Gaussian 16 GINC-GARGANTILLA APULGAR Optimization Cyfluthrin_beta CONF64 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 112 112 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H18Cl2FNO3)] C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 416.1447031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3493,-.8855,-2.3389;-4.2953,.7681,-3.6702;3.8742,-3.3443,-.6646;.9773,1.9615,-.0007;.8568,4.1592,.3549;1.9176,-2.9021,1.0585;2.7393,2.593,2.8394;-2.0548,2.2438,.7691;-1.7757,1.672,-.5947;-1.1313,2.9784,-.1849;-1.4962,1.5086,1.9628;-3.3786,2.9096,1.0529;-2.7851,1.6919,-1.6607;.3127,3.1174,.0801;-3.0935,.6652,-2.442;2.3576,1.9374,.3335;2.8252,.5255,.0985;2.5483,2.3199,1.7381;2.1684,-.5125,.7515;3.8486,.2617,-.7949;2.5081,-1.8241,.4803;4.2198,-1.0536,-1.0445;3.5432,-2.0738,-.4178;.6225,-2.798,1.5215;.3654,-3.2694,2.7981;-.3967,-2.2929,.7243;-.9349,-3.2364,3.284;-1.688,-2.2518,1.2288;-1.9627,-2.7218,2.5069;-1.1283,.8032,-.5871;-1.5537,3.8836,-.6072;-2.2425,.8086,2.3418;-.5997,.9328,1.7399;-1.2601,2.2062,2.7683;-3.7452,3.5045,.2178;-4.1361,2.1612,1.2922;-3.287,3.5746,1.913;-3.3277,2.6142,-1.8308;2.9278,2.6373,-.2842;1.3819,-.2962,1.4643;4.3548,1.0698,-1.3051;5.0158,-1.284,-1.7399;1.172,-3.6625,3.4034;-.1898,-1.9355,-.2767;-1.1389,-3.609,4.279;-2.4861,-1.8575,.6137;-2.9733,-2.6909,2.8914; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499783/Gau-1130326.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499783/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cyfluthrin_beta CONF64 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 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 34.9688527 34.9688527 18.9984033 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 3 3 1 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 -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 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7231 1.7215 1.3359 1.3357 1.4204 1.207 1.3583 1.3794 1.1507 1.505 1.5174 1.5091 1.5087 1.5132 1.4682 1.0836 1.4747 1.0846 1.0912 1.0886 1.0914 1.0889 1.0914 1.091 1.3265 1.0835 1.5057 1.4681 1.0938 1.3912 1.384 1.3818 1.0833 1.3892 1.0815 1.3929 1.3753 1.0818 1.3849 1.389 1.3885 1.0823 1.387 1.0828 1.3875 1.0819 1.3892 1.082 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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 118.9455 119.4172 117.5841 120.0538 120.52 116.0173 113.0179 121.6914 114.1466 118.5365 115.8409 115.2624 121.9102 114.3192 123.1648 116.6933 111.8817 109.5189 113.6194 110.6361 107.1596 107.5519 108.1244 113.0996 110.3476 110.0991 107.9971 107.4456 107.6572 125.2359 118.0223 116.7418 122.4372 113.2482 124.3119 113.4507 124.1209 122.4284 106.3233 110.2951 111.271 110.6863 110.4872 107.8065 118.671 120.6099 120.6565 120.0056 120.1777 119.8127 119.6089 120.54 119.8492 124.2558 117.0824 118.6428 119.2749 120.9082 119.802 118.275 119.9575 121.7675 117.2561 121.5825 121.1096 119.2264 120.0547 120.7181 119.0201 120.6951 120.2848 120.4375 119.3569 120.2037 120.5785 119.3868 120.0323 119.6197 120.2398 120.1398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 18 16 16 8 8 -1 -2 182.1382 estimate D2E/DX2|estimate D2E/DX2 181.2923 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 4.231 -175.1947 -178.0517 61.8982 -57.6957 26.4026 -155.2045 -132.0125 50.5793 141.7333 -3.9998 -2.5556 -148.2887 -6.107 -145.8541 136.3445 -3.4026 -92.962 26.8173 148.6531 -162.7717 -42.9923 78.8434 53.7445 173.5238 -64.6404 -38.6902 82.4032 -158.8986 30.2902 151.3836 -89.9182 175.5113 -63.3953 55.3029 -137.368 8.4147 6.0596 151.8423 -133.8642 46.1003 155.1489 -24.8866 11.5169 -168.5186 68.4319 -110.9813 -3.7336 176.8533 -150.9541 29.6328 -0.1444 179.8457 179.8907 -0.1192 -56.0229 121.1178 63.7732 -119.0861 -176.8843 0.2564 175.1734 -4.0974 -1.966 178.7632 -176.8801 2.6139 0.2035 179.6976 -179.4812 2.1491 -0.2078 -178.5774 1.3163 179.9107 -178.1813 0.4131 0.8726 -179.1118 179.3591 -0.6253 178.9013 -1.1145 0.2911 -179.7248 -177.316 2.376 0.1052 179.7972 177.9471 -2.0543 0.6382 -179.3632 -0.8097 179.6795 179.5005 -0.0103 -0.6888 179.8696 179.3126 -0.129 0.7597 -179.5439 -179.7337 -0.0373 -0.001 -179.6977 179.437 -0.2597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 791 A 762 A 1222 791 3078.7574372663 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= 762 RedAO= T EigKep= 1.00D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 6.97D-07 NBFU= 760 Berny optimization. local minimum Step number 42 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00190 0.00262 0.00325 0.00646 0.00949 0.01682 0.01820 0.01961 0.01985 0.02196 0.02222 0.02235 0.02241 0.02251 0.02257 0.02261 0.02265 0.02273 0.02277 0.02287 0.02294 0.02312 0.02324 0.02341 0.02364 0.02449 0.02529 0.02588 0.03104 0.03195 0.03570 0.03823 0.04610 0.05119 0.05619 0.05722 0.05923 0.05937 0.06527 0.06831 0.07686 0.08554 0.09895 0.10197 0.11131 0.11892 0.12978 0.15514 0.15671 0.15880 0.15971 0.15994 0.15999 0.16006 0.16011 0.16021 0.16062 0.16082 0.16094 0.16138 0.16197 0.16416 0.17050 0.17659 0.18526 0.19553 0.21497 0.22027 0.22242 0.22496 0.22926 0.23413 0.23731 0.24337 0.24434 0.24903 0.25008 0.25104 0.25305 0.26254 0.26755 0.27393 0.29373 0.29602 0.31465 0.31777 0.32202 0.33642 0.33720 0.34077 0.34512 0.34660 0.34697 0.34701 0.34737 0.35100 0.35380 0.35432 0.35561 0.35628 0.35714 0.35747 0.35771 0.35775 0.35798 0.35813 0.35835 0.36299 0.36489 0.37332 0.37914 0.40828 0.42803 0.43364 0.43568 0.44158 0.46277 0.47250 0.47488 0.47693 0.47903 0.48045 0.48485 0.49171 0.49840 0.50852 0.52120 0.57079 0.61146 0.62355 0.74564 1.02058 1.13664 1.34394 -2.44413116e-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 3.30823 3.31315 2.56477 2.55705 2.72863 2.30061 2.60133 2.65492 2.18088 2.85392 2.90414 2.86565 2.86532 2.90239 2.77993 2.04472 2.78662 2.04599 2.06606 2.05566 2.06766 2.06131 2.06820 2.06670 2.51604 2.04828 2.86322 2.78393 2.06312 2.63615 2.62976 2.62155 2.04065 2.63924 2.04653 2.63942 2.61069 2.04649 2.62289 2.63012 2.63885 2.04701 2.63187 2.04633 2.63540 2.04819 2.63859 2.04795 2.04782 2.08017 2.03697 2.05504 2.09902 2.09996 2.01721 1.97210 2.14216 1.99399 2.07649 1.98746 2.01194 2.13666 2.00173 2.12591 2.04936 1.95598 1.90808 1.96842 1.92279 1.88340 1.88739 1.89171 1.97192 1.91727 1.91399 1.89130 1.88218 1.88489 2.18564 2.06422 2.03333 2.13728 1.96761 2.17823 1.98025 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0.00001 0.00011 0.00013 0.00012 0.00014 0.00010 0.00012 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 3.30824 3.31316 2.56478 2.55705 2.72862 2.30061 2.60133 2.65492 2.18088 2.85392 2.90415 2.86565 2.86531 2.90238 2.77994 2.04472 2.78663 2.04599 2.06606 2.05566 2.06766 2.06131 2.06820 2.06671 2.51604 2.04828 2.86322 2.78393 2.06312 2.63615 2.62977 2.62156 2.04065 2.63924 2.04653 2.63942 2.61069 2.04649 2.62289 2.63011 2.63884 2.04701 2.63187 2.04634 2.63540 2.04819 2.63858 2.04794 2.04782 2.08017 2.03697 2.05500 2.09905 2.09998 2.01720 1.97210 2.14214 1.99400 2.07649 1.98748 2.01193 2.13666 2.00173 2.12592 2.04936 1.95597 1.90806 1.96843 1.92280 1.88339 1.88739 1.89171 1.97192 1.91728 1.91398 1.89131 1.88218 1.88490 2.18562 2.06423 2.03333 2.13729 1.96761 2.17822 1.98025 2.16982 2.13306 1.85556 1.91353 1.92564 1.94081 1.94112 1.88740 2.06212 2.11463 2.10621 2.10009 2.09992 2.08270 2.08245 2.10484 2.09587 2.15643 2.06180 2.06490 2.08258 2.12098 2.07936 2.06625 2.08763 2.12922 2.06743 2.09010 2.12555 2.07285 2.08907 2.12121 2.07598 2.08749 2.11952 2.10025 2.08526 2.09761 2.09792 2.08698 2.09828 2.09373 2.09527 2.09417 3.16235 3.16687 0.10705 -3.02313 -3.05100 1.13257 -0.94430 0.34954 -2.80340 -1.99278 1.16415 2.47218 -0.10755 -0.05646 -2.63619 -0.06006 -2.52857 2.40794 -0.06057 -1.57960 0.51566 2.63183 -2.80736 -0.71209 1.40408 0.99186 3.08712 -1.07990 -0.66792 1.44618 -2.76803 0.54297 2.65706 -1.55714 3.05975 -1.10935 0.95964 -2.36189 0.16999 0.10165 2.63353 -2.76574 0.37726 2.26320 -0.87698 -0.19125 2.95175 1.07582 -2.05405 -0.16230 2.99102 -2.72333 0.42999 -0.03143 3.12209 3.10877 -0.02090 -0.76592 2.35323 1.31596 -1.84807 -2.86263 0.25653 3.08396 -0.02459 -0.03531 3.13933 -3.11775 0.01500 0.00084 3.13359 -3.10749 0.04547 0.00138 -3.12884 0.02199 3.13850 -3.11081 0.00570 0.00141 3.12968 3.13226 -0.02266 3.11699 -0.01112 -0.00013 -3.12824 -3.12624 0.02619 -0.00032 -3.13107 3.13597 -0.02673 0.01025 3.13073 -0.00922 -3.13812 3.12132 -0.00758 -0.01069 3.12670 -3.13077 0.00662 0.00873 -3.12661 3.13754 0.00220 0.00138 3.13673 -3.13598 -0.00063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000855 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.774300e-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 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7506 1.7532 1.3572 1.3531 1.4439 1.2174 1.3766 1.4049 1.1541 1.5102 1.5368 1.5164 1.5163 1.5359 1.4711 1.082 1.4746 1.0827 1.0933 1.0878 1.0942 1.0908 1.0944 1.0937 1.3314 1.0839 1.5152 1.4732 1.0918 1.395 1.3916 1.3873 1.0799 1.3966 1.083 1.3967 1.3815 1.083 1.388 1.3918 1.3964 1.0832 1.3927 1.0829 1.3946 1.0839 1.3963 1.0837 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 119.1847 116.7098 117.745 120.265 120.3186 115.5774 112.9932 122.737 114.2471 118.9739 113.873 115.2758 122.4216 114.6909 121.8059 117.4195 112.0694 109.325 112.7824 110.1675 107.9107 108.1393 108.3868 112.9826 109.8513 109.6637 108.3637 107.8411 107.9964 125.2277 118.2712 116.5011 122.4572 112.7359 124.8034 113.4599 124.3221 122.215 106.3152 109.6365 110.3314 111.2005 111.218 108.1407 118.1503 121.16 120.677 120.3267 120.317 119.3295 119.3153 120.5986 120.0842 123.5537 118.1327 118.3105 119.3234 121.523 119.1383 118.3876 119.6129 121.9951 118.4548 119.754 121.7851 118.7657 119.695 121.5363 118.9452 119.6042 121.4392 120.3357 119.4763 120.1839 120.2017 119.5751 120.2227 119.9618 120.0502 119.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 18 16 8 -1 181.1885 -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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 6.1348 -173.2099 -174.8093 64.8916 -54.1043 20.0249 -160.6263 -114.1811 66.6972 141.6492 -6.1603 -3.2323 -151.0418 -3.4372 -144.8734 137.9677 -3.4684 -90.5175 29.5328 150.7797 -160.8632 -40.8129 80.434 56.8163 176.8666 -61.8865 -38.2768 82.8511 -158.6052 31.1021 152.23 -89.2263 175.3012 -63.5709 54.9728 -135.3244 9.7409 5.8251 150.8904 -158.4589 21.621 129.6782 -50.242 -10.9497 169.1301 61.6384 -117.6881 -9.3002 171.3733 -156.036 24.6375 -1.7989 178.8809 178.1226 -1.1976 -43.8903 134.8229 75.3918 -105.8951 -164.0224 14.6908 176.6977 -1.4088 -2.0219 179.8715 -178.6336 0.8602 0.0472 179.541 -178.0476 2.6047 0.0775 -179.2702 1.2599 179.8232 -178.2366 0.3267 0.0816 179.3183 179.4652 -1.2981 178.5907 -0.6369 -0.0071 -179.2348 -179.1208 1.5001 -0.0179 -179.3969 179.6793 -1.5304 0.5878 179.3781 -0.5292 -179.8016 178.8379 -0.4345 -0.6138 179.1462 -179.3811 0.3789 0.5004 -179.1411 179.7677 0.1261 0.0802 179.722 -179.6782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0583285232 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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0.1692309 0.1139117 0.0974819 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= 781 781 781 781 781 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= 762 RedAO= T EigKep= 1.08D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 6.21D-07 NBFU= 760 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= 781 781 781 781 781 MxSgAt= 47 MxSgA2= 47. 1 -1.36157434e+00 -5.00083232e-01 -3.59274509e-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 9 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 0.006912839 -0.013295642 0.001684609 -0.011205295 0.001937874 -0.011096504 0.003983935 -0.014503749 -0.003268938 -0.007414143 -0.010874346 -0.004225135 0.007462193 0.015690343 0.003605378 0.006868491 -0.010349516 0.000637624 0.000884619 0.001512557 0.007465124 -0.003432775 -0.000623814 0.006459659 -0.000836054 -0.007635157 -0.005354197 0.004061344 0.007710081 -0.003046473 0.002343389 -0.003191879 0.003234227 -0.003847287 0.002490280 0.000504742 0.000637427 0.004664559 0.001626578 -0.012321619 -0.002104008 -0.003879008 0.002183338 0.004762733 0.004596542 0.012076682 0.000284220 0.002367122 -0.000461344 0.000334690 0.000238268 0.000900561 0.000593088 -0.002800228 -0.003300333 0.002509741 0.004516803 0.003169081 0.003424453 -0.002932832 0.002096103 0.004324293 -0.002972809 0.004303806 -0.000105945 -0.004100915 -0.001356318 0.009169400 0.001742218 -0.007789291 0.001067885 0.003533635 0.003136243 -0.002525901 0.003410194 -0.000293502 0.001124377 -0.005643708 -0.001122462 -0.001346491 0.004905935 -0.003680157 0.001875983 -0.003090263 -0.004721796 0.000084957 0.001405022 0.000671369 0.001332602 0.000306113 0.001258121 -0.000120980 0.000489302 -0.001628276 -0.001105993 0.000218000 0.001447604 0.000435683 -0.001827372 0.000320475 0.001903055 0.001179199 -0.000054478 0.000511128 -0.001449889 -0.001029419 -0.001914151 0.000430514 0.000790303 0.000972691 0.001834213 -0.000314674 0.000170925 0.000189606 -0.002182634 0.000605572 0.000265838 -0.000050606 -0.000456933 -0.001007562 0.000441623 0.001033538 -0.000500901 0.000455468 -0.001384409 -0.000252793 0.001510256 0.000136462 -0.000564745 0.001482456 0.000293533 0.000141406 -0.000279005 -0.000473223 0.001471381 -0.000707937 0.000896113 -0.000999020 -0.001368322 0.000159322 0.000554045 0.015690343 0.004299741 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.22431123354 -2150.22440729975 -0.000096066204 -2150.22440569967 0.000001600077 -2150.22440912486 -0.000003425189 -2150.22440914944 -0.000000024585 -2150.22440916099 -0.000000011541 -2150.22440916443 -0.000000003443 -2150.22440916509 -0.000000000663 -2150.22440916479 0.000000000299 -2150.22440916482 -0.000000000023 -2150.22440916469 0.000000000129 -2150.22440916 11 2.143018976944e+03 -1.127761469401e+04 3.872642671176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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) PT264039.300S Mon Oct 7 21:56:11 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 F 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 0.468152 0.506903 -0.176031 0.174936 -0.324236 -0.025861 -0.364381 0.295795 0.959523 -0.618555 -0.604420 -0.411576 -1.773754 -0.018402 -0.339475 0.284051 1.043858 -0.340149 0.672609 -0.668421 -0.719458 0.203053 -0.733051 -0.984273 -0.030112 0.541132 -0.161478 0.136634 -0.311954 0.223331 0.207266 0.169688 0.152954 0.171043 0.154184 0.163986 0.171220 0.200154 0.253980 0.228634 