Gaussian 16 GINC-GARGANTILLA APULGAR Optimization Allethrin_RR CONF50 gas EM64L-G16RevC.01 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1281,.6798,-.252;1.072,.3778,-2.1141;-3.6044,-2.3065,-.9282;3.3167,1.7541,-.366;3.5351,.2811,-.4245;2.1722,.8113,-.0307;3.8691,2.5274,.8078;3.3085,2.5418,-1.6531;4.3741,-.4353,.5707;1.023,.6042,-.9333;4.105,-1.6359,1.086;-1.3328,.4446,-.9784;5.0273,-2.2844,2.0736;2.8851,-2.432,.7337;-1.5906,-1.0218,-1.291;-2.4772,.8615,-.0965;-3.4197,-.0961,.0151;-2.9836,-1.2902,-.7511;-2.468,2.2217,.5007;-4.6676,.0142,.7504;-5.596,-.9347,.898;-6.8539,-.737,1.6718;3.5644,-.1241,-1.4337;1.9243,.7537,1.023;4.9078,2.8122,.6285;3.2989,3.4445,.9645;3.8379,1.9552,1.735;2.9515,1.9613,-2.5002;2.6808,3.4307,-1.565;4.3215,2.8775,-1.8829;5.293,.0595,.8729;-1.325,1.0482,-1.8927;5.8823,-1.6532,2.3128;4.5056,-2.5123,3.0064;5.4076,-3.2344,1.6902;3.1645,-3.4325,.3957;2.2445,-2.5694,1.6088;2.2889,-1.9739,-.0522;-.8815,-1.67,-.7704;-1.5247,-1.2623,-2.3511;-3.4036,2.4734,.9939;-2.2763,2.9771,-.2647;-1.6657,2.3119,1.2354;-4.8502,.9734,1.2263;-5.4537,-1.9054,.4415;-7.73,-.8993,1.0402;-6.9266,-1.4564,2.4905;-6.9239,.2647,2.0956; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6710923/Gau-3386886.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6710923/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Allethrin_RR CONF50 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -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 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 21 21 22 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 22 45 46 47 48 1.3397 1.4264 1.2033 1.204 1.4903 1.5203 1.5102 1.5091 1.5146 1.4858 1.0878 1.4759 1.084 1.0919 1.0912 1.09 1.0872 1.0917 1.0916 1.3339 1.0865 1.4988 1.4987 1.5213 1.5037 1.0956 1.0893 1.0929 1.0928 1.0925 1.0932 1.0876 1.5178 1.0927 1.0891 1.3482 1.4856 1.4843 1.4526 1.0872 1.0923 1.0916 1.3358 1.0862 1.49 1.082 1.0921 1.0923 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 21 20 20 22 21 21 21 46 46 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 44 22 45 45 46 47 48 47 48 48 117.2149 118.8841 118.8959 114.9269 120.509 113.4326 122.207 114.1125 120.1809 113.3143 115.257 122.5742 114.8023 119.5096 116.1017 114.1362 110.7208 110.5392 112.4505 107.5435 107.6867 107.7073 112.8075 111.0532 109.5699 107.9928 107.7524 107.4692 125.3669 116.38 118.2292 123.0043 110.4896 126.498 121.32 123.4687 115.2113 113.9997 107.3596 109.1536 104.9957 111.1491 110.0097 112.1468 111.0269 111.049 107.9455 107.9181 106.5167 110.5513 110.8257 113.1 106.4058 107.5987 108.0743 104.6498 111.3398 113.7393 108.7362 111.2692 107.0666 112.5606 119.0049 128.4167 108.8606 126.051 125.0858 124.767 127.1162 108.1168 112.8901 110.645 110.5348 107.9863 107.9416 106.5922 126.8056 115.6779 117.5163 123.3621 119.947 116.6908 110.9262 110.9786 112.2122 106.3969 108.0531 108.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 18 18 17 17 44 44 20 20 20 45 45 45 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 21 44 22 45 22 45 46 47 48 46 47 48 1.5725 -177.4522 75.796 -168.3597 -49.1442 -5.2782 -151.8331 140.1324 -6.4224 142.3463 -3.7301 0.824 -145.2524 85.8687 -155.061 -34.6467 154.4171 -86.5125 33.9018 -61.3328 57.7375 178.1519 30.1903 151.5853 -89.8451 -40.5619 80.8332 -160.5973 177.3875 -61.2174 57.3522 -135.2232 7.9565 6.786 149.9657 141.0215 -40.7954 68.5426 -113.2743 -72.7734 105.4097 -132.7164 48.3011 157.4243 -21.5581 13.5632 -165.4193 179.1486 -0.772 0.9961 -178.9245 1.5443 122.3976 -119.2894 -178.5289 -57.6756 60.6374 126.045 -116.2238 5.3176 -53.8801 63.8512 -174.6074 126.0633 8.7683 -112.2979 8.8452 -108.4497 130.484 -110.0658 132.6392 11.5729 -128.6874 52.7178 -7.0257 174.3794 112.6479 -65.9469 171.9612 -8.1035 -68.9713 110.9641 48.7125 -131.3522 1.9141 -177.5249 -179.6544 0.9065 171.3617 50.2128 -67.6262 -6.982 -128.1309 114.03 -175.9948 4.0718 3.451 -176.4825 -178.2386 1.6162 2.4102 -177.7351 -179.9654 -0.076 0.1822 -179.9284 121.0823 -120.8641 0.1168 -58.8105 59.2432 -179.776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 640 A 1000 662 1782.4421996849 48 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= 640 RedAO= T EigKep= 1.13D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.58D-07 NBFU= 638 Berny optimization. local minimum Step number 17 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00104 0.00265 0.00626 0.00656 0.00781 0.00785 0.00896 0.00947 0.01042 0.01180 0.01287 0.01336 0.01389 0.01733 0.01766 0.01777 0.02051 0.02146 0.02183 0.02393 0.02497 0.02870 0.02891 0.02941 0.02975 0.04166 0.04498 0.04729 0.04874 0.05187 0.05578 0.05602 0.05655 0.05826 0.05916 0.06119 0.06972 0.07079 0.07107 0.07130 0.07328 0.07388 0.07403 0.07558 0.07566 0.08361 0.09808 0.09882 0.10427 0.12403 0.14020 0.15014 0.15928 0.15969 0.15989 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16009 0.16010 0.16020 0.16036 0.16048 0.16120 0.16548 0.18316 0.18697 0.21683 0.21909 0.22103 0.22549 0.23705 0.24657 0.24787 0.24961 0.24997 0.25078 0.25148 0.25950 0.26635 0.27640 0.29247 0.29780 0.30668 0.31335 0.31373 0.31593 0.32417 0.32517 0.32777 0.33600 0.33901 0.34094 0.34209 0.34452 0.34480 0.34489 0.34502 0.34535 0.34541 0.34559 0.34580 0.34594 0.34605 0.34625 0.34656 0.34754 0.34825 0.34854 0.34881 0.34947 0.35003 0.35062 0.35145 0.35195 0.35215 0.35261 0.35542 0.35599 0.36411 0.37923 0.39741 0.43581 0.54789 0.56351 0.58936 0.59734 1.01276 1.03080 -1.86016385e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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Displacement|RMS Displacement| 0.000011 0.000002 0.001729 0.000387 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.300833e-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 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 21 21 22 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 22 45 46 47 48 1.3598 1.4527 1.2117 1.2128 1.4991 1.5376 1.5184 1.5171 1.5343 1.4909 1.0876 1.4764 1.0826 1.0951 1.094 1.0918 1.0893 1.0949 1.0947 1.3391 1.0875 1.5065 1.5067 1.5268 1.509 1.0939 1.092 1.0964 1.0963 1.0961 1.0964 1.0898 1.5261 1.0927 1.0903 1.3572 1.491 1.4938 1.4571 1.0893 1.0965 1.0942 1.3416 1.0881 1.4971 1.0845 1.0961 1.0961 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 21 20 20 22 21 21 21 46 46 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 44 22 45 45 46 47 48 47 48 48 116.2925 119.0719 118.7981 115.0618 119.9249 113.5256 123.2892 113.7284 120.49 111.4892 115.5535 122.2525 115.5255 118.4824 116.7719 114.2536 110.2707 110.276 112.3478 107.7744 107.9369 108.0859 112.089 110.6665 109.4609 108.2586 108.4849 107.7579 125.0096 116.5386 118.4322 122.8139 110.6778 126.5021 121.6498 123.2084 115.1418 113.2394 