Gaussian 16 GINC-HAMILTON38 APULGAR Optimization Cypermethrin-beta CONF5 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9259,-.2368,1.7523;-4.8447,.4961,-.8839;1.9278,-1.8151,-.8735;1.2543,-1.6998,1.2556;1.8894,3.2006,-.5048;4.7954,-2.2896,-2.4431;-1.3092,-3.116,.0748;-1.5704,-1.6497,.2563;-.3365,-2.101,-.4974;-.9523,-3.9285,1.2935;-2.1193,-3.8865,-.939;-2.6274,-.9529,-.4938;.9896,-1.8558,.0929;-3.6574,-.3236,.0551;3.2536,-1.53,-.4753;3.4924,-.0611,-.1814;4.0971,-1.9604,-1.5931;2.5552,.8987,-.524;4.6838,.3057,.435;2.799,2.2284,-.2001;4.9317,1.641,.7054;3.9857,2.6106,.4027;.5752,3.0106,-.1674;.1966,2.3642,1.004;-.3799,3.5388,-1.0246;-1.1523,2.2502,1.3078;-1.7249,3.423,-.7027;-2.1181,2.7755,.4602;-1.3833,-1.2794,1.2587;-.3698,-1.999,-1.5764;-.2792,-4.7472,1.0319;-1.8583,-4.3702,1.7123;-.4832,-3.3428,2.0806;-2.3056,-3.3229,-1.8526;-3.0864,-4.1676,-.5179;-1.6001,-4.8044,-1.2199;-2.569,-.9495,-1.5759;3.5433,-2.1279,.3965;1.6351,.6371,-1.0314;5.4151,-.4474,.7026;5.8602,1.9305,1.1793;4.1642,3.652,.6385;.9364,1.9572,1.682;-.0707,4.0414,-1.9326;-1.4448,1.7483,2.221;-2.4682,3.8375,-1.3715;-3.1674,2.6888,.7078; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499853/Gau-2980562.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499853/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Cypermethrin-beta CONF5 octanol 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 35 35 16 16 16 14 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 0 2 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 -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 -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 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7205 1.7214 1.3475 1.4134 1.2026 1.3658 1.3701 1.1483 1.5005 1.5178 1.5076 1.5091 1.5147 1.4714 1.0849 1.4721 1.0843 1.0917 1.0914 1.0876 1.0896 1.0916 1.0913 1.326 1.0837 1.517 1.4649 1.0961 1.3846 1.3906 1.3901 1.0829 1.3848 1.0833 1.3848 1.388 1.0819 1.0826 1.3906 1.3878 1.3873 1.0829 1.3878 1.0829 1.3883 1.0823 1.3878 1.0824 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 117.207 119.0247 118.0428 119.1264 120.8947 115.605 113.2622 121.7456 114.5364 118.2046 114.8914 115.6772 122.5149 114.7303 118.9907 116.2406 114.2667 110.8803 109.3774 113.385 107.4803 108.1381 107.3551 113.0171 110.3576 110.3057 107.7685 107.4901 107.7061 124.869 118.1529 116.978 122.424 110.1605 127.4143 113.9826 123.607 122.4085 113.4255 105.4265 111.2235 109.9741 109.418 107.1238 121.1164 118.4395 120.4427 119.125 121.5765 119.297 119.6234 120.2928 120.0837 120.8001 118.1242 121.047 120.5984 119.8116 119.5725 119.0878 120.1063 120.8045 122.2182 117.0853 120.6523 119.1738 121.0689 119.7559 119.4707 119.8672 120.661 120.7683 119.0564 120.1745 120.5212 119.3578 120.1198 119.4117 120.314 120.2722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 41 41 -1 -2 178.172 estimate D2E/DX2|estimate D2E/DX2 181.532 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -2.2445 177.3814 -77.1236 162.4953 46.721 49.0836 -132.8427 36.3028 -146.1008 -141.8132 5.5968 2.19 149.6 0.0653 146.1836 -142.7901 3.3283 -148.3009 93.3421 -26.4328 -77.9749 163.6681 43.8933 65.6753 -52.6817 -172.4565 39.0734 -81.6765 159.4294 -29.6369 -150.3868 90.7192 -175.3038 63.9463 -54.9477 134.836 -8.0068 -7.4313 -150.2741 119.9495 -59.9643 -169.0951 10.9912 -27.1165 152.9697 134.1608 -46.2369 -155.6387 23.9637 -12.0991 167.5033 -0.5752 178.8912 179.3394 -1.1941 -11.3056 169.1349 106.4644 -73.0951 -136.1291 44.3114 178.1281 -1.4322 -2.3212 178.1185 179.5067 -0.4789 -0.0558 179.9586 -179.064 2.9188 0.5064 -177.5107 1.9087 -179.6224 -178.1056 0.3632 -179.1739 1.2558 -1.1051 179.3246 -1.3309 178.2363 -179.8033 -0.2362 177.616 -1.9461 0.1036 -179.4585 -177.3845 2.2439 0.2517 179.8801 -0.1904 -179.8853 179.3775 -0.3173 -0.5265 179.868 179.8481 0.2427 -0.0794 -179.5491 179.612 0.1423 0.4412 179.9111 -179.9564 -0.4864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 774 A 746 A 1194 774 2900.2890797152 47 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= 746 RedAO= T EigKep= 1.00D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 7.82D-07 NBFU= 745 Berny optimization. local minimum Step number 33 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00160 0.00208 0.00299 0.00579 0.01140 0.01522 0.01879 0.01934 0.02014 0.02101 0.02132 0.02230 0.02233 0.02235 0.02242 0.02249 0.02250 0.02252 0.02255 0.02259 0.02266 0.02271 0.02276 0.02290 0.02375 0.02421 0.02515 0.02548 0.03040 0.03390 0.03922 0.04388 0.04619 0.05400 0.05570 0.05600 0.05876 0.05940 0.05944 0.06814 0.07407 0.08146 0.08859 0.09532 0.10392 0.10832 0.12485 0.13188 0.15540 0.15630 0.15920 0.15949 0.15992 0.15997 0.15998 0.16003 0.16004 0.16020 0.16030 0.16035 0.16074 0.16120 0.16284 0.16451 0.16718 0.18633 0.18992 0.21093 0.21951 0.22017 0.22053 0.22386 0.23157 0.23372 0.23575 0.23803 0.24043 0.24375 0.24570 0.25161 0.25359 0.25466 0.27035 0.28341 0.29608 0.31099 0.31757 0.31850 0.32122 0.33131 0.33906 0.34263 0.34617 0.34633 0.34654 0.34824 0.34960 0.35321 0.35427 0.35457 0.35547 0.35567 0.35633 0.35664 0.35684 0.35702 0.35747 0.35764 0.35847 0.35966 0.36542 0.36867 0.37644 0.38381 0.40990 0.42920 0.43401 0.43716 0.44031 0.46919 0.47531 0.47660 0.47814 0.47864 0.47963 0.48122 0.51193 0.52396 0.52983 0.56536 0.62793 1.01730 1.35552 2.00025 -2.36085650e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A81 A82 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 3.30598 3.31089 2.58431 2.72035 2.28689 2.61689 2.62608 2.17666 2.86304 2.89734 2.86375 2.86655 2.88813 2.78356 2.04782 2.78387 2.04570 2.06905 2.06810 2.05951 2.06226 2.06874 2.06765 2.51470 2.04877 2.88194 2.77532 2.06710 2.62708 2.63894 2.63335 2.04472 2.63146 2.04946 2.62723 2.63557 2.04835 2.04739 2.63648 2.63119 2.63295 2.04652 2.63509 2.04815 2.63607 2.04771 2.63629 2.04943 2.04700 2.03411 2.07659 2.04927 2.09315 2.09532 2.02216 1.98153 2.12799 1.99325 2.06990 1.99259 2.02336 2.11910 2.01082 2.08259 2.04195 1.98989 1.92646 1.90740 1.96540 1.88295 1.89151 1.88798 1.97050 1.91955 1.91682 1.88786 1.88278 1.88395 2.19123 2.05860 2.03322 2.13746 1.91687 2.22884 1.98434 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0.00160 0.00166 0.00152 -0.00007 -0.00022 0.00007 -0.00009 0.00003 0.00015 -0.00011 0.00001 0.00004 0.00003 0.00020 0.00018 0.00004 0.00005 -0.00008 -0.00007 -0.00012 -0.00006 -0.00009 -0.00003 0.00006 -0.00001 0.00005 -0.00001 -0.00005 -0.00009 0.00014 0.00010 0.00010 0.00014 -0.00010 -0.00006 -0.00005 -0.00005 -0.00001 -0.00001 -0.00003 -0.00001 -0.00006 -0.00004 -0.00007 -0.00005 -0.00008 -0.00005 0.00011 0.00009 0.00009 0.00007 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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0.00007 0.00002 0.00004 0.00003 0.00004 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 3.30598 3.31089 2.58431 2.72035 2.28689 2.61689 2.62609 2.17666 2.86304 2.89734 2.86376 2.86655 2.88813 2.78356 2.04781 2.78387 2.04570 2.06905 2.06810 2.05951 2.06226 2.06874 2.06765 2.51470 2.04877 2.88193 2.77532 2.06710 2.62708 2.63894 2.63335 2.04472 2.63146 2.04946 2.62723 2.63557 2.04835 2.04739 2.63648 2.63118 2.63294 2.04652 2.63510 2.04815 2.63607 2.04771 2.63629 2.04943 2.04700 2.03411 2.07656 2.04927 2.09315 2.09532 2.02215 1.98153 2.12798 1.99325 2.06993 1.99259 2.02335 2.11910 2.01081 2.08259 2.04194 1.98989 1.92646 1.90740 1.96539 1.88295 1.89151 1.88798 1.97049 1.91956 1.91681 1.88786 1.88278 1.88395 2.19122 2.05861 2.03323 2.13746 1.91688 2.22884 1.98434 2.16714 2.13166 1.96994 1.83817 1.91564 1.94244 1.91265 1.88200 2.09876 2.07982 2.10461 2.07769 2.11474 2.09046 2.08598 2.09616 2.10104 2.10906 2.05775 2.11551 2.10378 2.09190 2.08725 2.07794 2.08464 2.12053 2.13123 2.03834 2.11236 2.07777 2.10086 2.10455 2.08174 2.08183 2.11961 2.10587 2.07996 2.09733 2.10202 2.08396 2.09719 2.08657 2.09768 2.09893 3.11317 3.15553 -0.04034 3.10647 -1.37177 2.78886 0.76720 0.83967 -2.34613 0.62566 -2.56908 -2.48092 0.09628 0.04712 2.62431 0.02450 2.54732 -2.46217 0.06065 -2.64396 1.57112 -0.52752 -1.42765 2.78742 0.68878 1.07315 -0.99496 -3.09360 0.66652 -1.44382 2.76844 -0.53749 -2.64783 1.56442 -3.06643 1.10642 -0.96451 2.37767 -0.13721 -0.10475 -2.61962 2.24225 -0.88153 -2.79708 0.36233 -0.32594 2.83347 2.25266 -0.88337 -2.80946 0.33770 -0.27693 2.87022 0.00518 -3.12512 3.12918 -0.00112 -0.27277 2.86942 1.78975 -1.35125 -2.41341 0.72878 3.11034 -0.00514 -0.03186 3.13584 3.13902 -0.00596 -0.00197 3.13623 3.13874 0.04283 -0.02859 -3.12450 0.02591 -3.13979 -3.11228 0.00520 -3.11661 0.03845 -0.01940 3.13566 -0.01535 3.11249 -3.13290 -0.00506 3.09120 -0.05216 0.00498 -3.13839 -3.08775 0.05206 0.00131 3.14112 -0.00683 3.14098 3.13654 0.00116 -0.00584 -3.14149 3.13758 0.00193 0.00240 -3.14014 3.13771 -0.00482 0.00401 -3.13663 3.13962 -0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001339 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.042983e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7494 1.752 1.3676 1.4395 1.2102 1.3848 1.3897 1.1518 1.5151 1.5332 1.5154 1.5169 1.5283 1.473 1.0837 1.4732 1.0825 1.0949 1.0944 1.0898 1.0913 1.0947 1.0942 1.3307 1.0842 1.5251 1.4686 1.0939 1.3902 1.3965 1.3935 1.082 1.3925 1.0845 1.3903 1.3947 1.0839 1.0834 1.3952 1.3924 1.3933 1.083 1.3944 1.0838 1.3949 1.0836 1.3951 1.0845 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|-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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.5456 118.9797 117.4146 119.9284 120.0531 115.8612 113.5332 121.9248 114.2048 118.5966 114.1669 115.9298 121.4153 115.2115 119.3235 116.9953 114.012 110.3777 109.2857 112.6089 107.885 108.3753 108.1735 112.9013 109.9824 109.8256 108.1662 107.8751 107.9422 125.5484 117.9491 116.4952 122.4672 109.8288 127.7032 113.6943 124.1677 122.1353 112.8697 105.3191 109.7577 111.2941 109.5863 107.8307 120.2503 119.1647 120.585 119.0429 121.1662 119.7741 119.5183 120.101 120.3804 120.8399 117.9004 121.21 120.5375 119.8573 119.5909 119.0569 119.4412 121.4972 122.1124 116.7871 121.0291 119.0474 120.3715 120.581 119.2754 119.2796 121.4449 120.6577 119.1729 120.1685 120.4371 119.4021 120.1599 119.5517 120.1885 120.2598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 41 -1 178.3715 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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-81.8005 159.7055 39.4627 61.4859 -57.008 -177.2509 38.1945 -82.7189 158.6258 -30.7903 -151.7038 89.6409 -175.6884 63.3982 -55.2571 136.2292 -7.8621 -6.0013 -150.0927 128.4778 -50.5032 -160.255 20.764 -18.6703 162.3487 129.0675 -50.6135 -160.9703 19.3486 -15.8673 164.4517 0.2936 -179.0603 179.2878 -0.0661 -15.6301 164.4037 102.5435 -77.4226 -138.2794 41.7545 178.2092 -0.2952 -1.8251 179.6704 179.8534 -0.3411 -0.1126 179.6928 179.835 2.4533 -1.6393 -179.0211 1.4841 -179.8967 -178.3207 0.2984 -178.5672 2.2037 -1.1109 179.66 -0.8797 178.333 -179.5025 -0.2898 177.1118 -2.9886 0.2847 -179.8156 -176.9147 2.9827 0.0749 179.9723 -0.391 179.9657 179.7095 0.0663 -0.3341 -179.9944 179.7708 0.1105 0.1376 -179.9163 179.7773 -0.2766 0.2296 -179.7165 179.8874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0585377732 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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4.861787 4.880634 3.635289 5.154738 5.885155 5.909217 2.356847 7.035513 0.000000 7.668222 8.385193 2.450200 3.124024 3.648719 3.432060 5.696813 5.324233 4.349916 6.073567 6.833603 6.192300 3.091967 7.158535 1.516963 0.000000 8.861777 9.300185 2.290233 4.032942 5.717845 1.148270 5.774587 5.969741 4.569202 6.140306 6.540743 6.887828 3.537003 8.094949 1.464950 2.442435 0.000000 6.962504 7.419600 2.807241 3.407647 2.396312 4.343545 5.604530 4.911649 4.166698 6.237725 6.702333 5.503527 3.227877 6.358158 2.527661 1.384579 3.419739 0.000000 8.726748 9.621182 3.715576 4.056721 4.131808 3.877065 6.910427 6.555191 5.644916 7.101549 8.108239 7.476587 4.293748 8.373482 2.498844 1.390618 3.097132 2.408735 0.000000 7.423896 7.867347 4.190756 4.464996 1.365819 5.424835 6.746574 5.860036 5.353879 7.362866 7.882104 6.297065 4.476666 6.947182 3.795844 2.392303 4.601216 1.390126 2.766244 0.000000 9.114762 9.970632 4.843647 4.998710 3.626562 5.037993 7.872468 7.301204 6.572921 8.123281 9.108935 8.081168 5.304988 8.834830 3.777013 2.398988 4.353068 2.776659 1.384773 2.390148 0.000000 8.516052 9.170740 5.044851 5.173763 2.359271 5.724169 7.806283 7.003008 6.456873 8.242479 9.015703 7.565394 5.387150 8.194347 4.295583 2.778974 4.988901 2.415710 2.408468 1.384772 1.387964 0.000000 5.872963 6.017592 5.061144 4.967334 1.370056 7.147057 6.414474 5.147971 5.202770 7.253956 7.444828 5.106143 4.890927 5.392720 5.280733 4.236262 6.256742 2.916795 4.955749 2.357609 4.649307 3.480888 0.000000 4.931520 5.698066 4.897807 4.206939 2.417048 7.395258 5.758789 4.448874 4.740942 6.403311 6.943287 4.606641 4.389443 4.793468 5.167136 4.260328 6.376628 3.169559 4.969543 2.870779 4.799327 3.844505 1.390553 0.000000 5.877155 5.404817 5.832018 5.942489 2.352534 7.922500 6.808751 5.475242 5.664573 7.839822 7.626781 5.050602 5.676775 5.179363 6.260789 5.354025 7.113934 3.979410 6.182553 3.535927 5.899744 4.685877 1.387783 2.413978 0.000000 3.751758 4.638316 5.547122 4.625630 3.666198 8.369769 5.508237 4.060676 4.780866 6.181938 6.606147 3.959943 4.787692 3.803786 6.072980 5.397502 7.328007 4.350594 6.213053 4.229321 6.143962 5.229551 2.395614 1.387299 2.774390 0.000000 4.926026 4.281621 6.388114 6.241253 3.626556 8.841713 6.598136 5.164776 5.699454 7.656775 7.323878 4.472853 5.988832 4.283148 7.026325 6.295316 7.979273 4.972237 7.216805 4.705915 7.033313 5.873068 2.397299 2.779528 1.387811 2.396968 0.000000 3.743318 3.799550 6.262648 5.659873 4.143891 9.048739 5.959280 4.463604 5.279323 6.855504 6.807337 3.882095 5.589369 3.483964 6.947494 6.319474 8.079163 5.131344 7.236393 4.991312 7.144629 6.106280 2.775415 2.412960 2.410018 1.388266 1.387779 0.000000 2.792064 4.441237 3.974374 2.670841 5.821573 7.273169 2.186387 1.084879 2.203286 2.684196 3.488301 2.173801 2.705823 2.744771 4.956789 5.227825 6.215360 4.840861 6.324541 5.650149 6.979480 6.685100 4.926826 3.979490 5.425410 3.537424 5.106437 4.197609 0.000000 5.179948 5.170139 2.409696 3.278351 5.769645 5.245400 2.203765 2.218635 1.084327 3.506971 2.651299 2.713518 2.157531 4.034543 3.815901 4.540728 4.467114 4.249748 5.907292 5.459602 6.823637 6.643511 5.289146 5.100734 5.565314 5.194874 5.656670 5.477287 3.095602 0.000000 5.844730 7.211584 4.134994 3.418773 8.380444 6.623178 2.153583 3.444380 3.056878 1.091698 2.830421 4.715751 3.294202 5.651103 5.010182 6.136455 5.814543 6.506244 7.107671 7.723477 8.250374 8.527729 7.896335 7.127341 8.537998 7.056994 8.476461 7.765295 3.646381 3.789982 0.000000 4.621782 6.272136 5.248695 4.126447 8.733714 8.115884 2.134459 3.099049 3.513938 1.091404 2.707649 4.139541 4.129772 4.728410 6.243654 7.126297 7.224944 7.227849 8.142128 8.299954 9.124256 9.197757 7.995721 7.076422 8.498725 6.670128 8.159829 7.259225 3.159805 4.318982 1.760330 0.000000 4.648297 6.522901 4.107707 2.529600 7.424949 7.031140 2.181112 2.716077 2.865288 1.087564 3.477123 4.115385 2.886414 4.826354 4.876724 5.629531 6.032138 5.831539 6.535857 6.856593 7.486690 7.630821 6.822009 5.847283 7.550460 5.685568 7.420502 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0.1989715 0.1161768 0.0840060 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= 762 754 755 762 762 MxSgAt= 47 MxSgA2= 47. 