0.171055 0.181347 0.166259 0.189160 0.169045 0.183414 0.162217 -0.00000 -101.57396 -101.57284 -24.70530 -19.19329 -19.18060 -19.13375 -14.33637 -10.32677 -10.29336 -10.28884 -10.27292 -10.25932 -10.24331 -10.23616 -10.20939 -10.20934 -10.20182 -10.20033 -10.19988 -10.19359 -10.19200 -10.19198 -10.18235 -10.18230 -10.18176 -10.18172 -10.17770 -10.16043 -10.15785 -9.48863 -9.48719 -7.25339 -7.25205 -7.24332 -7.24302 -7.24182 -7.24163 -1.24276 -1.13488 -1.09549 -1.04590 -0.93581 -0.92459 -0.89628 -0.88806 -0.86582 -0.84455 -0.82141 -0.77965 -0.77472 -0.75926 -0.75740 -0.74293 -0.72946 -0.69353 -0.67477 -0.65925 -0.63399 -0.62303 -0.61919 -0.60293 -0.58348 -0.56861 -0.55808 -0.55590 -0.54711 -0.51944 -0.51241 -0.50805 -0.50294 -0.49242 -0.49066 -0.48598 -0.47701 -0.47465 -0.45993 -0.45626 -0.45345 -0.44269 -0.43931 -0.43425 -0.43019 -0.42200 -0.41655 -0.41242 -0.41131 -0.40439 -0.40012 -0.39318 -0.39231 -0.38572 -0.38049 -0.37728 -0.37420 -0.37052 -0.36473 -0.35988 -0.35432 -0.35209 -0.34519 -0.34225 -0.33941 -0.33810 -0.33414 -0.32288 -0.30974 -0.28950 -0.27417 -0.26530 -0.26296 -0.24755 -0.24336 -0.04377 -0.03656 -0.02896 -0.02305 -0.01899 -0.01669 -0.01102 -0.00069 0.00126 0.00883 0.00970 0.01526 0.01830 0.02037 0.02561 0.03006 0.03412 0.03652 0.03868 0.04311 0.04627 0.05295 0.05357 0.05746 0.06159 0.06559 0.06803 0.07076 0.07288 0.07895 0.08171 0.08349 0.08778 0.08905 0.09198 0.09579 0.09840 0.09911 0.10319 0.10525 0.10741 0.10969 0.11363 0.11513 0.11945 0.12063 0.12397 0.12414 0.12750 0.12885 0.13035 0.13597 0.13773 0.13878 0.14322 0.14375 0.14555 0.14948 0.15272 0.15486 0.15645 0.15912 0.16229 0.16541 0.16714 0.16885 0.17184 0.17527 0.18000 0.18127 0.18283 0.18413 0.18811 0.18914 0.19148 0.19479 0.19763 0.20002 0.20338 0.20504 0.20614 0.20884 0.21289 0.21458 0.21492 0.21713 0.22146 0.22324 0.22424 0.22691 0.22926 0.23101 0.23124 0.23401 0.23476 0.23597 0.23936 0.24317 0.24385 0.24517 0.24811 0.24900 0.25225 0.25709 0.25856 0.25950 0.26001 0.26362 0.26769 0.26897 0.26979 0.27097 0.27548 0.27797 0.28018 0.28066 0.28424 0.28710 0.29204 0.29337 0.29533 0.29985 0.30108 0.30591 0.30808 0.30980 0.31408 0.31811 0.31992 0.32310 0.32644 0.32986 0.33070 0.33312 0.33736 0.34000 0.34245 0.34320 0.34880 0.35171 0.35532 0.35893 0.36386 0.36568 0.36694 0.37225 0.37340 0.37568 0.38104 0.38371 0.38745 0.39260 0.39567 0.39919 0.40353 0.40945 0.41116 0.42098 0.42416 0.42640 0.43272 0.43668 0.45194 0.45422 0.45784 0.46166 0.46699 0.47624 0.48380 0.48941 0.49155 0.49929 0.50180 0.50251 0.51199 0.52093 0.52638 0.53199 0.53459 0.53992 0.55088 0.55615 0.56679 0.56759 0.56835 0.57211 0.57396 0.57988 0.58646 0.59090 0.59447 0.59801 0.60309 0.60651 0.61216 0.62090 0.62260 0.62855 0.63476 0.63615 0.63998 0.64389 0.64757 0.65348 0.66004 0.66516 0.66775 0.67035 0.67412 0.67774 0.68152 0.68324 0.68763 0.69231 0.69745 0.70162 0.70215 0.70334 0.70696 0.71081 0.71483 0.72213 0.72580 0.72894 0.73359 0.73526 0.74218 0.74540 0.75006 0.75139 0.75402 0.76005 0.76458 0.76694 0.77062 0.77579 0.78069 0.78837 0.79071 0.79782 0.79902 0.80674 0.80798 0.82192 0.82308 0.83081 0.83448 0.84091 0.84409 0.84853 0.85253 0.85527 0.86222 0.86433 0.86924 0.87477 0.87679 0.89177 0.89539 0.90074 0.90679 0.90867 0.91053 0.92046 0.92573 0.93174 0.93593 0.93719 0.94803 0.94893 0.95677 0.96067 0.96795 0.97431 0.97963 0.98184 0.98321 0.98992 0.99469 1.00264 1.00996 1.01459 1.01901 1.02741 1.03463 1.03863 1.04941 1.05693 1.06116 1.06356 1.07175 1.07510 1.08275 1.09208 1.09780 1.10975 1.11692 1.12008 1.13003 1.13978 1.14387 1.15544 1.15731 1.17757 1.17973 1.18501 1.18876 1.19507 1.21251 1.21901 1.22473 1.23224 1.25081 1.26047 1.26562 1.28179 1.29044 1.29578 1.30443 1.31600 1.32371 1.33270 1.34103 1.35402 1.37664 1.38373 1.39540 1.40606 1.41352 1.42631 1.44017 1.44072 1.44967 1.45573 1.45889 1.46706 1.47808 1.48564 1.48993 1.49982 1.50894 1.51818 1.52669 1.52951 1.53547 1.54017 1.54503 1.55402 1.55716 1.56715 1.57077 1.57525 1.57817 1.58718 1.59033 1.59541 1.59934 1.60746 1.61280 1.61992 1.63214 1.63760 1.64706 1.65096 1.65514 1.65977 1.66769 1.67379 1.68454 1.69060 1.69618 1.70120 1.70551 1.71585 1.71809 1.72178 1.73401 1.74274 1.74736 1.75422 1.76104 1.77019 1.78058 1.78931 1.79536 1.79893 1.81092 1.81576 1.81905 1.82753 1.84426 1.84817 1.84839 1.85970 1.87087 1.87763 1.88705 1.89862 1.90313 1.91148 1.92098 1.92766 1.93088 1.94229 1.94728 1.95204 1.95948 1.96731 1.97447 1.98303 1.98815 1.99818 2.00625 2.00961 2.01828 2.02871 2.03679 2.04048 2.04645 2.05306 2.06567 2.06950 2.07387 2.07785 2.08597 2.09134 2.09897 2.10352 2.10489 2.12124 2.12632 2.15233 2.16765 2.17407 2.19842 2.20473 2.21323 2.22665 2.22949 2.23406 2.23876 2.25010 2.26849 2.27236 2.28749 2.30742 2.31498 2.32460 2.33553 2.33955 2.34005 2.35809 2.37427 2.39281 2.41098 2.42262 2.43657 2.44483 2.46292 2.47170 2.48130 2.48814 2.49804 2.50941 2.52390 2.53929 2.54278 2.55188 2.56798 2.57484 2.58349 2.59132 2.59936 2.60732 2.62731 2.62830 2.65493 2.66054 2.67101 2.68137 2.68648 2.70314 2.70872 2.72098 2.72925 2.73518 2.74459 2.75215 2.75849 2.76210 2.76853 2.76958 2.77323 2.77983 2.78979 2.79895 2.80237 2.80867 2.81530 2.82100 2.82652 2.83443 2.83827 2.84760 2.86243 2.86879 2.87579 2.88285 2.89534 2.90062 2.90966 2.91242 2.92717 2.93678 2.94561 2.95060 2.95843 2.96054 2.97687 2.98658 2.99841 3.00525 3.02160 3.03679 3.05280 3.06186 3.06754 3.09479 3.09828 3.10267 3.11632 3.12393 3.13809 3.15236 3.15850 3.16754 3.17234 3.18284 3.19452 3.20321 3.21891 3.24547 3.26188 3.26825 3.30279 3.31283 3.33635 3.35688 3.36489 3.37672 3.38670 3.40118 3.43080 3.44900 3.46338 3.52873 3.55906 3.56447 3.58418 3.59414 3.63971 3.66055 3.66983 3.71076 3.71344 3.73481 3.76699 3.77699 3.80235 3.82236 3.83975 3.85763 3.86706 3.88914 3.89770 3.96109 3.96803 3.99428 4.00892 4.02038 4.03665 4.06046 4.10143 4.12870 4.13939 4.14976 4.15812 4.17659 4.18964 4.22906 4.24819 4.32129 4.35086 4.53360 4.56985 4.65457 4.83994 4.85645 4.86562 5.10086 5.12961 5.14842 5.23404 5.43109 5.44663 5.65126 5.86357 5.87624 6.33207 6.46080 6.74506 9.75778 9.82795 23.52902 23.55909 23.62800 23.77825 23.80878 23.86212 23.88850 23.91355 23.94549 23.96049 23.98158 23.99257 24.01422 24.03184 24.04533 24.08054 24.09154 24.09663 24.17207 24.18480 24.19611 24.34510 25.83992 25.95857 25.98945 26.21084 26.54343 26.59734 35.86971 49.93609 49.98526 50.01077 66.80024 215.74889 215.83059 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 F 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 0.368052 0.551684 -0.197794 0.144125 -0.326377 -0.026871 -0.351684 0.091230 0.886549 -0.385189 -0.526206 -0.364115 -1.559123 -0.087684 -0.393988 0.383652 0.641143 -0.411724 1.067716 -0.528905 -0.534643 0.046485 -0.937370 -0.376936 -0.224935 0.063741 -0.038130 0.067245 -0.371405 0.203292 0.207657 0.177490 0.140350 0.172978 0.157883 0.171621 0.174936 0.199003 0.256524 0.233947 0.170814 0.184453 0.170625 0.183226 0.171147 0.189716 0.165796 -0.00000 -1.55343799e+00 -5.03025993e-01 1.79876433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9484 -1.2786 0.4572 4.1754 -184.3461 -225.8950 -171.2255 -1.7892 -22.7253 -16.6480 9.4761 -32.0728 22.5967 -1.7892 -22.7253 -16.6480 -68.6293 -142.6703 2.7058 -64.3198 54.2573 -18.4914 30.1097 -15.4596 -45.0019 -49.9372 -8282.2023 -5863.3689 -2912.2494 -56.1217 -242.4519 -104.2858 -68.2493 -129.6380 -112.7078 -2400.5719 -1787.1766 -1353.6268 -178.5993 -163.2717 -46.2601 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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Gaussian 16 GINC-GARGANTILLA APULGAR Optimization Cyfluthrin_beta CONF64 water EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 416.1447031999997 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Optimization Cyfluthrin_beta CONF64 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 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 34.9688527 34.9688527 18.9984033 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 3 3 1 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 14.2400000 14.2400000 6.7500000 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 (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 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7506 1.7532 1.3572 1.3531 1.4439 1.2174 1.3766 1.4049 1.1541 1.5102 1.5368 1.5164 1.5163 1.5359 1.4711 1.082 1.4746 1.0827 1.0933 1.0878 1.0942 1.0908 1.0944 1.0937 1.3314 1.0839 1.5152 1.4732 1.0918 1.395 1.3916 1.3873 1.0799 1.3966 1.083 1.3967 1.3815 1.083 1.388 1.3918 1.3964 1.0832 1.3927 1.0829 1.3946 1.0839 1.3963 1.0837 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 119.1847 116.7098 117.745 120.265 120.3186 115.5774 112.9932 122.737 114.2471 118.9739 113.873 115.2758 122.4216 114.6909 121.8059 117.4195 112.0694 109.325 112.7824 110.1675 107.9107 108.1393 108.3868 112.9826 109.8513 109.6637 108.3637 107.8411 107.9964 125.2277 118.2712 116.5011 122.4572 112.7359 124.8034 113.4599 124.3221 122.215 106.3152 109.6365 110.3314 111.2005 111.218 108.1407 118.1503 121.16 120.677 120.3267 120.317 119.3295 119.3153 120.5986 120.0842 123.5537 118.1327 118.3105 119.3234 121.523 119.1383 118.3876 119.6129 121.9951 118.4548 119.754 121.7851 118.7657 119.695 121.5363 118.9452 119.6042 121.4392 120.3357 119.4763 120.1839 120.2017 119.5751 120.2227 119.9618 120.0502 119.9871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 18 18 16 16 8 8 -1 -2 181.1885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.4486 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 6.1348 -173.2099 -174.8093 64.8916 -54.1043 20.0249 -160.6263 -114.1811 66.6972 141.6492 -6.1603 -3.2323 -151.0418 -3.4372 -144.8734 137.9677 -3.4684 -90.5175 29.5328 150.7797 -160.8632 -40.8129 80.434 56.8163 176.8666 -61.8865 -38.2768 82.8511 -158.6052 31.1021 152.23 -89.2263 175.3012 -63.5709 54.9728 -135.3244 9.7409 5.8251 150.8904 -158.4589 21.621 129.6782 -50.242 -10.9497 169.1301 61.6384 -117.6881 -9.3002 171.3733 -156.036 24.6375 -1.7989 178.8809 178.1226 -1.1976 -43.8903 134.8229 75.3918 -105.8951 -164.0224 14.6908 176.6977 -1.4088 -2.0219 179.8715 -178.6336 0.8602 0.0472 179.541 -178.0476 2.6047 0.0775 -179.2702 1.2599 179.8232 -178.2366 0.3267 0.0816 179.3183 179.4652 -1.2981 178.5907 -0.6369 -0.0071 -179.2348 -179.1208 1.5001 -0.0179 -179.3969 179.6793 -1.5304 0.5878 179.3781 -0.5292 -179.8016 178.8379 -0.4345 -0.6138 179.1462 -179.3811 0.3789 0.5004 -179.1411 179.7677 0.1261 0.0802 179.722 -179.6782 -0.0364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00145 0.00201 0.00220 0.00237 0.00603 0.01287 0.01538 0.01615 0.01725 0.01732 0.01784 0.01799 0.01849 0.01860 0.01946 0.02014 0.02084 0.02135 0.02226 0.02250 0.02271 0.02486 0.02533 0.02628 0.02652 0.02879 0.02913 0.02928 0.02965 0.03116 0.03454 0.03622 0.04009 0.04359 0.04416 0.04537 0.04628 0.05105 0.05815 0.06088 0.06385 0.06552 0.07498 0.07729 0.09575 0.09786 0.10530 0.10618 0.10875 0.10972 0.11292 0.11791 0.11851 0.12049 0.12124 0.12217 0.12331 0.12360 0.12482 0.13120 0.13587 0.13690 0.14423 0.14822 0.15493 0.16021 0.16836 0.17450 0.17876 0.18135 0.18741 0.18808 0.19052 0.19365 0.19414 0.19790 0.20547 0.20991 0.21380 0.21899 0.22339 0.23074 0.23948 0.25068 0.26185 0.26867 0.28040 0.28789 0.29517 0.29787 0.30008 0.30802 0.31842 0.32405 0.33026 0.33120 0.33536 0.33602 0.33836 0.34375 0.34476 0.35118 0.35268 0.35421 0.35678 0.35695 0.35865 0.35892 0.35981 0.36009 0.36021 0.36049 0.36227 0.36476 0.36947 0.37493 0.39828 0.40043 0.40927 0.42150 0.43999 0.44229 0.46212 0.46576 0.46672 0.47438 0.50764 0.51299 0.54530 0.58295 0.63287 0.79321 1.17186 1.20756 Angle between quadratic step and forces= 80.48 degrees. 1 2 0.00033237 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 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 3.30823 3.31315 2.56477 2.55705 2.72863 2.30061 2.60133 2.65492 2.18088 2.85392 2.90414 2.86565 2.86532 2.90239 2.77993 2.04472 2.78662 2.04599 2.06606 2.05566 2.06766 2.06131 2.06820 2.06670 2.51604 2.04828 2.86322 2.78393 2.06312 2.63615 2.62976 2.62155 2.04065 2.63924 2.04653 2.63942 2.61069 2.04649 2.62289 2.63012 2.63885 2.04701 2.63187 2.04633 2.63540 2.04819 2.63859 2.04795 2.04782 2.08017 2.03697 2.05504 2.09902 2.09996 2.01721 1.97210 2.14216 1.99399 2.07649 1.98746 2.01194 2.13666 2.00173 2.12591 2.04936 1.95598 1.90808 1.96842 1.92279 1.88340 1.88739 1.89171 1.97192 1.91727 1.91399 1.89130 1.88218 1.88489 2.18564 2.06422 2.03333 2.13728 1.96761 2.17823 1.98025 2.16983 2.13305 1.85555 1.91352 1.92565 1.94082 1.94112 1.88741 2.06211 2.11464 2.10621 2.10010 2.09993 2.08269 2.08245 2.10484 2.09586 2.15642 2.06180 2.06491 2.08259 2.12098 2.07936 2.06625 2.08764 2.12922 2.06743 2.09010 2.12555 2.07285 2.08907 2.12121 2.07599 2.08749 2.11951 2.10025 2.08526 2.09761 2.09792 2.08698 2.09828 2.09373 2.09527 2.09417 3.16234 3.16688 0.10707 -3.02308 -3.05100 1.13257 -0.94430 0.34950 -2.80346 -1.99284 1.16409 2.47225 -0.10752 -0.05641 -2.63618 -0.05999 -2.52852 2.40799 -0.06054 -1.57983 0.51545 2.63160 -2.80759 -0.71232 1.40384 0.99163 3.08690 -1.08012 -0.66806 1.44603 -2.76818 0.54283 2.65691 -1.55729 3.05958 -1.10952 0.95946 -2.36186 0.17001 0.10167 2.63353 -2.76563 0.37736 2.26331 -0.87689 -0.19111 2.95188 1.07579 -2.05404 -0.16232 2.99103 -2.72334 0.43000 -0.03140 3.12206 3.10883 -0.02090 -0.76603 2.35310 1.31583 -1.84822 -2.86273 0.25640 3.08396 -0.02459 -0.03529 3.13935 -3.11774 0.01501 0.00082 3.13358 -3.10752 0.04546 0.00135 -3.12885 0.02199 3.13851 -3.11081 0.00570 0.00142 3.12970 3.13226 -0.02266 3.11700 -0.01112 -0.00012 -3.12824 -3.12625 0.02618 -0.00031 -3.13107 3.13600 -0.02671 0.01026 3.13074 -0.00924 -3.13813 3.12131 -0.00758 -0.01071 3.12669 -3.13079 0.00661 0.00873 -3.12660 3.13754 0.00220 0.00140 3.13674 -3.13598 -0.00064 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 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3.31314 2.56479 2.55707 2.72861 2.30060 2.60133 2.65493 2.18088 2.85389 2.90416 2.86565 2.86532 2.90237 2.77995 2.04472 2.78662 2.04599 2.06606 2.05566 2.06766 2.06131 2.06819 2.06670 2.51604 2.04828 2.86323 2.78393 2.06312 2.63614 2.62978 2.62157 2.04065 2.63923 2.04653 2.63941 2.61070 2.04649 2.62289 2.63011 2.63884 2.04701 2.63187 2.04634 2.63540 2.04819 2.63858 2.04794 2.04782 2.08017 2.03698 2.05501 2.09904 2.10001 2.01718 1.97210 2.14217 1.99399 2.07655 1.98745 2.01190 2.13665 2.00172 2.12593 2.04937 1.95598 1.90806 1.96842 1.92280 1.88339 1.88740 1.89171 1.97191 1.91727 1.91398 1.89131 1.88218 1.88491 2.18561 2.06425 2.03333 2.13728 1.96761 2.17823 