107.61 107.5572 105.3995 111.9015 111.0863 112.0691 110.7487 110.7669 108.2862 108.2046 106.5603 110.4243 110.4076 112.9285 106.5046 108.0923 108.2399 104.6397 110.7739 113.9318 108.9629 110.8314 107.6328 112.4204 118.7151 128.8493 108.8584 126.3468 124.792 124.5342 127.2966 108.1687 113.003 110.1461 109.7108 108.4072 108.7515 106.6067 126.1586 115.8354 118.006 123.9358 119.0269 117.0371 110.7384 110.7679 112.1669 106.3883 108.2802 108.2822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 18 18 17 17 44 44 20 20 20 45 45 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 21 44 22 45 22 45 46 47 48 46 47 0.9369 -178.206 79.3217 -164.6059 -44.8483 -5.1205 -153.5831 140.6474 -7.8152 143.451 -3.645 2.4101 -144.6858 86.062 -155.0326 -34.3887 155.0523 -86.0424 34.6016 -61.4134 57.492 178.136 32.9106 153.872 -87.5075 -37.9217 83.0397 -158.3397 -179.5177 -58.5563 60.0642 -134.0637 8.7985 6.2705 149.1327 149.5859 -32.0582 76.3564 -105.2877 -62.4706 115.8853 -135.5665 45.3296 155.6664 -23.4376 11.9085 -167.1954 178.4424 -1.6221 0.115 -179.9495 0.5855 121.6261 -120.3636 -179.3549 -58.3142 59.696 121.7949 -120.6893 0.6419 -58.2658 59.25 -179.4188 124.4372 7.1595 -114.361 7.0638 -110.214 128.2656 -113.7956 128.9266 7.4062 -127.052 54.2407 -5.9331 175.3597 115.458 -63.2493 173.5863 -6.1609 -67.8997 112.3531 50.358 -129.3892 2.0356 -177.381 -179.4202 1.1632 -179.8866 58.7041 -58.3484 1.6479 -119.7614 123.186 -176.9963 2.7419 2.4315 -177.8303 -179.2108 0.8352 1.4615 -178.4925 -179.9266 -0.0881 0.0265 179.8649 121.0659 -121.1432 -0.027 -58.7755 59.0153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0478776153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1281,.6798,-.2519;1.072,.3778,-2.1141;-3.6044,-2.3065,-.9282;3.3167,1.7541,-.366;3.5352,.2811,-.4245;2.1722,.8113,-.0307;3.8691,2.5274,.8078;3.3085,2.5418,-1.6532;4.3741,-.4353,.5707;1.0229,.6042,-.9333;4.105,-1.6359,1.086;-1.3328,.4446,-.9784;5.0273,-2.2844,2.0736;2.8851,-2.432,.7337;-1.5906,-1.0218,-1.291;-2.4772,.8614,-.0965;-3.4197,-.0961,.0151;-2.9836,-1.2902,-.7511;-2.468,2.2217,.5007;-4.6676,.0142,.7504;-5.596,-.9348,.898;-6.8539,-.7371,1.6718;3.5644,-.1241,-1.4337;1.9243,.7537,1.023;4.9078,2.8122,.6285;3.2989,3.4445,.9645;3.8379,1.9552,1.735;2.9515,1.9613,-2.5002;2.6808,3.4307,-1.5649;4.3215,2.8775,-1.8829;5.293,.0595,.8729;-1.3249,1.0482,-1.8927;5.8823,-1.6532,2.3128;4.5056,-2.5123,3.0064;5.4076,-3.2344,1.6902;3.1645,-3.4325,.3957;2.2445,-2.5694,1.6088;2.2889,-1.9739,-.0523;-.8815,-1.67,-.7704;-1.5247,-1.2623,-2.3511;-3.4036,2.4734,.9939;-2.2764,2.9771,-.2647;-1.6657,2.3119,1.2355;-4.8502,.9734,1.2263;-5.4537,-1.9054,.4415;-7.73,-.8993,1.0402;-6.9266,-1.4564,2.4905;-6.9239,.2647,2.0956; 0.000000 2.235845 0.000000 4.632543 5.520922 0.000000 3.610231 3.160595 8.044078 0.000000 3.688892 2.988549 7.610700 1.490306 0.000000 2.314611 2.395641 6.625371 1.520282 1.514562 0.000000 4.529189 4.580647 9.068242 1.510234 2.583831 2.554878 0.000000 4.152138 3.146037 8.474675 1.509113 2.583021 2.630241 2.524064 0.000000 4.710559 4.332837 8.330942 2.605522 1.485751 2.600752 3.014730 3.865789 0.000000 1.339700 1.203324 5.466680 2.627877 2.583492 1.475930 3.851060 3.081616 3.817404 0.000000 5.007108 4.847167 7.996353 3.771145 2.506210 3.312305 4.179198 5.058725 1.333927 4.312117 0.000000 1.426364 2.660321 3.568079 4.869120 4.902108 3.649349 5.881168 5.137636 5.978504 2.361595 6.177357 0.000000 6.385345 6.345782 9.138827 5.018664 3.879255 4.707774 5.108523 6.335249 2.470730 5.781017 1.498848 7.563951 0.000000 4.442245 4.392282 6.700073 4.349578 3.020695 3.407533 5.056572 5.533080 2.496094 3.932484 1.498706 5.384821 2.531077 0.000000 2.472690 3.118621 2.416091 5.713455 5.359268 4.371200 6.841770 6.068921 6.275946 3.098782 6.202181 1.521342 7.530707 5.110727 0.000000 2.361245 4.111101 3.463834 5.868468 6.049173 4.650106 6.623273 6.222591 7.004719 3.607949 7.138590 1.503690 8.421578 6.347376 2.399874 0.000000 3.392356 4.993298 2.410291 6.996271 6.978897 5.665197 7.786955 7.416866 7.820860 4.596383 7.754844 2.373691 8.965334 6.761788 2.430665 1.348229 0.000000 3.504898 4.592110 1.203971 7.007885 6.713381 5.614048 7.997701 7.422151 7.524175 4.435561 7.330904 2.405473 8.552302 6.160282 1.517830 2.305377 1.484317 0.000000 2.901575 4.771649 4.882395 5.867943 6.376501 4.878819 6.351826 6.173252 7.340162 4.106024 7.643760 2.575761 8.885859 7.096893 3.807930 1.485623 2.552250 3.763884 0.000000 4.696258 6.424940 3.055034 8.247590 8.290729 6.930213 8.899063 8.705357 9.054572 5.963626 8.932669 3.780808 10.051126 7.938884 3.835104 2.496572 1.452601 2.606133 3.126295 0.000000 5.816159 7.433549 3.030331 9.394932 9.306201 8.016001 10.078786 9.893682 9.987937 7.037940 9.728093 4.857813 10.773052 8.613767 4.565349 3.733967 2.493843 3.109807 4.461583 1.335770 0.000000 7.137627 8.854151 4.447706 10.667759 10.647266 9.314883 11.242132 11.183962 11.285892 8.404209 11.011291 6.237194 11.988332 9.929785 6.046618 4.983783 3.866467 4.599600 5.418707 2.488688 1.490032 0.000000 3.959395 2.631922 7.510662 2.174634 1.087839 2.186653 3.485343 2.687174 2.184056 2.690645 2.987740 4.951073 4.371246 3.238075 5.234513 6.265747 7.132773 6.685901 6.755289 8.517860 9.487169 10.888557 0.000000 2.417230 3.272495 6.613506 2.206561 2.216662 1.083993 2.640898 3.503575 2.760373 2.159127 3.235655 3.835333 4.467976 3.339960 4.567430 4.542862 5.504156 5.604670 4.660437 6.638795 7.708518 8.927510 3.081495 0.000000 5.539178 5.306817 10.053994 2.154089 3.065892 3.452795 1.091946 2.799482 3.291522 4.733604 4.543004 6.865385 5.298815 5.621713 7.785493 7.672645 8.842055 9.000432 7.400523 9.976576 11.155402 12.329841 3.831356 3.646161 0.000000 4.568091 4.882828 9.182180 2.151255 3.463037 3.032113 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0.4714050 0.1186878 0.1068128 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= 653 653 653 653 653 MxSgAt= 48 MxSgA2= 48. 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= 640 RedAO= T EigKep= 1.15D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 7.15D-07 NBFU= 638 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= 654 652 653 653 654 MxSgAt= 48 MxSgA2= 48. 