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= 746 RedAO= T EigKep= 1.06D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 8.15D-07 NBFU= 745 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= 755 754 754 755 755 MxSgAt= 47 MxSgA2= 47. 1 8.92118098e-01 4.91793796e-01 6.21211830e-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 47 17 17 8 8 8 7 6 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 -0.002335450 0.000487234 0.014575135 -0.010195980 0.006687137 -0.008733303 -0.003399726 -0.002982207 -0.012887255 0.002595321 0.001382942 0.014829260 0.003563840 0.010791626 -0.006237465 0.004854887 -0.002181566 -0.006638211 -0.002093143 -0.006504634 0.001502030 -0.004685826 0.006404951 0.003681492 0.006269628 0.002821740 -0.006082972 0.001109977 -0.001766228 0.003994372 -0.001787164 -0.002143463 -0.003743112 0.003350499 -0.000962112 -0.003187314 -0.010873887 -0.002755520 -0.002694357 0.006352473 -0.002683867 -0.002536479 0.011217734 0.000136644 0.001315924 0.000342455 0.000154236 0.001008903 -0.001808170 -0.000475818 0.003534490 -0.003848027 -0.001318744 -0.003122787 0.003772069 -0.002955134 0.001781595 0.005535648 -0.005188295 0.002442414 0.004266542 0.001357110 0.002393371 0.002204046 0.004643060 0.000934094 -0.007647643 -0.001513387 0.000731275 0.002578941 -0.001715243 0.004444502 0.000216659 0.002967722 -0.004195820 -0.001596226 -0.002345797 0.004144606 -0.003387456 0.001815086 -0.003033952 -0.004817402 -0.000194556 0.001631147 0.000592518 -0.000315383 -0.000608863 0.001375267 0.000335595 0.000932606 0.001405386 -0.001505477 -0.001069828 -0.002159771 -0.000748686 0.000299832 0.001643553 0.002047710 0.000031318 -0.000134380 0.001025484 -0.000780561 -0.001703075 -0.000315634 0.001342649 0.001355019 -0.001730305 -0.000095819 -0.000241122 -0.000197690 -0.000282558 -0.002348478 0.000182435 0.000031008 -0.000086818 -0.000521307 0.001080995 0.000379915 -0.001081108 0.000037929 0.001290597 0.000424646 0.000726745 -0.001278623 0.000952064 -0.000230118 0.001263894 0.000087178 -0.001091287 0.001608907 -0.000079479 -0.000369970 -0.000564425 -0.000672061 0.001010956 -0.001092845 0.000516964 -0.000982946 -0.001060135 -0.000367861 0.000166330 0.014829260 0.003880270 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.97127773720 -2050.97134474664 -0.000067009435 -2050.97134457410 0.000000172533 -2050.97134539517 -0.000000821071 -2050.97134542809 -0.000000032916 -2050.97134543805 -0.000000009959 -2050.97134543862 -0.000000000571 -2050.97134543873 -0.000000000110 -2050.97134543866 0.000000000067 -2050.97134543902 -0.000000000358 -2050.97134543862 0.000000000402 -2050.97134544 11 2.043981476898e+03 -1.055868452591e+04 3.593536050508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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) PT414121.600S Tue Oct 8 19:06:25 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C 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 0.066468 0.292414 0.198967 -0.226513 -0.001757 -0.348117 0.498692 0.787871 -0.065314 -0.583024 -0.517228 -1.370213 -1.061986 0.029368 0.819587 0.989092 -0.440935 0.430671 -0.341683 -1.083988 -0.247861 -0.219548 -0.717067 0.335369 -0.145335 -0.063854 -0.444890 0.131963 0.186834 0.199266 0.162843 0.161433 0.165677 0.150710 0.161965 0.164916 0.198044 0.261281 0.186054 0.157808 0.167201 0.162496 0.176799 0.158249 0.166334 0.162050 0.148891 -0.00000 -101.57463 -101.57278 -19.19389 -19.17138 -19.13364 -14.33594 -10.32543 -10.29292 -10.28941 -10.24744 -10.24256 -10.23528 -10.21169 -10.20859 -10.20347 -10.20309 -10.20166 -10.18735 -10.18715 -10.18453 -10.18311 -10.17972 -10.17919 -10.17800 -10.17705 -10.17280 -10.16364 -10.16076 -9.48919 -9.48725 -7.25395 -7.25212 -7.24390 -7.24359 -7.24185 -7.24168 -1.13343 -1.08869 -1.04836 -0.93616 -0.92540 -0.89729 -0.88103 -0.86115 -0.84502 -0.81781 -0.77573 -0.77191 -0.75843 -0.75495 -0.74067 -0.73018 -0.69588 -0.67556 -0.64619 -0.62921 -0.61639 -0.60018 -0.59523 -0.57538 -0.56411 -0.55962 -0.53897 -0.52434 -0.51924 -0.50213 -0.49608 -0.49258 -0.48828 -0.48473 -0.47862 -0.46852 -0.45886 -0.44843 -0.44454 -0.44147 -0.43179 -0.42969 -0.41931 -0.41656 -0.41037 -0.40716 -0.40391 -0.39928 -0.39509 -0.38667 -0.38523 -0.38163 -0.37550 -0.37344 -0.36690 -0.36545 -0.35979 -0.35696 -0.35108 -0.34858 -0.33920 -0.33556 -0.33217 -0.32783 -0.32333 -0.30806 -0.29407 -0.27291 -0.26424 -0.26242 -0.24909 -0.23336 -0.03950 -0.03388 -0.02865 -0.02069 -0.01898 -0.01363 -0.00942 -0.00330 0.00074 0.01034 0.01324 0.01525 0.01824 0.01922 0.02583 0.02722 0.03430 0.03711 0.04166 0.04254 0.04514 0.04982 0.05198 0.05384 0.06021 0.06467 0.06515 0.06971 0.07034 0.07372 0.07858 0.08161 0.08443 0.08750 0.09182 0.09500 0.09729 0.09943 0.10197 0.10285 0.10468 0.10982 0.11327 0.11451 0.11723 0.12177 0.12288 0.12662 0.12679 0.13056 0.13219 0.13287 0.13747 0.13857 0.14221 0.14424 0.14866 0.14918 0.15071 0.15409 0.15581 0.15874 0.15943 0.16015 0.16581 0.16779 0.17089 0.17115 0.17459 0.17662 0.18117 0.18562 0.18988 0.19125 0.19212 0.19496 0.19667 0.19870 0.20154 0.20238 0.20405 0.20788 0.20911 0.21296 0.21474 0.21647 0.22135 0.22367 0.22478 0.22490 0.22665 0.22950 0.23158 0.23425 0.23590 0.23947 0.24141 0.24219 0.24519 0.24625 0.24862 0.24873 0.25346 0.25437 0.25580 0.26077 0.26285 0.26381 0.26551 0.26657 0.26929 0.27182 0.27228 0.27625 0.27636 0.27985 0.28129 0.28302 0.28726 0.28971 0.29122 0.29560 0.29655 0.30263 0.30475 0.30613 0.30726 0.31131 0.31474 0.31748 0.32189 0.32676 0.32764 0.32976 0.33347 0.33541 0.33858 0.34636 0.35030 0.35518 0.35756 0.36029 0.36138 0.36503 0.36616 0.36900 0.37693 0.38002 0.38395 0.38503 0.39103 0.39427 0.39959 0.40069 0.40356 0.41489 0.41776 0.42221 0.43462 0.44004 0.44741 0.45571 0.46007 0.46499 0.46965 0.47324 0.47517 0.48408 0.49117 0.49346 0.49862 0.50647 0.51424 0.52259 0.52846 0.52971 0.53571 0.53684 0.54313 0.55237 0.55601 0.56118 0.56642 0.56809 0.57326 0.57752 0.57972 0.58505 0.58940 0.59669 0.59779 0.60049 0.60817 0.61575 0.61854 0.62618 0.63032 0.63082 0.63508 0.63833 0.64556 0.65369 0.65561 0.65687 0.66213 0.66456 0.66907 0.67447 0.67827 0.68169 0.68459 0.68777 0.69261 0.69599 0.70124 0.70192 0.70505 0.70953 0.71219 0.71856 0.72319 0.72516 0.72903 0.73061 0.73767 0.74455 0.74479 0.74718 0.75402 0.75669 0.75816 0.76782 0.77073 0.77760 0.77841 0.78198 0.79030 0.79497 0.80212 0.80323 0.80625 0.80652 0.81780 0.81934 0.82256 0.82414 0.82911 0.84366 0.84620 0.84988 0.85338 0.85728 0.86377 0.86822 0.87862 0.88079 0.88393 0.89247 0.89958 0.90194 0.90779 0.91262 0.91743 0.92622 0.93090 0.93745 0.94216 0.94496 0.94988 0.95397 0.95629 0.96287 0.96717 0.97393 0.98011 0.98390 0.99264 0.99462 0.99628 1.00833 1.01366 1.01561 1.02764 1.03489 1.03625 1.04222 1.05063 1.06072 1.06734 1.07191 1.08175 1.08763 1.08986 1.09339 1.09535 1.10998 1.11825 1.12929 1.13559 1.14758 1.15040 1.15857 1.16335 1.16525 1.18390 1.19617 1.20276 1.20342 1.21835 1.23350 1.23938 1.24936 1.26883 1.28020 1.29808 1.29950 1.31336 1.31442 1.32312 1.33326 1.34236 1.34997 1.35900 1.36533 1.37154 1.39681 1.40698 1.41951 1.42574 1.43253 1.45664 1.45817 1.46467 1.47321 1.47930 1.49016 1.49432 1.49761 1.50560 1.51874 1.52100 1.53087 1.53136 1.53722 1.54404 1.55572 1.56225 1.56770 1.57206 1.57575 1.58111 1.58707 1.59904 1.59988 1.60648 1.61537 1.61751 1.62853 1.63753 1.64607 1.65910 1.66100 1.66937 1.66996 1.67405 1.67696 1.68564 1.69262 1.70189 1.71241 1.72011 1.72569 1.72804 1.73861 1.74631 1.75356 1.75978 1.76344 1.76504 1.77225 1.77636 1.78995 1.79438 1.80783 1.81187 1.81837 1.83228 1.84912 1.85196 1.85618 1.86890 1.87272 1.88686 1.89569 1.90360 1.90911 1.91240 1.92432 1.92946 1.93265 1.94140 1.94751 1.95247 1.95872 1.97397 1.97866 1.98329 1.98735 1.99501 2.00075 2.00940 2.01176 2.02081 2.02670 2.03039 2.03201 2.04526 2.05506 2.06341 2.07713 2.08250 2.09058 2.09329 2.09905 2.10830 2.11773 2.11940 2.12375 2.14127 2.15554 2.17486 2.19119 2.20112 2.20526 2.23439 2.23822 2.25065 2.26679 2.28105 2.28130 2.30189 2.31643 2.32895 2.33606 2.34149 2.34895 2.35936 2.36495 2.38912 2.40061 2.40867 2.41782 2.42336 2.44597 2.44944 2.45747 2.47711 2.48816 2.49228 2.50065 2.51066 2.51805 2.52713 2.53177 2.55173 2.56439 2.57653 2.59318 2.61638 2.61928 2.62833 2.63407 2.63963 2.65233 2.65770 2.66461 2.67353 2.67369 2.68605 2.70598 2.71940 2.72143 2.72733 2.73206 2.74047 2.74102 2.74976 2.75749 2.76393 2.76651 2.77319 2.78041 2.78644 2.79026 2.80155 2.80442 2.80682 2.82136 2.83317 2.83762 2.84674 2.85289 2.85544 2.86484 2.86959 2.88298 2.89436 2.89704 2.90272 2.91570 2.92030 2.93181 2.94430 2.94763 2.95099 2.97436 2.98078 2.99889 3.00049 3.00504 3.03188 3.04567 3.05688 3.06892 3.07182 3.09263 3.09855 3.11210 3.11531 3.11995 3.13505 3.15915 3.16551 3.17272 3.18991 3.19798 3.20448 3.21129 3.21713 3.23538 3.25721 3.28374 3.29979 3.34304 3.35601 3.37080 3.37837 3.38096 3.39871 3.42186 3.45937 3.47799 3.52893 3.55006 3.56258 3.58161 3.61475 3.62352 3.64586 3.65022 3.66855 3.69945 3.70530 3.72889 3.78833 3.80423 3.82905 3.83886 3.85739 3.88547 3.95718 3.97174 4.00092 4.01346 4.02453 4.04014 4.06789 4.10662 4.13880 4.16029 4.16653 4.17974 4.18402 4.22995 4.24669 4.31170 4.32131 4.53289 4.55606 4.61995 4.84570 4.85148 5.10757 5.14085 5.16289 5.29631 5.42166 5.44304 5.66341 5.87625 5.89601 9.77697 9.81022 23.53624 23.59272 23.62341 23.76168 23.79747 23.86448 23.88025 23.94625 23.96261 23.96465 23.96930 23.98161 23.99281 24.00850 24.07153 24.07708 24.09090 24.10245 24.18233 24.19202 24.19768 24.35205 25.93755 25.96358 26.00930 26.11434 26.62873 26.69532 35.87898 49.92824 49.98497 50.02123 215.77302 215.80902 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 47 Cl Cl O O O N C 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 0.135087 0.287388 0.184223 -0.223790 -0.013364 -0.338457 0.399091 0.247557 0.146905 -0.577530 -0.509322 -0.931624 -1.112505 -0.035576 0.895015 1.008667 -0.455564 0.369235 -0.307885 -1.164572 -0.267896 -0.148178 -0.663412 0.372053 -0.169710 0.342973 -0.426896 -0.348985 0.187774 0.197294 0.161811 0.164838 0.160672 0.152513 0.164968 0.168086 0.196422 0.254940 0.183358 0.159290 0.169838 0.164602 0.177799 0.160218 0.162757 0.163563 0.156332 -0.00000 9.56940900e-01 5.95768017e-01 4.74097056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4323 1.5143 1.2050 3.1083 -193.4755 -178.2930 -182.2290 16.6933 -25.8865 7.3291 -8.8097 6.3729 2.4368 16.6933 -25.8865 7.3291 27.5209 41.2516 11.1333 70.7454 -59.5491 117.4708 51.2084 -35.7832 11.2102 -34.4706 -10548.4197 -5882.8024 -1346.1720 431.7968 -705.6826 165.3251 179.1665 -81.5810 75.4732 -2757.7908 -1996.8482 -1210.7841 204.5694 -217.2525 121.0723 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2050.9713454 3.713E-9 2.103E-6 -4.3609196,7.3196256,-2.958706,10.1629447,20.5985444,-4.493502 C01 [X(C22H19Cl2N1O3)] -0.8308103 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Gaussian 16 GINC-HAMILTON38 APULGAR Optimization Cypermethrin-beta CONF5 octanol EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 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Optimization Cypermethrin-beta CONF5 octanol 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 47 35 35 16 16 16 14 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7494 1.752 1.3676 1.4395 1.2102 1.3848 1.3897 1.1518 1.5151 1.5332 1.5154 1.5169 1.5283 1.473 1.0837 1.4732 1.0825 1.0949 1.0944 1.0898 1.0913 1.0947 1.0942 1.3307 1.0842 1.5251 1.4686 1.0939 1.3902 1.3965 1.3935 1.082 1.3925 1.0845 1.3903 1.3947 1.0839 1.0834 1.3952 1.3924 1.3933 1.083 1.3944 1.0838 1.3949 1.0836 1.3951 1.0845 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|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.5456 118.9797 117.4146 119.9284 120.0531 115.8612 113.5332 121.9248 114.2048 118.5966 114.1669 115.9298 121.4153 115.2115 119.3235 116.9953 114.012 110.3777 109.2857 112.6089 107.885 108.3753 108.1735 112.9013 109.9824 109.8256 108.1662 107.8751 107.9422 125.5484 117.9491 116.4952 122.4672 109.8288 127.7032 113.6943 124.1677 122.1353 112.8697 105.3191 109.7577 111.2941 109.5863 107.8307 120.2503 119.1647 120.585 119.0429 121.1662 119.7741 119.5183 120.101 120.3804 120.8399 117.9004 121.21 120.5375 119.8573 119.5909 119.0569 119.4412 121.4972 122.1124 116.7871 121.0291 119.0474 120.3715 120.581 119.2754 119.2796 121.4449 120.6577 119.1729 120.1685 120.4371 119.4021 120.1599 119.5517 120.1885 120.2598 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 41 41 -1 -2 178.3715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.7992 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -2.31 177.9891 -78.5949 159.7908 43.9586 48.12 -134.4138 35.831 -147.2147 -142.1477 5.5164 2.6971 150.3612 1.4039 145.9502 -141.0722 3.4741 -151.4895 90.0166 -30.2263 -81.8005 159.7055 39.4627 61.4859 -57.008 -177.2509 38.1945 -82.7189 158.6258 -30.7903 -151.7038 89.6409 -175.6884 63.3982 -55.2571 136.2292 -7.8621 -6.0013 -150.0927 128.4778 -50.5032 -160.255 20.764 -18.6703 162.3487 129.0675 -50.6135 -160.9703 19.3486 -15.8673 164.4517 0.2936 -179.0603 179.2878 -0.0661 -15.6301 164.4037 102.5435 -77.4226 -138.2794 41.7545 178.2092 -0.2952 -1.8251 179.6704 179.8534 -0.3411 -0.1126 179.6928 179.835 2.4533 -1.6393 -179.0211 1.4841 -179.8967 -178.3207 0.2984 -178.5672 2.2037 -1.1109 179.66 -0.8797 178.333 -179.5025 -0.2898 177.1118 -2.9886 0.2847 -179.8156 -176.9147 2.9827 0.0749 179.9723 -0.391 179.9657 179.7095 0.0663 -0.3341 -179.9944 179.7708 0.1105 0.1376 -179.9163 179.7773 -0.2766 0.2296 -179.7165 179.8874 -0.0587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00113 0.00169 0.00188 0.00244 0.00334 0.00522 0.01392 0.01611 0.01704 0.01746 0.01767 0.01788 0.01830 0.01884 0.01916 0.01997 0.02064 0.02095 0.02157 0.02274 0.02324 0.02355 0.02463 0.02578 0.02660 0.02728 0.02760 0.02875 0.02948 0.03005 0.03138 0.03382 0.03472 0.04076 0.04416 0.04446 0.04571 0.04671 0.04986 0.05539 0.05789 0.06387 0.06452 0.06892 0.07785 0.08292 0.09417 0.10126 0.10671 0.10751 0.10996 0.11137 0.11439 0.11646 0.11784 0.11965 0.12119 0.12178 0.12293 0.12388 0.12525 0.12568 0.13055 0.13857 0.14270 0.14845 0.15678 0.15757 0.16788 0.17287 0.17994 0.18102 0.18259 0.18364 0.18780 0.19014 0.19284 0.19455 0.20347 0.20537 0.21259 0.21905 0.22508 0.22873 0.24352 0.24964 0.25791 0.26841 0.28527 0.29104 0.29656 0.29855 0.30148 0.31408 0.31928 0.32318 0.32589 0.32911 0.33005 0.33041 0.33472 0.33705 0.34226 0.34563 0.34717 0.35480 0.35505 0.35577 0.35635 0.35734 0.35760 0.35893 0.35925 0.35980 0.36027 0.36037 0.36163 0.36564 0.38005 0.39247 0.40188 0.41210 0.43198 0.43636 0.46103 0.46430 0.46611 0.46938 0.49270 0.50853 0.52416 0.62035 0.82940 1.25334 1.69159 Angle between quadratic step and forces= 81.38 degrees. 