1.98024 2.16981 2.13308 1.85555 1.91357 1.92564 1.94080 1.94112 1.88739 2.06212 2.11462 2.10622 2.10009 2.09993 2.08270 2.08244 2.10483 2.09588 2.15643 2.06180 2.06490 2.08258 2.12098 2.07935 2.06625 2.08763 2.12923 2.06741 2.09011 2.12556 2.07285 2.08907 2.12122 2.07597 2.08749 2.11952 2.10025 2.08526 2.09761 2.09792 2.08699 2.09827 2.09373 2.09527 2.09416 3.16235 3.16687 0.10713 -3.02303 -3.05118 1.13239 -0.94448 0.34968 -2.80328 -1.99304 1.16392 2.47209 -0.10760 -0.05654 -2.63624 -0.06007 -2.52856 2.40793 -0.06055 -1.57933 0.51592 2.63209 -2.80710 -0.71185 1.40433 0.99211 3.08737 -1.07965 -0.66786 1.44623 -2.76796 0.54302 2.65711 -1.55709 3.05981 -1.10929 0.95971 -2.36189 0.17004 0.10163 2.63356 -2.76590 0.37707 2.26299 -0.87723 -0.19144 2.95154 1.07591 -2.05394 -0.16219 2.99115 -2.72327 0.43006 -0.03145 3.12203 3.10878 -0.02091 -0.76597 2.35318 1.31595 -1.84809 -2.86266 0.25649 3.08394 -0.02462 -0.03532 3.13931 -3.11774 0.01501 0.00083 3.13358 -3.10749 0.04549 0.00139 -3.12881 0.02200 3.13851 -3.11080 0.00571 0.00142 3.12969 3.13226 -0.02267 3.11698 -0.01112 -0.00013 -3.12824 -3.12622 0.02620 -0.00033 -3.13108 3.13596 -0.02674 0.01026 3.13074 -0.00923 -3.13813 3.12132 -0.00758 -0.01070 3.12669 -3.13078 0.00661 0.00874 -3.12661 3.13755 0.00220 0.00138 3.13673 -3.13598 -0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001347 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.232540e-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 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7506 1.7532 1.3572 1.3531 1.4439 1.2174 1.3766 1.4049 1.1541 1.5102 1.5368 1.5164 1.5163 1.5359 1.4711 1.082 1.4746 1.0827 1.0933 1.0878 1.0942 1.0908 1.0944 1.0937 1.3314 1.0839 1.5152 1.4732 1.0918 1.395 1.3916 1.3873 1.0799 1.3966 1.083 1.3967 1.3815 1.083 1.388 1.3918 1.3964 1.0832 1.3927 1.0829 1.3946 1.0839 1.3963 1.0837 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 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 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 119.1847 116.7098 117.745 120.265 120.3186 115.5774 112.9932 122.737 114.2471 118.9739 113.873 115.2758 122.4216 114.6909 121.8059 117.4195 112.0694 109.325 112.7824 110.1675 107.9107 108.1393 108.3868 112.9826 109.8513 109.6637 108.3637 107.8411 107.9964 125.2277 118.2712 116.5011 122.4572 112.7359 124.8034 113.4599 124.3221 122.215 106.3152 109.6365 110.3314 111.2005 111.218 108.1407 118.1503 121.16 120.677 120.3267 120.317 119.3295 119.3153 120.5986 120.0842 123.5537 118.1327 118.3105 119.3234 121.523 119.1383 118.3876 119.6129 121.9951 118.4548 119.754 121.7851 118.7657 119.695 121.5363 118.9452 119.6042 121.4392 120.3357 119.4763 120.1839 120.2017 119.5751 120.2227 119.9618 120.0502 119.9871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 18 16 8 -1 181.1885 -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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 6.1348 -173.2099 -174.8093 64.8916 -54.1043 20.0249 -160.6263 -114.1811 66.6972 141.6492 -6.1603 -3.2323 -151.0418 -3.4372 -144.8734 137.9677 -3.4684 -90.5175 29.5328 150.7797 -160.8632 -40.8129 80.434 56.8163 176.8666 -61.8865 -38.2768 82.8511 -158.6052 31.1021 152.23 -89.2263 175.3012 -63.5709 54.9728 -135.3244 9.7409 5.8251 150.8904 -158.4589 21.621 129.6782 -50.242 -10.9497 169.1301 61.6384 -117.6881 -9.3002 171.3733 -156.036 24.6375 -1.7989 178.8809 178.1226 -1.1976 -43.8903 134.8229 75.3918 -105.8951 -164.0224 14.6908 176.6977 -1.4088 -2.0219 179.8715 -178.6336 0.8602 0.0472 179.541 -178.0476 2.6047 0.0775 -179.2702 1.2599 179.8232 -178.2366 0.3267 0.0816 179.3183 179.4652 -1.2981 178.5907 -0.6369 -0.0071 -179.2348 -179.1208 1.5001 -0.0179 -179.3969 179.6793 -1.5304 0.5878 179.3781 -0.5292 -179.8016 178.8379 -0.4345 -0.6138 179.1462 -179.3811 0.3789 0.5004 -179.1411 179.7677 0.1261 0.0802 179.722 -179.6782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 791 A 762 A 762 1222 791 112 112 3111.7724004563 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 -0.0615913986 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.929579 0.000000 6.709374 9.625839 0.000000 4.561294 6.465488 6.145542 0.000000 6.073976 7.243524 8.224901 2.254165 0.000000 5.524809 8.211154 2.691137 4.973685 7.183162 0.000000 7.846803 9.736594 7.026060 3.406522 3.603412 6.048922 0.000000 4.638942 5.294623 8.282660 3.108582 3.584403 6.279276 5.199700 0.000000 3.176745 4.112127 7.599760 2.815255 3.762605 5.819802 5.739426 1.510230 0.000000 4.411234 5.193581 8.159459 2.355379 2.388711 6.577672 4.929070 1.536806 1.535877 0.000000 5.348425 6.478189 7.661644 3.127230 3.985648 5.481480 4.384639 1.516436 2.590885 2.648438 0.000000 5.561258 5.448981 9.736970 4.561177 4.559474 7.615188 6.340612 1.516262 2.624513 2.583188 2.528825 0.000000 2.732387 2.708397 8.446678 4.116757 4.846309 6.741743 7.183296 2.616820 1.471078 2.590743 3.873968 3.071649 0.000000 4.988183 6.306255 7.494570 1.353133 1.217429 6.239631 3.757843 2.639375 2.630731 1.474618 3.094539 3.852466 3.830817 0.000000 1.750642 1.753243 8.196249 4.763789 5.765262 6.694131 8.025062 3.834682 2.489252 3.708519 4.918916 4.362072 1.331431 4.728822 0.000000 5.635333 7.780258 5.625789 1.443927 2.723340 4.931007 2.626941 4.434833 4.250820 3.707519 4.151025 5.864368 5.537370 2.412752 6.085927 0.000000 5.443519 7.983036 4.111830 2.368500 4.183615 3.696438 3.460726 5.197406 4.791435 4.697896 4.741900 6.702943 5.995942 3.650965 6.288144 1.515151 0.000000 6.835994 8.825920 6.331421 2.384305 2.954493 5.443587 1.154072 4.688397 4.960557 4.223268 4.071201 5.981517 6.369503 2.946793 7.111267 1.473193 2.465845 0.000000 5.065235 7.670862 3.622601 2.761762 4.885400 2.435252 3.952610 4.892763 4.519266 4.792567 4.222484 6.379471 5.716620 4.089361 5.965358 2.497205 1.394990 3.141632 0.000000 6.098556 8.765496 3.637889 3.555151 5.119492 4.180809 4.358587 6.507916 5.959545 5.866830 6.128238 8.014485 7.036077 4.751801 7.156217 2.532640 1.391611 3.444141 2.421458 0.000000 5.362697 8.148493 2.365458 4.072492 6.237515 1.376566 5.147947 5.999340 5.490974 6.001071 5.303294 7.450518 6.522074 5.409766 6.541430 3.782900 2.413463 4.423298 1.387266 2.805778 0.000000 6.380368 9.220861 2.367207 4.659356 6.433271 3.661553 5.451526 7.392692 6.749078 6.908539 6.926595 8.908368 7.732790 5.940537 7.674711 3.807510 2.406313 4.634118 2.787201 1.396626 2.429860 0.000000 6.028289 8.920435 1.357217 4.842827 6.883844 2.378848 5.766058 7.157705 6.529996 6.944947 6.563521 8.644463 7.487990 6.191792 7.380945 4.269007 2.754706 5.010332 2.390225 2.397713 1.396723 1.381520 0.000000 4.977403 7.391568 4.054184 4.779152 6.942093 1.404924 6.129355 5.372512 5.005812 5.934878 4.569839 6.579902 5.870122 5.885056 5.902530 5.104576 4.186318 5.559257 2.807984 5.006389 2.367969 4.776734 3.622094 0.000000 6.028115 8.152698 5.051368 5.423885 7.410891 2.399684 6.210062 5.544404 5.530864 6.379374 4.473935 6.580658 6.465739 6.399771 6.685977 5.748565 5.008125 5.876523 3.630570 5.946794 3.382254 5.796456 4.657471 1.387971 0.000000 3.686956 6.038472 4.688238 4.517495 6.651855 2.419034 6.593687 4.772255 4.123244 5.293003 4.340672 5.925510 4.743296 5.494558 4.618700 5.168681 4.427699 5.870961 3.214757 5.290278 3.027269 5.192934 4.189209 1.391798 2.428711 0.000000 6.042559 7.725451 6.358913 5.788248 7.589106 3.673854 6.747216 5.118231 5.270577 6.221167 4.102689 5.888143 6.068580 6.534356 6.380855 6.383809 5.902830 6.463807 4.582396 6.987716 4.577775 6.987739 5.910645 2.396221 1.396418 2.793379 0.000000 3.723710 5.460926 6.074007 4.942826 6.842397 3.685183 7.089445 4.265260 3.767414 5.097363 3.948423 5.142136 4.191604 5.644486 4.175593 5.859150 5.412583 6.447930 4.254351 6.432994 4.318678 6.492320 5.546696 2.398551 2.797231 1.392725 2.416501 0.000000 5.031837 6.435281 6.792922 5.567068 7.314747 4.173598 7.163218 4.461545 4.425141 5.597341 3.820034 5.120368 4.972580 6.174490 5.207381 6.431793 6.077492 6.727253 4.842431 7.199145 4.956315 7.287356 6.283358 2.768764 2.421164 2.417801 1.394592 1.396280 0.000000 2.746534 4.454571 6.529596 2.405519 3.979454 4.780514 5.433902 2.189457 1.082019 2.207900 2.687039 3.512989 2.166588 2.765899 2.710444 3.730794 3.975704 4.573127 3.568255 5.120096 4.448905 5.790546 5.489814 4.048177 4.728393 3.181365 4.674423 3.101622 3.935335 0.000000 4.898758 5.139364 9.138763 3.260945 2.611484 7.633195 5.660929 2.219028 2.250037 1.082693 3.517862 2.672348 2.772770 2.132245 3.916989 4.518573 5.616252 5.007071 5.825400 6.702517 7.033785 7.796829 7.919522 6.981675 7.424524 6.264876 7.189987 5.982041 6.481466 3.110764 0.000000 5.530188 6.541669 7.862106 4.058406 5.071609 5.450462 5.225388 2.142944 3.088523 3.529069 1.093310 2.745872 4.140517 4.139151 5.089114 5.059915 5.432540 4.978974 4.670634 6.805898 5.547169 7.443913 6.891929 4.341589 4.019533 4.118433 3.354292 3.464516 3.025357 3.130858 4.339979 0.000000 5.062743 6.670038 6.616958 2.451337 3.822575 4.536239 3.775784 2.181846 2.726383 2.848627 1.087807 3.485745 4.133094 2.866835 4.991642 3.312967 3.718815 3.328574 3.143954 5.106103 4.253552 5.861766 5.496669 3.786495 3.849322 3.708052 3.811351 3.659401 3.713500 2.407408 3.875461 1.763564 0.000000 6.371047 7.393444 8.297878 3.546513 3.905648 6.192039 3.972874 2.154261 3.461297 3.080248 1.094158 2.798572 4.735518 3.308097 5.871210 4.357200 5.142009 3.924591 4.776575 6.521200 5.936169 7.417814 7.153358 5.375240 5.128904 5.321075 4.781352 4.976517 4.695724 3.661516 3.795281 1.771261 1.769570 0.000000 5.519782 4.938175 10.316939 4.969646 4.719361 8.324499 7.030529 2.186424 2.821566 2.708421 3.489296 1.090798 2.821793 4.102443 4.093979 6.324445 7.225712 6.586479 7.021254 8.466835 8.095697 9.398238 9.216206 7.324475 7.458009 6.528285 6.787223 5.748610 5.896119 3.862023 2.392428 3.774640 4.342608 3.779249 0.000000 5.660731 5.420432 9.887836 5.245464 5.546713 7.593803 7.002309 2.150325 3.073187 3.466426 2.807294 1.094443 3.319369 4.736007 4.463220 6.552010 7.214130 6.669832 6.692034 8.543734 7.627040 9.312071 8.892420 6.424081 6.300831 5.743452 5.416464 4.754714 4.558220 3.828251 3.664671 2.577827 3.787607 3.205467 1.771966 0.000000 6.568004 6.507996 10.277719 4.914544 4.567668 8.152600 6.115094 2.147356 3.501709 3.071601 2.737279 1.093653 4.108889 4.091843 5.419578 6.074952 7.044656 5.940880 6.793592 8.378307 7.941371 9.347362 9.138514 7.158449 7.022256 6.671517 6.338400 5.941503 5.756271 4.323096 3.081328 3.026687 3.760891 2.558961 1.765476 1.770167 0.000000 3.699586 2.797350 9.510717 4.864277 5.189312 7.735896 7.739466 2.849016 2.202130 2.918994 4.256742 2.747974 1.083903 4.319824 2.058023 6.301117 6.911131 7.010949 6.670873 7.985941 7.536167 8.749571 8.531398 6.796787 7.266653 5.696004 6.723765 4.989802 5.591947 3.112603 2.749995 4.481283 4.740858 4.976315 2.172474 2.992955 3.759157 0.000000 6.011988 8.062621 6.120829 2.091007 2.624280 5.799363 3.146145 5.090812 4.802868 4.084212 5.030114 6.452791 5.957090 2.681636 6.453269 1.091757 2.164479 2.088962 3.398870 2.651015 4.559278 4.035692 4.785469 6.070028 6.796905 6.049570 7.443271 6.760569 7.424839 4.388998 4.700144 5.997161 4.289465 5.184623 6.769748 7.238207 6.647866 6.676607 0.000000 4.900741 7.273090 4.495753 2.520230 4.610853 2.684966 3.785622 4.027736 3.856838 4.190543 3.213529 5.468365 5.134686 3.702836 5.544916 2.685580 2.152421 3.089687 1.079864 3.399385 2.134995 3.867065 3.370868 2.505221 3.073094 2.841160 3.793531 3.600570 4.017299 2.976482 5.264733 3.602196 2.139775 3.809525 6.193896 5.720304 5.862109 6.022786 3.727764 0.000000 6.664832 9.205058 4.516538 3.907596 5.045964 5.263348 4.517937 6.994063 6.453536 6.155879 6.735641 8.466702 7.495922 4.912586 7.642884 2.751138 2.154922 3.626490 3.404698 1.082976 3.888565 2.154010 3.380710 6.062876 6.987476 6.274785 7.986785 7.365837 8.154089 5.724876 6.872260 7.516268 5.774116 7.039093 8.837521 9.099312 8.779011 8.393035 2.430292 4.296772 0.000000 7.121412 9.969789 2.590079 5.614561 7.258551 4.508955 6.292999 8.419877 7.719622 7.856681 7.997365 9.935336 8.636985 6.849532 8.495572 4.697672 3.399497 5.511010 3.869755 2.169087 3.399297 1.082957 2.130347 5.712576 6.747207 6.120408 7.976760 7.451212 8.284449 6.771012 8.698253 8.524585 6.936710 8.476604 10.385451 10.357231 10.380909 9.659641 4.748220 4.949583 2.505749 0.000000 7.006422 9.206570 5.007659 5.942554 7.872228 2.610769 6.163068 6.301307 6.404190 7.100409 5.085438 7.347872 7.435090 6.959940 7.703461 6.038438 5.232131 5.978227 3.908595 6.074376 3.558341 5.845144 4.704333 2.142304 1.083231 3.402174 2.169266 3.880191 3.411448 5.599564 8.162033 4.685796 4.412242 5.570305 8.276437 7.108748 7.674266 8.229176 7.088250 3.482659 7.108329 6.744327 0.000000 2.999878 5.647092 4.337319 4.406767 6.568660 2.638836 6.827983 5.066594 4.130799 5.297630 4.877809 6.289835 4.610584 5.427255 4.261207 5.028395 4.207038 5.966956 3.200264 4.885208 2.937760 4.737438 3.847226 2.144478 3.400589 1.082873 3.876004 2.164619 3.408050 3.128109 6.216114 4.835365 4.193147 5.879575 6.752337 6.222360 7.102205 5.643166 5.770511 3.114174 5.816841 5.588587 4.280624 0.000000 7.043564 8.538741 7.195803 6.538979 8.181437 4.544690 7.104343 5.631280 6.012733 6.857887 4.498483 6.220145 6.825566 7.191812 7.241797 7.096751 6.702606 6.983945 5.414154 7.815342 5.450987 7.840956 6.771978 3.378549 2.148075 3.877231 1.083857 3.400125 2.153966 5.531106 7.791408 3.636796 4.359966 4.992296 7.183125 5.667509 6.532913 7.373206 8.176676 4.585044 8.798900 8.828892 2.496409 4.959815 0.000000 3.054515 4.449300 6.743809 5.158397 6.910143 4.560870 7.673026 4.178936 3.461195 4.938919 4.244493 4.903223 3.511089 5.694778 3.321623 6.238973 5.920104 6.956585 4.914213 6.915770 5.060567 7.042421 6.199939 3.381365 3.880925 2.145705 3.399992 1.083726 2.155788 2.971946 5.691269 3.814944 4.120621 5.319388 5.331637 4.487610 5.830492 4.269638 7.042347 4.298488 7.775095 7.970047 4.963816 2.492511 4.297866 0.000000 5.448794 6.355115 7.870816 6.186560 7.722307 5.257235 7.794177 4.527136 4.642127 5.821380 4.028883 4.860354 5.003781 6.600170 5.313528 7.172472 6.974372 7.412294 5.802609 8.149499 6.011500 8.312361 7.345312 3.852390 3.402365 3.398676 2.152383 2.153232 1.083657 4.388303 6.591096 3.078044 4.205162 4.843088 5.608604 4.106352 5.488110 5.434945 8.145870 4.911815 9.067585 9.319856 4.309229 4.305413 2.482183 2.483405 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0264,-1.6382,-1.9934;-4.9523,-1.5285,-1.8954;4.6422,-2.2138,-1.5307;.2825,1.9811,-.4522;-.5677,4.068,-.5086;2.8769,-2.1542,.4996;2.5025,3.8213,1.3616;-2.148,1.4962,1.4243;-2.1684,.7228,.1273;-1.9933,2.2483,.0931;-.9541,1.3074,2.3401;-3.4372,1.7581,2.1782;-3.3965,.1338,-.4285;-.7236,2.8759,-.3176;-3.4395,-.8671,-1.3054;1.6212,2.4596,-.7048;2.4768,1.2301,-.9323;2.0976,3.2331,.4549;2.3091,.1435,-.0736;3.3869,1.1705,-1.9834;3.0193,-1.0299,-.2817;4.1356,.0071,-2.1746;3.9386,-1.0702,-1.3325;1.6956,-2.2538,1.2536;1.7891,-2.2142,2.6378;.4734,-2.4067,.6055;.621,-2.3313,3.3939;-.6864,-2.5105,1.3696;-.6148,-2.4739,2.7635;-1.259,.173,-.0766;-2.852,2.8424,-.1932;-1.1581,.4898,3.0366;-.042,1.0661,1.7987;-.7789,2.2163,2.9236;-4.2793,1.9745,1.5195;-3.6931,.8878,2.7905;-3.3055,2.6141,2.846;-4.35,.5378,-.1085;1.6313,3.115,-1.5779;1.6028,.1968,.7414;3.5108,2.0121,-2.6536;4.8515,-.0791,-2.9825;2.7569,-2.0841,3.1067;.4401,-2.4228,-.4768;.6804,-2.2987,4.4757;-1.645,-2.6159,.8752;-1.5198,-2.5504,3.3545; 0.1692309 0.1139117 0.0974819 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= 762 RedAO= T EigKep= 1.08D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 6.21D-07 NBFU= 760 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= 781 781 781 781 781 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22440916467 -2150.22440916 1 2.143018976827e+03 -1.127761469424e+04 3.872642671521e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14504 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 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= 7.26D-14 1.00D-09 XBig12= 3.00D+02 5.71D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.26D-14 1.00D-09 XBig12= 5.71D+01 9.67D-01. 