1 5.73248307e-01 -6.44364831e-01 -1.37210680e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002341599 0.002960680 0.012707979 0.001280458 -0.002036991 -0.014504509 -0.007762706 -0.013140639 -0.002531251 0.003157352 0.005691475 -0.001297977 0.006433160 -0.005223621 -0.002855605 -0.008113279 -0.001763322 0.004316799 0.001191668 0.002087347 0.003556473 -0.000210715 0.001604267 -0.003658791 0.002320093 0.001458932 -0.000602420 0.010527923 0.001102906 0.005050991 0.000583613 -0.001144093 0.000753677 -0.008918844 -0.000158138 -0.005512412 0.002373555 -0.000885971 0.002085577 -0.003049808 -0.001131188 -0.001822423 0.003511569 -0.002985454 -0.003678220 0.002117603 0.005547014 0.000301859 -0.004864491 -0.001643218 0.002085339 0.004211242 0.006322020 0.001739955 -0.001168095 0.002761825 0.001519817 0.001924344 0.002901673 -0.000152730 -0.002031148 -0.003193664 -0.000054346 -0.002100182 0.000456659 0.001418192 -0.001633159 0.000108187 -0.000284930 -0.000917321 -0.000221003 -0.000971868 0.002030399 0.000391870 -0.000746315 -0.001286235 0.001819199 -0.000148580 0.000126361 -0.001059932 0.000917526 -0.001645525 -0.001868283 -0.000485136 -0.001334527 0.001781500 0.000526883 0.002212874 0.000660261 -0.000013441 0.000597715 0.000858079 0.000298107 0.002464349 0.000385349 0.000340048 0.001431639 0.001299989 0.000260624 -0.001523475 -0.000635730 0.001877212 0.000435441 -0.002198998 -0.000967419 0.000977942 -0.002074881 -0.000388099 -0.001082363 -0.000273239 0.002111914 -0.000702133 0.001084585 -0.000901484 0.000511909 0.000590560 0.000776624 -0.000456998 -0.000471024 -0.000743501 -0.001595477 0.000086413 0.000721999 0.000949629 0.001126291 -0.001858634 0.002286126 -0.000527996 0.000638829 -0.000067415 0.001132311 0.000503729 0.001430931 -0.001135255 -0.001357924 -0.002062500 -0.000655714 -0.001563289 -0.000193599 -0.001950907 0.001757311 -0.000026303 0.002159873 0.000833841 0.014504509 0.003201413 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.634267702546 -965.634270975926 -0.000003273379 -965.634270977480 -0.000000001554 -965.634271026134 -0.000000048654 -965.634271028823 -0.000000002688 -965.634271029654 -0.000000000832 -965.634271029730 -0.000000000075 -965.634271029748 -0.000000000018 -965.634271029756 -0.000000000009 -965.634271030 9 9.613748782524e+02 -5.786738455125e+03 2.090117833353e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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) PT55343.100S 2025-01-27T13:16:18.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.193550 -0.181694 -0.268793 0.421755 -0.233144 0.408906 -0.478252 -0.516363 -0.281390 -0.942517 0.491344 -0.452797 -0.515225 -0.766202 -0.274985 0.311363 0.890770 -0.392205 -0.468049 -0.198156 -0.134441 -0.640059 0.182306 0.160140 0.145126 0.147949 0.145782 0.162341 0.139882 0.141123 0.113976 0.196990 0.135289 0.141971 0.148341 0.150461 0.156474 0.156168 0.207484 0.206922 0.144877 0.156759 0.178613 0.105247 0.170499 0.152026 0.150677 0.129165 -0.00000 -19.17354 -19.11506 -19.11214 -10.30698 -10.26177 -10.24807 -10.20927 -10.20589 -10.19373 -10.19339 -10.19051 -10.18516 -10.18436 -10.18161 -10.17829 -10.17685 -10.17195 -10.16998 -10.16914 -10.16866 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0.66086 0.66405 0.66981 0.67250 0.67346 0.67994 0.68381 0.69286 0.69649 0.69774 0.70319 0.70503 0.70688 0.71080 0.71443 0.71803 0.72640 0.72997 0.73595 0.73837 0.74100 0.74771 0.75018 0.75501 0.76190 0.76464 0.77246 0.77830 0.78480 0.79403 0.80172 0.80842 0.80988 0.81847 0.82883 0.85219 0.85601 0.86608 0.87678 0.87958 0.90044 0.90456 0.91136 0.91380 0.92747 0.93430 0.93644 0.95084 0.95588 0.96687 0.97671 0.98247 0.98863 0.99728 1.00701 1.02178 1.03173 1.03828 1.05318 1.07362 1.08024 1.08726 1.09322 1.10680 1.11068 1.12174 1.12587 1.12949 1.14209 1.16270 1.17950 1.19637 1.21038 1.22050 1.23076 1.23633 1.25852 1.26614 1.27290 1.28427 1.30696 1.31897 1.32805 1.33537 1.34285 1.34870 1.35378 1.37624 1.38042 1.38961 1.39613 1.40579 1.41247 1.42244 1.43553 1.44048 1.44265 1.44530 1.45381 1.46091 1.46150 1.46492 1.47542 1.47976 1.48189 1.48725 1.49680 1.50144 1.50660 1.51530 1.52345 1.52640 1.54101 1.54876 1.55847 1.56266 1.56556 1.56673 1.57109 1.57348 1.57526 1.58896 1.59133 1.60566 1.61643 1.62123 1.63094 1.63279 1.64120 1.64616 1.65374 1.66439 1.67230 1.68283 1.68345 1.68652 1.69606 1.70090 1.70628 1.71390 1.71877 1.72059 1.73107 1.73503 1.74279 1.74920 1.75911 1.76694 1.77295 1.77928 1.78251 1.78754 1.79696 1.80089 1.80580 1.81350 1.82595 1.83344 1.84545 1.85336 1.86587 1.87102 1.88370 1.88754 1.90050 1.91616 1.92792 1.94261 1.94839 1.95540 1.96476 1.96752 1.97830 2.00417 2.01263 2.02147 2.02937 2.04305 2.05216 2.05625 2.06061 2.06516 2.07898 2.09073 2.09395 2.10463 2.10736 2.12123 2.13255 2.15186 2.15954 2.16075 2.16862 2.17594 2.17871 2.18481 2.19636 2.21406 2.23598 2.24569 2.26516 2.26834 2.29427 2.29670 2.31282 2.32711 2.34844 2.35674 2.36413 2.37198 2.39543 2.40123 2.40735 2.41769 2.42888 2.43461 2.44697 2.45319 2.45682 2.47140 2.47916 2.49211 2.49784 2.50788 2.51268 2.51323 2.51508 2.51771 2.52210 2.52869 2.54182 2.54204 2.55289 2.56013 2.56543 2.57169 2.57504 2.57911 2.59009 2.59699 2.60226 2.60642 2.62414 2.63319 2.63564 2.64751 2.65419 2.65837 2.67838 2.69338 2.69641 2.71043 2.71553 2.72898 2.74145 2.75328 2.75515 2.75912 2.78153 2.78649 2.79681 2.80463 2.81442 2.82980 2.84811 2.86290 2.86921 2.88267 2.88979 2.89669 2.90398 2.91129 2.91584 2.92777 2.93879 2.95532 2.96389 2.97597 2.98094 2.98787 2.99168 2.99818 3.00763 3.04322 3.05981 3.06746 3.08315 3.09609 3.11363 3.11821 3.12746 3.14323 3.15295 3.17462 3.19036 3.21811 3.22764 3.24760 3.25000 3.26651 3.28776 3.29609 3.32707 3.36253 3.37113 3.38672 3.45539 3.47204 3.57124 3.57776 3.58809 3.63041 3.65632 3.67836 3.69142 3.70018 3.75575 3.75700 3.78358 3.78480 3.79528 3.81273 3.81796 3.82659 3.83354 3.83447 3.83524 3.83887 3.84310 3.85686 3.88992 3.95966 4.04277 4.08287 4.14776 4.18635 4.22902 4.26622 4.27272 4.30548 4.31422 4.34963 4.50622 4.55214 4.56743 4.59521 5.07756 5.09970 5.13906 5.24590 5.30929 5.41155 5.66805 5.75232 5.90114 23.62521 23.69363 23.80571 23.80941 23.83297 23.86910 23.87598 23.88817 23.92719 23.93848 23.95734 23.96312 23.97109 23.98381 23.98829 23.99967 24.15807 24.23971 24.26361 49.93606 50.03211 50.03755 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 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.174799 -0.178914 -0.267853 0.492286 -0.265868 0.467208 -0.455964 -0.504991 -0.334615 -1.013271 0.510706 -0.480359 -0.525811 -0.756488 -0.201426 0.330512 0.926406 -0.477284 -0.455503 -0.259975 -0.118291 -0.646211 0.184337 0.160488 0.147419 0.148411 0.143511 0.162566 0.138123 0.142649 0.115477 0.197279 0.136058 0.142582 0.146998 0.151872 0.153694 0.157939 0.207979 0.205475 0.144400 0.161952 0.175848 0.107164 0.174020 0.152543 0.151614 0.130507 -0.00000 5.79175923e-01 -7.72676519e-01 -1.23018129e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4721 -1.9639 -3.1268 3.9751 -128.7480 -131.9927 -139.9664 9.8634 4.2221 -0.7093 4.8210 1.5763 -6.3974 9.8634 4.2221 -0.7093 -16.0519 -8.1887 -0.4628 22.7266 -22.3890 -51.2703 -1.6088 -3.8931 -9.8607 14.1723 -10731.7588 -2357.0159 -1012.3858 -38.7899 161.2673 60.9685 -12.3797 -7.7428 7.5571 -2251.9401 -2063.7148 -575.4850 -51.1873 42.3389 36.0605 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -965.634271 6.01E-9 3.283E-6 4.5547717,-0.6823096,-3.8724621,-7.6975005,-0.6820253,-2.1233192 C01 [X(C19H26O3)] 0.5178704 1.1479809 0.9272378 -0.000012390 0.000004198 0.000007364 0.000003491 0.000001613 -0.000001454 -0.000000957 -0.000004960 -0.000001464 0.000007438 -0.000002643 0.000008657 0.000010773 -0.000005978 -0.000003515 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Gaussian 16 GINC-GARGANTILLA APULGAR Optimization Allethrin_RR CONF50 gas EM64L-G16RevC.01 138 C1[X(C19H26O3)] 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 0 276.20149999999984 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Optimization Allethrin_RR CONF50 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 21 21 22 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 22 45 46 47 48 1.3598 1.4527 1.2117 1.2128 1.4991 1.5376 1.5184 1.5171 1.5343 1.4909 1.0876 1.4764 1.0826 1.0951 1.094 1.0918 1.0893 1.0949 1.0947 1.3391 1.0875 1.5065 1.5067 1.5268 1.509 1.0939 1.092 1.0964 1.0963 1.0961 1.0964 1.0898 1.5261 1.0927 1.0903 1.3572 1.491 1.4938 1.4571 1.0893 1.0965 1.0942 1.3416 1.0881 1.4971 1.0845 1.0961 1.0961 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 21 20 20 22 21 21 21 46 46 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 44 22 45 45 46 47 48 47 48 48 116.2925 119.0719 118.7981 115.0618 119.9249 113.5256 123.2892 113.7284 120.49 111.4892 115.5535 122.2525 115.5255 118.4824 116.7719 114.2536 110.2707 110.276 112.3478 107.7744 107.9369 108.0859 112.089 110.6665 109.4609 108.2586 108.4849 107.7579 125.0096 116.5386 118.4322 122.8139 110.6778 126.5021 121.6498 123.2084 115.1418 113.2394 107.61 107.5572 105.3995 111.9015 111.0863 112.0691 110.7487 110.7669 108.2862 108.2046 106.5603 110.4243 110.4076 112.9285 106.5046 108.0923 108.2399 104.6397 110.7739 113.9318 108.9629 110.8314 107.6328 112.4204 118.7151 128.8493 108.8584 126.3468 124.792 124.5342 127.2966 108.1687 113.003 110.1461 109.7108 108.4072 108.7515 106.6067 126.1586 115.8354 118.006 123.9358 119.0269 117.0371 110.7384 110.7679 112.1669 106.3883 108.2802 108.2822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 18 18 17 17 44 44 20 20 20 45 45 45 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 21 44 22 45 22 45 46 47 48 46 47 48 0.9369 -178.206 79.3217 -164.6059 -44.8483 -5.1205 -153.5831 140.6474 -7.8152 143.451 -3.645 2.4101 -144.6858 86.062 -155.0326 -34.3887 155.0523 -86.0424 34.6016 -61.4134 57.492 178.136 32.9106 153.872 -87.5075 -37.9217 83.0397 -158.3397 -179.5177 -58.5563 60.0642 -134.0637 8.7985 6.2705 149.1327 149.5859 -32.0582 76.3564 -105.2877 -62.4706 115.8853 -135.5665 45.3296 155.6664 -23.4376 11.9085 -167.1954 178.4424 -1.6221 0.115 -179.9495 0.5855 121.6261 -120.3636 -179.3549 -58.3142 59.696 121.7949 -120.6893 0.6419 -58.2658 59.25 -179.4188 124.4372 7.1595 -114.361 7.0638 -110.214 128.2656 -113.7956 128.9266 7.4062 -127.052 54.2407 -5.9331 175.3597 115.458 -63.2493 173.5863 -6.1609 -67.8997 112.3531 50.358 -129.3892 2.0356 -177.381 -179.4202 1.1632 -179.8866 58.7041 -58.3484 1.6479 -119.7614 123.186 -176.9963 2.7419 2.4315 -177.8303 -179.2108 0.8352 1.4615 -178.4925 -179.9266 -0.0881 0.0265 179.8649 121.0659 -121.1432 -0.027 -58.7755 59.0153 -179.8684 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00078 0.00091 0.00102 0.00211 0.00219 0.00250 0.00256 0.00268 0.00292 0.00473 0.00727 0.01302 0.01492 0.01542 0.01740 0.01899 0.01900 0.01948 0.02018 0.02233 0.02290 0.02464 0.02635 0.02878 0.03090 0.03172 0.03537 0.03691 0.04062 0.04503 0.04536 0.04556 0.04601 0.04726 0.05139 0.05399 0.05574 0.05577 0.05618 0.05757 0.05781 0.05798 0.05853 0.05970 0.06100 0.06514 0.06662 0.06901 0.08890 0.09280 0.11379 0.11965 0.11986 0.12074 0.12114 0.12147 0.12244 0.12495 0.12621 0.12951 0.13660 0.13706 0.13952 0.14071 0.14161 0.14198 0.14493 0.14527 0.14587 0.14840 0.14850 0.15046 0.15522 0.16080 0.16659 0.17434 0.17514 0.18319 0.18560 0.18654 0.19567 0.20543 0.20794 0.21267 0.21426 0.22681 0.23172 0.23684 0.24211 0.25738 0.26476 0.27301 0.28154 0.29231 0.29953 0.31576 0.31620 0.31683 0.31804 0.32010 0.32053 0.32330 0.32435 0.32453 0.32572 0.32666 0.32796 0.32920 0.32988 0.33229 0.33320 0.33335 0.33486 0.33579 0.33821 0.33984 0.34081 0.34103 0.34156 0.34179 0.34379 0.34534 0.34578 0.34773 0.34819 0.34989 0.35259 0.35443 0.35642 0.38493 0.43985 0.44730 0.53244 0.60049 0.61339 0.82010 0.83347 Angle between quadratic step and forces= 70.63 degrees. 1 2 3 0.00188080 0.00000274 0.00000000 0.00000158 0.00000001 0.00000001 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 A83 A84 A85 A86 A87 A88 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 D110 D111 D112 2.56963 2.74523 2.28971 2.29191 2.83284 2.90558 2.86933 2.86698 2.89934 2.81736 2.05522 2.79003 2.04582 2.06941 2.06743 2.06324 2.05839 2.06913 2.06874 2.53060 2.05514 2.84685 2.84717 2.88528 2.85154 2.06724 2.06362 2.07192 2.07175 2.07133 2.07191 2.05949 2.88389 2.06495 2.06029 2.56481 2.81765 2.82283 2.75344 2.05855 2.07201 2.06773 2.53534 2.05628 2.82903 2.04935 2.07129 2.07132 2.06600 2.02969 2.07820 2.07342 2.00821 2.09308 1.98140 2.15180 1.98494 2.10295 1.94585 2.01679 2.13371 2.01630 2.06791 2.03805 1.99410 1.92459 1.92468 1.96084 1.88102 1.88385 1.88645 1.95632 1.93149 1.91045 1.88947 1.89342 1.88073 2.18183 2.03398 2.06703 2.14351 1.93169 2.20788 2.12319 2.15039 2.00960 1.97640 1.87815 1.87723 1.83957 1.95305 1.93882 1.95598 1.93293 1.93325 1.88995 1.88853 1.85983 1.92727 1.92698 1.97097 1.85886 1.88657 1.88914 1.82631 1.93337 1.98848 1.90176 1.93437 1.87855 1.96211 2.07197 2.24884 1.89994 2.20517 2.17803 2.17353 2.22174 1.88790 1.97227 1.92241 1.91481 1.89206 1.89807 1.86064 2.20188 2.02171 2.05959 2.16309 2.07741 2.04268 1.93275 1.93327 1.95768 1.85683 1.88985 1.88988 0.01635 -3.11028 1.38443 -2.87292 -0.78275 -0.08937 -2.68053 2.45476 -0.13640 2.50369 -0.06362 0.04206 -2.52524 1.50206 -2.70583 -0.60020 2.70617 -1.50172 0.60391 -1.07187 1.00343 3.10906 0.57440 2.68557 -1.52729 -0.66186 1.44932 -2.76355 -3.13318 -1.02200 1.04832 -2.33985 0.15356 0.10944 2.60286 2.61077 -0.55952 1.33267 -1.83762 -1.09032 2.02258 -2.36608 0.79115 2.71689 -0.40906 0.20784 -2.91811 3.11441 -0.02831 0.00201 -3.14071 0.01022 2.12278 -2.10074 -3.13033 -1.01777 1.04189 2.12572 -2.10643 0.01120 -1.01693 1.03411 -3.13145 2.17184 0.12496 -1.99598 0.12329 -1.92360 2.23866 -1.98611 2.25019 0.12926 -2.21748 0.94668 -0.10355 3.06060 2.01512 -1.10391 3.02965 -0.10753 -1.18507 1.96093 0.87891 -2.25827 0.03553 -3.09588 -3.13147 0.02030 -3.13961 1.02458 -1.01837 0.02876 -2.09023 2.15000 -3.08917 0.04786 0.04244 -3.10372 -3.12782 0.01458 0.02551 -3.11528 -3.14031 -0.00154 0.00046 3.13924 2.11300 -2.11435 -0.00047 -1.02583 1.03001 -3.13930 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1323,-.692,-.0245;1.0928,-.9248,1.8591;-3.7728,1.8023,1.4245;3.4119,-1.5861,-.1779;3.53,-.1706,.3014;2.1891,-.6579,-.263;4.0251,-1.9661,-1.514;3.4409,-2.7082,.8427;4.3178,.8729,-.4149;1.041,-.781,.6571;4.0347,2.1818,-.4186;-1.3456,-.7577,.7716;4.9044,3.1766,-1.142;2.8403,2.7696,.2869;-1.6856,.5612,1.4616;-2.4948,-1.0258,-.1689;-3.5006,-.1257,-.027;-3.1051,.882,1.0023;-2.4156,-2.2042,-1.079;-4.7709,-.1305,-.7408;-5.7567,.7698,-.6083;-7.0456,.7156,-1.3678;3.494,-.0707,1.3838;1.9275,-.3209,-1.2579;5.0809,-2.2273,-1.3864;3.5134,-2.8383,-1.9316;3.9649,-1.1562,-2.2438;2.9882,-2.4133,1.7886;2.9072,-3.5869,.4662;4.4782,-3.003,1.0313;5.2016,.5328,-.9497;-1.2256,-1.5746,1.4893;5.7471,2.6964,-1.6438;4.3243,3.7258,-1.893;5.3015,3.9245,-.4456;3.1598,3.5185,1.0208;2.1923,3.2907,-.4278;2.2426,2.0206,.806;-1.0158,1.3573,1.1274;-1.6305,.5182,2.5496;-3.292,-2.3085,-1.7175;-2.3009,-3.1252,-.4953;-1.5269,-2.1225,-1.7121;-4.9172,-.9488,-1.4429;-5.6293,1.591,.0885;-7.8984,.6577,-.6816;-7.1865,1.6272,-1.96;-7.0904,-.1427,-2.0436; 0.4714050 0.1186878 0.1068128 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= 640 RedAO= T EigKep= 1.15D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 7.15D-07 NBFU= 638 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= 654 652 653 653 654 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.634271029806 -965.634271030 1 9.613748757188e+02 -5.786738452428e+03 2.090117833189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14928 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= 730000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.92% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 2.71D+02 8.92D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 4.84D+01 1.71D+00. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.46D-01 8.70D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.71D-03 4.50D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 4.31D-06 1.77D-04. 116 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 5.57D-09 5.56D-06. 30 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 6.39D-12 1.58D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 7.60D-15 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 869 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.261 -30.700 246.492 3.345 8.479 187.162 386.523 -66.949 370.652 0.040 17.731 293.017 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43246.800S 2025-01-27T14:48:29.000 -19.17354 -19.11506 -19.11214 -10.30698 -10.26177 -10.24807 -10.20927 -10.20589 -10.19373 -10.19339 -10.19051 -10.18516 -10.18436 -10.18161 -10.17829 -10.17685 -10.17195 -10.16998 -10.16914 -10.16866 -10.16799 -10.16328 -1.11325 -1.04647 -1.02751 -0.89218 -0.87359 -0.81615 -0.80558 -0.76894 -0.75256 -0.74018 -0.71513 -0.70047 -0.69905 -0.68620 -0.67817 -0.63591 -0.58658 -0.57982 -0.55975 -0.55742 -0.53297 -0.52679 -0.50894 -0.49730 -0.48334 -0.47640 -0.46963 -0.46099 -0.45736 -0.44645 -0.44048 -0.43814 -0.43578 -0.43241 -0.42692 -0.41815 -0.41533 -0.41041 -0.40521 -0.40244 -0.40074 -0.39312 -0.39232 -0.38453 -0.38204 -0.37646 -0.37382 -0.37064 -0.36266 -0.36038 -0.35196 -0.34288 -0.31870 -0.31583 -0.30716 -0.29374 -0.28515 -0.25181 -0.24182 -0.23637 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1.17950 1.19637 1.21038 1.22050 1.23076 1.23633 1.25852 1.26614 1.27290 1.28427 1.30696 1.31897 1.32805 1.33537 1.34285 1.34870 1.35378 1.37624 1.38042 1.38961 1.39613 1.40579 1.41247 1.42244 1.43553 1.44048 1.44265 1.44530 1.45381 1.46091 1.46150 1.46492 1.47542 1.47976 1.48189 1.48725 1.49680 1.50144 1.50660 1.51530 1.52345 1.52640 1.54101 1.54876 1.55847 1.56266 1.56556 1.56673 1.57109 1.57348 1.57526 1.58896 1.59133 1.60566 1.61643 1.62123 1.63094 1.63279 1.64120 1.64616 1.65374 1.66439 1.67230 1.68283 1.68345 1.68652 1.69606 1.70090 1.70628 1.71390 1.71877 1.72059 1.73107 1.73503 1.74279 1.74920 1.75911 1.76694 1.77295 1.77928 1.78251 1.78754 1.79696 1.80089 1.80580 1.81350 1.82595 1.83344 1.84545 1.85336 1.86587 1.87102 1.88370 1.88754 1.90050 1.91616 1.92792 1.94261 1.94839 1.95540 1.96476 1.96752 1.97830 2.00417 2.01263 2.02147 2.02937 2.04305 2.05216 2.05625 2.06061 2.06516 2.07898 2.09073 2.09395 2.10463 2.10736 2.12123 2.13255 2.15186 2.15954 2.16075 2.16862 2.17594 2.17871 2.18481 2.19636 2.21406 2.23598 2.24569 2.26516 2.26834 2.29427 2.29670 2.31282 2.32711 2.34844 2.35674 2.36413 2.37198 2.39543 2.40123 2.40735 2.41769 2.42888 2.43461 2.44697 2.45319 2.45682 2.47140 2.47916 2.49211 2.49784 2.50788 2.51268 2.51323 2.51508 2.51771 2.52210 2.52869 2.54182 2.54204 2.55289 2.56013 2.56543 2.57169 2.57504 2.57911 2.59009 2.59699 2.60226 2.60642 2.62414 2.63319 2.63564 2.64751 2.65419 2.65837 2.67838 2.69338 2.69641 2.71043 2.71553 2.72898 2.74145 2.75328 2.75515 2.75912 2.78153 2.78649 2.79681 2.80463 2.81442 2.82980 2.84811 2.86290 2.86921 2.88267 2.88979 2.89669 2.90398 2.91129 2.91584 2.92777 2.93879 2.95532 2.96389 2.97597 2.98094 2.98787 2.99168 2.99818 3.00763 3.04322 3.05981 3.06746 3.08315 3.09609 3.11363 3.11821 3.12746 3.14323 3.15295 3.17462 3.19036 3.21811 3.22764 3.24760 3.25000 3.26651 3.28776 3.29609 3.32707 3.36253 3.37113 3.38672 3.45539 3.47204 3.57124 3.57776 3.58809 3.63041 3.65632 3.67836 3.69142 3.70018 3.75575 3.75700 3.78358 3.78480 3.79528 3.81273 3.81796 3.82659 3.83354 3.83447 3.83524 3.83887 3.84310 3.85686 3.88992 3.95966 4.04277 4.08287 4.14776 4.18635 4.22902 4.26622 4.27272 4.30548 4.31422 4.34963 4.50622 4.55214 4.56744 4.59521 5.07756 5.09970 5.13906 5.24590 5.30929 5.41155 5.66805 5.75232 5.90114 23.62521 23.69363 23.80571 23.80941 23.83297 23.86910 23.87598 23.88817 23.92719 23.93848 23.95734 23.96312 23.97109 23.98381 23.98829 23.99967 24.15807 24.23971 24.26361 49.93606 50.03211 50.03755 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 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.174799 -0.178914 -0.267852 0.492286 -0.265868 0.467208 -0.455964 -0.504991 -0.334615 -1.013270 0.510706 -0.480359 -0.525811 -0.756488 -0.201426 0.330512 0.926406 -0.477284 -0.455503 -0.259975 -0.118291 -0.646211 0.184337 0.160488 0.147419 0.148411 0.143511 0.162566 0.138123 0.142649 0.115477 0.197279 0.136058 0.142582 0.146998 0.151872 0.153694 0.157939 0.207979 0.205475 0.144400 0.161952 0.175848 0.107164 0.174020 0.152543 0.151614 0.130507 -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 O O O C C C C C C C C C C C C C C C C C C C 0.174799 -0.178914 -0.267852 0.492286 -0.081531 0.627695 -0.016623 -0.061653 -0.219138 -1.013270 0.510706 -0.283080 -0.100173 -0.292983 0.212028 0.330512 0.926406 -0.477284 0.026697 -0.152811 0.055730 -0.211547 0.00000 5.79175471e-01 -7.72676617e-01 -1.23018088e+00 3.11261068e+02 -3.07004033e+01 2.46492155e+02 3.34517791e+00 8.47866030e+00 1.87162279e+02 -2.1337 -0.0004 -0.0003 0.0005 1.4750 4.3281 10.9873 18.2174 26.1686 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9840 18.2096 26.1471 31.3982 50.6900 71.3985 80.4051 89.0059 103.8575 108.3077 120.0512 129.0789 145.5138 157.3169 161.2239 174.6146 194.3440 202.3112 206.6370 230.1988 246.8698 272.6157 292.6830 298.3953 314.4712 339.8274 352.7866 356.8339 383.5032 398.5756 419.2293 439.3435 468.6186 476.5724 516.4093 535.8962 570.7750 576.1101 589.7050 629.9650 660.0218 705.9598 727.5191 780.3968 790.6529 826.5243 830.8011 835.6729 858.0288 877.6251 928.6796 941.9746 954.6165 965.2187 976.7491 983.5199 999.1915 1005.4693 1007.3848 1016.3065 1027.4229 1041.7062 1050.5552 1057.3973 1064.6070 1069.1805 1088.5005 1101.5680 1102.0557 1111.0999 1134.8213 1142.9156 1162.6865 1172.7694 1186.9666 1212.6463 1215.7841 1248.0007 1267.3037 1314.5413 1319.0553 1334.4833 1355.4981 1358.7367 1369.7239 1373.3283 1387.0733 1412.1117 1412.2435 1415.9400 1417.5509 1420.9933 1429.8273 1450.9341 1456.4782 1473.2241 1475.4037 1476.0409 1483.8759 1484.0103 1489.7770 1491.1460 1492.9933 1495.1590 1496.1010 1514.2538 1515.0662 1651.2792 1706.6252 1717.0181 1758.9294 1771.0116 3003.0761 3005.7696 3010.2531 3015.5026 3016.5313 3019.9925 3046.0420 3047.2358 3049.5704 3050.2044 3065.4070 3066.9137 3068.8134 3074.8217 3084.0912 3095.0567 3099.1006 3112.4213 3115.7733 3117.7972 3120.3649 3126.0911 3128.1621 3129.4565 3174.0631 3181.3053 3.9736 3.7296 3.2270 4.3950 4.2280 2.8280 4.4524 1.7306 1.2105 2.0622 1.4583 2.0157 3.6762 3.2605 2.9095 2.1942 1.2925 1.2757 1.7738 1.7116 2.1109 1.8416 2.4140 3.1507 4.5444 3.9827 2.9661 3.4461 3.5434 2.5186 2.4611 4.4675 3.2552 2.7249 2.8610 2.5382 5.0261 3.1485 3.5641 3.7541 4.5979 4.1545 3.8923 3.6271 5.2939 2.1458 2.4144 1.7108 3.5807 2.9999 2.7625 2.6454 1.6454 1.4045 1.6808 1.7951 1.7731 1.1397 1.2534 1.6909 2.6315 1.9917 1.8189 1.8439 3.0212 1.5575 1.7201 2.3364 1.8096 1.4304 2.3764 1.8678 2.0263 2.4382 1.4296 2.0385 2.3401 2.2360 1.6283 1.8583 2.1617 1.2941 1.5236 1.3902 1.4299 2.0977 1.5171 1.3835 1.2517 1.3236 1.4588 1.2334 1.2540 1.2105 1.8852 1.0455 1.0464 1.0456 1.0865 1.0541 1.0659 1.0467 1.0473 1.0739 1.0659 1.0690 1.1503 6.6866 5.6290 6.6477 11.5671 12.5087 1.0381 1.0361 1.0405 1.0378 1.0436 1.0383 1.0994 1.0841 1.0988 1.0986 1.0634 1.0934 1.1014 1.1007 1.1014 1.0997 1.1006 1.0874 1.1012 1.0918 1.0959 1.0881 1.0943 1.0968 1.0888 1.0891 0.0003 0.0007 0.0013 0.0026 0.0064 0.0085 0.0170 0.0081 0.0077 0.0143 0.0124 0.0198 0.0459 0.0475 0.0446 0.0394 0.0288 0.0308 0.0446 0.0534 0.0758 0.0806 0.1218 0.1653 0.2648 0.2710 0.2175 0.2585 0.3070 0.2357 0.2549 0.5081 0.4212 0.3646 0.4495 0.4295 0.9647 0.6157 0.7303 0.8778 1.1801 1.2199 1.2138 1.3015 1.9498 0.8637 0.9819 0.7039 1.5532 1.3614 1.4038 1.3830 0.8835 0.7709 0.9448 1.0231 1.0430 0.6788 0.7494 1.0290 1.6367 1.2734 1.1827 1.2147 2.0175 1.0490 1.2008 1.6704 1.2949 1.0405 1.8031 1.4375 1.6139 1.9758 1.1867 1.7661 2.0380 2.0518 1.5408 1.8920 2.2160 1.3579 1.6494 1.5122 1.5806 2.3311 1.7197 1.6254 1.4708 1.5635 1.7271 1.4674 1.5105 1.5015 2.3562 1.3370 1.3420 1.3422 1.4095 1.3677 1.3938 1.3712 1.3754 1.4145 1.4057 1.4442 1.5557 10.7423 9.6596 11.5471 21.0849 23.1156 5.5160 5.5155 5.5550 5.5600 5.5948 5.5796 6.0098 5.9310 6.0205 6.0221 5.8873 6.0593 6.1112 6.1312 6.1721 6.2069 6.2280 6.2065 6.2985 6.2531 6.2871 6.2652 6.3089 6.3287 6.4627 6.4945 0.2230 0.9754 0.0843 0.2917 1.5383 3.1852 1.2408 0.0383 0.1384 1.9299 0.1950 0.3890 1.3376 0.0882 1.9748 0.3290 0.2174 0.3946 1.1505 2.8386 1.7205 0.6471 4.3142 0.4393 9.4925 3.2304 1.3452 0.6850 11.8120 0.0777 2.1334 7.8465 0.5171 1.6572 2.4497 0.3158 2.3877 4.0309 0.4287 1.0851 1.1083 7.2534 4.2904 4.5000 9.7278 7.5448 7.9756 0.6861 38.6692 1.0218 16.7468 15.5316 79.9169 0.3561 0.4897 17.8490 1.5929 34.9645 7.0979 54.9786 1.9726 57.9397 12.1858 10.5465 26.9641 2.9202 51.2473 28.0609 7.9697 1.7418 18.7485 195.6803 61.0379 475.5416 27.0359 6.5573 21.2621 94.9645 13.3506 81.6660 7.9089 13.6940 45.0796 22.5052 34.2209 14.1824 34.4750 2.4930 2.5301 16.3679 25.3225 2.4982 12.3363 10.8495 93.2736 1.4975 1.6952 16.3771 13.1548 11.2244 18.5096 5.5872 4.3537 8.7148 11.5569 18.1148 1.1871 39.8825 17.4067 10.2643 211.3135 291.6614 29.9729 39.5046 45.8190 15.5901 15.4551 63.0307 7.0199 10.9960 16.4058 31.6376 2.6964 7.3832 12.6768 44.0148 21.5938 19.7763 28.5631 2.5479 3.2197 5.1733 17.2238 27.4432 35.2607 7.4253 2.2571 0.2344 -0.01 0.07 -0.01 0.00 0.09 -0.01 -0.07 0.02 -0.05 -0.05 -0.00 -0.05 0.01 -0.01 -0.03 -0.01 0.05 -0.02 -0.08 -0.01 -0.06 -0.08 -0.01 -0.06 0.05 -0.03 -0.02 -0.01 0.07 -0.01 0.14 -0.01 0.05 -0.01 0.07 0.00 0.17 -0.04 0.06 0.21 0.03 0.14 -0.03 0.08 -0.04 -0.01 0.01 0.02 -0.03 -0.02 0.00 -0.05 0.02 -0.03 0.02 -0.02 0.05 -0.04 -0.08 0.02 -0.07 -0.11 0.01 -0.08 -0.17 0.03 0.03 -0.02 -0.03 -0.01 0.07 -0.02 -0.09 -0.05 -0.07 -0.11 0.01 -0.06 -0.06 -0.01 -0.05 -0.06 -0.00 -0.05 -0.12 0.01 -0.06 -0.09 -0.06 -0.07 -0.00 -0.07 -0.09 0.01 0.09 0.03 0.11 -0.07 -0.00 0.17 0.04 0.12 0.26 -0.10 0.08 0.30 -0.03 0.17 0.22 0.12 0.20 0.18 0.05 0.12 -0.06 0.09 -0.08 -0.01 0.12 -0.04 0.01 -0.06 0.06 0.05 0.00 0.07 0.01 -0.01 0.04 -0.02 -0.10 0.04 -0.09 -0.08 -0.01 -0.07 -0.18 0.04 -0.12 -0.19 0.01 -0.06 -0.19 0.05 -0.02 -0.06 0.02 0.03 -0.03 -0.00 0.09 0.11 -0.13 0.00 -0.00 -0.05 -0.03 0.00 -0.06 -0.03 -0.04 -0.03 -0.01 -0.00 -0.06 0.06 0.01 -0.04 -0.08 0.03 -0.08 -0.00 -0.05 -0.01 -0.06 0.04 0.04 -0.00 -0.02 0.05 -0.12 0.07 0.02 0.03 0.00 0.21 0.03 0.01 -0.01 -0.02 -0.05 0.08 0.01 -0.01 0.02 0.05 0.05 -0.05 -0.06 -0.12 0.16 0.01 -0.01 0.02 0.06 0.04 -0.06 0.06 0.04 -0.07 -0.01 0.01 -0.06 -0.05 -0.06 -0.03 -0.00 0.04 -0.08 0.01 -0.03 -0.03 -0.06 -0.02 -0.07 0.06 0.01 -0.03 0.07 -0.01 -0.02 0.07 0.04 -0.05 -0.15 0.05 -0.20 0.01 0.01 0.08 -0.18 0.09 -0.10 -0.19 0.14 0.13 -0.03 0.02 0.04 0.11 -0.06 0.24 -0.03 0.07 0.32 0.06 -0.03 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Allethrin_RR CONF50 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 662 A 640 A 640 1000 662 82 82 1769.6588769383 48 48 48 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 -0.0474044477 0.000000 2.258950 0.000000 4.644915 5.594667 0.000000 3.658429 3.156778 8.103694 0.000000 3.713519 2.989185 7.647561 1.499075 0.000000 2.333808 2.403376 6.666676 1.537566 1.534266 0.000000 4.596218 4.589178 9.145665 1.518386 2.600911 2.578270 0.000000 4.193363 3.118812 8.527649 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0.000000 7.265994 