1 2 0.00038359 0.00000007 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 A81 A82 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 3.30598 3.31089 2.58431 2.72035 2.28689 2.61689 2.62608 2.17666 2.86304 2.89734 2.86375 2.86655 2.88813 2.78356 2.04782 2.78387 2.04570 2.06905 2.06810 2.05951 2.06226 2.06874 2.06765 2.51470 2.04877 2.88194 2.77532 2.06710 2.62708 2.63894 2.63335 2.04472 2.63146 2.04946 2.62723 2.63557 2.04835 2.04739 2.63648 2.63119 2.63295 2.04652 2.63509 2.04815 2.63607 2.04771 2.63629 2.04943 2.04700 2.03411 2.07659 2.04927 2.09315 2.09532 2.02216 1.98153 2.12799 1.99325 2.06990 1.99259 2.02336 2.11910 2.01082 2.08259 2.04195 1.98989 1.92646 1.90740 1.96540 1.88295 1.89151 1.88798 1.97050 1.91955 1.91682 1.88786 1.88278 1.88395 2.19123 2.05860 2.03322 2.13746 1.91687 2.22884 1.98434 2.16714 2.13166 1.96995 1.83817 1.91563 1.94245 1.91264 1.88200 2.09876 2.07982 2.10461 2.07769 2.11475 2.09045 2.08599 2.09616 2.10104 2.10905 2.05775 2.11551 2.10378 2.09190 2.08726 2.07794 2.08464 2.12053 2.13126 2.03832 2.11236 2.07777 2.10088 2.10454 2.08175 2.08182 2.11961 2.10587 2.07996 2.09734 2.10202 2.08396 2.09719 2.08657 2.09769 2.09893 3.11317 3.15554 -0.04032 3.10650 -1.37174 2.78887 0.76722 0.83985 -2.34596 0.62537 -2.56938 -2.48095 0.09628 0.04707 2.62430 0.02450 2.54731 -2.46217 0.06063 -2.64399 1.57109 -0.52755 -1.42769 2.78739 0.68875 1.07313 -0.99498 -3.09361 0.66662 -1.44372 2.76854 -0.53739 -2.64773 1.56453 -3.06634 1.10651 -0.96442 2.37765 -0.13722 -0.10474 -2.61961 2.24236 -0.88145 -2.79698 0.36240 -0.32586 2.83352 2.25265 -0.88337 -2.80946 0.33770 -0.27694 2.87022 0.00512 -3.12519 3.12916 -0.00115 -0.27280 2.86939 1.78972 -1.35128 -2.41343 0.72875 3.11034 -0.00515 -0.03185 3.13584 3.13903 -0.00595 -0.00197 3.13623 3.13871 0.04282 -0.02861 -3.12451 0.02590 -3.13979 -3.11228 0.00521 -3.11659 0.03846 -0.01939 3.13566 -0.01535 3.11250 -3.13291 -0.00506 3.09118 -0.05216 0.00497 -3.13837 -3.08774 0.05206 0.00131 3.14111 -0.00682 3.14099 3.13652 0.00116 -0.00583 -3.14150 3.13759 0.00193 0.00240 -3.14013 3.13771 -0.00483 0.00401 -3.13664 3.13963 -0.00102 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00001 3.30597 3.31089 2.58431 2.72033 2.28689 2.61689 2.62610 2.17666 2.86304 2.89734 2.86376 2.86655 2.88813 2.78356 2.04782 2.78387 2.04570 2.06904 2.06810 2.05951 2.06226 2.06874 2.06765 2.51470 2.04877 2.88194 2.77532 2.06711 2.62708 2.63894 2.63335 2.04472 2.63146 2.04946 2.62723 2.63557 2.04835 2.04739 2.63648 2.63117 2.63293 2.04652 2.63511 2.04815 2.63608 2.04771 2.63628 2.04943 2.04700 2.03411 2.07654 2.04927 2.09315 2.09534 2.02215 1.98153 2.12797 1.99324 2.06996 1.99257 2.02335 2.11909 2.01081 2.08257 2.04196 1.98990 1.92646 1.90740 1.96539 1.88295 1.89151 1.88798 1.97049 1.91956 1.91681 1.88786 1.88278 1.88395 2.19122 2.05860 2.03323 2.13746 1.91687 2.22884 1.98434 2.16714 2.13166 1.96994 1.83818 1.91565 1.94243 1.91264 1.88199 2.09874 2.07983 2.10461 2.07769 2.11473 2.09046 2.08598 2.09616 2.10104 2.10906 2.05775 2.11551 2.10378 2.09190 2.08725 2.07794 2.08464 2.12053 2.13121 2.03836 2.11237 2.07777 2.10085 2.10456 2.08174 2.08183 2.11961 2.10587 2.07997 2.09733 2.10202 2.08395 2.09719 2.08658 2.09767 2.09894 3.11317 3.15554 -0.04035 3.10647 -1.37176 2.78887 0.76722 0.83955 -2.34624 0.62582 -2.56891 -2.48085 0.09631 0.04717 2.62433 0.02449 2.54731 -2.46218 0.06063 -2.64406 1.57102 -0.52761 -1.42775 2.78733 0.68870 1.07307 -0.99505 -3.09367 0.66658 -1.44376 2.76849 -0.53743 -2.64777 1.56448 -3.06638 1.10646 -0.96447 2.37769 -0.13719 -0.10475 -2.61963 2.24220 -0.88156 -2.79712 0.36230 -0.32595 2.83346 2.25264 -0.88338 -2.80948 0.33769 -0.27695 2.87022 0.00523 -3.12513 3.12923 -0.00113 -0.27287 2.86933 1.78965 -1.35133 -2.41352 0.72868 3.11035 -0.00513 -0.03186 3.13584 3.13902 -0.00597 -0.00197 3.13623 3.13875 0.04283 -0.02858 -3.12450 0.02591 -3.13980 -3.11228 0.00520 -3.11662 0.03844 -0.01940 3.13566 -0.01535 3.11249 -3.13290 -0.00506 3.09121 -0.05215 0.00498 -3.13838 -3.08776 0.05205 0.00130 3.14111 -0.00683 3.14098 3.13654 0.00117 -0.00584 -3.14149 3.13758 0.00192 0.00239 -3.14015 3.13770 -0.00484 0.00402 -3.13662 3.13963 -0.00101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001776 0.000384 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.616996e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7494 1.752 1.3676 1.4395 1.2102 1.3848 1.3897 1.1518 1.5151 1.5332 1.5154 1.5169 1.5283 1.473 1.0837 1.4732 1.0825 1.0949 1.0944 1.0898 1.0913 1.0947 1.0942 1.3307 1.0842 1.5251 1.4686 1.0939 1.3902 1.3965 1.3935 1.082 1.3925 1.0845 1.3903 1.3947 1.0839 1.0834 1.3952 1.3924 1.3933 1.083 1.3944 1.0838 1.3949 1.0836 1.3951 1.0845 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|-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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 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 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.5456 118.9797 117.4146 119.9284 120.0531 115.8612 113.5332 121.9248 114.2048 118.5966 114.1669 115.9298 121.4153 115.2115 119.3235 116.9953 114.012 110.3777 109.2857 112.6089 107.885 108.3753 108.1735 112.9013 109.9824 109.8256 108.1662 107.8751 107.9422 125.5484 117.9491 116.4952 122.4672 109.8288 127.7032 113.6943 124.1677 122.1353 112.8697 105.3191 109.7577 111.2941 109.5863 107.8307 120.2503 119.1647 120.585 119.0429 121.1662 119.7741 119.5183 120.101 120.3804 120.8399 117.9004 121.21 120.5375 119.8573 119.5909 119.0569 119.4412 121.4972 122.1124 116.7871 121.0291 119.0474 120.3715 120.581 119.2754 119.2796 121.4449 120.6577 119.1729 120.1685 120.4371 119.4021 120.1599 119.5517 120.1885 120.2598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 41 -1 178.3715 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 -2.31 177.9891 -78.5949 159.7908 43.9586 48.12 -134.4138 35.831 -147.2147 -142.1477 5.5164 2.6971 150.3612 1.4039 145.9502 -141.0722 3.4741 -151.4895 90.0166 -30.2263 -81.8005 159.7055 39.4627 61.4859 -57.008 -177.2509 38.1945 -82.7189 158.6258 -30.7903 -151.7038 89.6409 -175.6884 63.3982 -55.2571 136.2292 -7.8621 -6.0013 -150.0927 128.4778 -50.5032 -160.255 20.764 -18.6703 162.3487 129.0675 -50.6135 -160.9703 19.3486 -15.8673 164.4517 0.2936 -179.0603 179.2878 -0.0661 -15.6301 164.4037 102.5435 -77.4226 -138.2794 41.7545 178.2092 -0.2952 -1.8251 179.6704 179.8534 -0.3411 -0.1126 179.6928 179.835 2.4533 -1.6393 -179.0211 1.4841 -179.8967 -178.3207 0.2984 -178.5672 2.2037 -1.1109 179.66 -0.8797 178.333 -179.5025 -0.2898 177.1118 -2.9886 0.2847 -179.8156 -176.9147 2.9827 0.0749 179.9723 -0.391 179.9657 179.7095 0.0663 -0.3341 -179.9944 179.7708 0.1105 0.1376 -179.9163 179.7773 -0.2766 0.2296 -179.7165 179.8874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2870.2524627474 47 47 47 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 -0.0575250113 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.931506 0.000000 6.610941 7.246641 0.000000 5.333494 6.848682 2.260878 0.000000 7.259007 7.515635 5.037485 5.398356 0.000000 9.925314 10.332197 3.320977 5.167927 6.497186 0.000000 4.405165 5.209218 3.602182 3.180194 7.251224 6.607546 0.000000 3.179403 4.113594 3.726100 3.009445 6.234194 7.003596 1.515058 0.000000 4.660185 5.253261 2.325336 2.411496 5.815459 5.520244 1.533208 1.528335 0.000000 4.957338 6.359680 4.125451 3.141602 8.061377 6.909049 1.515434 2.589631 2.640923 0.000000 5.144507 5.262648 4.522985 4.608418 8.249378 7.181327 1.516913 2.624816 2.584705 2.536391 0.000000 2.728795 2.705703 4.725762 4.335624 6.372950 7.916338 2.612538 1.472995 2.580810 3.870277 3.052077 0.000000 5.405569 6.406595 1.367557 1.210171 5.252090 4.618469 2.622124 2.590617 1.473162 3.060656 3.858975 3.801635 0.000000 1.749450 1.752049 5.894833 5.212628 6.792997 9.128321 3.721241 2.493945 3.818043 4.754890 4.139815 1.330722 4.888760 0.000000 7.614411 8.475126 1.439550 2.674289 4.944815 2.620167 4.865344 4.944745 3.667315 5.102011 5.878448 6.006994 2.387918 7.088218 0.000000 7.642522 8.521910 2.470732 3.166700 3.674230 3.468395 5.735229 5.421104 4.384172 6.076773 6.855999 6.316591 3.127134 7.223643 1.525055 0.000000 8.879541 9.459137 2.312207 4.048012 5.722032 1.151841 5.746495 6.033475 4.601645 6.030388 6.494954 7.007942 3.564101 8.179448 1.468636 2.471729 0.000000 7.025667 7.615538 2.808740 3.518371 2.416206 4.329545 5.695601 5.081192 4.220954 6.322179 6.756472 5.691357 3.292417 6.494012 2.528747 1.390191 3.411603 0.000000 8.604093 9.707808 3.742667 4.037828 4.161929 3.994410 6.914248 6.599921 5.652598 7.058434 8.110417 7.552758 4.296424 8.375793 2.520240 1.396469 3.183467 2.420402 0.000000 7.454310 8.050179 4.191063 4.561420 1.384797 5.436633 6.839154 6.020425 5.390864 7.463518 7.938682 6.471552 4.524745 7.064969 3.803315 2.399047 4.612990 1.393510 2.777550 0.000000 8.973485 10.054832 4.867473 4.993890 3.652653 5.159971 7.891658 7.357275 6.577456 8.112236 9.122025 8.161731 5.310208 8.833309 3.801855 2.409441 4.439469 2.789952 1.392507 2.400300 0.000000 8.442079 9.294547 5.057272 5.219937 2.377454 5.795918 7.864479 7.108217 6.473230 8.296677 9.052562 7.686207 5.411583 8.241454 4.314354 2.789401 5.041842 2.425386 2.420289 1.390269 1.394685 0.000000 6.047849 6.194805 5.043285 5.154885 1.389663 7.110363 6.563902 5.371510 5.236272 7.479146 7.520837 5.298162 4.966440 5.564139 5.304126 4.273644 6.244522 2.941758 5.005212 2.390308 4.699233 3.523470 0.000000 4.908455 5.600020 4.829659 4.358056 2.436989 7.359908 5.818754 4.521364 4.659753 6.590332 6.926115 4.573451 4.391594 4.720705 5.178261 4.291224 6.358699 3.179018 5.022373 2.897461 4.858036 3.895299 1.395163 0.000000 6.285367 5.799385 5.851578 6.190147 2.369363 7.868943 7.055790 5.829493 5.784362 8.158691 7.792707 5.410364 5.816509 5.564366 6.303128 5.405747 7.100895 4.022878 6.237719 3.573520 5.947886 4.723452 1.392364 2.426489 0.000000 3.786634 4.391741 5.478670 4.813581 3.692027 8.320538 5.585541 4.125850 4.684734 6.439614 6.584037 3.841652 4.800616 3.657567 6.095520 5.441206 7.306034 4.372690 6.277399 4.264315 6.211506 5.286524 2.403203 1.393296 2.789499 0.000000 5.447827 4.645718 6.398767 6.514209 3.650306 8.777404 6.863620 5.526389 5.804785 8.033786 7.491762 4.808239 6.129594 4.694917 7.075782 6.356339 7.962400 5.020571 7.283741 4.749630 7.093306 5.921049 2.404575 2.793498 1.394430 2.410745 0.000000 4.134513 3.792531 6.234727 5.908168 4.169747 8.986630 6.150143 4.697899 5.287434 7.211860 6.886949 3.982189 5.675779 3.638719 6.988360 6.376565 8.058340 5.170107 7.306394 5.032786 7.211594 6.160898 2.782070 2.422650 2.421077 1.394946 1.395066 0.000000 2.793440 4.482271 4.016663 2.668265 6.145524 7.321359 2.194536 1.083658 2.205946 2.683254 3.513043 2.177152 2.712199 2.742983 5.014251 5.338569 6.268043 5.062132 6.365884 5.875196 7.046034 6.831848 5.293267 4.229121 5.926814 3.841139 5.651425 4.665854 0.000000 5.216099 5.213345 2.416267 3.280467 5.723591 5.301259 2.221844 2.238233 1.082536 3.519820 2.684751 2.748778 2.154064 4.055416 3.846300 4.547252 4.518788 4.230417 5.908203 5.417269 6.806212 6.606520 5.167963 4.857680 5.515621 4.906322 5.562197 5.270152 3.103131 0.000000 6.040000 7.281184 4.089828 3.478899 8.528581 6.451588 2.156582 3.466750 3.086379 1.094892 2.808306 4.734123 3.307743 5.730331 4.966086 6.146974 5.686922 6.576060 7.089210 7.811658 8.262160 8.588194 8.084467 7.301978 8.792336 7.291242 8.780603 8.065220 3.665718 3.813135 0.000000 4.843603 6.339501 5.202092 4.106029 8.929447 7.981978 2.142369 3.082934 3.520547 1.094389 2.756774 4.133439 4.099822 4.805965 6.190739 7.126171 7.120207 7.317806 8.085847 8.406353 9.099731 9.248041 8.243109 7.274666 8.858629 6.950109 8.589813 7.662133 3.116327 4.343096 1.769874 0.000000 4.816355 6.608907 3.998495 2.470385 7.614034 6.834657 2.180408 2.722145 2.830887 1.089847 3.491944 4.133146 2.801213 4.899504 4.758922 5.582852 5.860472 5.894633 6.430484 6.945882 7.426931 7.659688 7.088228 6.102263 7.913137 6.046797 7.865006 6.989956 2.402881 3.863069 1.771690 1.769028 0.000000 5.234547 4.773678 4.604714 5.029269 7.928793 7.196515 2.186402 2.817134 2.710193 3.494580 1.091301 2.791872 4.116376 3.919609 6.029572 6.899744 6.563777 6.621989 8.229492 7.760483 9.169102 8.968932 7.159158 6.719368 7.256692 6.342575 6.913160 6.446867 3.858129 2.404521 3.790756 3.782699 4.343972 0.000000 4.967132 5.136392 5.531168 5.324354 9.055511 8.245260 2.152773 3.073470 3.466142 2.817666 1.094732 3.300626 4.731140 4.111204 6.860700 7.800972 7.540261 7.676458 9.023980 8.802518 10.004986 9.911254 8.225871 7.527816 8.454803 7.018831 8.005474 7.277447 3.825525 3.674247 3.213612 2.592602 3.800152 1.770401 0.000000 6.188395 6.328676 4.562992 4.902887 8.779114 6.820171 2.150354 3.505816 3.079326 2.752334 1.094153 4.090730 4.118910 5.222752 5.839573 6.999636 6.256921 7.072574 8.220838 8.344900 9.339994 9.402406 8.185920 7.663461 8.509626 7.461734 8.330283 7.811509 4.329304 3.101150 2.577409 3.046239 3.774310 1.766670 1.770196 0.000000 3.697049 2.793903 4.770328 4.881372 6.469002 7.747760 2.957253 2.200471 2.770020 4.401494 2.964665 1.084161 4.111849 2.057543 6.129936 6.495307 6.947265 5.806599 7.812803 6.635861 8.446406 7.931304 5.436855 4.973684 5.351876 4.331923 4.765891 4.214745 3.110100 2.504636 5.103078 4.724359 4.822930 2.330133 3.339614 3.927216 0.000000 7.730810 8.917640 2.081695 2.448601 5.692030 3.128917 4.917291 5.128791 3.969242 4.820451 6.035153 6.362748 2.569455 7.404350 1.093864 2.154247 2.082609 3.327261 2.700124 4.479481 4.050360 4.784496 6.015367 