141 vectors produced by pass 2 Test12= 7.26D-14 1.00D-09 XBig12= 7.16D-01 6.74D-02. 141 vectors produced by pass 3 Test12= 7.26D-14 1.00D-09 XBig12= 4.18D-03 7.10D-03. 141 vectors produced by pass 4 Test12= 7.26D-14 1.00D-09 XBig12= 1.41D-05 2.83D-04. 135 vectors produced by pass 5 Test12= 7.26D-14 1.00D-09 XBig12= 2.66D-08 1.38D-05. 61 vectors produced by pass 6 Test12= 7.26D-14 1.00D-09 XBig12= 4.23D-11 4.70D-07. 3 vectors produced by pass 7 Test12= 7.26D-14 1.00D-09 XBig12= 6.45D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 904 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 422.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 429.974 14.511 411.431 -32.773 14.643 425.269 447.457 5.827 436.975 -29.391 20.313 453.920 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT76398.900S Tue Oct 8 00:35:46 2024 -101.57396 -101.57284 -24.70530 -19.19329 -19.18060 -19.13375 -14.33637 -10.32677 -10.29336 -10.28884 -10.27292 -10.25932 -10.24331 -10.23616 -10.20939 -10.20934 -10.20182 -10.20033 -10.19988 -10.19359 -10.19200 -10.19198 -10.18235 -10.18230 -10.18176 -10.18172 -10.17770 -10.16043 -10.15785 -9.48863 -9.48719 -7.25339 -7.25205 -7.24332 -7.24302 -7.24182 -7.24163 -1.24276 -1.13488 -1.09549 -1.04590 -0.93581 -0.92459 -0.89628 -0.88806 -0.86582 -0.84455 -0.82141 -0.77965 -0.77472 -0.75926 -0.75740 -0.74293 -0.72946 -0.69353 -0.67477 -0.65925 -0.63399 -0.62303 -0.61919 -0.60293 -0.58348 -0.56861 -0.55808 -0.55590 -0.54711 -0.51944 -0.51241 -0.50805 -0.50294 -0.49242 -0.49066 -0.48598 -0.47701 -0.47465 -0.45993 -0.45626 -0.45345 -0.44269 -0.43931 -0.43425 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2.52390 2.53929 2.54278 2.55188 2.56798 2.57484 2.58349 2.59132 2.59936 2.60732 2.62731 2.62830 2.65493 2.66054 2.67101 2.68137 2.68648 2.70314 2.70872 2.72098 2.72925 2.73518 2.74459 2.75215 2.75849 2.76210 2.76853 2.76958 2.77323 2.77983 2.78979 2.79895 2.80237 2.80867 2.81530 2.82100 2.82652 2.83443 2.83827 2.84760 2.86243 2.86879 2.87579 2.88285 2.89534 2.90062 2.90966 2.91242 2.92717 2.93678 2.94561 2.95060 2.95843 2.96054 2.97687 2.98658 2.99841 3.00525 3.02160 3.03679 3.05280 3.06186 3.06754 3.09479 3.09828 3.10267 3.11632 3.12393 3.13809 3.15236 3.15850 3.16754 3.17234 3.18284 3.19452 3.20321 3.21891 3.24547 3.26188 3.26825 3.30279 3.31283 3.33635 3.35688 3.36489 3.37672 3.38670 3.40118 3.43080 3.44900 3.46338 3.52873 3.55906 3.56447 3.58418 3.59414 3.63971 3.66055 3.66983 3.71076 3.71344 3.73481 3.76699 3.77699 3.80235 3.82236 3.83975 3.85763 3.86706 3.88914 3.89770 3.96109 3.96803 3.99428 4.00892 4.02038 4.03665 4.06046 4.10143 4.12870 4.13939 4.14976 4.15812 4.17659 4.18964 4.22906 4.24819 4.32129 4.35086 4.53360 4.56985 4.65457 4.83994 4.85645 4.86562 5.10086 5.12961 5.14842 5.23404 5.43109 5.44663 5.65126 5.86357 5.87624 6.33207 6.46080 6.74506 9.75778 9.82795 23.52902 23.55909 23.62800 23.77825 23.80878 23.86212 23.88850 23.91355 23.94549 23.96049 23.98158 23.99257 24.01422 24.03184 24.04533 24.08054 24.09154 24.09663 24.17207 24.18480 24.19611 24.34510 25.83992 25.95857 25.98945 26.21084 26.54343 26.59734 35.86971 49.93609 49.98526 50.01077 66.80024 215.74889 215.83059 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 F 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 0.368052 0.551684 -0.197794 0.144125 -0.326377 -0.026871 -0.351684 0.091230 0.886548 -0.385189 -0.526206 -0.364115 -1.559123 -0.087684 -0.393988 0.383652 0.641143 -0.411724 1.067716 -0.528905 -0.534643 0.046485 -0.937370 -0.376936 -0.224935 0.063741 -0.038130 0.067245 -0.371405 0.203292 0.207657 0.177490 0.140350 0.172978 0.157883 0.171621 0.174936 0.199003 0.256524 0.233947 0.170814 0.184453 0.170625 0.183226 0.171147 0.189716 0.165796 -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 29 Cl Cl F 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 0.368052 0.551684 -0.197794 0.144125 -0.326377 -0.026871 -0.351684 0.091230 1.089841 -0.177532 -0.035388 0.140326 -1.360120 -0.087684 -0.393988 0.640176 0.641143 -0.411724 1.301664 -0.358091 -0.534643 0.230938 -0.937370 -0.376936 -0.054310 0.246967 0.133017 0.256961 -0.205609 -0.00000 -1.55343807e+00 -5.03025845e-01 1.79876321e-01 4.29973603e+02 1.45112735e+01 4.11430855e+02 -3.27732052e+01 1.46428367e+01 4.25268718e+02 -5.0884 -0.0017 -0.0015 -0.0013 7.0931 10.0794 14.6826 20.2088 26.5766 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 14.4619 20.0882 26.5281 33.2019 48.0662 53.6445 54.9602 59.9375 67.4265 78.7089 95.3104 112.3441 133.1331 142.7328 156.7394 178.7742 199.6633 210.6847 222.3115 227.0201 239.0068 245.5285 255.1056 275.9731 297.2057 313.4595 341.7493 350.8703 378.1359 400.5738 404.6058 423.4741 433.9872 446.2214 467.4834 469.0575 488.0208 491.7060 496.5115 533.1679 568.9925 580.2313 606.4221 612.1702 628.3469 643.9742 652.6869 662.7633 705.6595 723.0148 730.8077 756.4474 766.5254 798.2499 818.1764 820.1227 834.3028 846.3797 856.9763 869.2383 890.0447 900.2102 914.8388 933.1395 942.4397 958.7222 967.5665 979.5860 991.1118 991.8840 1003.2109 1010.6675 1013.5922 1017.5805 1035.5768 1042.9936 1075.4304 1093.1009 1105.2684 1125.7861 1128.6097 1149.1591 1154.7336 1175.7315 1185.7472 1215.6532 1242.7268 1252.7769 1258.5737 1286.4788 1290.7988 1308.1415 1314.1871 1320.1541 1322.9929 1340.6675 1346.1580 1367.1797 1373.4047 1411.2216 1418.4780 1448.0461 1451.8109 1472.9817 1477.2254 1478.3671 1490.1127 1495.3345 1520.5479 1535.1639 1626.3105 1630.4431 1639.9659 1647.7861 1670.0780 1690.4280 2313.2688 3027.0772 3034.1034 3085.0935 3088.5622 3100.6311 3113.0928 3151.5146 3174.6868 3180.5201 3183.4460 3183.9461 3192.1917 3192.6238 3194.7002 3199.9944 3203.3214 3207.9114 3237.9910 8.7692 7.3976 6.8463 7.2821 6.1047 5.7392 8.8858 10.1743 8.0320 5.6953 10.0758 4.9046 5.6271 3.9004 4.8307 1.9137 2.5845 6.9383 2.4972 4.9091 2.2084 5.9295 3.9223 5.6772 3.3902 3.9648 8.8068 7.1120 5.2884 4.3709 3.2436 2.9491 7.8797 4.3863 3.7210 4.2676 4.5990 4.2604 3.8868 4.0831 7.0135 5.9062 6.4020 5.1720 6.5378 6.6222 5.3131 4.6232 1.9215 5.2774 3.6832 3.7851 3.3423 3.0939 4.3616 6.4355 1.5805 1.2495 3.7586 3.4375 2.0522 1.6836 5.2310 1.5966 3.2841 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyfluthrin_beta CONF64 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 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 34.9688527 34.9688527 18.9984033 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 3 3 1 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 14.2400000 14.2400000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3111.7724004563 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 -0.0615913986 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.929579 0.000000 6.709374 9.625839 0.000000 4.561294 6.465488 6.145542 0.000000 6.073976 7.243524 8.224901 2.254165 0.000000 5.524809 8.211154 2.691137 4.973685 7.183162 0.000000 7.846803 9.736594 7.026060 3.406522 3.603412 6.048922 0.000000 4.638942 5.294623 8.282660 3.108582 3.584403 6.279276 5.199700 0.000000 3.176745 4.112127 7.599760 2.815255 3.762605 5.819802 5.739426 1.510230 0.000000 4.411234 5.193581 8.159459 2.355379 2.388711 6.577672 4.929070 1.536806 1.535877 0.000000 5.348425 6.478189 7.661644 3.127230 3.985648 5.481480 4.384639 1.516436 2.590885 2.648438 0.000000 5.561258 5.448981 9.736970 4.561177 4.559474 7.615188 6.340612 1.516262 2.624513 2.583188 2.528825 0.000000 2.732387 2.708397 8.446678 4.116757 4.846309 6.741743 7.183296 2.616820 1.471078 2.590743 3.873968 3.071649 0.000000 4.988183 6.306255 7.494570 1.353133 1.217429 6.239631 3.757843 2.639375 2.630731 1.474618 3.094539 3.852466 3.830817 0.000000 1.750642 1.753243 8.196249 4.763789 5.765262 6.694131 8.025062 3.834682 2.489252 3.708519 4.918916 4.362072 1.331431 4.728822 0.000000 5.635333 7.780258 5.625789 1.443927 2.723340 4.931007 2.626941 4.434833 4.250820 3.707519 4.151025 5.864368 5.537370 2.412752 6.085927 0.000000 5.443519 7.983036 4.111830 2.368500 4.183615 3.696438 3.460726 5.197406 4.791435 4.697896 4.741900 6.702943 5.995942 3.650965 6.288144 1.515151 0.000000 6.835994 8.825920 6.331421 2.384305 2.954493 5.443587 1.154072 4.688397 4.960557 4.223268 4.071201 5.981517 6.369503 2.946793 7.111267 1.473193 2.465845 0.000000 5.065235 7.670862 3.622601 2.761762 4.885400 2.435252 3.952610 4.892763 4.519266 4.792567 4.222484 6.379471 5.716620 4.089361 5.965358 2.497205 1.394990 3.141632 0.000000 6.098556 8.765496 3.637889 3.555151 5.119492 4.180809 4.358587 6.507916 5.959545 5.866830 6.128238 8.014485 7.036077 4.751801 7.156217 2.532640 1.391611 3.444141 2.421458 0.000000 5.362697 8.148493 2.365458 4.072492 6.237515 1.376566 5.147947 5.999340 5.490974 6.001071 5.303294 7.450518 6.522074 5.409766 6.541430 3.782900 2.413463 4.423298 1.387266 2.805778 0.000000 6.380368 9.220861 2.367207 4.659356 6.433271 3.661553 5.451526 7.392692 6.749078 6.908539 6.926595 8.908368 7.732790 5.940537 7.674711 3.807510 2.406313 4.634118 2.787201 1.396626 2.429860 0.000000 6.028289 8.920435 1.357217 4.842827 6.883844 2.378848 5.766058 7.157705 6.529996 6.944947 6.563521 8.644463 7.487990 6.191792 7.380945 4.269007 2.754706 5.010332 2.390225 2.397713 1.396723 1.381520 0.000000 4.977403 7.391568 4.054184 4.779152 6.942093 1.404924 6.129355 5.372512 5.005812 5.934878 4.569839 6.579902 5.870122 5.885056 5.902530 5.104576 4.186318 5.559257 2.807984 5.006389 2.367969 4.776734 3.622094 0.000000 6.028115 8.152698 5.051368 5.423885 7.410891 2.399684 6.210062 5.544404 5.530864 6.379374 4.473935 6.580658 6.465739 6.399771 6.685977 5.748565 5.008125 5.876523 3.630570 5.946794 3.382254 5.796456 4.657471 1.387971 0.000000 3.686956 6.038472 4.688238 4.517495 6.651855 2.419034 6.593687 4.772255 4.123244 5.293003 4.340672 5.925510 4.743296 5.494558 4.618700 5.168681 4.427699 5.870961 3.214757 5.290278 3.027269 5.192934 4.189209 1.391798 2.428711 0.000000 6.042559 7.725451 6.358913 5.788248 7.589106 3.673854 6.747216 5.118231 5.270577 6.221167 4.102689 5.888143 6.068580 6.534356 6.380855 6.383809 5.902830 6.463807 4.582396 6.987716 4.577775 6.987739 5.910645 2.396221 1.396418 2.793379 0.000000 3.723710 5.460926 6.074007 4.942826 6.842397 3.685183 7.089445 4.265260 3.767414 5.097363 3.948423 5.142136 4.191604 5.644486 4.175593 5.859150 5.412583 6.447930 4.254351 6.432994 4.318678 6.492320 5.546696 2.398551 2.797231 1.392725 2.416501 0.000000 5.031837 6.435281 6.792922 5.567068 7.314747 4.173598 7.163218 4.461545 4.425141 5.597341 3.820034 5.120368 4.972580 6.174490 5.207381 6.431793 6.077492 6.727253 4.842431 7.199145 4.956315 7.287356 6.283358 2.768764 2.421164 2.417801 1.394592 1.396280 0.000000 2.746534 4.454571 6.529596 2.405519 3.979454 4.780514 5.433902 2.189457 1.082019 2.207900 2.687039 3.512989 2.166588 2.765899 2.710444 3.730794 3.975704 4.573127 3.568255 5.120096 4.448905 5.790546 5.489814 4.048177 4.728393 3.181365 4.674423 3.101622 3.935335 0.000000 4.898758 5.139364 9.138763 3.260945 2.611484 7.633195 5.660929 2.219028 2.250037 1.082693 3.517862 2.672348 2.772770 2.132245 3.916989 4.518573 5.616252 5.007071 5.825400 6.702517 7.033785 7.796829 7.919522 6.981675 7.424524 6.264876 7.189987 5.982041 6.481466 3.110764 0.000000 5.530188 6.541669 7.862106 4.058406 5.071609 5.450462 5.225388 2.142944 3.088523 3.529069 1.093310 2.745872 4.140517 4.139151 5.089114 5.059915 5.432540 4.978974 4.670634 6.805898 5.547169 7.443913 6.891929 4.341589 4.019533 4.118433 3.354292 3.464516 3.025357 3.130858 4.339979 0.000000 5.062743 6.670038 6.616958 2.451337 3.822575 4.536239 3.775784 2.181846 2.726383 2.848627 1.087807 3.485745 4.133094 2.866835 4.991642 3.312967 3.718815 3.328574 3.143954 5.106103 4.253552 5.861766 5.496669 3.786495 3.849322 3.708052 3.811351 3.659401 3.713500 2.407408 3.875461 1.763564 0.000000 6.371047 7.393444 8.297878 3.546513 3.905648 6.192039 3.972874 2.154261 3.461297 3.080248 1.094158 2.798572 4.735518 3.308097 5.871210 4.357200 5.142009 3.924591 4.776575 6.521200 5.936169 7.417814 7.153358 5.375240 5.128904 5.321075 4.781352 4.976517 4.695724 3.661516 3.795281 1.771261 1.769570 0.000000 5.519782 4.938175 10.316939 4.969646 4.719361 8.324499 7.030529 2.186424 2.821566 2.708421 3.489296 1.090798 2.821793 4.102443 4.093979 6.324445 7.225712 6.586479 7.021254 8.466835 8.095697 9.398238 9.216206 7.324475 7.458009 6.528285 6.787223 5.748610 5.896119 3.862023 2.392428 3.774640 4.342608 3.779249 0.000000 5.660731 5.420432 9.887836 5.245464 5.546713 7.593803 7.002309 2.150325 3.073187 3.466426 2.807294 1.094443 3.319369 4.736007 4.463220 6.552010 7.214130 6.669832 6.692034 8.543734 7.627040 9.312071 8.892420 6.424081 6.300831 5.743452 5.416464 4.754714 4.558220 3.828251 3.664671 2.577827 3.787607 3.205467 1.771966 0.000000 6.568004 6.507996 10.277719 4.914544 4.567668 8.152600 6.115094 2.147356 3.501709 3.071601 2.737279 1.093653 4.108889 4.091843 5.419578 6.074952 7.044656 5.940880 6.793592 8.378307 7.941371 9.347362 9.138514 7.158449 7.022256 6.671517 6.338400 5.941503 5.756271 4.323096 3.081328 