9.099854 5.178490 10.764005 10.876281 9.462860 11.276517 11.217013 11.568609 8.591924 11.480966 6.427048 12.478273 10.608121 6.480300 5.041303 4.117513 5.119618 5.199408 2.660454 2.161370 1.093279 11.125735 9.053814 12.366001 10.941620 11.103529 11.019115 10.868007 12.307278 12.359055 6.994881 13.153754 12.053419 13.139859 11.307642 10.028370 9.995304 7.014744 7.165576 4.384608 5.850808 5.914553 2.394558 3.112278 1.774369 1.774404 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1323,-.692,-.0245;1.0928,-.9248,1.8591;-3.7728,1.8023,1.4245;3.4119,-1.5861,-.1779;3.53,-.1706,.3014;2.1891,-.6579,-.263;4.0251,-1.9661,-1.514;3.4409,-2.7082,.8427;4.3178,.8729,-.4149;1.041,-.781,.6571;4.0347,2.1818,-.4186;-1.3456,-.7577,.7716;4.9044,3.1766,-1.142;2.8403,2.7696,.2869;-1.6856,.5612,1.4616;-2.4948,-1.0258,-.1689;-3.5006,-.1257,-.027;-3.1051,.882,1.0023;-2.4156,-2.2042,-1.079;-4.7709,-.1305,-.7408;-5.7567,.7698,-.6083;-7.0456,.7156,-1.3678;3.494,-.0707,1.3838;1.9275,-.3209,-1.2579;5.0809,-2.2273,-1.3864;3.5134,-2.8383,-1.9316;3.9649,-1.1562,-2.2438;2.9882,-2.4133,1.7886;2.9072,-3.5869,.4662;4.4782,-3.003,1.0313;5.2016,.5328,-.9497;-1.2256,-1.5746,1.4893;5.7471,2.6964,-1.6438;4.3243,3.7258,-1.893;5.3015,3.9245,-.4456;3.1598,3.5185,1.0208;2.1923,3.2907,-.4278;2.2426,2.0206,.806;-1.0158,1.3573,1.1274;-1.6305,.5182,2.5496;-3.292,-2.3085,-1.7175;-2.3009,-3.1252,-.4953;-1.5269,-2.1225,-1.7121;-4.9172,-.9488,-1.4429;-5.6293,1.591,.0885;-7.8984,.6577,-.6816;-7.1865,1.6272,-1.96;-7.0904,-.1427,-2.0436; 0.4714050 0.1186878 0.1068128 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= 640 RedAO= T EigKep= 1.15D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 7.15D-07 NBFU= 638 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= 652 652 652 652 652 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.634271029706 -965.634271030 1 9.613748796615e+02 -5.786738453428e+03 2.090117830246e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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. PT261S 2025-01-27T14:49:02.000 -19.17354 -19.11506 -19.11214 -10.30698 -10.26177 -10.24807 -10.20927 -10.20589 -10.19373 -10.19339 -10.19051 -10.18516 -10.18436 -10.18161 -10.17829 -10.17685 -10.17195 -10.16998 -10.16914 -10.16866 -10.16799 -10.16328 -1.11325 -1.04647 -1.02751 -0.89218 -0.87359 -0.81615 -0.80558 -0.76894 -0.75256 -0.74018 -0.71513 -0.70047 -0.69905 -0.68620 -0.67817 -0.63591 -0.58658 -0.57982 -0.55975 -0.55742 -0.53297 -0.52679 -0.50894 -0.49730 -0.48334 -0.47640 -0.46963 -0.46099 -0.45736 -0.44645 -0.44048 -0.43814 -0.43578 -0.43241 -0.42692 -0.41815 -0.41533 -0.41041 -0.40521 -0.40244 -0.40074 -0.39312 -0.39232 -0.38453 -0.38204 -0.37646 -0.37382 -0.37064 -0.36266 -0.36038 -0.35196 -0.34288 -0.31870 -0.31583 -0.30716 -0.29374 -0.28515 -0.25181 -0.24182 -0.23637 -0.06186 -0.02097 -0.01523 -0.00524 0.00143 0.00753 0.01054 0.01409 0.01825 0.02395 0.02777 0.03067 0.03590 0.04009 0.04308 0.04569 0.04640 0.05039 0.05358 0.05469 0.05908 0.06245 0.06331 0.06679 0.06836 0.07439 0.07512 0.08093 0.08276 0.08359 0.08987 0.09119 0.09325 0.09756 0.09866 0.10287 0.10527 0.10765 0.11560 0.11619 0.11998 0.12230 0.12566 0.12984 0.13348 0.13614 0.14040 0.14286 0.14433 0.14643 0.15158 0.15517 0.15939 0.16203 0.16392 0.16660 0.16874 0.17122 0.17475 0.17899 0.18295 0.18640 0.18687 0.18822 0.19088 0.19375 0.19430 0.19765 0.20017 0.20442 0.20695 0.20988 0.21207 0.21428 0.21543 0.21796 0.22078 0.22358 0.22458 0.22554 0.22971 0.23197 0.23408 0.23773 0.23919 0.24264 0.24300 0.24912 0.25186 0.25376 0.25863 0.26275 0.26521 0.26681 0.26771 0.26843 0.27260 0.27688 0.27952 0.28311 0.28519 0.29217 0.29355 0.29446 0.29580 0.30142 0.30462 0.30858 0.30949 0.31440 0.31850 0.32401 0.32649 0.33074 0.33592 0.33933 0.34358 0.34917 0.35662 0.35979 0.36845 0.37341 0.37491 0.38243 0.38522 0.38884 0.39063 0.39804 0.40883 0.41111 0.41495 0.41919 0.42255 0.42910 0.43536 0.43726 0.44670 0.45120 0.45515 0.46126 0.46321 0.46950 0.47731 0.47928 0.48999 0.50058 0.51278 0.51475 0.51832 0.52058 0.53154 0.53482 0.54136 0.54821 0.55027 0.56092 0.56339 0.56767 0.57073 0.57862 0.58518 0.58943 0.59168 0.59791 0.60355 0.60803 0.61277 0.61568 0.61661 0.62086 0.62799 0.62975 0.63624 0.64257 0.64553 0.64743 0.65295 0.65540 0.65602 0.66086 0.66405 0.66981 0.67250 0.67346 0.67994 0.68381 0.69286 0.69649 0.69774 0.70319 0.70503 0.70688 0.71080 0.71443 0.71803 0.72640 0.72997 0.73595 0.73837 0.74100 0.74771 0.75018 0.75501 0.76190 0.76464 0.77246 0.77830 0.78480 0.79403 0.80172 0.80842 0.80988 0.81847 0.82883 0.85219 0.85601 0.86608 0.87678 0.87958 0.90044 0.90456 0.91136 0.91380 0.92747 0.93430 0.93644 0.95084 0.95588 0.96687 0.97671 0.98247 0.98863 0.99728 1.00701 1.02178 1.03173 1.03828 1.05318 1.07362 1.08024 1.08726 1.09322 1.10680 1.11068 1.12174 1.12587 1.12949 1.14209 1.16270 1.17950 1.19637 1.21038 1.22050 1.23076 1.23633 1.25852 1.26614 1.27290 1.28427 1.30696 1.31897 1.32805 1.33537 1.34285 1.34870 1.35378 1.37624 1.38042 1.38961 1.39613 1.40579 1.41247 1.42244 1.43553 1.44048 1.44265 1.44530 1.45381 1.46091 1.46150 1.46492 1.47542 1.47976 1.48189 1.48725 1.49680 1.50144 1.50660 1.51530 1.52345 1.52640 1.54101 1.54876 1.55847 1.56266 1.56556 1.56673 1.57109 1.57348 1.57526 1.58896 1.59133 1.60566 1.61643 1.62123 1.63094 1.63279 1.64120 1.64616 1.65374 1.66439 1.67230 1.68283 1.68345 1.68652 1.69606 1.70090 1.70628 1.71390 1.71877 1.72059 1.73107 1.73503 1.74279 1.74920 1.75911 1.76694 1.77295 1.77928 1.78251 1.78754 1.79696 1.80089 1.80580 1.81350 1.82595 1.83344 1.84545 1.85336 1.86587 1.87102 1.88370 1.88754 1.90050 1.91616 1.92792 1.94261 1.94839 1.95540 1.96476 1.96752 1.97830 2.00417 2.01263 2.02147 2.02937 2.04305 2.05216 2.05625 2.06061 2.06516 2.07898 2.09073 2.09395 2.10463 2.10736 2.12123 2.13255 2.15186 2.15954 2.16075 2.16862 2.17594 2.17871 2.18481 2.19636 2.21406 2.23598 2.24569 2.26516 2.26834 2.29427 2.29670 2.31282 2.32711 2.34844 2.35674 2.36413 2.37198 2.39543 2.40123 2.40735 2.41769 2.42888 2.43461 2.44697 2.45319 2.45682 2.47140 2.47916 2.49211 2.49784 2.50788 2.51268 2.51323 2.51508 2.51771 2.52210 2.52869 2.54182 2.54204 2.55289 2.56013 2.56543 2.57169 2.57504 2.57911 2.59009 2.59699 2.60226 2.60642 2.62414 2.63319 2.63564 2.64751 2.65419 2.65837 2.67838 2.69338 2.69641 2.71043 2.71553 2.72898 2.74145 2.75328 2.75515 2.75912 2.78153 2.78649 2.79681 2.80463 2.81442 2.82980 2.84811 2.86290 2.86921 2.88267 2.88979 2.89669 2.90398 2.91129 2.91584 2.92777 2.93879 2.95532 2.96389 2.97597 2.98094 2.98787 2.99168 2.99818 3.00763 3.04322 3.05981 3.06746 3.08315 3.09609 3.11363 3.11821 3.12746 3.14323 3.15295 3.17462 3.19036 3.21811 3.22764 3.24760 3.25000 3.26651 3.28776 3.29609 3.32707 3.36253 