5.687756 7.109207 6.555050 7.818083 7.576274 5.044196 4.384903 4.607254 5.881423 4.347765 6.372522 6.940972 5.941318 6.623012 0.000000 6.443406 6.742906 2.456550 3.435982 2.652687 4.468757 5.019217 4.372454 3.497281 5.858245 5.951198 4.833637 2.897343 5.700377 2.746507 2.158777 3.575971 1.082018 3.407030 2.147121 3.871863 3.399717 2.749467 3.003469 3.580576 3.965088 4.421623 4.587344 4.537882 3.336869 6.159161 6.825954 5.585032 5.705565 6.878258 6.320466 4.832890 3.648015 0.000000 9.228967 10.475193 4.095131 4.314273 5.246362 3.861366 7.228051 7.102324 6.096101 7.178140 8.420146 8.184952 4.665797 9.058034 2.712276 2.155330 3.163459 3.401312 1.084525 3.861937 2.154719 3.403777 6.062238 5.990766 7.299172 7.193531 8.311590 8.270839 6.846365 6.418280 7.076412 8.202367 6.530887 8.644262 9.326221 8.416774 8.470033 2.539292 4.303031 0.000000 9.840638 11.047591 5.833916 5.833049 4.522553 5.821218 8.836176 8.326738 7.573227 8.947436 10.100071 9.171383 6.256730 9.806253 4.667702 3.392719 5.200467 3.873893 2.148694 3.382767 1.083942 2.147812 5.612266 5.748334 6.857857 7.095443 8.016666 8.125703 7.948967 7.846785 9.066050 9.918786 8.203637 10.193339 10.968318 10.290819 9.495410 4.762566 4.955792 2.480634 0.000000 8.947017 9.770405 6.104234 6.165528 2.586372 6.801429 8.777976 7.915916 7.396714 9.230958 9.972162 8.389715 6.397610 8.822416 5.397526 3.872577 6.096574 3.399285 3.409773 2.141826 2.167461 1.083433 3.762168 4.230621 4.856987 5.586669 6.072154 6.384852 7.593593 7.521044 9.578908 10.146799 8.564854 9.854055 10.799239 10.376665 8.649505 5.847058 4.281526 4.309902 2.496062 0.000000 5.116389 6.276994 4.551574 3.759328 2.692955 7.035992 5.742628 4.557933 4.616094 6.285864 7.005531 4.930525 4.052995 5.160242 4.691513 3.753123 5.978026 2.906048 4.315214 2.661585 4.173244 3.410774 2.155729 1.082972 3.406480 2.156253 3.876460 3.405691 4.084281 4.998889 6.954508 7.007580 5.652271 6.956220 7.620367 7.672374 5.456121 5.040963 3.023148 5.216200 5.010251 3.834293 0.000000 7.317189 6.599833 6.317620 6.945000 2.566379 7.937168 7.819407 6.688684 6.484646 8.966980 8.464899 6.256421 6.486814 6.485964 6.685694 5.748496 7.294936 4.367137 6.529489 3.833806 6.168693 4.909064 2.142308 3.400220 1.083834 3.873150 2.167023 3.411264 6.869454 6.084991 9.525954 9.711631 8.763932 7.854715 9.182776 9.113850 6.060396 7.577727 3.970529 7.599122 7.044206 4.960904 4.289788 0.000000 2.964131 4.239263 5.704383 4.631089 4.572452 8.729704 5.308652 3.826185 4.654955 5.992515 6.389092 3.653068 4.798746 3.283374 6.348211 5.821915 7.659394 4.941112 6.611882 4.943210 6.628797 5.853584 3.383053 2.141807 3.873083 1.083602 3.395341 2.153909 3.322103 5.080014 6.925850 6.386164 5.533610 6.295159 6.698039 7.306977 4.377336 6.645508 4.584542 7.433646 7.465278 6.188284 2.472501 4.956682 0.000000 6.008607 4.694073 7.209207 7.466236 4.513338 9.490871 7.515322 6.220092 6.523764 8.773192 7.969967 5.310975 6.991042 5.117764 7.954393 7.287979 8.745319 5.936873 8.247764 5.677412 8.053073 6.851853 3.385718 3.878001 2.146035 3.396121 1.084514 2.154682 6.451901 6.163842 9.516114 9.280563 8.697592 7.282869 8.438478 8.817936 5.114041 8.745059 5.274620 9.280930 8.974947 6.957278 4.960956 2.492351 4.295692 0.000000 3.698912 3.036214 6.947572 6.505103 5.252806 9.832652 6.319466 4.857508 5.686037 7.391711 6.930430 3.907993 6.270457 3.242523 7.814346 7.317996 8.899525 6.159945 8.281771 6.094997 8.236354 7.217026 3.865297 3.403039 3.402787 2.153812 2.154674 1.083228 4.848137 5.688172 8.311345 7.698301 7.244195 6.476760 7.168785 7.927196 4.164278 8.356025 5.519956 9.214228 9.146119 7.437510 4.299677 4.309613 2.484205 2.485805 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0095,-.2105,1.7542;4.8862,-.9651,-.9395;-1.7413,1.9545,-.6841;-.9017,1.8411,1.412;-2.3168,-3.0421,-.403;-4.6785,2.801,-1.9824;1.6457,3.0221,-.0811;1.8493,1.5527,.2266;.5752,2.0026,-.4875;1.4018,3.9529,1.0898;2.4093,3.6697,-1.2207;2.8196,.7288,-.5148;-.715,1.9209,.219;3.7603,-.0379,.0312;-3.0728,1.838,-.1494;-3.4481,.4015,.1989;-3.9569,2.3834,-1.1876;-2.6958,-.6582,-.2949;-4.5547,.1666,1.0175;-3.0384,-1.9588,.0698;-4.9058,-1.1424,1.3378;-4.1439,-2.2142,.8732;-.9294,-3.0104,-.3302;-.2562,-2.4158,.7374;-.2328,-3.6604,-1.3454;1.1354,-2.4736,.7761;1.1594,-3.7168,-1.2892;1.8486,-3.1228,-.2317;1.7057,1.2929,1.2688;.5096,1.8012,-1.5491;.7968,4.8098,.776;2.3607,4.3339,1.4544;.8947,3.4594,1.9187;2.5141,3.0152,-2.0876;3.4116,3.9547,-.8851;1.8918,4.5773,-1.5457;2.7838,.7531,-1.5981;-3.171,2.4684,.7391;-1.8398,-.4873,-.9342;-5.1331,.9994,1.4025;-5.7647,-1.3311,1.9714;-4.3873,-3.2371,1.1347;-.8089,-1.9154,1.5229;-.7845,-4.113,-2.1612;1.6603,-2.0119,1.6041;1.7041,-4.2225,-2.0789;2.9304,-3.1644,-.1932; 0.1989715 0.1161768 0.0840060 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= 746 RedAO= T EigKep= 1.06D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 8.15D-07 NBFU= 745 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= 755 754 754 755 755 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97134543889 -2050.97134544 1 2.043981476563e+03 -1.055868452645e+04 3.593536051382e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 14497 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 760000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.88D-14 1.00D-09 XBig12= 3.45D+02 5.19D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.88D-14 1.00D-09 XBig12= 5.61D+01 9.47D-01. 141 vectors produced by pass 2 Test12= 6.88D-14 1.00D-09 XBig12= 1.43D+00 9.64D-02. 141 vectors produced by pass 3 Test12= 6.88D-14 1.00D-09 XBig12= 7.98D-03 7.10D-03. 141 vectors produced by pass 4 Test12= 6.88D-14 1.00D-09 XBig12= 2.19D-05 3.30D-04. 134 vectors produced by pass 5 Test12= 6.88D-14 1.00D-09 XBig12= 3.74D-08 1.14D-05. 58 vectors produced by pass 6 Test12= 6.88D-14 1.00D-09 XBig12= 5.29D-11 3.56D-07. 3 vectors produced by pass 7 Test12= 6.88D-14 1.00D-09 XBig12= 7.08D-14 2.00D-08. 2 vectors produced by pass 8 Test12= 6.88D-14 1.00D-09 XBig12= 1.11D-16 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 902 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 398.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 461.595 -46.608 385.110 -18.271 10.244 348.367 491.789 -48.083 420.104 -13.841 13.867 424.098 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT155389.700S Wed Oct 9 06:04:12 2024 -101.57463 -101.57278 -19.19389 -19.17138 -19.13364 -14.33594 -10.32543 -10.29292 -10.28941 -10.24744 -10.24256 -10.23528 -10.21169 -10.20859 -10.20347 -10.20309 -10.20166 -10.18735 -10.18715 -10.18453 -10.18311 -10.17972 -10.17919 -10.17800 -10.17705 -10.17280 -10.16364 -10.16076 -9.48919 -9.48725 -7.25395 -7.25212 -7.24390 -7.24359 -7.24185 -7.24168 -1.13343 -1.08869 -1.04836 -0.93616 -0.92540 -0.89729 -0.88103 -0.86115 -0.84502 -0.81781 -0.77573 -0.77191 -0.75843 -0.75495 -0.74067 -0.73018 -0.69588 -0.67556 -0.64619 -0.62921 -0.61639 -0.60018 -0.59523 -0.57538 -0.56411 -0.55962 -0.53897 -0.52434 -0.51924 -0.50213 -0.49608 -0.49258 -0.48828 -0.48473 -0.47862 -0.46852 -0.45886 -0.44843 -0.44454 -0.44147 -0.43179 -0.42969 -0.41931 -0.41656 -0.41037 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2.61638 2.61928 2.62833 2.63407 2.63963 2.65233 2.65770 2.66461 2.67353 2.67369 2.68605 2.70598 2.71940 2.72143 2.72733 2.73206 2.74047 2.74102 2.74976 2.75749 2.76393 2.76651 2.77319 2.78041 2.78644 2.79026 2.80155 2.80442 2.80682 2.82136 2.83317 2.83762 2.84674 2.85289 2.85544 2.86484 2.86959 2.88298 2.89436 2.89704 2.90272 2.91570 2.92030 2.93181 2.94430 2.94763 2.95099 2.97436 2.98078 2.99889 3.00049 3.00504 3.03188 3.04567 3.05688 3.06892 3.07182 3.09263 3.09855 3.11210 3.11531 3.11995 3.13505 3.15915 3.16551 3.17272 3.18991 3.19798 3.20448 3.21129 3.21713 3.23538 3.25721 3.28374 3.29979 3.34304 3.35601 3.37080 3.37837 3.38096 3.39871 3.42186 3.45937 3.47799 3.52893 3.55006 3.56258 3.58161 3.61475 3.62352 3.64586 3.65022 3.66855 3.69945 3.70530 3.72889 3.78833 3.80423 3.82905 3.83886 3.85739 3.88547 3.95718 3.97174 4.00092 4.01346 4.02453 4.04014 4.06789 4.10662 4.13880 4.16029 4.16653 4.17974 4.18402 4.22995 4.24669 4.31170 4.32131 4.53289 4.55606 4.61995 4.84570 4.85148 5.10757 5.14085 5.16289 5.29631 5.42166 5.44304 5.66341 5.87625 5.89601 9.77697 9.81022 23.53624 23.59272 23.62341 23.76168 23.79747 23.86448 23.88025 23.94625 23.96261 23.96465 23.96930 23.98161 23.99281 24.00850 24.07153 24.07708 24.09090 24.10245 24.18233 24.19202 24.19768 24.35205 25.93755 25.96358 26.00930 26.11434 26.62873 26.69532 35.87898 49.92824 49.98497 50.02123 215.77302 215.80902 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 47 Cl Cl O O O N C 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 0.135087 0.287388 0.184223 -0.223790 -0.013364 -0.338457 0.399091 0.247557 0.146905 -0.577530 -0.509322 -0.931624 -1.112505 -0.035577 0.895015 1.008667 -0.455564 0.369235 -0.307885 -1.164572 -0.267896 -0.148178 -0.663412 0.372053 -0.169710 0.342973 -0.426896 -0.348985 0.187774 0.197294 0.161811 0.164838 0.160672 0.152513 0.164968 0.168086 0.196422 0.254940 0.183358 0.159290 0.169838 0.164602 0.177799 0.160218 0.162757 0.163563 0.156332 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C 0.135087 0.287388 0.184223 -0.223790 -0.013364 -0.338457 0.399091 0.435331 0.344199 -0.090210 -0.023754 -0.735202 -1.112505 -0.035577 1.149955 1.008667 -0.455564 0.552593 -0.148595 -1.164572 -0.098058 0.016424 -0.663412 0.549852 -0.009492 0.505731 -0.263333 -0.192653 0.00000 9.56940447e-01 5.95768133e-01 4.74096627e-01 4.61595277e+02 -4.66083448e+01 3.85110358e+02 -1.82709456e+01 1.02441941e+01 3.48366743e+02 -7.7910 -0.0016 -0.0011 -0.0006 5.3844 7.4798 14.6282 22.6931 22.7459 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.6396 22.5042 22.7020 35.4747 38.4830 43.0827 64.1033 66.3699 74.7878 80.0093 95.3666 106.7374 142.2211 157.4959 175.5214 197.0160 205.7388 227.2507 232.5894 237.9591 256.0422 266.5314 284.1402 314.3349 321.2634 329.6820 351.8578 377.9878 389.2112 404.4258 425.0936 431.7435 436.2990 468.4405 469.3561 482.7914 497.1591 540.0679 556.4203 582.6287 599.0593 627.6689 637.1167 644.3968 663.7067 671.4761 705.4283 711.9047 744.4742 759.7559 766.1072 788.9464 803.3387 826.0940 841.8488 845.1913 856.2338 898.2512 910.7652 918.5441 925.5833 941.4074 960.1463 967.8699 982.9358 989.9095 992.5200 996.4712 1008.6814 1011.9699 1014.2288 1015.7338 1019.8565 1042.8981 1050.1633 1072.6809 1101.6715 1103.1939 1107.4452 1128.5987 1158.3816 1167.7412 1170.4091 1179.6717 1185.1520 1190.3437 1217.1812 1249.7991 1251.7280 1294.5697 1312.5400 1319.5927 1320.6401 1330.0356 1347.1671 1348.7435 1355.0869 1387.0529 1415.3965 1424.2097 1453.9628 1467.1319 1477.4370 1482.8613 1483.4070 1495.7405 1502.7659 1511.0523 1516.6837 1623.0227 1625.5285 1639.6665 1641.0414 1675.6028 1745.8130 2358.5254 3022.7552 3026.6646 3065.3214 3078.4289 3082.8661 3110.0376 3124.3870 3164.8655 3170.9444 3174.0683 3178.7027 3181.7901 3186.8565 3189.4558 3189.6953 3194.9043 3199.3820 3201.8947 3206.0353 6.5085 5.4437 7.4090 6.8097 5.3723 6.6059 6.8744 7.4166 7.2431 5.6525 8.8867 8.6853 3.8179 3.2196 4.0762 2.2779 6.3325 1.9052 3.9110 1.9401 4.5627 3.3707 4.5116 6.2321 5.1621 5.2857 3.7919 6.1707 4.0875 3.6706 2.9910 5.4029 4.2790 4.1058 4.3903 4.5934 3.3847 3.4651 4.7832 7.7472 7.0465 6.1771 6.1484 6.3793 4.5724 5.5698 2.2322 1.9008 5.1400 3.3522 3.7331 2.6336 1.7470 6.1243 1.4249 2.9629 5.0563 1.5139 1.5925 1.4350 1.5636 3.2547 3.1763 4.9211 1.4508 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Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7516,-.2536,2.2493;-5.0022,.453,-.3062;1.8743,-1.7606,-.8785;1.2721,-1.7732,1.3007;1.9652,3.2629,-.5156;4.7151,-2.2715,-2.5209;-1.2952,-3.1877,.0669;-1.6112,-1.7534,.4387;-.3876,-2.0545,-.4261;-.8256,-4.1085,1.1751;-2.1137,-3.8911,-.999;-2.7386,-1.0225,-.165;.9596,-1.8509,.1342;-3.6842,-.3684,.5049;3.2392,-1.5149,-.4925;3.5031,-.0534,-.1459;4.0501,-1.9461,-1.6385;2.5953,.9303,-.521;4.6662,.2814,.5508;2.8428,2.2529,-.1586;4.9161,1.614,.8684;4.0008,2.6083,.5237;.6057,3.0848,-.2893;.1229,2.404,.8286;-.2649,3.6764,-1.2008;-1.2538,2.3151,1.0241;-1.64,3.5856,-.988;-2.1398,2.9039,.1218;-1.3769,-1.4986,1.4656;-.4644,-1.8285,-1.4819;-.1761,-4.8916,.7706;-1.6928,-4.5944,1.6331;-.2803,-3.5795,1.9565;-2.3829,-3.2358,-1.8291;-3.0368,-4.2855,-.5623;-1.5467,-4.7336,-1.4064;-2.8244,-1.0235,-1.2458;3.5018,-2.1473,.3605;1.6939,.6821,-1.0656;5.3666,-.493,.844;5.8179,1.8803,1.4076;4.1668,3.6462,.7866;.8097,1.9504,1.5323;.1411,4.1987,-2.0593;-1.6311,1.7863,1.8914;-2.3199,4.0455,-1.6967;-3.2087,2.8313,.2819; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cypermethrin-beta CONF5 octanol 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 47 35 35 16 16 16 14 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2870.2524627474 47 47 47 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 -0.0575250113 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931506 0.000000 6.610941 7.246641 0.000000 5.333494 6.848682 2.260878 0.000000 7.259007 7.515635 5.037485 5.398356 0.000000 9.925314 10.332197 3.320977 5.167927 6.497186 0.000000 4.405165 5.209218 3.602182 3.180194 7.251224 6.607546 0.000000 3.179403 4.113594 3.726100 3.009445 6.234194 7.003596 1.515058 0.000000 4.660185 5.253261 2.325336 2.411496 5.815459 5.520244 1.533208 1.528335 0.000000 4.957338 6.359680 4.125451 3.141602 8.061377 6.909049 1.515434 2.589631 2.640923 0.000000 5.144507 5.262648 4.522985 4.608418 8.249378 7.181327 1.516913 2.624816 2.584705 2.536391 0.000000 2.728795 2.705703 4.725762 4.335624 6.372950 7.916338 2.612538 1.472995 2.580810 3.870277 3.052077 0.000000 5.405569 6.406595 1.367557 1.210171 5.252090 4.618469 2.622124 2.590617 1.473162 3.060656 3.858975 3.801635 0.000000 1.749450 1.752049 5.894833 5.212628 6.792997 9.128321 3.721241 2.493945 3.818043 4.754890 4.139815 1.330722 4.888760 0.000000 7.614411 8.475126 1.439550 2.674289 4.944815 2.620167 4.865344 4.944745 3.667315 5.102011 5.878448 6.006994 2.387918 7.088218 0.000000 7.642522 8.521910 2.470732 3.166700 3.674230 3.468395 5.735229 5.421104 4.384172 6.076773 6.855999 6.316591 3.127134 7.223643 1.525055 0.000000 8.879541 9.459137 2.312207 4.048012 5.722032 1.151841 5.746495 6.033475 4.601645 6.030388 6.494954 7.007942 3.564101 8.179448 1.468636 2.471729 0.000000 7.025667 7.615538 2.808740 3.518371 2.416206 4.329545 5.695601 5.081192 4.220954 6.322179 6.756472 5.691357 3.292417 6.494012 2.528747 1.390191 3.411603 0.000000 8.604093 9.707808 3.742667 4.037828 4.161929 3.994410 6.914248 6.599921 5.652598 7.058434 