3.026687 3.760891 2.558961 1.765476 1.770167 0.000000 3.699586 2.797350 9.510717 4.864277 5.189312 7.735896 7.739466 2.849016 2.202130 2.918994 4.256742 2.747974 1.083903 4.319824 2.058023 6.301117 6.911131 7.010949 6.670873 7.985941 7.536167 8.749571 8.531398 6.796787 7.266653 5.696004 6.723765 4.989802 5.591947 3.112603 2.749995 4.481283 4.740858 4.976315 2.172474 2.992955 3.759157 0.000000 6.011988 8.062621 6.120829 2.091007 2.624280 5.799363 3.146145 5.090812 4.802868 4.084212 5.030114 6.452791 5.957090 2.681636 6.453269 1.091757 2.164479 2.088962 3.398870 2.651015 4.559278 4.035692 4.785469 6.070028 6.796905 6.049570 7.443271 6.760569 7.424839 4.388998 4.700144 5.997161 4.289465 5.184623 6.769748 7.238207 6.647866 6.676607 0.000000 4.900741 7.273090 4.495753 2.520230 4.610853 2.684966 3.785622 4.027736 3.856838 4.190543 3.213529 5.468365 5.134686 3.702836 5.544916 2.685580 2.152421 3.089687 1.079864 3.399385 2.134995 3.867065 3.370868 2.505221 3.073094 2.841160 3.793531 3.600570 4.017299 2.976482 5.264733 3.602196 2.139775 3.809525 6.193896 5.720304 5.862109 6.022786 3.727764 0.000000 6.664832 9.205058 4.516538 3.907596 5.045964 5.263348 4.517937 6.994063 6.453536 6.155879 6.735641 8.466702 7.495922 4.912586 7.642884 2.751138 2.154922 3.626490 3.404698 1.082976 3.888565 2.154010 3.380710 6.062876 6.987476 6.274785 7.986785 7.365837 8.154089 5.724876 6.872260 7.516268 5.774116 7.039093 8.837521 9.099312 8.779011 8.393035 2.430292 4.296772 0.000000 7.121412 9.969789 2.590079 5.614561 7.258551 4.508955 6.292999 8.419877 7.719622 7.856681 7.997365 9.935336 8.636985 6.849532 8.495572 4.697672 3.399497 5.511010 3.869755 2.169087 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8.312361 7.345312 3.852390 3.402365 3.398676 2.152383 2.153232 1.083657 4.388303 6.591096 3.078044 4.205162 4.843088 5.608604 4.106352 5.488110 5.434945 8.145870 4.911815 9.067585 9.319856 4.309229 4.305413 2.482183 2.483405 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0264,-1.6382,-1.9934;-4.9523,-1.5285,-1.8954;4.6422,-2.2138,-1.5307;.2825,1.9811,-.4522;-.5677,4.068,-.5086;2.8769,-2.1542,.4996;2.5025,3.8213,1.3616;-2.148,1.4962,1.4243;-2.1684,.7228,.1273;-1.9933,2.2483,.0931;-.9541,1.3074,2.3401;-3.4372,1.7581,2.1782;-3.3965,.1338,-.4285;-.7236,2.8759,-.3176;-3.4395,-.8671,-1.3054;1.6212,2.4596,-.7048;2.4768,1.2301,-.9323;2.0976,3.2331,.4549;2.3091,.1435,-.0736;3.3869,1.1705,-1.9834;3.0193,-1.0299,-.2817;4.1356,.0071,-2.1746;3.9386,-1.0702,-1.3325;1.6956,-2.2538,1.2536;1.7891,-2.2142,2.6378;.4734,-2.4067,.6055;.621,-2.3313,3.3939;-.6864,-2.5105,1.3696;-.6148,-2.4739,2.7635;-1.259,.173,-.0766;-2.852,2.8424,-.1932;-1.1581,.4898,3.0366;-.042,1.0661,1.7987;-.7789,2.2163,2.9236;-4.2793,1.9745,1.5195;-3.6931,.8878,2.7905;-3.3055,2.6141,2.846;-4.35,.5378,-.1085;1.6313,3.115,-1.5779;1.6028,.1968,.7414;3.5108,2.0121,-2.6536;4.8515,-.0791,-2.9825;2.7569,-2.0841,3.1067;.4401,-2.4228,-.4768;.6804,-2.2987,4.4757;-1.645,-2.6159,.8752;-1.5198,-2.5504,3.3545; 0.1692309 0.1139117 0.0974819 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= 762 RedAO= T EigKep= 1.08D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 6.21D-07 NBFU= 760 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= 781 781 781 781 781 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22440916468 -2150.22440916431 0.000000000369 -2150.22440916 2 2.143018976907e+03 -1.127761469426e+04 3.872642671463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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. PT901.900S Tue Oct 8 00:37:41 2024 -101.57396 -101.57284 -24.70530 -19.19329 -19.18060 -19.13375 -14.33637 -10.32677 -10.29336 -10.28884 -10.27292 -10.25932 -10.24331 -10.23616 -10.20939 -10.20934 -10.20182 -10.20033 -10.19988 -10.19359 -10.19200 -10.19198 -10.18235 -10.18230 -10.18176 -10.18172 -10.17770 -10.16043 -10.15785 -9.48863 -9.48719 -7.25339 -7.25205 -7.24332 -7.24302 -7.24182 -7.24163 -1.24276 -1.13488 -1.09549 -1.04590 -0.93581 -0.92459 -0.89628 -0.88806 -0.86582 -0.84455 -0.82141 -0.77965 -0.77472 -0.75926 -0.75740 -0.74293 -0.72946 -0.69353 -0.67477 -0.65925 -0.63399 -0.62303 -0.61919 -0.60293 -0.58348 -0.56861 -0.55808 -0.55590 -0.54711 -0.51944 -0.51241 -0.50805 -0.50294 -0.49242 -0.49066 -0.48598 -0.47701 -0.47465 -0.45993 -0.45626 -0.45345 -0.44269 -0.43931 -0.43425 -0.43019 -0.42200 -0.41655 -0.41242 -0.41131 -0.40439 -0.40012 -0.39318 -0.39231 -0.38572 -0.38049 -0.37728 -0.37420 -0.37052 -0.36473 -0.35988 -0.35432 -0.35209 -0.34519 -0.34225 -0.33941 -0.33810 -0.33414 -0.32288 -0.30974 -0.28950 -0.27417 -0.26530 -0.26296 -0.24755 -0.24336 -0.04377 -0.03656 -0.02896 -0.02305 -0.01899 -0.01669 -0.01102 -0.00069 0.00126 0.00883 0.00970 0.01526 0.01830 0.02037 0.02561 0.03006 0.03412 0.03652 0.03868 0.04311 0.04627 0.05295 0.05357 0.05746 0.06159 0.06559 0.06803 0.07076 0.07288 0.07895 0.08171 0.08349 0.08778 0.08905 0.09198 0.09579 0.09840 0.09911 0.10319 0.10525 0.10741 0.10969 0.11363 0.11513 0.11945 0.12063 0.12397 0.12414 0.12750 0.12885 0.13035 0.13597 0.13773 0.13878 0.14322 0.14375 0.14555 0.14948 0.15272 0.15486 0.15645 0.15912 0.16229 0.16541 0.16714 0.16885 0.17184 0.17527 0.18000 0.18127 0.18283 0.18413 0.18811 0.18914 0.19148 0.19479 0.19763 0.20002 0.20338 0.20504 0.20614 0.20884 0.21289 0.21458 0.21492 0.21713 0.22146 0.22324 0.22424 0.22691 0.22926 0.23101 0.23124 0.23401 0.23476 0.23597 0.23936 0.24317 0.24385 0.24517 0.24811 0.24900 0.25225 0.25709 0.25856 0.25950 0.26001 0.26362 0.26769 0.26897 0.26979 0.27097 0.27548 0.27797 0.28018 0.28066 0.28424 0.28710 0.29204 0.29337 0.29533 0.29985 0.30108 0.30591 0.30808 0.30980 0.31408 0.31811 0.31992 0.32310 0.32644 0.32986 0.33070 0.33312 0.33736 0.34000 0.34245 0.34320 0.34880 0.35171 0.35532 0.35893 0.36386 0.36568 0.36694 0.37225 0.37340 0.37568 0.38104 0.38371 0.38745 0.39260 0.39567 0.39919 0.40353 0.40945 0.41116 0.42098 0.42416 0.42640 0.43272 0.43668 0.45194 0.45422 0.45784 0.46166 0.46699 0.47624 0.48380 0.48941 0.49155 0.49929 0.50180 0.50251 0.51199 0.52093 0.52638 0.53199 0.53459 0.53992 0.55088 0.55615 0.56679 0.56759 0.56835 0.57211 0.57396 0.57988 0.58646 0.59090 0.59447 0.59801 0.60309 0.60651 0.61216 0.62090 0.62260 0.62855 0.63476 0.63615 0.63998 0.64389 0.64757 0.65348 0.66004 0.66516 0.66775 0.67035 0.67412 0.67774 0.68152 0.68324 0.68763 0.69231 0.69745 0.70162 0.70215 0.70334 0.70696 0.71081 0.71483 0.72213 0.72580 0.72894 0.73359 0.73526 0.74218 0.74540 0.75006 0.75139 0.75402 0.76005 0.76458 0.76694 0.77062 0.77579 0.78069 0.78837 0.79071 0.79782 0.79902 0.80674 0.80798 0.82192 0.82308 0.83081 0.83448 0.84091 0.84409 0.84853 0.85253 0.85527 0.86222 0.86433 0.86924 0.87477 0.87679 0.89177 0.89539 0.90074 0.90679 0.90867 0.91053 0.92046 0.92573 0.93174 0.93593 0.93719 0.94803 0.94893 0.95677 0.96067 0.96795 0.97431 0.97963 0.98184 0.98321 0.98992 0.99469 1.00264 1.00996 1.01459 1.01901 1.02741 1.03463 1.03863 1.04941 1.05693 1.06116 1.06356 1.07175 1.07510 1.08275 1.09208 1.09780 1.10975 1.11692 1.12008 1.13003 1.13978 1.14387 1.15544 1.15731 1.17757 1.17973 1.18501 1.18876 1.19507 1.21251 1.21901 1.22473 1.23224 1.25081 1.26047 1.26562 1.28179 1.29044 1.29578 1.30443 1.31600 1.32371 1.33270 1.34103 1.35402 1.37664 1.38373 1.39540 1.40606 1.41352 1.42631 1.44017 1.44072 1.44967 1.45573 1.45889 1.46706 1.47808 1.48564 1.48993 1.49982 1.50894 1.51818 1.52669 1.52951 1.53547 1.54017 1.54503 1.55402 1.55716 1.56715 1.57077 1.57525 1.57817 1.58718 1.59033 1.59541 1.59934 1.60746 1.61280 1.61992 1.63214 1.63760 1.64706 1.65096 1.65514 1.65977 1.66769 1.67379 1.68454 1.69060 1.69618 1.70120 1.70551 1.71585 1.71809 1.72178 1.73401 1.74274 1.74736 1.75422 1.76104 1.77019 1.78058 1.78931 1.79536 1.79893 1.81092 1.81576 1.81905 1.82753 1.84426 1.84817 1.84839 1.85970 1.87087 1.87763 1.88705 1.89862 1.90313 1.91148 1.92098 1.92766 1.93088 1.94229 1.94728 1.95204 1.95948 1.96731 1.97447 1.98303 1.98815 1.99818 2.00625 2.00961 2.01828 2.02871 2.03679 2.04048 2.04645 2.05306 2.06567 2.06950 2.07387 2.07785 2.08597 2.09134 2.09897 2.10352 2.10489 2.12124 2.12632 2.15233 2.16765 2.17407 2.19842 2.20473 2.21323 2.22665 2.22949 2.23406 2.23876 2.25010 2.26849 2.27236 2.28749 2.30742 2.31498 2.32460 2.33553 2.33955 2.34005 2.35809 2.37427 2.39281 2.41098 2.42262 2.43657 2.44483 2.46292 2.47170 2.48130 2.48814 2.49804 2.50941 2.52390 2.53929 2.54278 2.55188 2.56798 2.57484 2.58349 2.59132 2.59936 2.60732 2.62731 2.62830 2.65493 2.66054 2.67101 2.68137 2.68648 2.70314 2.70872 2.72098 2.72925 2.73518 2.74459 2.75215 2.75849 2.76210 2.76853 2.76958 2.77323 2.77983 2.78979 2.79895 2.80237 2.80867 2.81530 2.82100 2.82652 2.83443 2.83827 2.84760 2.86243 2.86879 2.87579 2.88285 2.89534 2.90062 2.90966 2.91242 2.92717 2.93678 2.94561 2.95060 2.95843 2.96054 2.97687 2.98658 2.99841 3.00525 3.02160 3.03679 3.05280 3.06186 3.06754 3.09479 3.09828 3.10267 3.11632 3.12393 3.13809 3.15236 3.15850 3.16754 3.17234 3.18284 3.19452 3.20321 3.21891 3.24547 3.26188 3.26825 3.30279 3.31283 3.33635 3.35688 3.36489 3.37672 3.38670 3.40118 3.43080 3.44900 3.46338 3.52873 3.55906 3.56447 3.58418 3.59414 3.63971 3.66055 3.66983 3.71076 3.71344 3.73481 3.76699 3.77699 3.80235 3.82236 3.83975 3.85763 3.86706 3.88914 3.89770 3.96109 3.96803 3.99428 4.00892 4.02038 4.03665 4.06046 4.10143 4.12870 4.13939 4.14976 4.15812 4.17659 4.18964 4.22906 4.24819 4.32129 4.35086 4.53360 4.56985 4.65457 4.83994 4.85645 4.86562 5.10086 5.12961 5.14842 5.23404 5.43109 5.44663 5.65126 5.86357 5.87624 6.33207 6.46080 6.74506 9.75778 9.82795 23.52902 23.55909 23.62800 23.77825 23.80878 23.86212 23.88850 23.91355 23.94549 23.96049 23.98158 23.99257 24.01422 24.03184 24.04533 24.08054 24.09154 24.09663 24.17207 24.18480 24.19611 24.34510 25.83992 25.95857 25.98945 26.21084 26.54343 26.59734 35.86971 49.93609 49.98526 50.01077 66.80024 215.74889 215.83059 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 F 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 0.368052 0.551684 -0.197794 0.144125 -0.326377 -0.026871 -0.351684 0.091230 0.886549 -0.385189 -0.526206 -0.364115 -1.559123 -0.087684 -0.393988 0.383652 0.641143 -0.411724 1.067716 -0.528905 -0.534643 0.046485 -0.937370 -0.376936 -0.224935 0.063741 -0.038130 0.067245 -0.371405 0.203292 0.207657 0.177490 0.140350 0.172978 0.157883 0.171621 0.174936 0.199003 0.256524 0.233947 0.170814 0.184453 0.170625 0.183226 0.171147 0.189716 0.165796 -0.00000 -3.9484 -1.2786 0.4572 4.1754 -184.3461 -225.8950 -171.2255 -1.7892 -22.7253 -16.6480 9.4761 -32.0728 22.5967 -1.7892 -22.7253 -16.6480 -68.6293 -142.6703 2.7058 -64.3198 54.2573 -18.4914 30.1097 -15.4596 -45.0020 -49.9372 -8282.2023 -5863.3689 -2912.2494 -56.1216 -242.4519 -104.2858 -68.2493 -129.6380 -112.7078 -2400.5719 -1787.1766 -1353.6268 -178.5993 -163.2717 -46.2601 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2024-10-08T00:00:00.000 0 Wavefunction Cyfluthrin_beta CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2244092 RMSD=7.947e-10 Dipole=-1.6038191,0.0157626,-0.3550721 Quadrupole=16.9406783,-18.7234922,1.7828139,-5.8049096,-20.2818688,-11.1917659 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -1.6820246096 -0.6719964243 -2.7026411012 0 -4.323144116 0.3720040432 -3.4216584079 0 4.0236165899 -3.4067966465 -0.470552361 0 0.9403545666 1.8872191444 0.0137811318 0 0.7876840986 4.1355327632 0.0688901829 0 1.7937190548 -2.9213318651 0.955666365 0 2.8863471267 2.7774730347 2.6642441585 0 -1.995966494 2.0850730409 1.014856745 0 -1.8179496526 1.4529069242 -0.3450960072 0 -1.2128998921 2.8379607464 -0.0722217953 0 -1.2671029537 1.4562137655 2.1865525272 0 -3.3274121625 2.6967926279 1.4048588803 0 -2.9159026801 1.3337889828 -1.3168888084 0 0.2446527244 3.0477779628 0.0053395671 0 -2.9585889419 0.4648056137 -2.324735552 0 2.3667694997 1.9229685721 0.23511236 0 2.8608703526 0.5017473415 0.0571293438 0 2.6445472193 2.4172250479 1.5948352895 0 2.1225388884 -0.5293497371 0.638250679 0 4.0035963772 0.2245836219 -0.6871417068 0 2.4951319373 -1.8518320179 0.4466234427 0 4.4083436783 -1.1021239976 -0.850210602 0 3.6515826325 -2.1139103548 -0.2914626252 0 0.4563285339 -2.6856303788 1.3157242935 0 0.1065449362 -2.7756792975 2.6558762609 0 -0.4819180296 -2.3887535118 0.3315194399 0 -1.2246720639 -2.5609455858 3.0188286529 0 -1.8043451092 -2.1647145766 0.7065883855 0 -2.1779210612 -2.2511039426 2.049188697 0 -1.0887021922 0.6539984989 -0.3717287187 0 -1.7260198148 3.6966122776 -0.4865284313 0 -1.9091229014 0.7019189532 2.649345285 0 -0.3385337685 0.9710954937 1.8937320444 0 -1.037019285 2.2160630779 2.9394616468 0 -3.8136503907 3.2198251436 0.5803289103 0 -4.0042250078 1.9155461077 1.7645592526 0 -3.1788927217 3.4150087493 2.216144695 0 -3.7641211504 2.0012449383 -1.2175177772 0 2.8442352685 2.5993309156 -0.4765712988 0 1.2378567088 -0.3075055078 1.2163765124 0 4.5716791248 1.0255091289 -1.1439092474 0 5.2899990886 -1.3586316284 -1.4243904333 0 0.8663243074 -2.9991191353 3.3949296386 0 -0.168218391 -2.3172635557 -0.7024518569 0 -1.5099389767 -2.6252347497 4.0624934612 0 -2.540580422 -1.9191054908 -0.0497819318 0 -3.2069468951 -2.0716839073 2.3376803967 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.682,-.672,-2.7026;-4.3231,.372,-3.4217;4.0236,-3.4068,-.4706;.9404,1.8872,.0138;.7877,4.1355,.0689;1.7937,-2.9213,.9557;2.8863,2.7775,2.6642;-1.996,2.0851,1.0149;-1.8179,1.4529,-.3451;-1.2129,2.838,-.0722;-1.2671,1.4562,2.1866;-3.3274,2.6968,1.4049;-2.9159,1.3338,-1.3169;.2447,3.0478,.0053;-2.9586,.4648,-2.3247;2.3668,1.923,.2351;2.8609,.5017,.0571;2.6445,2.4172,1.5948;2.1225,-.5293,.6383;4.0036,.2246,-.6871;2.4951,-1.8518,.4466;4.4083,-1.1021,-.8502;3.6516,-2.1139,-.2915;.4563,-2.6856,1.3157;.1065,-2.7757,2.6559;-.4819,-2.3888,.3315;-1.2247,-2.5609,3.0188;-1.8043,-2.1647,.7066;-2.1779,-2.2511,2.0492;-1.0887,.654,-.3717;-1.726,3.6966,-.4865;-1.9091,.7019,2.6493;-.3385,.9711,1.8937;-1.037,2.2161,2.9395;-3.8136,3.2198,.5803;-4.0042,1.9155,1.7646;-3.1789,3.415,2.2161;-3.7641,2.0012,-1.2175;2.8442,2.5993,-.4766;1.2379,-.3075,1.2164;4.5717,1.0255,-1.1439;5.29,-1.3586,-1.4244;.8663,-2.9991,3.3949;-.1682,-2.3173,-.7025;-1.5099,-2.6252,4.0625;-2.5406,-1.9191,-.0498;-3.2069,-2.0717,2.3377; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cyfluthrin_beta CONF64 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 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 34.9688527 34.9688527 18.9984033 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 3 3 1 