -2.3336661553 2.6637695282 0.3974589099 0 -2.0492488934 1.177628576 0.415127537 0 -0.9304110139 2.1807390863 0.7583723806 0 -3.149826171 3.2134639968 1.5540169911 0 -2.5990622395 3.3685255182 -0.9189521371 0 -2.0120829196 0.3653545893 -0.8155723107 0 0.2378980594 2.3629128513 -0.1351324701 0 -2.8008726634 -0.6800072229 -1.0498823044 0 2.6109530537 2.6842768823 -0.0928169023 0 3.3401650701 1.3585162933 -0.1025836184 0 2.644712022 0.1572351016 0.0200923063 0 4.7261620936 1.3408819333 -0.2745583986 0 3.3345568298 -1.0531982968 -0.0201540307 0 5.4033224525 0.1233018576 -0.3326849543 0 4.7163881175 -1.0794847248 -0.202638489 0 1.4343014577 -2.33919259 0.6359417786 0 0.3968784056 -2.8468079261 -0.1379890363 0 1.2243751439 -1.9627981551 1.9619398362 0 -0.8717436773 -2.9777353941 0.4244267742 0 -0.0493104914 -2.0891317205 2.5105107532 0 -1.0999921385 -2.5962563686 1.744729196 0 -2.4240640246 0.6487109235 1.2839925245 0 -0.6679148232 2.2279336305 1.8074716271 0 -2.9220886147 4.2717679337 1.7149595898 0 -4.218560153 3.1263608019 1.3361289928 0 -2.950735079 2.6780883899 2.4858534748 0 -1.9868902619 2.9885578961 -1.7333841153 0 -3.6523850624 3.2467076415 -1.1884227152 0 -2.398735483 4.4393498454 -0.8172578629 0 -1.3005239402 0.6287632979 -1.5879250208 0 2.4337342205 3.0319311494 -1.112936966 0 3.1887094092 3.435408968 0.4466822988 0 1.5733060373 0.1512075145 0.1555350157 0 5.2759988214 2.2721419127 -0.3604450613 0 6.4790517149 0.1109329954 -0.4665732071 0 5.2263617313 -2.0341860069 -0.2334605922 0 0.5917053063 -3.1241091976 -1.1665241625 0 2.0507774935 -1.5710443583 2.542544509 0 -1.6849917427 -3.3636582667 -0.1778241622 0 -0.2181859116 -1.7971820023 3.5410805228 0 -2.0917850065 -2.6886227622 2.1703452555