8.110417 7.552758 4.296424 8.375793 2.520240 1.396469 3.183467 2.420402 0.000000 7.454310 8.050179 4.191063 4.561420 1.384797 5.436633 6.839154 6.020425 5.390864 7.463518 7.938682 6.471552 4.524745 7.064969 3.803315 2.399047 4.612990 1.393510 2.777550 0.000000 8.973485 10.054832 4.867473 4.993890 3.652653 5.159971 7.891658 7.357275 6.577456 8.112236 9.122025 8.161731 5.310208 8.833309 3.801855 2.409441 4.439469 2.789952 1.392507 2.400300 0.000000 8.442079 9.294547 5.057272 5.219937 2.377454 5.795918 7.864479 7.108217 6.473230 8.296677 9.052562 7.686207 5.411583 8.241454 4.314354 2.789401 5.041842 2.425386 2.420289 1.390269 1.394685 0.000000 6.047849 6.194805 5.043285 5.154885 1.389663 7.110363 6.563902 5.371510 5.236272 7.479146 7.520837 5.298162 4.966440 5.564139 5.304126 4.273644 6.244522 2.941758 5.005212 2.390308 4.699233 3.523470 0.000000 4.908455 5.600020 4.829659 4.358056 2.436989 7.359908 5.818754 4.521364 4.659753 6.590332 6.926115 4.573451 4.391594 4.720705 5.178261 4.291224 6.358699 3.179018 5.022373 2.897461 4.858036 3.895299 1.395163 0.000000 6.285367 5.799385 5.851578 6.190147 2.369363 7.868943 7.055790 5.829493 5.784362 8.158691 7.792707 5.410364 5.816509 5.564366 6.303128 5.405747 7.100895 4.022878 6.237719 3.573520 5.947886 4.723452 1.392364 2.426489 0.000000 3.786634 4.391741 5.478670 4.813581 3.692027 8.320538 5.585541 4.125850 4.684734 6.439614 6.584037 3.841652 4.800616 3.657567 6.095520 5.441206 7.306034 4.372690 6.277399 4.264315 6.211506 5.286524 2.403203 1.393296 2.789499 0.000000 5.447827 4.645718 6.398767 6.514209 3.650306 8.777404 6.863620 5.526389 5.804785 8.033786 7.491762 4.808239 6.129594 4.694917 7.075782 6.356339 7.962400 5.020571 7.283741 4.749630 7.093306 5.921049 2.404575 2.793498 1.394430 2.410745 0.000000 4.134513 3.792531 6.234727 5.908168 4.169747 8.986630 6.150143 4.697899 5.287434 7.211860 6.886949 3.982189 5.675779 3.638719 6.988360 6.376565 8.058340 5.170107 7.306394 5.032786 7.211594 6.160898 2.782070 2.422650 2.421077 1.394946 1.395066 0.000000 2.793440 4.482271 4.016663 2.668265 6.145524 7.321359 2.194536 1.083658 2.205946 2.683254 3.513043 2.177152 2.712199 2.742983 5.014251 5.338569 6.268043 5.062132 6.365884 5.875196 7.046034 6.831848 5.293267 4.229121 5.926814 3.841139 5.651425 4.665854 0.000000 5.216099 5.213345 2.416267 3.280467 5.723591 5.301259 2.221844 2.238233 1.082536 3.519820 2.684751 2.748778 2.154064 4.055416 3.846300 4.547252 4.518788 4.230417 5.908203 5.417269 6.806212 6.606520 5.167963 4.857680 5.515621 4.906322 5.562197 5.270152 3.103131 0.000000 6.040000 7.281184 4.089828 3.478899 8.528581 6.451588 2.156582 3.466750 3.086379 1.094892 2.808306 4.734123 3.307743 5.730331 4.966086 6.146974 5.686922 6.576060 7.089210 7.811658 8.262160 8.588194 8.084467 7.301978 8.792336 7.291242 8.780603 8.065220 3.665718 3.813135 0.000000 4.843603 6.339501 5.202092 4.106029 8.929447 7.981978 2.142369 3.082934 3.520547 1.094389 2.756774 4.133439 4.099822 4.805965 6.190739 7.126171 7.120207 7.317806 8.085847 8.406353 9.099731 9.248041 8.243109 7.274666 8.858629 6.950109 8.589813 7.662133 3.116327 4.343096 1.769874 0.000000 4.816355 6.608907 3.998495 2.470385 7.614034 6.834657 2.180408 2.722145 2.830887 1.089847 3.491944 4.133146 2.801213 4.899504 4.758922 5.582852 5.860472 5.894633 6.430484 6.945882 7.426931 7.659688 7.088228 6.102263 7.913137 6.046797 7.865006 6.989956 2.402881 3.863069 1.771690 1.769028 0.000000 5.234547 4.773678 4.604714 5.029269 7.928793 7.196515 2.186402 2.817134 2.710193 3.494580 1.091301 2.791872 4.116376 3.919609 6.029572 6.899744 6.563777 6.621989 8.229492 7.760483 9.169102 8.968932 7.159158 6.719368 7.256692 6.342575 6.913160 6.446867 3.858129 2.404521 3.790756 3.782699 4.343972 0.000000 4.967132 5.136392 5.531168 5.324354 9.055511 8.245260 2.152773 3.073470 3.466142 2.817666 1.094732 3.300626 4.731140 4.111204 6.860700 7.800972 7.540261 7.676458 9.023980 8.802518 10.004986 9.911254 8.225871 7.527816 8.454803 7.018831 8.005474 7.277447 3.825525 3.674247 3.213612 2.592602 3.800152 1.770401 0.000000 6.188395 6.328676 4.562992 4.902887 8.779114 6.820171 2.150354 3.505816 3.079326 2.752334 1.094153 4.090730 4.118910 5.222752 5.839573 6.999636 6.256921 7.072574 8.220838 8.344900 9.339994 9.402406 8.185920 7.663461 8.509626 7.461734 8.330283 7.811509 4.329304 3.101150 2.577409 3.046239 3.774310 1.766670 1.770196 0.000000 3.697049 2.793903 4.770328 4.881372 6.469002 7.747760 2.957253 2.200471 2.770020 4.401494 2.964665 1.084161 4.111849 2.057543 6.129936 6.495307 6.947265 5.806599 7.812803 6.635861 8.446406 7.931304 5.436855 4.973684 5.351876 4.331923 4.765891 4.214745 3.110100 2.504636 5.103078 4.724359 4.822930 2.330133 3.339614 3.927216 0.000000 7.730810 8.917640 2.081695 2.448601 5.692030 3.128917 4.917291 5.128791 3.969242 4.820451 6.035153 6.362748 2.569455 7.404350 1.093864 2.154247 2.082609 3.327261 2.700124 4.479481 4.050360 4.784496 6.015367 5.687756 7.109207 6.555050 7.818083 7.576274 5.044196 4.384903 4.607254 5.881423 4.347765 6.372522 6.940972 5.941318 6.623012 0.000000 6.443406 6.742906 2.456550 3.435982 2.652687 4.468757 5.019217 4.372454 3.497281 5.858245 5.951198 4.833637 2.897343 5.700377 2.746507 2.158777 3.575971 1.082018 3.407030 2.147121 3.871863 3.399717 2.749467 3.003469 3.580576 3.965088 4.421623 4.587344 4.537882 3.336869 6.159161 6.825954 5.585032 5.705565 6.878258 6.320466 4.832890 3.648015 0.000000 9.228967 10.475193 4.095131 4.314273 5.246362 3.861366 7.228051 7.102324 6.096101 7.178140 8.420146 8.184952 4.665797 9.058034 2.712276 2.155330 3.163459 3.401312 1.084525 3.861937 2.154719 3.403777 6.062238 5.990766 7.299172 7.193531 8.311590 8.270839 6.846365 6.418280 7.076412 8.202367 6.530887 8.644262 9.326221 8.416774 8.470033 2.539292 4.303031 0.000000 9.840638 11.047591 5.833916 5.833049 4.522553 5.821218 8.836176 8.326738 7.573227 8.947436 10.100071 9.171383 6.256730 9.806253 4.667702 3.392719 5.200467 3.873893 2.148694 3.382767 1.083942 2.147812 5.612266 5.748334 6.857857 7.095443 8.016666 8.125703 7.948967 7.846785 9.066050 9.918786 8.203637 10.193339 10.968318 10.290819 9.495410 4.762566 4.955792 2.480634 0.000000 8.947017 9.770405 6.104234 6.165528 2.586372 6.801429 8.777976 7.915916 7.396714 9.230958 9.972162 8.389715 6.397610 8.822416 5.397526 3.872577 6.096574 3.399285 3.409773 2.141826 2.167461 1.083433 3.762168 4.230621 4.856987 5.586669 6.072154 6.384852 7.593593 7.521044 9.578908 10.146799 8.564854 9.854055 10.799239 10.376665 8.649505 5.847058 4.281526 4.309902 2.496062 0.000000 5.116389 6.276994 4.551574 3.759328 2.692955 7.035992 5.742628 4.557933 4.616094 6.285864 7.005531 4.930525 4.052995 5.160242 4.691513 3.753123 5.978026 2.906048 4.315214 2.661585 4.173244 3.410774 2.155729 1.082972 3.406480 2.156253 3.876460 3.405691 4.084281 4.998889 6.954508 7.007580 5.652271 6.956220 7.620367 7.672374 5.456121 5.040963 3.023148 5.216200 5.010251 3.834293 0.000000 7.317189 6.599833 6.317620 6.945000 2.566379 7.937168 7.819407 6.688684 6.484646 8.966980 8.464899 6.256421 6.486814 6.485964 6.685694 5.748496 7.294936 4.367137 6.529489 3.833806 6.168693 4.909064 2.142308 3.400220 1.083834 3.873150 2.167023 3.411264 6.869454 6.084991 9.525954 9.711631 8.763932 7.854715 9.182776 9.113850 6.060396 7.577727 3.970529 7.599122 7.044206 4.960904 4.289788 0.000000 2.964131 4.239263 5.704383 4.631089 4.572452 8.729704 5.308652 3.826185 4.654955 5.992515 6.389092 3.653068 4.798746 3.283374 6.348211 5.821915 7.659394 4.941112 6.611882 4.943210 6.628797 5.853584 3.383053 2.141807 3.873083 1.083602 3.395341 2.153909 3.322103 5.080014 6.925850 6.386164 5.533610 6.295159 6.698039 7.306977 4.377336 6.645508 4.584542 7.433646 7.465278 6.188284 2.472501 4.956682 0.000000 6.008607 4.694073 7.209207 7.466236 4.513338 9.490871 7.515322 6.220092 6.523764 8.773192 7.969967 5.310975 6.991042 5.117764 7.954393 7.287979 8.745319 5.936873 8.247764 5.677412 8.053073 6.851853 3.385718 3.878001 2.146035 3.396121 1.084514 2.154682 6.451901 6.163842 9.516114 9.280563 8.697592 7.282869 8.438478 8.817936 5.114041 8.745059 5.274620 9.280930 8.974947 6.957278 4.960956 2.492351 4.295692 0.000000 3.698912 3.036214 6.947572 6.505103 5.252806 9.832652 6.319466 4.857508 5.686037 7.391711 6.930430 3.907993 6.270457 3.242523 7.814346 7.317996 8.899525 6.159945 8.281771 6.094997 8.236354 7.217026 3.865297 3.403039 3.402787 2.153812 2.154674 1.083228 4.848137 5.688172 8.311345 7.698301 7.244195 6.476760 7.168785 7.927196 4.164278 8.356025 5.519956 9.214228 9.146119 7.437510 4.299677 4.309613 2.484205 2.485805 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0095,-.2105,1.7542;4.8862,-.9651,-.9395;-1.7413,1.9545,-.6841;-.9017,1.8411,1.412;-2.3168,-3.0421,-.403;-4.6785,2.801,-1.9824;1.6457,3.0221,-.0811;1.8493,1.5527,.2266;.5752,2.0026,-.4875;1.4018,3.9529,1.0898;2.4093,3.6697,-1.2207;2.8196,.7288,-.5148;-.715,1.9209,.219;3.7603,-.0379,.0312;-3.0728,1.838,-.1494;-3.4481,.4015,.1989;-3.9569,2.3834,-1.1876;-2.6958,-.6582,-.2949;-4.5547,.1666,1.0175;-3.0384,-1.9588,.0698;-4.9058,-1.1424,1.3378;-4.1439,-2.2142,.8732;-.9294,-3.0104,-.3302;-.2562,-2.4158,.7374;-.2328,-3.6604,-1.3454;1.1354,-2.4736,.7761;1.1594,-3.7168,-1.2892;1.8486,-3.1228,-.2317;1.7057,1.2929,1.2688;.5096,1.8012,-1.5491;.7968,4.8098,.776;2.3607,4.3339,1.4544;.8947,3.4594,1.9187;2.5141,3.0152,-2.0876;3.4116,3.9547,-.8851;1.8918,4.5773,-1.5457;2.7838,.7531,-1.5981;-3.171,2.4684,.7391;-1.8398,-.4873,-.9342;-5.1331,.9994,1.4025;-5.7647,-1.3311,1.9714;-4.3873,-3.2371,1.1347;-.8089,-1.9154,1.5229;-.7845,-4.113,-2.1612;1.6603,-2.0119,1.6041;1.7041,-4.2225,-2.0789;2.9304,-3.1644,-.1932; 0.1989715 0.1161768 0.0840060 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= 746 RedAO= T EigKep= 1.06D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 8.15D-07 NBFU= 745 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= 755 754 754 755 755 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97134543885 -2050.97134543864 0.000000000206 -2050.97134544 2 2.043981476781e+03 -1.055868452624e+04 3.593536050957e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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. PT1978.300S Wed Oct 9 06:12:42 2024 -101.57463 -101.57278 -19.19389 -19.17138 -19.13364 -14.33594 -10.32543 -10.29292 -10.28941 -10.24744 -10.24256 -10.23528 -10.21169 -10.20859 -10.20347 -10.20309 -10.20166 -10.18735 -10.18715 -10.18453 -10.18311 -10.17972 -10.17919 -10.17800 -10.17705 -10.17280 -10.16364 -10.16076 -9.48919 -9.48725 -7.25395 -7.25212 -7.24390 -7.24359 -7.24185 -7.24168 -1.13343 -1.08869 -1.04836 -0.93616 -0.92540 -0.89729 -0.88103 -0.86115 -0.84502 -0.81781 -0.77573 -0.77191 -0.75843 -0.75495 -0.74067 -0.73018 -0.69588 -0.67556 -0.64619 -0.62921 -0.61639 -0.60018 -0.59523 -0.57538 -0.56411 -0.55962 -0.53897 -0.52434 -0.51924 -0.50213 -0.49608 -0.49258 -0.48828 -0.48473 -0.47862 -0.46852 -0.45886 -0.44843 -0.44454 -0.44147 -0.43179 -0.42969 -0.41931 -0.41656 -0.41037 -0.40716 -0.40391 -0.39928 -0.39509 -0.38667 -0.38523 -0.38163 -0.37550 -0.37344 -0.36690 -0.36545 -0.35979 -0.35696 -0.35108 -0.34858 -0.33920 -0.33556 -0.33217 -0.32783 -0.32333 -0.30806 -0.29407 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1.70189 1.71241 1.72011 1.72569 1.72804 1.73861 1.74631 1.75356 1.75978 1.76344 1.76504 1.77225 1.77636 1.78995 1.79438 1.80783 1.81187 1.81837 1.83228 1.84912 1.85196 1.85618 1.86890 1.87272 1.88686 1.89569 1.90360 1.90911 1.91240 1.92432 1.92946 1.93265 1.94140 1.94751 1.95247 1.95872 1.97397 1.97866 1.98329 1.98735 1.99501 2.00075 2.00940 2.01176 2.02081 2.02670 2.03039 2.03201 2.04526 2.05506 2.06341 2.07713 2.08250 2.09058 2.09329 2.09905 2.10830 2.11773 2.11940 2.12375 2.14127 2.15554 2.17486 2.19119 2.20112 2.20526 2.23439 2.23822 2.25065 2.26679 2.28105 2.28130 2.30189 2.31643 2.32895 2.33606 2.34149 2.34895 2.35936 2.36495 2.38912 2.40061 2.40867 2.41782 2.42336 2.44597 2.44944 2.45747 2.47711 2.48816 2.49228 2.50065 2.51066 2.51805 2.52713 2.53177 2.55173 2.56439 2.57653 2.59318 2.61638 2.61928 2.62833 2.63407 2.63963 2.65233 2.65770 2.66461 2.67353 2.67369 2.68605 2.70598 2.71940 2.72143 2.72733 2.73206 2.74047 2.74102 2.74976 2.75749 2.76393 2.76651 2.77319 2.78041 2.78644 2.79026 2.80155 2.80442 2.80682 2.82136 2.83317 2.83762 2.84674 2.85289 2.85544 2.86484 2.86959 2.88298 2.89436 2.89704 2.90272 2.91570 2.92030 2.93181 2.94430 2.94763 2.95099 2.97436 2.98078 2.99889 3.00049 3.00504 3.03188 3.04567 3.05688 3.06892 3.07182 3.09263 3.09855 3.11210 3.11531 3.11995 3.13505 3.15915 3.16551 3.17272 3.18991 3.19798 3.20448 3.21129 3.21713 3.23538 3.25721 3.28374 3.29979 3.34304 3.35601 3.37080 3.37837 3.38096 3.39871 3.42186 3.45937 3.47799 3.52893 3.55006 3.56258 3.58161 3.61475 3.62352 3.64586 3.65022 3.66855 3.69945 3.70530 3.72889 3.78833 3.80423 3.82905 3.83886 3.85739 3.88547 3.95718 3.97174 4.00092 4.01346 4.02453 4.04014 4.06789 4.10662 4.13880 4.16029 4.16653 4.17974 4.18402 4.22995 4.24669 4.31170 4.32131 4.53289 4.55606 4.61995 4.84570 4.85148 5.10757 5.14085 5.16289 5.29631 5.42166 5.44304 5.66341 5.87625 5.89601 9.77697 9.81022 23.53624 23.59272 23.62341 23.76168 23.79747 23.86448 23.88025 23.94625 23.96261 23.96465 23.96930 23.98161 23.99281 24.00850 24.07153 24.07708 24.09090 24.10245 24.18233 24.19202 24.19768 24.35205 25.93755 25.96358 26.00930 26.11434 26.62873 26.69532 35.87898 49.92824 49.98497 50.02123 215.77302 215.80902 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 47 Cl Cl O O O N C 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 0.135087 0.287388 0.184223 -0.223790 -0.013364 -0.338457 0.399091 0.247557 0.146905 -0.577530 -0.509322 -0.931624 -1.112505 -0.035577 0.895015 1.008667 -0.455564 0.369235 -0.307885 -1.164572 -0.267896 -0.148178 -0.663412 0.372053 -0.169710 0.342973 -0.426896 -0.348985 0.187774 0.197294 0.161811 0.164838 0.160672 0.152513 0.164968 0.168086 0.196422 0.254940 0.183358 0.159290 0.169838 0.164602 0.177799 0.160218 0.162757 0.163563 0.156332 -0.00000 2.4323 1.5143 1.2050 3.1083 -193.4755 -178.2930 -182.2290 16.6933 -25.8865 7.3291 -8.8097 6.3729 2.4368 16.6933 -25.8865 7.3291 27.5209 41.2516 11.1333 70.7454 -59.5491 117.4708 51.2084 -35.7832 11.2102 -34.4706 -10548.4197 -5882.8024 -1346.1720 431.7968 -705.6826 165.3251 179.1665 -81.5810 75.4732 -2757.7908 -1996.8482 -1210.7841 204.5694 -217.2525 121.0723 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Cypermethrin-beta CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9713454 RMSD=2.986e-09 Dipole=-0.8308102,-0.7010779,0.5600778 