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 14.2400000 14.2400000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3111.7724004563 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 -0.0615913986 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.929579 0.000000 6.709374 9.625839 0.000000 4.561294 6.465488 6.145542 0.000000 6.073976 7.243524 8.224901 2.254165 0.000000 5.524809 8.211154 2.691137 4.973685 7.183162 0.000000 7.846803 9.736594 7.026060 3.406522 3.603412 6.048922 0.000000 4.638942 5.294623 8.282660 3.108582 3.584403 6.279276 5.199700 0.000000 3.176745 4.112127 7.599760 2.815255 3.762605 5.819802 5.739426 1.510230 0.000000 4.411234 5.193581 8.159459 2.355379 2.388711 6.577672 4.929070 1.536806 1.535877 0.000000 5.348425 6.478189 7.661644 3.127230 3.985648 5.481480 4.384639 1.516436 2.590885 2.648438 0.000000 5.561258 5.448981 9.736970 4.561177 4.559474 7.615188 6.340612 1.516262 2.624513 2.583188 2.528825 0.000000 2.732387 2.708397 8.446678 4.116757 4.846309 6.741743 7.183296 2.616820 1.471078 2.590743 3.873968 3.071649 0.000000 4.988183 6.306255 7.494570 1.353133 1.217429 6.239631 3.757843 2.639375 2.630731 1.474618 3.094539 3.852466 3.830817 0.000000 1.750642 1.753243 8.196249 4.763789 5.765262 6.694131 8.025062 3.834682 2.489252 3.708519 4.918916 4.362072 1.331431 4.728822 0.000000 5.635333 7.780258 5.625789 1.443927 2.723340 4.931007 2.626941 4.434833 4.250820 3.707519 4.151025 5.864368 5.537370 2.412752 6.085927 0.000000 5.443519 7.983036 4.111830 2.368500 4.183615 3.696438 3.460726 5.197406 4.791435 4.697896 4.741900 6.702943 5.995942 3.650965 6.288144 1.515151 0.000000 6.835994 8.825920 6.331421 2.384305 2.954493 5.443587 1.154072 4.688397 4.960557 4.223268 4.071201 5.981517 6.369503 2.946793 7.111267 1.473193 2.465845 0.000000 5.065235 7.670862 3.622601 2.761762 4.885400 2.435252 3.952610 4.892763 4.519266 4.792567 4.222484 6.379471 5.716620 4.089361 5.965358 2.497205 1.394990 3.141632 0.000000 6.098556 8.765496 3.637889 3.555151 5.119492 4.180809 4.358587 6.507916 5.959545 5.866830 6.128238 8.014485 7.036077 4.751801 7.156217 2.532640 1.391611 3.444141 2.421458 0.000000 5.362697 8.148493 2.365458 4.072492 6.237515 1.376566 5.147947 5.999340 5.490974 6.001071 5.303294 7.450518 6.522074 5.409766 6.541430 3.782900 2.413463 4.423298 1.387266 2.805778 0.000000 6.380368 9.220861 2.367207 4.659356 6.433271 3.661553 5.451526 7.392692 6.749078 6.908539 6.926595 8.908368 7.732790 5.940537 7.674711 3.807510 2.406313 4.634118 2.787201 1.396626 2.429860 0.000000 6.028289 8.920435 1.357217 4.842827 6.883844 2.378848 5.766058 7.157705 6.529996 6.944947 6.563521 8.644463 7.487990 6.191792 7.380945 4.269007 2.754706 5.010332 2.390225 2.397713 1.396723 1.381520 0.000000 4.977403 7.391568 4.054184 4.779152 6.942093 1.404924 6.129355 5.372512 5.005812 5.934878 4.569839 6.579902 5.870122 5.885056 5.902530 5.104576 4.186318 5.559257 2.807984 5.006389 2.367969 4.776734 3.622094 0.000000 6.028115 8.152698 5.051368 5.423885 7.410891 2.399684 6.210062 5.544404 5.530864 6.379374 4.473935 6.580658 6.465739 6.399771 6.685977 5.748565 5.008125 5.876523 3.630570 5.946794 3.382254 5.796456 4.657471 1.387971 0.000000 3.686956 6.038472 4.688238 4.517495 6.651855 2.419034 6.593687 4.772255 4.123244 5.293003 4.340672 5.925510 4.743296 5.494558 4.618700 5.168681 4.427699 5.870961 3.214757 5.290278 3.027269 5.192934 4.189209 1.391798 2.428711 0.000000 6.042559 7.725451 6.358913 5.788248 7.589106 3.673854 6.747216 5.118231 5.270577 6.221167 4.102689 5.888143 6.068580 6.534356 6.380855 6.383809 5.902830 6.463807 4.582396 6.987716 4.577775 6.987739 5.910645 2.396221 1.396418 2.793379 0.000000 3.723710 5.460926 6.074007 4.942826 6.842397 3.685183 7.089445 4.265260 3.767414 5.097363 3.948423 5.142136 4.191604 5.644486 4.175593 5.859150 5.412583 6.447930 4.254351 6.432994 4.318678 6.492320 5.546696 2.398551 2.797231 1.392725 2.416501 0.000000 5.031837 6.435281 6.792922 5.567068 7.314747 4.173598 7.163218 4.461545 4.425141 5.597341 3.820034 5.120368 4.972580 6.174490 5.207381 6.431793 6.077492 6.727253 4.842431 7.199145 4.956315 7.287356 6.283358 2.768764 2.421164 2.417801 1.394592 1.396280 0.000000 2.746534 4.454571 6.529596 2.405519 3.979454 4.780514 5.433902 2.189457 1.082019 2.207900 2.687039 3.512989 2.166588 2.765899 2.710444 3.730794 3.975704 4.573127 3.568255 5.120096 4.448905 5.790546 5.489814 4.048177 4.728393 3.181365 4.674423 3.101622 3.935335 0.000000 4.898758 5.139364 9.138763 3.260945 2.611484 7.633195 5.660929 2.219028 2.250037 1.082693 3.517862 2.672348 2.772770 2.132245 3.916989 4.518573 5.616252 5.007071 5.825400 6.702517 7.033785 7.796829 7.919522 6.981675 7.424524 6.264876 7.189987 5.982041 6.481466 3.110764 0.000000 5.530188 6.541669 7.862106 4.058406 5.071609 5.450462 5.225388 2.142944 3.088523 3.529069 1.093310 2.745872 4.140517 4.139151 5.089114 5.059915 5.432540 4.978974 4.670634 6.805898 5.547169 7.443913 6.891929 4.341589 4.019533 4.118433 3.354292 3.464516 3.025357 3.130858 4.339979 0.000000 5.062743 6.670038 6.616958 2.451337 3.822575 4.536239 3.775784 2.181846 2.726383 2.848627 1.087807 3.485745 4.133094 2.866835 4.991642 3.312967 3.718815 3.328574 3.143954 5.106103 4.253552 5.861766 5.496669 3.786495 3.849322 3.708052 3.811351 3.659401 3.713500 2.407408 3.875461 1.763564 0.000000 6.371047 7.393444 8.297878 3.546513 3.905648 6.192039 3.972874 2.154261 3.461297 3.080248 1.094158 2.798572 4.735518 3.308097 5.871210 4.357200 5.142009 3.924591 4.776575 6.521200 5.936169 7.417814 7.153358 5.375240 5.128904 5.321075 4.781352 4.976517 4.695724 3.661516 3.795281 1.771261 1.769570 0.000000 5.519782 4.938175 10.316939 4.969646 4.719361 8.324499 7.030529 2.186424 2.821566 2.708421 3.489296 1.090798 2.821793 4.102443 4.093979 6.324445 7.225712 6.586479 7.021254 8.466835 8.095697 9.398238 9.216206 7.324475 7.458009 6.528285 6.787223 5.748610 5.896119 3.862023 2.392428 3.774640 4.342608 3.779249 0.000000 5.660731 5.420432 9.887836 5.245464 5.546713 7.593803 7.002309 2.150325 3.073187 3.466426 2.807294 1.094443 3.319369 4.736007 4.463220 6.552010 7.214130 6.669832 6.692034 8.543734 7.627040 9.312071 8.892420 6.424081 6.300831 5.743452 5.416464 4.754714 4.558220 3.828251 3.664671 2.577827 3.787607 3.205467 1.771966 0.000000 6.568004 6.507996 10.277719 4.914544 4.567668 8.152600 6.115094 2.147356 3.501709 3.071601 2.737279 1.093653 4.108889 4.091843 5.419578 6.074952 7.044656 5.940880 6.793592 8.378307 7.941371 9.347362 9.138514 7.158449 7.022256 6.671517 6.338400 5.941503 5.756271 4.323096 3.081328 3.026687 3.760891 2.558961 1.765476 1.770167 0.000000 3.699586 2.797350 9.510717 4.864277 5.189312 7.735896 7.739466 2.849016 2.202130 2.918994 4.256742 2.747974 1.083903 4.319824 2.058023 6.301117 6.911131 7.010949 6.670873 7.985941 7.536167 8.749571 8.531398 6.796787 7.266653 5.696004 6.723765 4.989802 5.591947 3.112603 2.749995 4.481283 4.740858 4.976315 2.172474 2.992955 3.759157 0.000000 6.011988 8.062621 6.120829 2.091007 2.624280 5.799363 3.146145 5.090812 4.802868 4.084212 5.030114 6.452791 5.957090 2.681636 6.453269 1.091757 2.164479 2.088962 3.398870 2.651015 4.559278 4.035692 4.785469 6.070028 6.796905 6.049570 7.443271 6.760569 7.424839 4.388998 4.700144 5.997161 4.289465 5.184623 6.769748 7.238207 6.647866 6.676607 0.000000 4.900741 7.273090 4.495753 2.520230 4.610853 2.684966 3.785622 4.027736 3.856838 4.190543 3.213529 5.468365 5.134686 3.702836 5.544916 2.685580 2.152421 3.089687 1.079864 3.399385 2.134995 3.867065 3.370868 2.505221 3.073094 2.841160 3.793531 3.600570 4.017299 2.976482 5.264733 3.602196 2.139775 3.809525 6.193896 5.720304 5.862109 6.022786 3.727764 0.000000 6.664832 9.205058 4.516538 3.907596 5.045964 5.263348 4.517937 6.994063 6.453536 6.155879 6.735641 8.466702 7.495922 4.912586 7.642884 2.751138 2.154922 3.626490 3.404698 1.082976 3.888565 2.154010 3.380710 6.062876 6.987476 6.274785 7.986785 7.365837 8.154089 5.724876 6.872260 7.516268 5.774116 7.039093 8.837521 9.099312 8.779011 8.393035 2.430292 4.296772 0.000000 7.121412 9.969789 2.590079 5.614561 7.258551 4.508955 6.292999 8.419877 7.719622 7.856681 7.997365 9.935336 8.636985 6.849532 8.495572 4.697672 3.399497 5.511010 3.869755 2.169087 3.399297 1.082957 2.130347 5.712576 6.747207 6.120408 7.976760 7.451212 8.284449 6.771012 8.698253 8.524585 6.936710 8.476604 10.385451 10.357231 10.380909 9.659641 4.748220 4.949583 2.505749 0.000000 7.006422 9.206570 5.007659 5.942554 7.872228 2.610769 6.163068 6.301307 6.404190 7.100409 5.085438 7.347872 7.435090 6.959940 7.703461 6.038438 5.232131 5.978227 3.908595 6.074376 3.558341 5.845144 4.704333 2.142304 1.083231 3.402174 2.169266 3.880191 3.411448 5.599564 8.162033 4.685796 4.412242 5.570305 8.276437 7.108748 7.674266 8.229176 7.088250 3.482659 7.108329 6.744327 0.000000 2.999878 5.647092 4.337319 4.406767 6.568660 2.638836 6.827983 5.066594 4.130799 5.297630 4.877809 6.289835 4.610584 5.427255 4.261207 5.028395 4.207038 5.966956 3.200264 4.885208 2.937760 4.737438 3.847226 2.144478 3.400589 1.082873 3.876004 2.164619 3.408050 3.128109 6.216114 4.835365 4.193147 5.879575 6.752337 6.222360 7.102205 5.643166 5.770511 3.114174 5.816841 5.588587 4.280624 0.000000 7.043564 8.538741 7.195803 6.538979 8.181437 4.544690 7.104343 5.631280 6.012733 6.857887 4.498483 6.220145 6.825566 7.191812 7.241797 7.096751 6.702606 6.983945 5.414154 7.815342 5.450987 7.840956 6.771978 3.378549 2.148075 3.877231 1.083857 3.400125 2.153966 5.531106 7.791408 3.636796 4.359966 4.992296 7.183125 5.667509 6.532913 7.373206 8.176676 4.585044 8.798900 8.828892 2.496409 4.959815 0.000000 3.054515 4.449300 6.743809 5.158397 6.910143 4.560870 7.673026 4.178936 3.461195 4.938919 4.244493 4.903223 3.511089 5.694778 3.321623 6.238973 5.920104 6.956585 4.914213 6.915770 5.060567 7.042421 6.199939 3.381365 3.880925 2.145705 3.399992 1.083726 2.155788 2.971946 5.691269 3.814944 4.120621 5.319388 5.331637 4.487610 5.830492 4.269638 7.042347 4.298488 7.775095 7.970047 4.963816 2.492511 4.297866 0.000000 5.448794 6.355115 7.870816 6.186560 7.722307 5.257235 7.794177 4.527136 4.642127 5.821380 4.028883 4.860354 5.003781 6.600170 5.313528 7.172472 6.974372 7.412294 5.802609 8.149499 6.011500 8.312361 7.345312 3.852390 3.402365 3.398676 2.152383 2.153232 1.083657 4.388303 6.591096 3.078044 4.205162 4.843088 5.608604 4.106352 5.488110 5.434945 8.145870 4.911815 9.067585 9.319856 4.309229 4.305413 2.482183 2.483405 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0264,-1.6382,-1.9934;-4.9523,-1.5285,-1.8954;4.6422,-2.2138,-1.5307;.2825,1.9811,-.4522;-.5677,4.068,-.5086;2.8769,-2.1542,.4996;2.5025,3.8213,1.3616;-2.148,1.4962,1.4243;-2.1684,.7228,.1273;-1.9933,2.2483,.0931;-.9541,1.3074,2.3401;-3.4372,1.7581,2.1782;-3.3965,.1338,-.4285;-.7236,2.8759,-.3176;-3.4395,-.8671,-1.3054;1.6212,2.4596,-.7048;2.4768,1.2301,-.9323;2.0976,3.2331,.4549;2.3091,.1435,-.0736;3.3869,1.1705,-1.9834;3.0193,-1.0299,-.2817;4.1356,.0071,-2.1746;3.9386,-1.0702,-1.3325;1.6956,-2.2538,1.2536;1.7891,-2.2142,2.6378;.4734,-2.4067,.6055;.621,-2.3313,3.3939;-.6864,-2.5105,1.3696;-.6148,-2.4739,2.7635;-1.259,.173,-.0766;-2.852,2.8424,-.1932;-1.1581,.4898,3.0366;-.042,1.0661,1.7987;-.7789,2.2163,2.9236;-4.2793,1.9745,1.5195;-3.6931,.8878,2.7905;-3.3055,2.6141,2.846;-4.35,.5378,-.1085;1.6313,3.115,-1.5779;1.6028,.1968,.7414;3.5108,2.0121,-2.6536;4.8515,-.0791,-2.9825;2.7569,-2.0841,3.1067;.4401,-2.4228,-.4768;.6804,-2.2987,4.4757;-1.645,-2.6159,.8752;-1.5198,-2.5504,3.3545; 0.1692309 0.1139117 0.0974819 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= 762 RedAO= T EigKep= 1.08D-06 NBF= 762 NBsUse= 760 1.00D-06 EigRej= 6.21D-07 NBFU= 760 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= 781 781 781 781 781 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22440916468 -2150.22440916 1 2.143018976988e+03 -1.127761469419e+04 3.872642671307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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 4.7180 262.79 0.0445 0.000 108 115 -0.10879 109 115 -0.13008 112 113 0.66018 -2150.05102459 2 Singlet-A 5.0444 245.79 0.1139 0.000 106 114 0.10302 111 113 0.29774 111 114 0.57373 111 117 -0.15814 111 119 -0.13420 3 Singlet-A 5.0608 244.99 0.0305 0.000 111 113 0.63852 111 114 -0.26294 4 Singlet-A 5.1233 242.00 0.0095 0.000 112 114 0.68633 112 115 0.12091 5 Singlet-A 5.1473 240.87 0.0599 0.000 108 113 0.10028 108 115 0.13105 109 113 0.13270 109 115 -0.11490 109 116 0.10536 109 118 0.18449 110 113 -0.21967 110 116 -0.12627 112 115 0.36589 112 116 0.35906 112 118 -0.20334 6 Singlet-A 5.2123 237.87 0.0324 0.000 110 113 0.14494 111 114 0.10355 111 116 0.11190 111 117 0.49510 112 115 0.33049 112 116 -0.21740 7 Singlet-A 5.2161 237.70 0.0743 0.000 110 113 0.18715 111 114 -0.10702 111 116 -0.10581 111 117 -0.40730 112 115 0.41124 112 116 -0.22323 8 Singlet-A 5.3309 232.58 0.0033 0.000 108 113 -0.12134 110 113 0.52499 112 116 0.40448 9 Singlet-A 5.4661 226.83 0.0009 0.000 111 115 0.68762 10 Singlet-A 5.4853 226.03 0.0310 0.000 109 113 0.51409 110 116 0.12197 112 118 0.38448 PT33462S Tue Oct 8 01:47:38 2024 -101.57396 -101.57284 -24.70530 -19.19329 -19.18060 -19.13375 -14.33637 -10.32677 -10.29336 -10.28884 -10.27292 -10.25932 -10.24331 -10.23616 -10.20939 -10.20934 -10.20182 -10.20033 -10.19988 -10.19359 -10.19200 -10.19198 -10.18235 -10.18230 -10.18176 -10.18172 -10.17770 -10.16043 -10.15785 -9.48863 -9.48719 -7.25339 -7.25205 -7.24332 -7.24302 -7.24182 -7.24163 -1.24276 -1.13488 -1.09549 -1.04590 -0.93581 -0.92459 -0.89628 -0.88806 -0.86582 -0.84455 -0.82141 -0.77965 -0.77472 -0.75926 -0.75740 -0.74293 -0.72946 -0.69353 -0.67477 -0.65925 -0.63399 -0.62303 -0.61919 -0.60293 -0.58348 -0.56861 -0.55808 -0.55590 -0.54711 -0.51944 -0.51241 -0.50805 -0.50294 -0.49242 -0.49066 -0.48598 -0.47701 -0.47465 -0.45993 -0.45626 -0.45345 -0.44269 -0.43931 -0.43425 -0.43019 -0.42200 -0.41655 -0.41242 -0.41131 -0.40439 -0.40012 -0.39318 -0.39231 -0.38572 -0.38049 -0.37728 -0.37420 -0.37052 -0.36473 -0.35988 -0.35432 -0.35209 -0.34519 -0.34225 -0.33941 -0.33810 -0.33414 -0.32288 -0.30974 -0.28950 -0.27417 -0.26530 -0.26296 -0.24755 -0.24336 -0.04377 -0.03656 -0.02896 -0.02305 -0.01899 -0.01669 -0.01102 -0.00069 0.00126 0.00883 0.00970 0.01526 0.01830 0.02037 0.02561 0.03006 0.03412 0.03652 0.03868 0.04311 0.04627 0.05295 0.05357 0.05746 0.06159 0.06559 0.06803 0.07076 0.07288 0.07895 0.08171 0.08349 0.08778 0.08905 0.09198 0.09579 0.09840 0.09911 0.10319 0.10525 0.10741 0.10969 0.11363 0.11513 0.11945 0.12063 0.12397 0.12414 0.12750 0.12885 0.13035 0.13597 0.13773 0.13878 0.14322 0.14375 0.14555 0.14948 0.15272 0.15486 0.15645 0.15912 0.16229 0.16541 0.16714 0.16885 0.17184 0.17527 0.18000 0.18127 0.18283 0.18413 0.18811 0.18914 0.19148 0.19479 0.19763 0.20002 0.20338 0.20504 0.20614 0.20884 0.21289 0.21458 0.21492 0.21713 0.22146 0.22324 0.22424 0.22691 0.22926 0.23101 0.23124 0.23401 0.23476 0.23597 0.23936 0.24317 0.24385 0.24517 0.24811 0.24900 0.25225 0.25709 0.25856 0.25950 0.26001 0.26362 0.26769 0.26897 0.26979 0.27097 0.27548 0.27797 0.28018 0.28066 0.28424 0.28710 0.29204 0.29337 0.29533 0.29985 0.30108 0.30591 0.30808 0.30980 0.31408 0.31811 0.31992 0.32310 0.32644 0.32986 0.33070 0.33312 0.33736 0.34000 0.34245 0.34320 0.34880 0.35171 0.35532 0.35893 0.36386 0.36568 0.36694 0.37225 0.37340 0.37568 0.38104 0.38371 0.38745 0.39260 0.39567 0.39919 0.40353 0.40945 0.41116 0.42098 0.42416 0.42640 0.43272 0.43668 0.45194 0.45422 0.45784 0.46166 0.46699 0.47624 0.48380 0.48941 0.49155 0.49929 0.50180 0.50251 0.51199 0.52093 0.52638 0.53199 0.53459 0.53992 0.55088 0.55615 0.56679 0.56759 0.56835 0.57211 0.57396 0.57988 0.58646 0.59090 0.59447 0.59801 0.60309 0.60651 0.61216 0.62090 0.62260 0.62855 0.63476 0.63615 0.63998 0.64389 0.64757 0.65348 0.66004 0.66516 0.66775 0.67035 0.67412 0.67774 0.68152 0.68324 0.68763 0.69231 0.69745 0.70162 0.70215 0.70334 0.70696 0.71081 0.71483 0.72213 0.72580 0.72894 0.73359 0.73526 0.74218 0.74540 0.75006 0.75139 0.75402 0.76005 0.76458 0.76694 0.77062 0.77579 0.78069 0.78837 0.79071 0.79782 0.79902 0.80674 0.80798 0.82192 0.82308 0.83081 0.83448 0.84091 0.84409 0.84853 0.85253 0.85527 0.86222 0.86433 0.86924 0.87477 0.87679 0.89177 0.89539 0.90074 0.90679 0.90867 0.91053 0.92046 0.92573 0.93174 0.93593 0.93719 0.94803 0.94893 0.95677 0.96067 0.96795 0.97431 0.97963 0.98184 0.98321 0.98992 0.99469 1.00264 1.00996 1.01459 1.01901 1.02741 1.03463 1.03863 1.04941 1.05693 1.06116 1.06356 1.07175 1.07510 1.08275 1.09208 1.09780 1.10975 1.11692 1.12008 1.13003 1.13978 1.14387 1.15544 1.15731 1.17757 1.17973 1.18501 1.18876 1.19507 1.21251 1.21901 1.22473 1.23224 1.25081 1.26047 1.26562 1.28179 1.29044 1.29578 1.30443 1.31600 1.32371 1.33270 1.34103 1.35402 1.37664 1.38373 1.39540 1.40606 1.41352 1.42631 1.44017 1.44072 1.44967 1.45573 1.45889 1.46706 1.47808 1.48564 1.48993 1.49982 1.50894 1.51818 1.52669 1.52951 1.53547 1.54017 1.54503 1.55402 1.55716 1.56715 1.57077 1.57525 1.57817 1.58718 1.59033 1.59541 1.59934 1.60746 1.61280 1.61992 1.63214 1.63760 1.64706 1.65096 1.65514 1.65977 1.66769 1.67379 1.68454 1.69060 1.69618 1.70120 1.70551 1.71585 1.71809 1.72178 1.73401 1.74274 1.74736 1.75422 1.76104 1.77019 1.78058 1.78931 1.79536 1.79893 1.81092 1.81576 1.81905 1.82753 1.84426 1.84817 1.84839 1.85970 1.87087 1.87763 1.88705 1.89862 1.90313 1.91148 1.92098 1.92766 1.93088 1.94229 1.94728 1.95204 1.95948 1.96731 1.97447 1.98303 1.98815 1.99818 2.00625 2.00961 2.01828 2.02871 2.03679 2.04048 2.04645 2.05306 2.06567 2.06950 2.07387 2.07785 2.08597 2.09134 2.09897 2.10352 2.10489 2.12124 2.12632 2.15233 2.16765 2.17407 2.19842 2.20473 2.21323 2.22665 2.22949 2.23406 2.23876 2.25010 2.26849 2.27236 2.28749 2.30742 2.31498 2.32460 2.33553 2.33955 2.34005 2.35809 2.37427 2.39281 2.41098 2.42262 2.43657 2.44483 2.46292 2.47170 2.48130 2.48814 2.49804 2.50941 2.52390 2.53929 2.54278 2.55188 2.56798 2.57484 2.58349 2.59132 2.59936 2.60732 2.62731 2.62830 2.65493 2.66054 2.67101 2.68137 2.68648 2.70314 2.70872 2.72098 2.72925 2.73518 2.74459 2.75215 2.75849 2.76210 2.76853 2.76958 2.77323 2.77983 2.78979 2.79895 2.80237 2.80867 2.81530 2.82100 2.82652 2.83443 2.83827 2.84760 2.86243 2.86879 2.87579 2.88285 2.89534 2.90062 2.90966 2.91242 2.92717 2.93678 2.94561 2.95060 2.95843 2.96054 2.97687 2.98658 2.99841 3.00525 3.02160 3.03679 3.05280 3.06186 3.06754 3.09479 3.09828 3.10267 3.11632 3.12393 3.13809 3.15236 3.15850 3.16754 3.17234 3.18284 3.19452 3.20321 3.21891 3.24547 3.26188 3.26825 3.30279 3.31283 3.33635 3.35688 3.36489 3.37672 3.38670 3.40118 3.43080 3.44900 3.46338 3.52873 3.55906 3.56447 3.58418 3.59414 3.63971 3.66055 3.66983 3.71076 3.71344 3.73481 3.76699 3.77699 3.80235 3.82236 3.83975 3.85763 3.86706 3.88914 3.89770 3.96109 3.96803 3.99428 4.00892 4.02038 4.03665 4.06046 4.10143 4.12870 4.13939 4.14976 4.15812 4.17659 4.18964 4.22906 4.24819 4.32129 4.35086 4.53360 4.56985 4.65457 4.83994 4.85645 4.86562 5.10086 5.12961 5.14842 5.23404 5.43109 5.44663 5.65126 5.86357 5.87624 6.33207 6.46080 6.74506 9.75778 9.82795 23.52902 23.55909 23.62800 23.77825 23.80878 23.86212 23.88850 23.91355 23.94549 23.96049 23.98158 23.99257 24.01422 24.03184 24.04533 24.08054 24.09154 24.09663 24.17207 24.18480 24.19611 24.34510 25.83992 25.95857 25.98945 26.21084 26.54343 26.59734 35.86971 49.93609 49.98526 50.01077 66.80024 215.74889 215.83059 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 F 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 0.368052 0.551684 -0.197794 0.144125 -0.326377 -0.026871 -0.351684 0.091230 0.886548 -0.385189 -0.526206 -0.364115 -1.559123 -0.087684 -0.393988 0.383652 0.641143 -0.411724 1.067716 -0.528905 -0.534643 0.046485 -0.937370 -0.376936 -0.224935 0.063741 -0.038130 0.067245 -0.371405 0.203292 0.207657 0.177490 0.140350 0.172978 0.157883 0.171621 0.174936 0.199003 0.256524 0.233947 0.170814 0.184453 0.170625 0.183226 0.171147 0.189716 0.165796 -0.00000 -3.9484 -1.2786 0.4572 4.1754 -184.3461 -225.8950 -171.2255 -1.7892 -22.7253 -16.6480 9.4761 -32.0728 22.5967 -1.7892 -22.7253 -16.6480 -68.6293 -142.6703 2.7058 -64.3198 54.2573 -18.4914 30.1097 -15.4596 -45.0019 -49.9372 -8282.2023 -5863.3689 -2912.2494 -56.1217 -242.4519 -104.2858 -68.2493 -129.6380 -112.7079 -2400.5719 -1787.1766 -1353.6268 -178.5993 -163.2717 -46.2601 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum Cyfluthrin_beta CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2244092 RMSD=5.359e-09 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -1.6820246096 -0.6719964243 -2.7026411012 0 -4.323144116 0.3720040432 -3.4216584079 0 4.0236165899 -3.4067966465 -0.470552361 0 0.9403545666 1.8872191444 0.0137811318 0 0.7876840986 4.1355327632 0.0688901829 0 1.7937190548 -2.9213318651 0.955666365 0 2.8863471267 2.7774730347 2.6642441585 0 -1.995966494 2.0850730409 1.014856745 0 -1.8179496526 1.4529069242 -0.3450960072 0 -1.2128998921 2.8379607464 -0.0722217953 0 -1.2671029537 1.4562137655 2.1865525272 0 -3.3274121625 2.6967926279 1.4048588803 0 -2.9159026801 1.3337889828 -1.3168888084 0 0.2446527244 3.0477779628 0.0053395671 0 -2.9585889419 0.4648056137 -2.324735552 0 2.3667694997 1.9229685721 0.23511236 0 2.8608703526 0.5017473415 0.0571293438 0 2.6445472193 2.4172250479 1.5948352895 0 2.1225388884 -0.5293497371 0.638250679 0 4.0035963772 0.2245836219 -0.6871417068 0 2.4951319373 -1.8518320179 0.4466234427 0 4.4083436783 -1.1021239976 -0.850210602 0 3.6515826325 -2.1139103548 -0.2914626252 0 0.4563285339 -2.6856303788 1.3157242935 0 0.1065449362 -2.7756792975 2.6558762609 0 -0.4819180296 -2.3887535118 0.3315194399 0 -1.2246720639 -2.5609455858 3.0188286529 0 -1.8043451092 -2.1647145766 0.7065883855 0 -2.1779210612 -2.2511039426 2.049188697 0 -1.0887021922 0.6539984989 -0.3717287187 0 -1.7260198148 3.6966122776 -0.4865284313 0 -1.9091229014 0.7019189532 2.649345285 0 -0.3385337685 0.9710954937 1.8937320444 0 -1.037019285 2.2160630779 2.9394616468 0 -3.8136503907 3.2198251436 0.5803289103 0 -4.0042250078 1.9155461077 1.7645592526 0 -3.1788927217 3.4150087493 2.216144695 0 -3.7641211504 2.0012449383 -1.2175177772 0 2.8442352685 2.5993309156 -0.4765712988 0 1.2378567088 -0.3075055078 1.2163765124 0 4.5716791248 1.0255091289 -1.1439092474 0 5.2899990886 -1.3586316284 -1.4243904333 0 0.8663243074 -2.9991191353 3.3949296386 0 -0.168218391 -2.3172635557 -0.7024518569 0 -1.5099389767 -2.6252347497 4.0624934612 0 -2.540580422 -1.9191054908 -0.0497819318 0 -3.2069468951 -2.0716839073 2.3376803967 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.682,-.672,-2.7026;-4.3231,.372,-3.4217;4.0236,-3.4068,-.4706;.9404,1.8872,.0138;.7877,4.1355,.0689;1.7937,-2.9213,.9557;2.8863,2.7775,2.6642;-1.996,2.0851,1.0149;-1.8179,1.4529,-.3451;-1.2129,2.838,-.0722;-1.2671,1.4562,2.1866;-3.3274,2.6968,1.4049;-2.9159,1.3338,-1.3169;.2447,3.0478,.0053;-2.9586,.4648,-2.3247;2.3668,1.923,.2351;2.8609,.5017,.0571;2.6445,2.4172,1.5948;2.1225,-.5293,.6383;4.0036,.2246,-.6871;2.4951,-1.8518,.4466;4.4083,-1.1021,-.8502;3.6516,-2.1139,-.2915;.4563,-2.6856,1.3157;.1065,-2.7757,2.6559;-.4819,-2.3888,.3315;-1.2247,-2.5609,3.0188;-1.8043,-2.1647,.7066;-2.1779,-2.2511,2.0492;-1.0887,.654,-.3717;-1.726,3.6966,-.4865;-1.9091,.7019,2.6493;-.3385,.9711,1.8937;-1.037,2.2161,2.9395;-3.8136,3.2198,.5803;-4.0042,1.9155,1.7646;-3.1789,3.415,2.2161;-3.7641,2.0012,-1.2175;2.8442,2.5993,-.4766;1.2379,-.3075,1.2164;4.5717,1.0255,-1.1439;5.29,-1.3586,-1.4244;.8663,-2.9991,3.3949;-.1682,-2.3173,-.7025;-1.5099,-2.6252,4.0625;-2.5406,-1.9191,-.0498;-3.2069,-2.0717,2.3377; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyfluthrin_beta CONF64 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 19 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 34.9688527 34.9688527 18.9984033 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 3 3 1 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 14.2400000 14.2400000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1483 A 1309 A 1309 1914 1483 112 112 3111.7724004563 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 -0.0615913986 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.929579 0.000000 6.709374 9.625839 0.000000 4.561294 6.465488 6.145542 0.000000 6.073976 7.243524 8.224901 2.254165 0.000000 5.524809 8.211154 2.691137 4.973685 7.183162 0.000000 7.846803 9.736594 7.026060 3.406522 3.603412 6.048922 0.000000 4.638942 5.294623 8.282660 3.108582 3.584403 6.279276 5.199700 0.000000 3.176745 4.112127 7.599760 2.815255 3.762605 5.819802 5.739426 1.510230 0.000000 4.411234 5.193581 8.159459 2.355379 2.388711 6.577672 4.929070 1.536806 1.535877 0.000000 5.348425 6.478189 7.661644 3.127230 3.985648 5.481480 4.384639 1.516436 2.590885 2.648438 0.000000 5.561258 5.448981 9.736970 4.561177 4.559474 7.615188 6.340612 1.516262 2.624513 2.583188 2.528825 0.000000 2.732387 2.708397 8.446678 4.116757 4.846309 6.741743 7.183296 2.616820 1.471078 2.590743 3.873968 3.071649 0.000000 4.988183 6.306255 7.494570 1.353133 1.217429 6.239631 3.757843 2.639375 2.630731 1.474618 3.094539 3.852466 3.830817 0.000000 1.750642 1.753243 8.196249 4.763789 5.765262 6.694131 8.025062 3.834682 2.489252 3.708519 4.918916 4.362072 1.331431 4.728822 0.000000 5.635333 7.780258 5.625789 1.443927 2.723340 4.931007 2.626941 4.434833 4.250820 3.707519 4.151025 5.864368 5.537370 2.412752 6.085927 0.000000 5.443519 7.983036 4.111830 2.368500 4.183615 3.696438 3.460726 5.197406 4.791435 4.697896 4.741900 6.702943 5.995942 3.650965 6.288144 1.515151 0.000000 6.835994 8.825920 6.331421 2.384305 2.954493 5.443587 1.154072 4.688397 4.960557 4.223268 4.071201 5.981517 6.369503 2.946793 7.111267 1.473193 2.465845 0.000000 5.065235 7.670862 3.622601 2.761762 4.885400 2.435252 3.952610 4.892763 4.519266 4.792567 4.222484 6.379471 5.716620 4.089361 5.965358 2.497205 1.394990 3.141632 0.000000 6.098556 8.765496 3.637889 3.555151 5.119492 4.180809 4.358587 6.507916 5.959545 5.866830 6.128238 8.014485 7.036077 4.751801 7.156217 2.532640 1.391611 3.444141 2.421458 0.000000 5.362697 8.148493 2.365458 4.072492 6.237515 1.376566 5.147947 5.999340 5.490974 6.001071 5.303294 7.450518 6.522074 5.409766 6.541430 3.782900 2.413463 4.423298 1.387266 2.805778 0.000000 6.380368 9.220861 2.367207 4.659356 6.433271 3.661553 5.451526 7.392692 6.749078 6.908539 6.926595 8.908368 7.732790 5.940537 7.674711 3.807510 2.406313 4.634118 2.787201 1.396626 2.429860 0.000000 6.028289 8.920435 1.357217 4.842827 6.883844 2.378848 5.766058 7.157705 6.529996 6.944947 6.563521 8.644463 7.487990 6.191792 7.380945 4.269007 2.754706 5.010332 2.390225 2.397713 1.396723 1.381520 0.000000 4.977403 7.391568 4.054184 4.779152 6.942093 1.404924 6.129355 5.372512 5.005812 5.934878 4.569839 6.579902 5.870122 5.885056 5.902530 5.104576 4.186318 5.559257 2.807984 5.006389 2.367969 4.776734 3.622094 0.000000 6.028115 8.152698 5.051368 5.423885 7.410891 2.399684 6.210062 5.544404 5.530864 6.379374 4.473935 6.580658 6.465739 6.399771 6.685977 5.748565 5.008125 5.876523 3.630570 5.946794 3.382254 5.796456 4.657471 1.387971 0.000000 3.686956 6.038472 4.688238 4.517495 6.651855 2.419034 6.593687 4.772255 4.123244 5.293003 4.340672 5.925510 4.743296 5.494558 4.618700 5.168681 4.427699 5.870961 3.214757 5.290278 3.027269 5.192934 4.189209 1.391798 2.428711 0.000000 6.042559 7.725451 6.358913 5.788248 7.589106 3.673854 6.747216 5.118231 5.270577 6.221167 4.102689 5.888143 6.068580 6.534356 6.380855 6.383809 5.902830 6.463807 4.582396 6.987716 4.577775 6.987739 5.910645 2.396221 1.396418 2.793379 0.000000 3.723710 5.460926 6.074007 4.942826 6.842397 3.685183 7.089445 4.265260 3.767414 5.097363 3.948423 5.142136 4.191604 5.644486 4.175593 5.859150 5.412583 6.447930 4.254351 6.432994 4.318678 6.492320 5.546696 2.398551 2.797231 1.392725 2.416501 0.000000 5.031837 6.435281 6.792922 5.567068 7.314747 4.173598 7.163218 4.461545 4.425141 5.597341 3.820034 5.120368 4.972580 6.174490 5.207381 6.431793 6.077492 6.727253 4.842431 7.199145 4.956315 7.287356 6.283358 2.768764 2.421164 2.417801 1.394592 1.396280 0.000000 2.746534 4.454571 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3.399297 1.082957 2.130347 5.712576 6.747207 6.120408 7.976760 7.451212 8.284449 6.771012 8.698253 8.524585 6.936710 8.476604 10.385451 10.357231 10.380909 9.659641 4.748220 4.949583 2.505749 0.000000 7.006422 9.206570 5.007659 5.942554 7.872228 2.610769 6.163068 6.301307 6.404190 7.100409 5.085438 7.347872 7.435090 6.959940 7.703461 6.038438 5.232131 5.978227 3.908595 6.074376 3.558341 5.845144 4.704333 2.142304 1.083231 3.402174 2.169266 3.880191 3.411448 5.599564 8.162033 4.685796 4.412242 5.570305 8.276437 7.108748 7.674266 8.229176 7.088250 3.482659 7.108329 6.744327 0.000000 2.999878 5.647092 4.337319 4.406767 6.568660 2.638836 6.827983 5.066594 4.130799 5.297630 4.877809 6.289835 4.610584 5.427255 4.261207 5.028395 4.207038 5.966956 3.200264 4.885208 2.937760 4.737438 3.847226 2.144478 3.400589 1.082873 