Quadrupole=-4.3609202,7.319626,-2.9587058,10.1629448,20.5985444,-4.4935021 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.7516022454 -0.253631861 2.2493065676 0 -5.0021988586 0.4530253299 -0.3061519681 0 1.8742814409 -1.7606354693 -0.8784587489 0 1.2720576438 -1.7732207135 1.300701297 0 1.9652471113 3.2629383775 -0.5155703946 0 4.7151056215 -2.2715344937 -2.5208916436 0 -1.2951809781 -3.1876866607 0.0669233088 0 -1.6112318089 -1.7533653209 0.4387212834 0 -0.3876061321 -2.0545457116 -0.4260550137 0 -0.825635563 -4.108510796 1.1751421576 0 -2.1136739906 -3.8911456438 -0.9990222401 0 -2.7386384171 -1.0225116825 -0.1650357814 0 0.9595716982 -1.8508595584 0.1341509525 0 -3.6842296143 -0.3684259353 0.5049276599 0 3.2391788512 -1.5149018828 -0.4924877132 0 3.5031394999 -0.0534091104 -0.1458508793 0 4.0501123683 -1.9460924345 -1.6385038818 0 2.5953282402 0.9303392282 -0.5210153406 0 4.6661891267 0.2814270517 0.5508031791 0 2.8427954568 2.2529324434 -0.1585547084 0 4.9160733198 1.6139959546 0.868439938 0 4.0008384179 2.6083072454 0.5237148855 0 0.6057387634 3.0848239985 -0.289348884 0 0.1228673454 2.4039943003 0.8285896924 0 -0.2648571797 3.6763790114 -1.2008325923 0 -1.2537782659 2.3150781423 1.0240718479 0 -1.6399516468 3.5856154314 -0.9879657405 0 -2.1398261246 2.9039321219 0.1218282391 0 -1.3769109193 -1.4986115473 1.4656137329 0 -0.4644295758 -1.8284576549 -1.481927783 0 -0.1761318812 -4.8916293797 0.7705950216 0 -1.6927580179 -4.5943634845 1.6331095189 0 -0.280313082 -3.5795483633 1.9565434917 0 -2.3828786171 -3.2358439928 -1.82911105 0 -3.0367937649 -4.285550468 -0.5622913992 0 -1.5467489468 -4.7336282561 -1.406439851 0 -2.8244179562 -1.023536186 -1.2457970272 0 3.5018105204 -2.1472945586 0.3605319628 0 1.6938861122 0.6821253795 -1.0655843727 0 5.3666000577 -0.4929547255 0.84397924 0 5.8179384424 1.8802708447 1.4075750703 0 4.166797197 3.646180143 0.786591178 0 0.8097316134 1.9503723672 1.532346215 0 0.1411310172 4.1987321386 -2.0593294543 0 -1.6310525885 1.7862778912 1.8913827865 0 -2.3199311459 4.045548908 -1.696667939 0 -3.2086899713 2.8312755148 0.2819367564 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7516,-.2536,2.2493;-5.0022,.453,-.3062;1.8743,-1.7606,-.8785;1.2721,-1.7732,1.3007;1.9652,3.2629,-.5156;4.7151,-2.2715,-2.5209;-1.2952,-3.1877,.0669;-1.6112,-1.7534,.4387;-.3876,-2.0545,-.4261;-.8256,-4.1085,1.1751;-2.1137,-3.8911,-.999;-2.7386,-1.0225,-.165;.9596,-1.8509,.1342;-3.6842,-.3684,.5049;3.2392,-1.5149,-.4925;3.5031,-.0534,-.1459;4.0501,-1.9461,-1.6385;2.5953,.9303,-.521;4.6662,.2814,.5508;2.8428,2.2529,-.1586;4.9161,1.614,.8684;4.0008,2.6083,.5237;.6057,3.0848,-.2893;.1229,2.404,.8286;-.2649,3.6764,-1.2008;-1.2538,2.3151,1.0241;-1.64,3.5856,-.988;-2.1398,2.9039,.1218;-1.3769,-1.4986,1.4656;-.4644,-1.8285,-1.4819;-.1761,-4.8916,.7706;-1.6928,-4.5944,1.6331;-.2803,-3.5795,1.9565;-2.3829,-3.2358,-1.8291;-3.0368,-4.2855,-.5623;-1.5467,-4.7336,-1.4064;-2.8244,-1.0235,-1.2458;3.5018,-2.1473,.3605;1.6939,.6821,-1.0656;5.3666,-.493,.844;5.8179,1.8803,1.4076;4.1668,3.6462,.7866;.8097,1.9504,1.5323;.1411,4.1987,-2.0593;-1.6311,1.7863,1.8914;-2.3199,4.0455,-1.6967;-3.2087,2.8313,.2819; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 Cypermethrin-beta CONF5 octanol 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 47 35 35 16 16 16 14 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2870.2524627474 47 47 47 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 -0.0575250113 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931506 0.000000 6.610941 7.246641 0.000000 5.333494 6.848682 2.260878 0.000000 7.259007 7.515635 5.037485 5.398356 0.000000 9.925314 10.332197 3.320977 5.167927 6.497186 0.000000 4.405165 5.209218 3.602182 3.180194 7.251224 6.607546 0.000000 3.179403 4.113594 3.726100 3.009445 6.234194 7.003596 1.515058 0.000000 4.660185 5.253261 2.325336 2.411496 5.815459 5.520244 1.533208 1.528335 0.000000 4.957338 6.359680 4.125451 3.141602 8.061377 6.909049 1.515434 2.589631 2.640923 0.000000 5.144507 5.262648 4.522985 4.608418 8.249378 7.181327 1.516913 2.624816 2.584705 2.536391 0.000000 2.728795 2.705703 4.725762 4.335624 6.372950 7.916338 2.612538 1.472995 2.580810 3.870277 3.052077 0.000000 5.405569 6.406595 1.367557 1.210171 5.252090 4.618469 2.622124 2.590617 1.473162 3.060656 3.858975 3.801635 0.000000 1.749450 1.752049 5.894833 5.212628 6.792997 9.128321 3.721241 2.493945 3.818043 4.754890 4.139815 1.330722 4.888760 0.000000 7.614411 8.475126 1.439550 2.674289 4.944815 2.620167 4.865344 4.944745 3.667315 5.102011 5.878448 6.006994 2.387918 7.088218 0.000000 7.642522 8.521910 2.470732 3.166700 3.674230 3.468395 5.735229 5.421104 4.384172 6.076773 6.855999 6.316591 3.127134 7.223643 1.525055 0.000000 8.879541 9.459137 2.312207 4.048012 5.722032 1.151841 5.746495 6.033475 4.601645 6.030388 6.494954 7.007942 3.564101 8.179448 1.468636 2.471729 0.000000 7.025667 7.615538 2.808740 3.518371 2.416206 4.329545 5.695601 5.081192 4.220954 6.322179 6.756472 5.691357 3.292417 6.494012 2.528747 1.390191 3.411603 0.000000 8.604093 9.707808 3.742667 4.037828 4.161929 3.994410 6.914248 6.599921 5.652598 7.058434 8.110417 7.552758 4.296424 8.375793 2.520240 1.396469 3.183467 2.420402 0.000000 7.454310 8.050179 4.191063 4.561420 1.384797 5.436633 6.839154 6.020425 5.390864 7.463518 7.938682 6.471552 4.524745 7.064969 3.803315 2.399047 4.612990 1.393510 2.777550 0.000000 8.973485 10.054832 4.867473 4.993890 3.652653 5.159971 7.891658 7.357275 6.577456 8.112236 9.122025 8.161731 5.310208 8.833309 3.801855 2.409441 4.439469 2.789952 1.392507 2.400300 0.000000 8.442079 9.294547 5.057272 5.219937 2.377454 5.795918 7.864479 7.108217 6.473230 8.296677 9.052562 7.686207 5.411583 8.241454 4.314354 2.789401 5.041842 2.425386 2.420289 1.390269 1.394685 0.000000 6.047849 6.194805 5.043285 5.154885 1.389663 7.110363 6.563902 5.371510 5.236272 7.479146 7.520837 5.298162 4.966440 5.564139 5.304126 4.273644 6.244522 2.941758 5.005212 2.390308 4.699233 3.523470 0.000000 4.908455 5.600020 4.829659 4.358056 2.436989 7.359908 5.818754 4.521364 4.659753 6.590332 6.926115 4.573451 4.391594 4.720705 5.178261 4.291224 6.358699 3.179018 5.022373 2.897461 4.858036 3.895299 1.395163 0.000000 6.285367 5.799385 5.851578 6.190147 2.369363 7.868943 7.055790 5.829493 5.784362 8.158691 7.792707 5.410364 5.816509 5.564366 6.303128 5.405747 7.100895 4.022878 6.237719 3.573520 5.947886 4.723452 1.392364 2.426489 0.000000 3.786634 4.391741 5.478670 4.813581 3.692027 8.320538 5.585541 4.125850 4.684734 6.439614 6.584037 3.841652 4.800616 3.657567 6.095520 5.441206 7.306034 4.372690 6.277399 4.264315 6.211506 5.286524 2.403203 1.393296 2.789499 0.000000 5.447827 4.645718 6.398767 6.514209 3.650306 8.777404 6.863620 5.526389 5.804785 8.033786 7.491762 4.808239 6.129594 4.694917 7.075782 6.356339 7.962400 5.020571 7.283741 4.749630 7.093306 5.921049 2.404575 2.793498 1.394430 2.410745 0.000000 4.134513 3.792531 6.234727 5.908168 4.169747 8.986630 6.150143 4.697899 5.287434 7.211860 6.886949 3.982189 5.675779 3.638719 6.988360 6.376565 8.058340 5.170107 7.306394 5.032786 7.211594 6.160898 2.782070 2.422650 2.421077 1.394946 1.395066 0.000000 2.793440 4.482271 4.016663 2.668265 6.145524 7.321359 2.194536 1.083658 2.205946 2.683254 3.513043 2.177152 2.712199 2.742983 5.014251 5.338569 6.268043 5.062132 6.365884 5.875196 7.046034 6.831848 5.293267 4.229121 5.926814 3.841139 5.651425 4.665854 0.000000 5.216099 5.213345 2.416267 3.280467 5.723591 5.301259 2.221844 2.238233 1.082536 3.519820 2.684751 2.748778 2.154064 4.055416 3.846300 4.547252 4.518788 4.230417 5.908203 5.417269 6.806212 6.606520 5.167963 4.857680 5.515621 4.906322 5.562197 5.270152 3.103131 0.000000 6.040000 7.281184 4.089828 3.478899 8.528581 6.451588 2.156582 3.466750 3.086379 1.094892 2.808306 4.734123 3.307743 5.730331 4.966086 6.146974 5.686922 6.576060 7.089210 7.811658 8.262160 8.588194 8.084467 7.301978 8.792336 7.291242 8.780603 8.065220 3.665718 3.813135 0.000000 4.843603 6.339501 5.202092 4.106029 8.929447 7.981978 2.142369 3.082934 3.520547 1.094389 2.756774 4.133439 4.099822 4.805965 6.190739 7.126171 7.120207 7.317806 8.085847 8.406353 9.099731 9.248041 8.243109 7.274666 8.858629 6.950109 8.589813 7.662133 3.116327 4.343096 1.769874 0.000000 4.816355 6.608907 3.998495 2.470385 7.614034 6.834657 2.180408 2.722145 2.830887 1.089847 3.491944 4.133146 2.801213 4.899504 4.758922 5.582852 5.860472 5.894633 6.430484 6.945882 7.426931 7.659688 7.088228 6.102263 7.913137 6.046797 7.865006 6.989956 2.402881 3.863069 1.771690 1.769028 0.000000 5.234547 4.773678 4.604714 5.029269 7.928793 7.196515 2.186402 2.817134 2.710193 3.494580 1.091301 2.791872 4.116376 3.919609 6.029572 6.899744 6.563777 6.621989 8.229492 7.760483 9.169102 8.968932 7.159158 6.719368 7.256692 6.342575 6.913160 6.446867 3.858129 2.404521 3.790756 3.782699 4.343972 0.000000 4.967132 5.136392 5.531168 5.324354 9.055511 8.245260 2.152773 3.073470 3.466142 2.817666 1.094732 3.300626 4.731140 4.111204 6.860700 7.800972 7.540261 7.676458 9.023980 8.802518 10.004986 9.911254 8.225871 7.527816 8.454803 7.018831 8.005474 7.277447 3.825525 3.674247 3.213612 2.592602 3.800152 1.770401 0.000000 6.188395 6.328676 4.562992 4.902887 8.779114 6.820171 2.150354 3.505816 3.079326 2.752334 1.094153 4.090730 4.118910 5.222752 5.839573 6.999636 6.256921 7.072574 8.220838 8.344900 9.339994 9.402406 8.185920 7.663461 8.509626 7.461734 8.330283 7.811509 4.329304 3.101150 2.577409 3.046239 3.774310 1.766670 1.770196 0.000000 3.697049 2.793903 4.770328 4.881372 6.469002 7.747760 2.957253 2.200471 2.770020 4.401494 2.964665 1.084161 4.111849 2.057543 6.129936 6.495307 6.947265 5.806599 7.812803 6.635861 8.446406 7.931304 5.436855 4.973684 5.351876 4.331923 4.765891 4.214745 3.110100 2.504636 5.103078 4.724359 4.822930 2.330133 3.339614 3.927216 0.000000 7.730810 8.917640 2.081695 2.448601 5.692030 3.128917 4.917291 5.128791 3.969242 4.820451 6.035153 6.362748 2.569455 7.404350 1.093864 2.154247 2.082609 3.327261 2.700124 4.479481 4.050360 4.784496 6.015367 5.687756 7.109207 6.555050 7.818083 7.576274 5.044196 4.384903 4.607254 5.881423 4.347765 6.372522 6.940972 5.941318 6.623012 0.000000 6.443406 6.742906 2.456550 3.435982 2.652687 4.468757 5.019217 4.372454 3.497281 5.858245 5.951198 4.833637 2.897343 5.700377 2.746507 2.158777 3.575971 1.082018 3.407030 2.147121 3.871863 3.399717 2.749467 3.003469 3.580576 3.965088 4.421623 4.587344 4.537882 3.336869 6.159161 6.825954 5.585032 5.705565 6.878258 6.320466 4.832890 3.648015 0.000000 9.228967 10.475193 4.095131 4.314273 5.246362 3.861366 7.228051 7.102324 6.096101 7.178140 8.420146 8.184952 4.665797 9.058034 2.712276 2.155330 3.163459 3.401312 1.084525 3.861937 2.154719 3.403777 6.062238 5.990766 7.299172 7.193531 8.311590 8.270839 6.846365 6.418280 7.076412 8.202367 6.530887 8.644262 9.326221 8.416774 8.470033 2.539292 4.303031 0.000000 9.840638 11.047591 5.833916 5.833049 4.522553 5.821218 8.836176 8.326738 7.573227 8.947436 10.100071 9.171383 6.256730 9.806253 4.667702 3.392719 5.200467 3.873893 2.148694 3.382767 1.083942 2.147812 5.612266 5.748334 6.857857 7.095443 8.016666 8.125703 7.948967 7.846785 9.066050 9.918786 8.203637 10.193339 10.968318 10.290819 9.495410 4.762566 4.955792 2.480634 0.000000 8.947017 9.770405 6.104234 6.165528 2.586372 6.801429 8.777976 7.915916 7.396714 9.230958 9.972162 8.389715 6.397610 8.822416 5.397526 3.872577 6.096574 3.399285 3.409773 2.141826 2.167461 1.083433 3.762168 4.230621 4.856987 5.586669 6.072154 6.384852 7.593593 7.521044 9.578908 10.146799 8.564854 9.854055 10.799239 10.376665 8.649505 5.847058 4.281526 4.309902 2.496062 0.000000 5.116389 6.276994 4.551574 3.759328 2.692955 7.035992 5.742628 4.557933 4.616094 6.285864 7.005531 4.930525 4.052995 5.160242 4.691513 3.753123 5.978026 2.906048 4.315214 2.661585 4.173244 3.410774 2.155729 1.082972 3.406480 2.156253 3.876460 3.405691 4.084281 4.998889 6.954508 7.007580 5.652271 6.956220 7.620367 7.672374 5.456121 5.040963 3.023148 5.216200 5.010251 3.834293 0.000000 7.317189 6.599833 6.317620 6.945000 2.566379 7.937168 7.819407 6.688684 6.484646 8.966980 8.464899 6.256421 6.486814 6.485964 6.685694 5.748496 7.294936 4.367137 6.529489 3.833806 6.168693 4.909064 2.142308 3.400220 1.083834 3.873150 2.167023 3.411264 6.869454 6.084991 9.525954 9.711631 8.763932 7.854715 9.182776 9.113850 6.060396 7.577727 3.970529 7.599122 7.044206 4.960904 4.289788 0.000000 2.964131 4.239263 5.704383 4.631089 4.572452 8.729704 5.308652 3.826185 4.654955 5.992515 6.389092 3.653068 4.798746 3.283374 6.348211 5.821915 7.659394 4.941112 6.611882 4.943210 6.628797 5.853584 3.383053 2.141807 3.873083 1.083602 3.395341 2.153909 3.322103 5.080014 6.925850 6.386164 5.533610 6.295159 6.698039 7.306977 4.377336 6.645508 4.584542 7.433646 7.465278 6.188284 2.472501 4.956682 0.000000 6.008607 4.694073 7.209207 7.466236 4.513338 9.490871 7.515322 6.220092 6.523764 8.773192 7.969967 5.310975 6.991042 5.117764 7.954393 7.287979 8.745319 5.936873 8.247764 5.677412 8.053073 6.851853 3.385718 3.878001 2.146035 3.396121 1.084514 2.154682 6.451901 6.163842 9.516114 9.280563 8.697592 7.282869 8.438478 8.817936 5.114041 8.745059 5.274620 9.280930 8.974947 6.957278 4.960956 2.492351 4.295692 0.000000 3.698912 3.036214 6.947572 6.505103 5.252806 9.832652 6.319466 4.857508 5.686037 7.391711 6.930430 3.907993 6.270457 3.242523 7.814346 7.317996 8.899525 6.159945 8.281771 6.094997 8.236354 7.217026 3.865297 3.403039 3.402787 2.153812 2.154674 1.083228 4.848137 5.688172 8.311345 7.698301 7.244195 6.476760 7.168785 7.927196 4.164278 8.356025 5.519956 9.214228 9.146119 7.437510 4.299677 4.309613 2.484205 2.485805 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0095,-.2105,1.7542;4.8862,-.9651,-.9395;-1.7413,1.9545,-.6841;-.9017,1.8411,1.412;-2.3168,-3.0421,-.403;-4.6785,2.801,-1.9824;1.6457,3.0221,-.0811;1.8493,1.5527,.2266;.5752,2.0026,-.4875;1.4018,3.9529,1.0898;2.4093,3.6697,-1.2207;2.8196,.7288,-.5148;-.715,1.9209,.219;3.7603,-.0379,.0312;-3.0728,1.838,-.1494;-3.4481,.4015,.1989;-3.9569,2.3834,-1.1876;-2.6958,-.6582,-.2949;-4.5547,.1666,1.0175;-3.0384,-1.9588,.0698;-4.9058,-1.1424,1.3378;-4.1439,-2.2142,.8732;-.9294,-3.0104,-.3302;-.2562,-2.4158,.7374;-.2328,-3.6604,-1.3454;1.1354,-2.4736,.7761;1.1594,-3.7168,-1.2892;1.8486,-3.1228,-.2317;1.7057,1.2929,1.2688;.5096,1.8012,-1.5491;.7968,4.8098,.776;2.3607,4.3339,1.4544;.8947,3.4594,1.9187;2.5141,3.0152,-2.0876;3.4116,3.9547,-.8851;1.8918,4.5773,-1.5457;2.7838,.7531,-1.5981;-3.171,2.4684,.7391;-1.8398,-.4873,-.9342;-5.1331,.9994,1.4025;-5.7647,-1.3311,1.9714;-4.3873,-3.2371,1.1347;-.8089,-1.9154,1.5229;-.7845,-4.113,-2.1612;1.6603,-2.0119,1.6041;1.7041,-4.2225,-2.0789;2.9304,-3.1644,-.1932; 