3.876004 2.164619 3.408050 3.128109 6.216114 4.835365 4.193147 5.879575 6.752337 6.222360 7.102205 5.643166 5.770511 3.114174 5.816841 5.588587 4.280624 0.000000 7.043564 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8.312361 7.345312 3.852390 3.402365 3.398676 2.152383 2.153232 1.083657 4.388303 6.591096 3.078044 4.205162 4.843088 5.608604 4.106352 5.488110 5.434945 8.145870 4.911815 9.067585 9.319856 4.309229 4.305413 2.482183 2.483405 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0264,-1.6382,-1.9934;-4.9523,-1.5285,-1.8954;4.6422,-2.2138,-1.5307;.2825,1.9811,-.4522;-.5677,4.068,-.5086;2.8769,-2.1542,.4996;2.5025,3.8213,1.3616;-2.148,1.4962,1.4243;-2.1684,.7228,.1273;-1.9933,2.2483,.0931;-.9541,1.3074,2.3401;-3.4372,1.7581,2.1782;-3.3965,.1338,-.4285;-.7236,2.8759,-.3176;-3.4395,-.8671,-1.3054;1.6212,2.4596,-.7048;2.4768,1.2301,-.9323;2.0976,3.2331,.4549;2.3091,.1435,-.0736;3.3869,1.1705,-1.9834;3.0193,-1.0299,-.2817;4.1356,.0071,-2.1746;3.9386,-1.0702,-1.3325;1.6956,-2.2538,1.2536;1.7891,-2.2142,2.6378;.4734,-2.4067,.6055;.621,-2.3313,3.3939;-.6864,-2.5105,1.3696;-.6148,-2.4739,2.7635;-1.259,.173,-.0766;-2.852,2.8424,-.1932;-1.1581,.4898,3.0366;-.042,1.0661,1.7987;-.7789,2.2163,2.9236;-4.2793,1.9745,1.5195;-3.6931,.8878,2.7905;-3.3055,2.6141,2.846;-4.35,.5378,-.1085;1.6313,3.115,-1.5779;1.6028,.1968,.7414;3.5108,2.0121,-2.6536;4.8515,-.0791,-2.9825;2.7569,-2.0841,3.1067;.4401,-2.4228,-.4768;.6804,-2.2987,4.4757;-1.645,-2.6159,.8752;-1.5198,-2.5504,3.3545; 0.1692309 0.1139117 0.0974819 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= 1309 RedAO= T EigKep= 1.05D-06 NBF= 1309 NBsUse= 1303 1.00D-06 EigRej= 8.41D-07 NBFU= 1303 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= 1458 1458 1458 1458 1458 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.22941077603 -2150.31827271431 -0.088861938280 -2150.31801861149 0.000254102825 -2150.31884231140 -0.000823699913 -2150.31889854138 -0.000056229980 -2150.31890319181 -0.000004650430 -2150.31890436777 -0.000001175959 -2150.31890445765 -0.000000089883 -2150.31890447608 -0.000000018425 -2150.31890447663 -0.000000000548 -2150.31890447686 -0.000000000236 -2150.31890447698 -0.000000000122 -2150.31890448 12 2.142603404623e+03 -1.127779715992e+04 3.873146214094e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320197082 LenY= 11317996310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.27243 0.27386 0.27672 0.27865 0.27932 0.28409 0.28689 0.28779 0.29219 0.29421 0.29784 0.29949 0.30176 0.30583 0.30811 0.30875 0.31320 0.31504 0.31689 0.31969 0.32082 0.32271 0.32788 0.32949 0.33204 0.33470 0.33861 0.33917 0.34383 0.34560 0.34733 0.34911 0.35279 0.35486 0.35704 0.36056 0.36553 0.36730 0.36772 0.37085 0.37650 0.37763 0.38007 0.38170 0.38445 0.38574 0.38872 0.39041 0.39188 0.39475 0.40120 0.40339 0.40539 0.41046 0.41693 0.41892 0.42008 0.42268 0.42782 0.43091 0.43538 0.43616 0.44138 0.44324 0.44670 0.45066 0.45462 0.45654 0.46314 0.46582 0.46755 0.47253 0.47565 0.47718 0.48032 0.48489 0.48812 0.49263 0.49353 0.49509 0.49942 0.50145 0.50481 0.50719 0.51010 0.51524 0.51906 0.52035 0.52383 0.53027 0.53242 0.53738 0.54166 0.54284 0.54436 0.54481 0.55330 0.55621 0.55868 0.56260 0.56557 0.56641 0.56669 0.57068 0.57355 0.57671 0.57942 0.58151 0.58520 0.58750 0.58848 0.59188 0.59631 0.59788 0.60195 0.60387 0.60533 0.60856 0.61244 0.61770 0.61912 0.62117 0.62312 0.62378 0.62659 0.62753 0.63328 0.63568 0.63945 0.64183 0.64506 0.64642 0.65077 0.65358 0.65840 0.66224 0.66519 0.66942 0.67090 0.67600 0.67913 0.67939 0.68314 0.68967 0.69074 0.69362 0.69959 0.70302 0.70717 0.71030 0.71119 0.71630 0.71975 0.72745 0.72903 0.73198 0.73364 0.73795 0.74129 0.74653 0.75062 0.75317 0.75403 0.75858 0.76298 0.76385 0.76674 0.77068 0.77706 0.77900 0.78353 0.78924 0.79489 0.80176 0.80345 0.80581 0.80936 0.81388 0.82025 0.82251 0.82305 0.82713 0.83066 0.83449 0.83938 0.84704 0.84984 0.85288 0.85849 0.86160 0.86778 0.87058 0.87368 0.87881 0.88549 0.89233 0.89432 0.90417 0.90564 0.90864 0.91553 0.92122 0.92543 0.92583 0.92995 0.93692 0.93941 0.94230 0.94675 0.95396 0.95786 0.96789 0.97149 0.97572 0.98059 0.98941 0.99371 0.99629 0.99939 1.00605 1.00847 1.01397 1.01672 1.02571 1.02627 1.03257 1.03461 1.05037 1.05629 1.06142 1.06296 1.06682 1.07369 1.07768 1.08231 1.08376 1.08794 1.09360 1.09607 1.10013 1.11029 1.11444 1.11614 1.12107 1.12890 1.13276 1.13368 1.13589 1.13606 1.14083 1.14271 1.15171 1.15450 1.15799 1.15934 1.16247 1.16846 1.16929 1.17875 1.18210 1.18502 1.18845 1.19353 1.19665 1.19842 1.20340 1.20650 1.21066 1.21171 1.21511 1.22107 1.22510 1.22853 1.23314 1.23691 1.23757 1.24278 1.24491 1.24595 1.25430 1.25649 1.25828 1.26278 1.26566 1.27023 1.27481 1.27575 1.28041 1.28154 1.28432 1.28942 1.29214 1.30191 1.30630 1.30917 1.31001 1.31440 1.31572 1.31867 1.32392 1.32480 1.32830 1.33286 1.33706 1.34183 1.34830 1.35024 1.35185 1.35885 1.36149 1.36229 1.36706 1.37046 1.37754 1.37847 1.38190 1.38711 1.39180 1.39239 1.39622 1.39818 1.40192 1.40961 1.41139 1.41367 1.42113 1.42591 1.42811 1.43100 1.43539 1.44100 1.44229 1.44398 1.44578 1.44869 1.45407 1.45794 1.46598 1.46702 1.47108 1.47630 1.48049 1.48165 1.48600 1.49012 1.49191 1.49989 1.50315 1.50815 1.51332 1.51519 1.52061 1.52434 1.53336 1.53507 1.53803 1.54092 1.54767 1.55174 1.55759 1.56038 1.56435 1.56904 1.57347 1.58050 1.58494 1.58633 1.59039 1.60329 1.60852 1.60935 1.60989 1.61931 1.62452 1.63382 1.64003 1.64269 1.64896 1.65458 1.65606 1.66313 1.66505 1.67272 1.67921 1.68103 1.69025 1.69673 1.70396 1.70720 1.71486 1.72312 1.72431 1.73752 1.74159 1.74707 1.74941 1.75791 1.76439 1.76841 1.78050 1.78829 1.79397 1.79873 1.80788 1.82044 1.82818 1.83400 1.84074 1.84606 1.85476 1.86187 1.86456 1.87475 1.87586 1.88464 1.89101 1.89623 1.89795 1.91658 1.92111 1.92452 1.92831 1.93756 1.93922 1.94866 1.95253 1.95675 1.97021 1.97236 1.98119 1.98329 1.99141 1.99362 2.00145 2.01011 2.01961 2.03307 2.03580 2.03912 2.04762 2.05596 2.05854 2.06578 2.07226 2.07440 2.07759 2.08208 2.08979 2.09354 2.10087 2.10496 2.11529 2.12361 2.13042 2.13174 2.13890 2.14170 2.14859 2.15024 2.16267 2.16973 2.17503 2.18489 2.18956 2.19879 2.20428 2.20546 2.21300 2.21526 2.22431 2.23012 2.24193 2.25221 2.26173 2.27490 2.28048 2.28377 2.29477 2.30608 2.31515 2.32279 2.33583 2.35551 2.35834 2.36504 2.37393 2.37563 2.37976 2.39346 2.39563 2.40552 2.40903 2.41476 2.41561 2.42671 2.43056 2.43904 2.44383 2.44777 2.46357 2.47091 2.48283 2.49096 2.49423 2.50071 2.50918 2.51922 2.52743 2.54140 2.54677 2.56512 2.56812 2.58127 2.58722 2.59166 2.61025 2.62039 2.63515 2.64085 2.65055 2.65973 2.67451 2.69404 2.70560 2.70825 2.72129 2.73865 2.75187 2.75796 2.76893 2.78023 2.78969 2.79410 2.79792 2.80890 2.81116 2.81825 2.82366 2.82552 2.83392 2.84027 2.84564 2.85120 2.85980 2.86209 2.87378 2.87775 2.88668 2.88910 2.89374 2.89844 2.90496 2.90934 2.91417 2.91783 2.92068 2.92352 2.93238 2.93899 2.94679 2.95718 2.95809 2.96270 2.96833 2.97242 2.97562 2.98076 2.99246 2.99746 3.00272 3.01150 3.01551 3.01838 3.02803 3.02950 3.03134 3.04317 3.04892 3.04998 3.06198 3.07050 3.07248 3.07957 3.08272 3.08614 3.09790 3.10270 3.11363 3.11938 3.12348 3.12630 3.13222 3.13739 3.14692 3.15202 3.16572 3.16882 3.17441 3.17822 3.18932 3.19729 3.20048 3.21295 3.21704 3.21823 3.23125 3.23263 3.23760 3.24644 3.25133 3.25550 3.26853 3.27413 3.27938 3.28321 3.28840 3.29350 3.29610 3.30311 3.30667 3.31262 3.31944 3.32363 3.32916 3.33246 3.33820 3.34213 3.34552 3.35567 3.36448 3.37481 3.37815 3.38683 3.39370 3.40124 3.41306 3.41661 3.42243 3.42537 3.42845 3.44401 3.44584 3.45534 3.45972 3.46317 3.46768 3.47477 3.48634 3.48968 3.49345 3.50872 3.51087 3.52208 3.52528 3.54319 3.54556 3.55264 3.56025 3.56941 3.57595 3.58166 3.59024 3.59260 3.60146 3.60455 3.60882 3.61755 3.62490 3.62789 3.64322 3.64585 3.65171 3.66072 3.66314 3.66495 3.68200 3.68860 3.69206 3.70144 3.70215 3.71041 3.71948 3.72474 3.73288 3.74147 3.74869 3.75038 3.76321 3.77860 3.78392 3.78921 3.79661 3.80503 3.80927 3.81818 3.82395 3.83429 3.83997 3.85708 3.86354 3.86863 3.87840 3.88664 3.89890 3.90899 3.92249 3.92948 3.94520 3.96223 3.97535 3.99294 4.00127 4.01181 4.02450 4.03246 4.03800 4.04757 4.07290 4.08662 4.09102 4.11417 4.13134 4.14159 4.16329 4.18932 4.19401 4.19889 4.20470 4.20977 4.21473 4.22573 4.23366 4.24244 4.24737 4.26020 4.27256 4.27825 4.28691 4.30183 4.30900 4.31880 4.32444 4.33101 4.33832 4.34417 4.35188 4.35669 4.35939 4.36422 4.37925 4.38004 4.38414 4.39064 4.39427 4.40196 4.40497 4.41097 4.41927 4.43028 4.43782 4.44460 4.45377 4.45845 4.46423 4.47585 4.48769 4.49040 4.49374 4.49759 4.50360 4.51369 4.51786 4.52474 4.52900 4.54405 4.55209 4.55787 4.56122 4.56525 4.57550 4.58889 4.59233 4.60593 4.61397 4.62004 4.62363 4.63188 4.63448 4.65124 4.66512 4.68366 4.69625 4.70594 4.71810 4.72908 4.73467 4.74710 4.75122 4.75807 4.77067 4.77473 4.78471 4.80360 4.82266 4.83785 4.83993 4.84895 4.87127 4.89529 4.90728 4.91852 4.95070 4.95605 4.97129 4.99273 5.00174 5.03232 5.04152 5.07747 5.09367 5.14357 5.15041 5.17295 5.17907 5.18330 5.19812 5.20934 5.23562 5.25027 5.25128 5.26050 5.26965 5.27420 5.28525 5.29777 5.33148 5.34291 5.35050 5.37164 5.38251 5.40723 5.45024 5.45762 5.46904 5.48578 5.53537 5.53804 5.55162 5.56728 5.59182 5.59599 5.61258 5.62296 5.65763 5.67114 5.67682 5.69735 5.71354 5.73798 5.76870 5.77121 5.77563 5.80942 5.81848 5.82956 5.83676 5.86000 5.86333 5.88778 5.90958 5.91286 5.92426 5.93749 5.95367 5.96811 5.98459 5.99326 5.99849 6.01290 6.02001 6.08244 6.14164 6.21357 6.25581 6.26709 6.33214 6.43739 6.46886 6.50534 6.55485 6.59970 6.62212 6.65514 6.67103 6.71488 6.74209 6.75011 6.78463 6.88502 6.91148 6.92405 6.92926 7.09023 7.09775 7.10179 7.10846 7.11399 7.12374 7.13861 7.16125 7.16499 7.17767 7.18219 7.19725 7.21392 7.22365 7.23351 7.25096 7.26322 7.26969 7.27996 7.28476 7.29493 7.30898 7.31621 7.31937 7.32125 7.32750 7.33366 7.34805 7.35824 7.37296 7.37572 7.38634 7.39930 7.40671 7.42896 7.44232 7.44858 7.46265 7.46450 7.47878 7.48271 7.48765 7.49609 7.50780 7.51499 7.53807 7.56648 7.57268 7.58660 7.60532 7.61806 7.62444 7.63192 7.64032 7.65692 7.66884 7.68132 7.69970 7.70916 7.71286 7.72409 7.73714 7.75702 7.79450 7.82329 7.84133 7.86095 7.86502 7.90291 7.91478 7.91740 7.95034 7.95517 7.96061 7.97155 7.97469 7.97650 8.01485 8.02185 8.02637 8.06626 8.06788 8.11005 8.12808 8.13743 8.17513 8.18567 8.19531 8.23081 8.24229 8.28440 8.28750 8.29532 8.30233 8.33573 8.34624 8.35249 8.42759 8.45420 8.46882 8.47399 8.51669 8.54007 8.57916 8.61965 8.67441 8.72397 8.74805 8.84281 8.98261 9.04391 9.38356 9.39399 10.01726 10.08697 10.20720 10.21103 10.88554 10.89334 11.19337 14.40151 14.44267 14.46498 14.47670 14.50770 14.51745 14.58770 14.62716 14.68004 14.80739 14.97951 15.02175 15.11240 15.12598 15.24160 19.32920 19.35531 19.38672 19.48768 19.74138 23.97877 24.07976 24.11397 24.34998 24.46985 24.58165 24.60834 24.65685 24.77009 24.96604 24.97699 24.98208 25.00150 25.13281 25.25014 25.38184 25.39931 25.40400 25.43342 25.71448 25.80847 25.81459 25.96546 26.18810 26.58435 26.82874 27.79155 28.29331 37.00933 50.26574 50.29549 50.48505 67.03216 216.03608 216.12163 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 F 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 -0.408771 -0.376866 -0.561282 -0.318662 -0.818739 -0.867593 -1.200036 -0.103289 0.899160 -0.564321 -0.603003 -0.425187 0.461535 0.806627 -0.431658 0.579001 0.652369 0.741912 -0.435136 -0.506478 0.564951 -0.205388 0.134613 0.213173 -0.348406 -0.015262 -0.132556 0.207791 -0.327420 0.277982 0.153597 0.182470 0.271597 0.163228 0.166583 0.161261 0.155402 0.178280 0.186149 0.315248 0.166892 0.170807 0.164611 0.180476 0.158625 0.183331 0.152383 -0.00000 -3.8082 -1.5542 0.3718 4.1299 -183.5704 -224.9729 -171.0430 -2.8075 -22.4066 -16.4093 9.6250 -31.7775 22.1525 -2.8075 -22.4066 -16.4093 -63.4609 -145.5327 0.5375 -62.2470 49.9259 -18.9343 29.0690 -15.8923 -45.2960 -48.9823 -8250.6996 -5840.2675 -2912.8770 -74.2510 -239.4374 -114.3209 -67.4077 -124.6909 -108.2827 -2387.5977 -1785.2903 -1350.9891 -174.9757 -162.8088 -48.2447 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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) GINC-GARGANTILLA APULGAR 2024-10-08T00:00:00.000 0 Single Point Cyfluthrin_beta CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3189045 RMSD=3.847e-09 Dipole=-1.5741949,-0.1020837,-0.3893253 Quadrupole=16.4536587,-18.0682157,1.6145569,-6.4079022,-20.0998799,-11.2280414 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -1.6820246096 -0.6719964243 -2.7026411012 0 -4.323144116 0.3720040432 -3.4216584079 0 4.0236165899 -3.4067966465 -0.470552361 0 0.9403545666 1.8872191444 0.0137811318 0 0.7876840986 4.1355327632 0.0688901829 0 1.7937190548 -2.9213318651 0.955666365 0 2.8863471267 2.7774730347 2.6642441585 0 -1.995966494 2.0850730409 1.014856745 0 -1.8179496526 1.4529069242 -0.3450960072 0 -1.2128998921 2.8379607464 -0.0722217953 0 -1.2671029537 1.4562137655 2.1865525272 0 -3.3274121625 2.6967926279 1.4048588803 0 -2.9159026801 1.3337889828 -1.3168888084 0 0.2446527244 3.0477779628 0.0053395671 0 -2.9585889419 0.4648056137 -2.324735552 0 2.3667694997 1.9229685721 0.23511236 0 2.8608703526 0.5017473415 0.0571293438 0 2.6445472193 2.4172250479 1.5948352895 0 2.1225388884 -0.5293497371 0.638250679 0 4.0035963772 0.2245836219 -0.6871417068 0 2.4951319373 -1.8518320179 0.4466234427 0 4.4083436783 -1.1021239976 -0.850210602 0 3.6515826325 -2.1139103548 -0.2914626252 0 0.4563285339 -2.6856303788 1.3157242935 0 0.1065449362 -2.7756792975 2.6558762609 0 -0.4819180296 -2.3887535118 0.3315194399 0 -1.2246720639 -2.5609455858 3.0188286529 0 -1.8043451092 -2.1647145766 0.7065883855 0 -2.1779210612 -2.2511039426 2.049188697 0 -1.0887021922 0.6539984989 -0.3717287187 0 -1.7260198148 3.6966122776 -0.4865284313 0 -1.9091229014 0.7019189532 2.649345285 0 -0.3385337685 0.9710954937 1.8937320444 0 -1.037019285 2.2160630779 2.9394616468 0 -3.8136503907 3.2198251436 0.5803289103 0 -4.0042250078 1.9155461077 1.7645592526 0 -3.1788927217 3.4150087493 2.216144695 0 -3.7641211504 2.0012449383 -1.2175177772 0 2.8442352685 2.5993309156 -0.4765712988 0 1.2378567088 -0.3075055078 1.2163765124 0 4.5716791248 1.0255091289 -1.1439092474 0 5.2899990886 -1.3586316284 -1.4243904333 0 0.8663243074 -2.9991191353 3.3949296386 0 -0.168218391 -2.3172635557 -0.7024518569 0 -1.5099389767 -2.6252347497 4.0624934612 0 -2.540580422 -1.9191054908 -0.0497819318 0 -3.2069468951 -2.0716839073 2.3376803967