0.1989715 0.1161768 0.0840060 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= 746 RedAO= T EigKep= 1.06D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 8.15D-07 NBFU= 745 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= 755 754 754 755 755 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97134543884 -2050.97134544 1 2.043981476870e+03 -1.055868452641e+04 3.593536051033e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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 4.5758 270.95 0.0444 0.000 108 109 0.66923 -2050.80318697 2 Singlet-A 4.8470 255.80 0.0933 0.000 108 110 0.65012 108 111 -0.25175 3 Singlet-A 4.9271 251.63 0.0618 0.000 108 109 0.13049 108 110 0.23885 108 111 0.62677 4 Singlet-A 5.0668 244.70 0.0287 0.000 104 111 -0.12531 106 111 0.13227 106 115 0.15992 107 109 0.12528 108 111 0.10808 108 112 -0.26450 108 113 0.48241 108 114 -0.21358 5 Singlet-A 5.1332 241.53 0.0661 0.000 107 109 -0.35659 107 110 -0.37940 107 112 0.38763 107 113 0.13385 108 113 0.17537 6 Singlet-A 5.2289 237.11 0.0292 0.000 105 109 0.14984 106 109 -0.11723 107 109 0.43672 107 112 0.24847 107 113 0.20967 107 114 0.11115 108 112 0.34684 7 Singlet-A 5.2896 234.39 0.0247 0.000 107 109 -0.24750 107 110 0.33519 108 112 0.45720 108 113 0.19126 108 114 -0.17780 8 Singlet-A 5.2989 233.98 0.0536 0.000 105 109 -0.15126 106 109 0.17687 107 110 0.32701 107 112 0.26981 107 113 0.20844 107 114 0.18930 108 112 -0.21004 108 113 0.11524 108 114 0.26445 9 Singlet-A 5.3592 231.35 0.0014 0.000 104 109 -0.10039 104 111 -0.11551 105 109 0.30467 105 111 -0.14220 106 109 -0.25888 107 109 -0.28485 107 110 0.28202 107 112 0.12648 107 114 0.10947 108 112 -0.12114 108 113 -0.22775 10 Singlet-A 5.4053 229.38 0.0142 0.000 105 109 0.18447 106 109 -0.13520 106 110 0.10248 107 112 -0.10164 107 113 -0.11172 108 112 0.13717 108 113 0.26792 108 114 0.52556 PT59024.800S Wed Oct 9 10:18:49 2024 -101.57463 -101.57278 -19.19389 -19.17138 -19.13364 -14.33594 -10.32543 -10.29292 -10.28941 -10.24744 -10.24256 -10.23528 -10.21169 -10.20859 -10.20347 -10.20309 -10.20166 -10.18735 -10.18715 -10.18453 -10.18311 -10.17972 -10.17919 -10.17800 -10.17705 -10.17280 -10.16364 -10.16076 -9.48919 -9.48725 -7.25395 -7.25212 -7.24390 -7.24359 -7.24185 -7.24168 -1.13343 -1.08869 -1.04836 -0.93616 -0.92540 -0.89729 -0.88103 -0.86115 -0.84502 -0.81781 -0.77573 -0.77191 -0.75843 -0.75495 -0.74067 -0.73018 -0.69588 -0.67556 -0.64619 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0.59669 0.59779 0.60049 0.60817 0.61575 0.61854 0.62618 0.63032 0.63082 0.63508 0.63833 0.64556 0.65369 0.65561 0.65687 0.66213 0.66456 0.66907 0.67447 0.67827 0.68169 0.68459 0.68777 0.69261 0.69599 0.70124 0.70192 0.70505 0.70953 0.71219 0.71856 0.72319 0.72516 0.72903 0.73061 0.73767 0.74455 0.74479 0.74718 0.75402 0.75669 0.75816 0.76782 0.77073 0.77760 0.77841 0.78198 0.79030 0.79497 0.80212 0.80323 0.80625 0.80652 0.81780 0.81934 0.82256 0.82414 0.82911 0.84366 0.84620 0.84988 0.85338 0.85728 0.86377 0.86822 0.87862 0.88079 0.88393 0.89247 0.89958 0.90194 0.90779 0.91262 0.91743 0.92622 0.93090 0.93745 0.94216 0.94496 0.94988 0.95397 0.95629 0.96287 0.96717 0.97393 0.98011 0.98390 0.99264 0.99462 0.99628 1.00833 1.01366 1.01561 1.02764 1.03489 1.03625 1.04222 1.05063 1.06072 1.06734 1.07191 1.08175 1.08763 1.08986 1.09339 1.09535 1.10998 1.11825 1.12929 1.13559 1.14758 1.15040 1.15857 1.16335 1.16525 1.18390 1.19617 1.20276 1.20342 1.21835 1.23350 1.23938 1.24936 1.26883 1.28020 1.29808 1.29950 1.31336 1.31442 1.32312 1.33326 1.34236 1.34997 1.35900 1.36533 1.37154 1.39681 1.40698 1.41951 1.42574 1.43253 1.45664 1.45817 1.46467 1.47321 1.47930 1.49016 1.49432 1.49761 1.50560 1.51874 1.52100 1.53087 1.53136 1.53722 1.54404 1.55572 1.56225 1.56770 1.57206 1.57575 1.58111 1.58707 1.59904 1.59988 1.60648 1.61537 1.61751 1.62853 1.63753 1.64607 1.65910 1.66100 1.66937 1.66996 1.67405 1.67696 1.68564 1.69262 1.70189 1.71241 1.72011 1.72569 1.72804 1.73861 1.74631 1.75356 1.75978 1.76344 1.76504 1.77225 1.77636 1.78995 1.79438 1.80783 1.81187 1.81837 1.83228 1.84912 1.85196 1.85618 1.86890 1.87272 1.88686 1.89569 1.90360 1.90911 1.91240 1.92432 1.92946 1.93265 1.94140 1.94751 1.95247 1.95872 1.97397 1.97866 1.98329 1.98735 1.99501 2.00075 2.00940 2.01176 2.02081 2.02670 2.03039 2.03201 2.04526 2.05506 2.06341 2.07713 2.08250 2.09058 2.09329 2.09905 2.10830 2.11773 2.11940 2.12375 2.14127 2.15554 2.17486 2.19119 2.20112 2.20526 2.23439 2.23822 2.25065 2.26679 2.28105 2.28130 2.30189 2.31643 2.32895 2.33606 2.34149 2.34895 2.35936 2.36495 2.38912 2.40061 2.40867 2.41782 2.42336 2.44597 2.44944 2.45747 2.47711 2.48816 2.49228 2.50065 2.51066 2.51805 2.52713 2.53177 2.55173 2.56439 2.57653 2.59318 2.61638 2.61928 2.62833 2.63407 2.63963 2.65233 2.65770 2.66461 2.67353 2.67369 2.68605 2.70598 2.71940 2.72143 2.72733 2.73206 2.74047 2.74102 2.74976 2.75749 2.76393 2.76651 2.77319 2.78041 2.78644 2.79026 2.80155 2.80442 2.80682 2.82136 2.83317 2.83762 2.84674 2.85289 2.85544 2.86484 2.86959 2.88298 2.89436 2.89704 2.90272 2.91570 2.92030 2.93181 2.94430 2.94763 2.95099 2.97436 2.98078 2.99889 3.00049 3.00504 3.03188 3.04567 3.05688 3.06892 3.07182 3.09263 3.09855 3.11210 3.11531 3.11995 3.13505 3.15915 3.16551 3.17272 3.18991 3.19798 3.20448 3.21129 3.21713 3.23538 3.25721 3.28374 3.29979 3.34304 3.35601 3.37080 3.37837 3.38096 3.39871 3.42186 3.45937 3.47799 3.52893 3.55006 3.56258 3.58161 3.61475 3.62352 3.64586 3.65022 3.66855 3.69945 3.70530 3.72889 3.78833 3.80423 3.82905 3.83886 3.85739 3.88547 3.95718 3.97174 4.00092 4.01346 4.02453 4.04014 4.06789 4.10662 4.13880 4.16029 4.16653 4.17974 4.18402 4.22995 4.24669 4.31170 4.32131 4.53289 4.55606 4.61995 4.84570 4.85148 5.10757 5.14085 5.16289 5.29631 5.42166 5.44304 5.66341 5.87625 5.89601 9.77697 9.81022 23.53624 23.59272 23.62341 23.76168 23.79747 23.86448 23.88025 23.94625 23.96261 23.96465 23.96930 23.98161 23.99281 24.00850 24.07153 24.07708 24.09090 24.10245 24.18233 24.19202 24.19768 24.35205 25.93755 25.96358 26.00930 26.11434 26.62873 26.69532 35.87898 49.92824 49.98497 50.02123 215.77302 215.80902 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 47 Cl Cl O O O N C 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 0.135087 0.287387 0.184223 -0.223790 -0.013364 -0.338457 0.399091 0.247557 0.146905 -0.577530 -0.509322 -0.931624 -1.112505 -0.035576 0.895015 1.008667 -0.455564 0.369235 -0.307885 -1.164572 -0.267896 -0.148178 -0.663412 0.372053 -0.169710 0.342974 -0.426896 -0.348985 0.187774 0.197294 0.161811 0.164838 0.160672 0.152513 0.164968 0.168086 0.196422 0.254940 0.183358 0.159290 0.169838 0.164602 0.177799 0.160218 0.162757 0.163563 0.156332 -0.00000 2.4323 1.5143 1.2050 3.1083 -193.4755 -178.2930 -182.2290 16.6933 -25.8865 7.3291 -8.8097 6.3729 2.4368 16.6933 -25.8865 7.3291 27.5209 41.2516 11.1333 70.7454 -59.5491 117.4708 51.2084 -35.7832 11.2102 -34.4706 -10548.4198 -5882.8024 -1346.1721 431.7968 -705.6826 165.3251 179.1665 -81.5810 75.4732 -2757.7908 -1996.8483 -1210.7841 204.5694 -217.2525 121.0723 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Cypermethrin-beta CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9713454 RMSD=5.706e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.7516022454 -0.253631861 2.2493065676 0 -5.0021988586 0.4530253299 -0.3061519681 0 1.8742814409 -1.7606354693 -0.8784587489 0 1.2720576438 -1.7732207135 1.300701297 0 1.9652471113 3.2629383775 -0.5155703946 0 4.7151056215 -2.2715344937 -2.5208916436 0 -1.2951809781 -3.1876866607 0.0669233088 0 -1.6112318089 -1.7533653209 0.4387212834 0 -0.3876061321 -2.0545457116 -0.4260550137 0 -0.825635563 -4.108510796 1.1751421576 0 -2.1136739906 -3.8911456438 -0.9990222401 0 -2.7386384171 -1.0225116825 -0.1650357814 0 0.9595716982 -1.8508595584 0.1341509525 0 -3.6842296143 -0.3684259353 0.5049276599 0 3.2391788512 -1.5149018828 -0.4924877132 0 3.5031394999 -0.0534091104 -0.1458508793 0 4.0501123683 -1.9460924345 -1.6385038818 0 2.5953282402 0.9303392282 -0.5210153406 0 4.6661891267 0.2814270517 0.5508031791 0 2.8427954568 2.2529324434 -0.1585547084 0 4.9160733198 1.6139959546 0.868439938 0 4.0008384179 2.6083072454 0.5237148855 0 0.6057387634 3.0848239985 -0.289348884 0 0.1228673454 2.4039943003 0.8285896924 0 -0.2648571797 3.6763790114 -1.2008325923 0 -1.2537782659 2.3150781423 1.0240718479 0 -1.6399516468 3.5856154314 -0.9879657405 0 -2.1398261246 2.9039321219 0.1218282391 0 -1.3769109193 -1.4986115473 1.4656137329 0 -0.4644295758 -1.8284576549 -1.481927783 0 -0.1761318812 -4.8916293797 0.7705950216 0 -1.6927580179 -4.5943634845 1.6331095189 0 -0.280313082 -3.5795483633 1.9565434917 0 -2.3828786171 -3.2358439928 -1.82911105 0 -3.0367937649 -4.285550468 -0.5622913992 0 -1.5467489468 -4.7336282561 -1.406439851 0 -2.8244179562 -1.023536186 -1.2457970272 0 3.5018105204 -2.1472945586 0.3605319628 0 1.6938861122 0.6821253795 -1.0655843727 0 5.3666000577 -0.4929547255 0.84397924 0 5.8179384424 1.8802708447 1.4075750703 0 4.166797197 3.646180143 0.786591178 0 0.8097316134 1.9503723672 1.532346215 0 0.1411310172 4.1987321386 -2.0593294543 0 -1.6310525885 1.7862778912 1.8913827865 0 -2.3199311459 4.045548908 -1.696667939 0 -3.2086899713 2.8312755148 0.2819367564 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.7516,-.2536,2.2493;-5.0022,.453,-.3062;1.8743,-1.7606,-.8785;1.2721,-1.7732,1.3007;1.9652,3.2629,-.5156;4.7151,-2.2715,-2.5209;-1.2952,-3.1877,.0669;-1.6112,-1.7534,.4387;-.3876,-2.0545,-.4261;-.8256,-4.1085,1.1751;-2.1137,-3.8911,-.999;-2.7386,-1.0225,-.165;.9596,-1.8509,.1342;-3.6842,-.3684,.5049;3.2392,-1.5149,-.4925;3.5031,-.0534,-.1459;4.0501,-1.9461,-1.6385;2.5953,.9303,-.521;4.6662,.2814,.5508;2.8428,2.2529,-.1586;4.9161,1.614,.8684;4.0008,2.6083,.5237;.6057,3.0848,-.2893;.1229,2.404,.8286;-.2649,3.6764,-1.2008;-1.2538,2.3151,1.0241;-1.64,3.5856,-.988;-2.1398,2.9039,.1218;-1.3769,-1.4986,1.4656;-.4644,-1.8285,-1.4819;-.1761,-4.8916,.7706;-1.6928,-4.5944,1.6331;-.2803,-3.5795,1.9565;-2.3829,-3.2358,-1.8291;-3.0368,-4.2855,-.5623;-1.5467,-4.7336,-1.4064;-2.8244,-1.0235,-1.2458;3.5018,-2.1473,.3605;1.6939,.6821,-1.0656;5.3666,-.493,.844;5.8179,1.8803,1.4076;4.1668,3.6462,.7866;.8097,1.9504,1.5323;.1411,4.1987,-2.0593;-1.6311,1.7863,1.8914;-2.3199,4.0455,-1.6967;-3.2087,2.8313,.2819; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cypermethrin-beta CONF5 octanol 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 47 35 35 16 16 16 14 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 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 3 3 0 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2870.2524627474 47 47 47 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 -0.0575250113 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.931506 0.000000 6.610941 7.246641 0.000000 5.333494 6.848682 2.260878 0.000000 7.259007 7.515635 5.037485 5.398356 0.000000 9.925314 10.332197 3.320977 5.167927 6.497186 0.000000 4.405165 5.209218 3.602182 3.180194 7.251224 6.607546 0.000000 3.179403 4.113594 3.726100 3.009445 6.234194 7.003596 1.515058 0.000000 4.660185 5.253261 2.325336 2.411496 5.815459 5.520244 1.533208 1.528335 0.000000 4.957338 6.359680 4.125451 3.141602 8.061377 6.909049 1.515434 2.589631 2.640923 0.000000 5.144507 5.262648 4.522985 4.608418 8.249378 7.181327 1.516913 2.624816 2.584705 2.536391 0.000000 2.728795 2.705703 4.725762 4.335624 6.372950 7.916338 2.612538 1.472995 2.580810 3.870277 3.052077 0.000000 5.405569 6.406595 1.367557 1.210171 5.252090 4.618469 2.622124 2.590617 1.473162 3.060656 3.858975 3.801635 0.000000 1.749450 1.752049 5.894833 5.212628 6.792997 9.128321 3.721241 2.493945 3.818043 4.754890 4.139815 1.330722 4.888760 0.000000 7.614411 8.475126 1.439550 2.674289 4.944815 2.620167 4.865344 4.944745 3.667315 5.102011 5.878448 6.006994 2.387918 7.088218 0.000000 7.642522 8.521910 2.470732 3.166700 3.674230 3.468395 5.735229 5.421104 4.384172 6.076773 6.855999 6.316591 3.127134 7.223643 1.525055 0.000000 8.879541 9.459137 2.312207 4.048012 5.722032 1.151841 5.746495 6.033475 4.601645 6.030388 6.494954 7.007942 3.564101 8.179448 1.468636 2.471729 0.000000 7.025667 7.615538 2.808740 3.518371 2.416206 4.329545 5.695601 5.081192 4.220954 6.322179 6.756472 5.691357 3.292417 6.494012 2.528747 1.390191 3.411603 0.000000 8.604093 9.707808 3.742667 4.037828 4.161929 3.994410 6.914248 6.599921 5.652598 7.058434 8.110417 7.552758 4.296424 8.375793 2.520240 1.396469 3.183467 2.420402 0.000000 7.454310 8.050179 4.191063 4.561420 1.384797 5.436633 6.839154 6.020425 5.390864 7.463518 7.938682 6.471552 4.524745 7.064969 3.803315 2.399047 4.612990 1.393510 2.777550 0.000000 8.973485 10.054832 4.867473 4.993890 3.652653 5.159971 7.891658 7.357275 6.577456 8.112236 9.122025 8.161731 5.310208 8.833309 3.801855 2.409441 4.439469 2.789952 1.392507 2.400300 0.000000 8.442079 9.294547 5.057272 5.219937 2.377454 5.795918 7.864479 7.108217 6.473230 8.296677 9.052562 7.686207 5.411583 8.241454 4.314354 2.789401 5.041842 2.425386 2.420289 1.390269 1.394685 0.000000 6.047849 6.194805 5.043285 5.154885 1.389663 7.110363 6.563902 5.371510 5.236272 7.479146 7.520837 5.298162 4.966440 5.564139 5.304126 4.273644 6.244522 2.941758 5.005212 2.390308 4.699233 3.523470 0.000000 4.908455 5.600020 4.829659 4.358056 2.436989 7.359908 5.818754 4.521364 4.659753 6.590332 6.926115 4.573451 4.391594 4.720705 5.178261 4.291224 6.358699 3.179018 5.022373 2.897461 4.858036 3.895299 1.395163 0.000000 6.285367 5.799385 5.851578 6.190147 2.369363 7.868943 7.055790 5.829493 5.784362 8.158691 7.792707 5.410364 5.816509 5.564366 6.303128 5.405747 7.100895 4.022878 6.237719 3.573520 5.947886 4.723452 1.392364 2.426489 0.000000 3.786634 4.391741 5.478670 4.813581 3.692027 8.320538 5.585541 4.125850 4.684734 6.439614 6.584037 3.841652 4.800616 3.657567 6.095520 5.441206 7.306034 4.372690 6.277399 4.264315 6.211506 5.286524 2.403203 1.393296 2.789499 0.000000 5.447827 4.645718 6.398767 6.514209 3.650306 8.777404 6.863620 5.526389 5.804785 8.033786 7.491762 4.808239 6.129594 4.694917 7.075782 6.356339 7.962400 5.020571 7.283741 4.749630 7.093306 5.921049 2.404575 2.793498 1.394430 2.410745 0.000000 4.134513 3.792531 6.234727 5.908168 4.169747 8.986630 6.150143 4.697899 5.287434 7.211860 6.886949 3.982189 5.675779 3.638719 6.988360 6.376565 8.058340 5.170107 7.306394 5.032786 7.211594 6.160898 2.782070 2.422650 2.421077 1.394946 1.395066 0.000000 2.793440 4.482271 4.016663 2.668265 6.145524 7.321359 2.194536 1.083658 2.205946 2.683254 3.513043 2.177152 2.712199 2.742983 5.014251 5.338569 6.268043 5.062132 6.365884 5.875196 7.046034 6.831848 5.293267 4.229121 5.926814 3.841139 5.651425 4.665854 0.000000 5.216099 5.213345 2.416267 3.280467 5.723591 5.301259 2.221844 2.238233 1.082536 3.519820 2.684751 2.748778 2.154064 4.055416 3.846300 4.547252 4.518788 4.230417 5.908203 5.417269 6.806212 6.606520 5.167963 4.857680 5.515621 4.906322 5.562197 5.270152 3.103131 0.000000 6.040000 7.281184 4.089828 3.478899 8.528581 6.451588 2.156582 3.466750 3.086379 1.094892 2.808306 4.734123 3.307743 5.730331 4.966086 6.146974 5.686922 6.576060 7.089210 7.811658 8.262160 8.588194 8.084467 7.301978 8.792336 7.291242 8.780603 8.065220 3.665718 3.813135 0.000000 4.843603 6.339501 5.202092 4.106029 8.929447 7.981978 2.142369 3.082934 3.520547 1.094389 2.756774 4.133439 4.099822 4.805965 6.190739 7.126171 7.120207 7.317806 8.085847 8.406353 9.099731 9.248041 8.243109 7.274666 8.858629 6.950109 8.589813 7.662133 3.116327 4.343096 1.769874 0.000000 4.816355 6.608907 3.998495 2.470385 7.614034 6.834657 2.180408 2.722145 2.830887 1.089847 3.491944 4.133146 2.801213 4.899504 4.758922 5.582852 5.860472 5.894633 6.430484 6.945882 7.426931 7.659688 7.088228 6.102263 7.913137 6.046797 7.865006 6.989956 2.402881 3.863069 1.771690 1.769028 0.000000 5.234547 4.773678 4.604714 5.029269 7.928793 7.196515 2.186402 2.817134 2.710193 3.494580 1.091301 2.791872 4.116376 3.919609 6.029572 6.899744 6.563777 6.621989 8.229492 7.760483 9.169102 8.968932 7.159158 6.719368 7.256692 6.342575 6.913160 6.446867 3.858129 2.404521 3.790756 3.782699 4.343972 0.000000 4.967132 5.136392 5.531168 5.324354 9.055511 8.245260 2.152773 3.073470 3.466142 2.817666 1.094732 3.300626 4.731140 4.111204 6.860700 7.800972 7.540261 7.676458 9.023980 8.802518 10.004986 9.911254 8.225871 7.527816 8.454803 7.018831 8.005474 7.277447 3.825525 3.674247 3.213612 2.592602 3.800152 1.770401 0.000000 6.188395 6.328676 4.562992 4.902887 8.779114 6.820171 2.150354 3.505816 3.079326 2.752334 1.094153 4.090730 4.118910 5.222752 5.839573 6.999636 6.256921 7.072574 8.220838 8.344900 9.339994 9.402406 8.185920 7.663461 8.509626 7.461734 8.330283 7.811509 4.329304 3.101150 2.577409 3.046239 3.774310 1.766670 1.770196 0.000000 3.697049 2.793903 4.770328 4.881372 6.469002 7.747760 2.957253 2.200471 2.770020 4.401494 2.964665 1.084161 4.111849 2.057543 6.129936 6.495307 6.947265 5.806599 7.812803 6.635861 8.446406 7.931304 5.436855 4.973684 5.351876 4.331923 4.765891 4.214745 3.110100 2.504636 5.103078 4.724359 4.822930 2.330133 3.339614 3.927216 0.000000 7.730810 8.917640 2.081695 2.448601 5.692030 3.128917 4.917291 5.128791 3.969242 4.820451 6.035153 6.362748 2.569455 7.404350 1.093864 2.154247 2.082609 3.327261 2.700124 4.479481 4.050360 4.784496 6.015367 5.687756 7.109207 6.555050 7.818083 7.576274 5.044196 4.384903 4.607254 5.881423 4.347765 6.372522 6.940972 5.941318 6.623012 0.000000 6.443406 6.742906 2.456550 3.435982 2.652687 4.468757 5.019217 4.372454 3.497281 5.858245 5.951198 4.833637 2.897343 5.700377 2.746507 2.158777 3.575971 1.082018 3.407030 2.147121 3.871863 3.399717 2.749467 3.003469 3.580576 3.965088 4.421623 4.587344 4.537882 3.336869 6.159161 6.825954 5.585032 5.705565 6.878258 6.320466 4.832890 3.648015 0.000000 9.228967 10.475193 4.095131 4.314273 5.246362 3.861366 7.228051 7.102324 6.096101 7.178140 8.420146 8.184952 4.665797 9.058034 2.712276 2.155330 3.163459 3.401312 1.084525 3.861937 2.154719 3.403777 6.062238 5.990766 7.299172 7.193531 8.311590 8.270839 6.846365 6.418280 7.076412 8.202367 6.530887 8.644262 9.326221 8.416774 8.470033 2.539292 4.303031 0.000000 9.840638 11.047591 5.833916 5.833049 4.522553 5.821218 8.836176 8.326738 7.573227 8.947436 10.100071 9.171383 6.256730 9.806253 4.667702 3.392719 5.200467 3.873893 2.148694 3.382767 1.083942 2.147812 5.612266 5.748334 6.857857 7.095443 8.016666 8.125703 7.948967 7.846785 9.066050 9.918786 8.203637 10.193339 10.968318 10.290819 9.495410 4.762566 4.955792 2.480634 0.000000 8.947017 9.770405 6.104234 6.165528 2.586372 6.801429 8.777976 7.915916 7.396714 9.230958 9.972162 8.389715 6.397610 8.822416 5.397526 3.872577 6.096574 3.399285 3.409773 2.141826 2.167461 1.083433 3.762168 4.230621 4.856987 5.586669 6.072154 6.384852 7.593593 7.521044 9.578908 10.146799 8.564854 9.854055 10.799239 10.376665 8.649505 5.847058 4.281526 4.309902 2.496062 0.000000 5.116389 6.276994 4.551574 3.759328 2.692955 7.035992 5.742628 4.557933 4.616094 6.285864 7.005531 4.930525 4.052995 5.160242 4.691513 3.753123 5.978026 2.906048 4.315214 2.661585 4.173244 3.410774 2.155729 1.082972 3.406480 2.156253 3.876460 3.405691 4.084281 4.998889 6.954508 7.007580 5.652271 6.956220 7.620367 7.672374 5.456121 5.040963 3.023148 5.216200 5.010251 3.834293 0.000000 7.317189 6.599833 6.317620 6.945000 2.566379 7.937168 7.819407 6.688684 6.484646 8.966980 8.464899 6.256421 6.486814 6.485964 6.685694 5.748496 7.294936 4.367137 6.529489 3.833806 6.168693 4.909064 2.142308 3.400220 1.083834 3.873150 2.167023 3.411264 6.869454 6.084991 9.525954 9.711631 8.763932 7.854715 9.182776 9.113850 6.060396 7.577727 3.970529 7.599122 7.044206 4.960904 4.289788 0.000000 2.964131 4.239263 5.704383 4.631089 4.572452 8.729704 5.308652 3.826185 4.654955 5.992515 6.389092 3.653068 4.798746 3.283374 6.348211 5.821915 7.659394 4.941112 6.611882 4.943210 6.628797 5.853584 3.383053 2.141807 3.873083 1.083602 3.395341 2.153909 3.322103 5.080014 6.925850 6.386164 5.533610 6.295159 6.698039 7.306977 4.377336 6.645508 4.584542 7.433646 7.465278 6.188284 2.472501 4.956682 0.000000 6.008607 4.694073 7.209207 7.466236 4.513338 9.490871 7.515322 6.220092 6.523764 8.773192 7.969967 5.310975 6.991042 5.117764 7.954393 7.287979 8.745319 5.936873 8.247764 5.677412 8.053073 6.851853 3.385718 3.878001 2.146035 3.396121 1.084514 2.154682 6.451901 6.163842 9.516114 9.280563 8.697592 7.282869 8.438478 8.817936 5.114041 8.745059 5.274620 9.280930 8.974947 6.957278 4.960956 2.492351 4.295692 0.000000 3.698912 3.036214 6.947572 6.505103 5.252806 9.832652 6.319466 4.857508 5.686037 7.391711 6.930430 3.907993 6.270457 3.242523 7.814346 7.317996 8.899525 6.159945 8.281771 6.094997 8.236354 7.217026 3.865297 3.403039 3.402787 2.153812 2.154674 1.083228 4.848137 5.688172 8.311345 7.698301 7.244195 6.476760 7.168785 7.927196 4.164278 8.356025 5.519956 9.214228 9.146119 7.437510 4.299677 4.309613 2.484205 2.485805 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0095,-.2105,1.7542;4.8862,-.9651,-.9395;-1.7413,1.9545,-.6841;-.9017,1.8411,1.412;-2.3168,-3.0421,-.403;-4.6785,2.801,-1.9824;1.6457,3.0221,-.0811;1.8493,1.5527,.2266;.5752,2.0026,-.4875;1.4018,3.9529,1.0898;2.4093,3.6697,-1.2207;2.8196,.7288,-.5148;-.715,1.9209,.219;3.7603,-.0379,.0312;-3.0728,1.838,-.1494;-3.4481,.4015,.1989;-3.9569,2.3834,-1.1876;-2.6958,-.6582,-.2949;-4.5547,.1666,1.0175;-3.0384,-1.9588,.0698;-4.9058,-1.1424,1.3378;-4.1439,-2.2142,.8732;-.9294,-3.0104,-.3302;-.2562,-2.4158,.7374;-.2328,-3.6604,-1.3454;1.1354,-2.4736,.7761;1.1594,-3.7168,-1.2892;1.8486,-3.1228,-.2317;1.7057,1.2929,1.2688;.5096,1.8012,-1.5491;.7968,4.8098,.776;2.3607,4.3339,1.4544;.8947,3.4594,1.9187;2.5141,3.0152,-2.0876;3.4116,3.9547,-.8851;1.8918,4.5773,-1.5457;2.7838,.7531,-1.5981;-3.171,2.4684,.7391;-1.8398,-.4873,-.9342;-5.1331,.9994,1.4025;-5.7647,-1.3311,1.9714;-4.3873,-3.2371,1.1347;-.8089,-1.9154,1.5229;-.7845,-4.113,-2.1612;1.6603,-2.0119,1.6041;1.7041,-4.2225,-2.0789;2.9304,-3.1644,-.1932; 0.1989715 0.1161768 0.0840060 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= 1279 RedAO= T EigKep= 1.03D-06 NBF= 1279 NBsUse= 1275 1.00D-06 EigRej= 8.57D-07 NBFU= 1275 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= 1398 1398 1398 1398 1398 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97670222781 -2051.05992466516 -0.083222437344 -2051.05961280755 0.000311857605 -2051.06046857554 -0.000855767988 -2051.06051093535 -0.000042359812 -2051.06051585655 -0.000004921193 -2051.06051690644 -0.000001049896 -2051.06051698343 -0.000000076989 -2051.06051700032 -0.000000016885 -2051.06051700101 -0.000000000697 -2051.06051700132 -0.000000000307 -2051.06051700098 0.000000000343 -2051.06051700133 -0.000000000351 -2051.06051700 13 2.043600225014e+03 -1.055884503402e+04 3.593988638941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411365380 LenY= 1409270124 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. PT58997.900S Wed Oct 9 14:26:34 2024 -101.57237 -101.57062 -19.19273 -19.17078 -19.13148 -14.33370 -10.32181 -10.29051 -10.28699 -10.24524 -10.24059 -10.23349 -10.21049 -10.20678 -10.20171 -10.20123 -10.19986 -10.18554 -10.18537 -10.18274 -10.18126 -10.17828 -10.17761 -10.17628 -10.17539 -10.17116 -10.16239 -10.15946 -9.48691 -9.48507 -7.25093 -7.24918 -7.24205 -7.24173 -7.24009 -7.23991 -1.12909 -1.08544 -1.04417 -0.93222 -0.92136 -0.89508 -0.87865 -0.85908 -0.84191 -0.81520 -0.77357 -0.76974 -0.75643 -0.75326 -0.73910 -0.72837 -0.69514 -0.67351 -0.64405 -0.62731 -0.61478 -0.59819 -0.59355 -0.57345 -0.56255 -0.55776 -0.53716 -0.52259 -0.51770 -0.50024 -0.49452 -0.49084 -0.48669 -0.48288 -0.47712 -0.46683 -0.45722 -0.44720 -0.44303 -0.44053 -0.43030 -0.42824 -0.41844 -0.41554 -0.40940 -0.40642 -0.40294 -0.39812 -0.39399 -0.38601 -0.38387 -0.38092 -0.37432 -0.37230 -0.36584 -0.36433 -0.35857 -0.35603 -0.35006 -0.34733 -0.33847 -0.33473 -0.33096 -0.32716 -0.32228 -0.30691 -0.29339 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4.41984 4.43628 4.44208 4.45041 4.46261 4.47567 4.47821 4.48106 4.49462 4.49591 4.51039 4.51499 4.51641 4.52548 4.53771 4.54613 4.54882 4.55222 4.55657 4.56510 4.56878 4.58286 4.58591 4.59322 4.59814 4.60915 4.61887 4.62699 4.63889 4.65510 4.65929 4.66781 4.69110 4.70625 4.72245 4.73512 4.74150 4.75219 4.77079 4.77739 4.78665 4.79657 4.80446 4.82030 4.83231 4.84606 4.86442 4.88846 4.89104 4.90733 4.92455 4.96230 4.98098 4.99770 5.00496 5.01919 5.08334 5.10543 5.11802 5.16647 5.17522 5.18108 5.19355 5.19621 5.21530 5.22242 5.22875 5.24879 5.26369 5.27846 5.29905 5.30371 5.31094 5.33357 5.33873 5.35620 5.37841 5.39155 5.40643 5.46269 5.47695 5.49320 5.49907 5.52840 5.54992 5.56014 5.57054 5.58124 5.59836 5.63222 5.64066 5.65483 5.69214 5.70431 5.73092 5.73905 5.76010 5.78102 5.79194 5.79771 5.80377 5.82991 5.85208 5.85578 5.86067 5.88390 5.90357 5.91497 5.93272 5.93955 5.94850 5.96570 5.97289 5.98759 5.99927 6.00627 6.01532 6.02730 6.11297 6.14969 6.21121 6.22459 6.28332 6.36223 6.47990 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11.17485 14.44059 14.44297 14.46498 14.47961 14.49055 14.49576 14.57717 14.63013 14.69623 14.81892 14.97506 15.06305 15.09778 15.11842 15.22918 23.99636 24.07320 24.07691 24.33330 24.44941 24.58091 24.61612 24.67208 24.74650 24.96667 24.97447 24.98184 24.99052 25.16808 25.24676 25.38371 25.39625 25.40789 25.41603 25.72113 25.80466 25.81045 26.15441 26.25761 26.60826 26.69286 27.93212 28.40377 37.01501 50.24790 50.29397 50.51066 216.07785 216.09881 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 47 Cl Cl O O O N C 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 -0.924079 -0.654074 -0.519191 -0.762627 -0.821178 -1.150955 0.474739 0.254415 -0.086050 -0.536309 -0.464680 0.487938 0.266479 0.494475 1.093790 0.883253 0.704302 -0.596891 -0.681989 0.566637 -0.108033 -0.487635 0.487319 -0.346489 -0.265829 0.524676 -0.351133 -0.534030 0.150204 0.141475 0.155410 0.149885 0.171434 0.160024 0.156005 0.152753 0.178225 0.197453 0.171296 0.161969 0.155664 0.164080 0.172758 0.157684 0.157321 0.152004 0.147504 -0.00000 2.4315 1.3805 1.1568 3.0259 -193.2504 -177.6176 -181.8557 17.1824 -25.3218 7.2078 -9.0091 6.6236 2.3855 17.1824 -25.3218 7.2078 32.3039 38.2419 11.4058 69.6193 -60.6094 116.3962 51.1044 -35.4175 11.1950 -34.9603 -10528.9899 -5868.0011 -1345.3898 437.9357 -692.3064 170.1232 176.0806 -80.1481 74.5143 -2753.5888 -1994.0467 -1210.6751 205.8352 -213.2098 120.6185 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON38 APULGAR 2024-10-09T00:00:00.000 0 Single Point Cypermethrin-beta CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.060517 RMSD=2.001e-09 Dipole=-0.8380354,-0.6483514,0.54277 Quadrupole=-4.6743719,7.5763966,-2.9020247,10.494978,20.2091479,-4.4803155 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.7516022454 -0.253631861 2.2493065676 0 -5.0021988586 0.4530253299 -0.3061519681 0 1.8742814409 -1.7606354693 -0.8784587489 0 1.2720576438 -1.7732207135 1.300701297 0 1.9652471113 3.2629383775 -0.5155703946 0 4.7151056215 -2.2715344937 -2.5208916436 0 -1.2951809781 -3.1876866607 0.0669233088 0 -1.6112318089 -1.7533653209 0.4387212834 0 -0.3876061321 -2.0545457116 -0.4260550137 0 -0.825635563 -4.108510796 1.1751421576 0 -2.1136739906 -3.8911456438 -0.9990222401 0 -2.7386384171 -1.0225116825 -0.1650357814 0 0.9595716982 -1.8508595584 0.1341509525 0 -3.6842296143 -0.3684259353 0.5049276599 0 3.2391788512 -1.5149018828 -0.4924877132 0 3.5031394999 -0.0534091104 -0.1458508793 0 4.0501123683 -1.9460924345 -1.6385038818 0 2.5953282402 0.9303392282 -0.5210153406 0 4.6661891267 0.2814270517 0.5508031791 0 2.8427954568 2.2529324434 -0.1585547084 0 4.9160733198 1.6139959546 0.868439938 0 4.0008384179 2.6083072454 0.5237148855 0 0.6057387634 3.0848239985 -0.289348884 0 0.1228673454 2.4039943003 0.8285896924 0 -0.2648571797 3.6763790114 -1.2008325923 0 -1.2537782659 2.3150781423 1.0240718479 0 -1.6399516468 3.5856154314 -0.9879657405 0 -2.1398261246 2.9039321219 0.1218282391 0 -1.3769109193 -1.4986115473 1.4656137329 0 -0.4644295758 -1.8284576549 -1.481927783 0 -0.1761318812 -4.8916293797 0.7705950216 0 -1.6927580179 -4.5943634845 1.6331095189 0 -0.280313082 -3.5795483633 1.9565434917 0 -2.3828786171 -3.2358439928 -1.82911105 0 -3.0367937649 -4.285550468 -0.5622913992 0 -1.5467489468 -4.7336282561 -1.406439851 0 -2.8244179562 -1.023536186 -1.2457970272 0 3.5018105204 -2.1472945586 0.3605319628 0 1.6938861122 0.6821253795 -1.0655843727 0 5.3666000577 -0.4929547255 0.84397924 0 5.8179384424 1.8802708447 1.4075750703 0 4.166797197 3.646180143 0.786591178 0 0.8097316134 1.9503723672 1.532346215 0 0.1411310172 4.1987321386 -2.0593294543 0 -1.6310525885 1.7862778912 1.8913827865 0 -2.3199311459 4.045548908 -1.696667939 0 -3.2086899713 2.8312755148 0.2819367564