3.37113 3.38672 3.45539 3.47204 3.57124 3.57776 3.58809 3.63041 3.65632 3.67836 3.69142 3.70018 3.75575 3.75700 3.78358 3.78480 3.79528 3.81273 3.81796 3.82659 3.83354 3.83447 3.83524 3.83887 3.84310 3.85686 3.88992 3.95966 4.04277 4.08287 4.14776 4.18635 4.22902 4.26622 4.27272 4.30548 4.31422 4.34963 4.50622 4.55214 4.56743 4.59521 5.07756 5.09970 5.13906 5.24590 5.30929 5.41155 5.66805 5.75232 5.90114 23.62521 23.69363 23.80571 23.80941 23.83297 23.86910 23.87598 23.88817 23.92719 23.93848 23.95734 23.96312 23.97109 23.98381 23.98829 23.99967 24.15807 24.23971 24.26361 49.93606 50.03211 50.03755 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 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.174798 -0.178914 -0.267853 0.492286 -0.265868 0.467208 -0.455964 -0.504991 -0.334616 -1.013271 0.510707 -0.480359 -0.525811 -0.756488 -0.201426 0.330512 0.926406 -0.477283 -0.455503 -0.259974 -0.118291 -0.646211 0.184337 0.160488 0.147419 0.148411 0.143511 0.162566 0.138123 0.142649 0.115477 0.197279 0.136058 0.142582 0.146998 0.151872 0.153694 0.157939 0.207979 0.205475 0.144400 0.161952 0.175848 0.107164 0.174020 0.152543 0.151614 0.130507 -0.00000 1.4721 -1.9639 -3.1268 3.9751 -128.7480 -131.9927 -139.9664 9.8634 4.2221 -0.7093 4.8210 1.5764 -6.3973 9.8634 4.2221 -0.7093 -16.0518 -8.1888 -0.4628 22.7267 -22.3890 -51.2703 -1.6088 -3.8931 -9.8608 14.1724 -10731.7599 -2357.0159 -1012.3858 -38.7895 161.2675 60.9685 -12.3797 -7.7428 7.5571 -2251.9401 -2063.7149 -575.4850 -51.1873 42.3389 36.0605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-01-27T00:00:00.000 0 Wavefunction Allethrin_RR CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.634271 RMSD=6.750e-09 Dipole=0.5178711,1.1479815,0.9272376 Quadrupole=4.5547584,-0.6823063,-3.8724521,-7.6975221,-0.6820244,-2.1233228 PG=C01 [X(C19H26O3)] 0 -0.1466180115 0.6665936455 -0.1621348076 0 1.0786328708 0.386145583 -2.0390905957 0 -3.6090301303 -2.3759568921 -0.7364382305 0 3.3325332423 1.7855265591 -0.3282681956 0 3.5440930326 0.3016296072 -0.3510177429 0 2.1699553038 0.853348953 0.0506346247 0 3.9080941906 2.5953216437 0.8199729881 0 3.3000679515 2.5393937642 -1.6444523629 0 4.3895440912 -0.4197324801 0.6427538345 0 1.0249181668 0.6155152127 -0.8505508838 0 4.1895443396 -1.6792735389 1.0512195759 0 -1.3542720221 0.4081382973 -0.9270870102 0 5.113567832 -2.3471005739 2.0359504455 0 3.0411647087 -2.5293183193 0.5730365163 0 -1.6039581573 -1.0775857885 -1.175014899 0 -2.5267232567 0.8793251002 -0.1022689132 0 -3.472409802 -0.0822630679 0.0498078672 0 -3.0046137079 -1.330451481 -0.6244028805 0 -2.530514263 2.2827947654 0.4011715967 0 -4.7469719964 0.0616667251 0.7410365116 0 -5.6728061481 -0.8959134038 0.9019092384 0 -6.969552523 -0.6921837035 1.6217201254 0 3.5244561393 -0.1279741545 -1.3499538097 0 1.9209254087 0.8225206726 1.1037511012 0 4.9464239326 2.8705663777 0.6070896405 0 3.3385292302 3.5196001461 0.9549703297 0 3.8924224753 2.0466170568 1.7637655492 0 2.8756800642 1.9404336108 -2.4491993557 0 2.7084922392 3.4559461189 -1.5503235738 0 4.3183810891 2.826637192 -1.9254578999 0 5.2450795998 0.1230831716 1.0379045048 0 -1.2793847478 0.9709297293 -1.8621533155 0 5.9195457456 -1.6839444524 2.3570977496 0 4.5623645893 -2.6744244706 2.9254219159 0 5.5634794994 -3.246173544 1.5987222578 0 3.4140993403 -3.4457034109 0.1012421571 0 2.4207795785 -2.8452936711 1.4200256891 0 2.4022668421 -2.0150177146 -0.1446331643 0 -0.8884028837 -1.6888063105 -0.6196414429 0 -1.5416188551 -1.367480707 -2.2241745268 0 -3.417622507 2.5228520818 0.9860358396 0 -2.4687700023 2.9853222553 -0.4383904556 0 -1.6443139172 2.4555285099 1.0192984751 0 -4.9511083774 1.0451988819 1.1594017624 0 -5.4873914141 -1.8816919313 0.4896783828 0 -7.8178586769 -0.9016194908 0.9599802483 0 -7.0580601366 -1.38479686 2.4666306924 0 -7.074641282 0.3275349413 2.0017057883 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1466,.6666,-.1621;1.0786,.3861,-2.0391;-3.609,-2.376,-.7364;3.3325,1.7855,-.3283;3.5441,.3016,-.351;2.17,.8533,.0506;3.9081,2.5953,.82;3.3001,2.5394,-1.6445;4.3895,-.4197,.6428;1.0249,.6155,-.8506;4.1895,-1.6793,1.0512;-1.3543,.4081,-.9271;5.1136,-2.3471,2.036;3.0412,-2.5293,.573;-1.604,-1.0776,-1.175;-2.5267,.8793,-.1023;-3.4724,-.0823,.0498;-3.0046,-1.3305,-.6244;-2.5305,2.2828,.4012;-4.747,.0617,.741;-5.6728,-.8959,.9019;-6.9696,-.6922,1.6217;3.5245,-.128,-1.35;1.9209,.8225,1.1038;4.9464,2.8706,.6071;3.3385,3.5196,.955;3.8924,2.0466,1.7638;2.8757,1.9404,-2.4492;2.7085,3.4559,-1.5503;4.3184,2.8266,-1.9255;5.2451,.1231,1.0379;-1.2794,.9709,-1.8622;5.9195,-1.6839,2.3571;4.5624,-2.6744,2.9254;5.5635,-3.2462,1.5987;3.4141,-3.4457,.1012;2.4208,-2.8453,1.42;2.4023,-2.015,-.1446;-.8884,-1.6888,-.6196;-1.5416,-1.3675,-2.2242;-3.4176,2.5229,.986;-2.4688,2.9853,-.4384;-1.6443,2.4555,1.0193;-4.9511,1.0452,1.1594;-5.4874,-1.8817,.4897;-7.8179,-.9016,.96;-7.0581,-1.3848,2.4666;-7.0746,.3275,2.0017; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Allethrin_RR CONF50 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 662 A 640 A 640 1000 662 82 82 1769.6588769383 48 48 48 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 -0.0474044477 0.000000 2.258950 0.000000 4.644915 5.594667 0.000000 3.658429 3.156778 8.103694 0.000000 3.713519 2.989185 7.647561 1.499075 0.000000 2.333808 2.403376 6.666676 1.537566 1.534266 0.000000 4.596218 4.589178 9.145665 1.518386 2.600911 2.578270 0.000000 4.193363 3.118812 8.527649 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3.742564 7.150630 2.839779 8.352712 6.855768 4.159271 2.126259 3.274482 4.345781 1.094198 3.928675 5.241631 6.215237 6.245320 3.922343 6.616646 5.095597 5.601508 5.720677 5.152739 6.660559 7.273540 3.261897 8.725647 8.274816 9.208552 7.826552 6.692106 6.141281 4.520292 5.014585 1.774898 1.756493 0.000000 4.997292 6.857294 4.135177 8.448666 8.660410 7.209419 9.000198 8.841726 9.468935 6.319607 9.538657 4.206722 10.657098 8.774818 4.599905 2.738060 2.165391 3.551692 2.822381 1.088134 2.086880 2.703027 8.916748 6.875866 10.079591 8.653470 8.920545 8.664991 8.474892 9.930424 10.238521 4.755719 11.271815 10.366320 11.365097 9.553251 8.339580 8.070784 5.210120 5.375335 2.136608 3.532566 3.597714 0.000000 5.953359 7.392593 2.296933 9.586897 9.329597 8.142983 10.412872 10.065781 9.985720 7.102284 9.695328 4.932872 10.723241 8.553516 4.301028 4.091353 2.737075 2.776550 5.108219 2.094766 1.084469 2.212069 9.363395 7.910310 11.465699 10.357960 10.248698 9.653321 9.991221 11.142460 10.931862 5.601418 11.560475 10.371059 11.189885 9.046190 8.020801 7.916239 4.734817 4.816485 4.891863 5.801829 5.819040 3.050052 0.000000 7.909891 9.476303 4.771346 11.541732 11.500455 10.181515 12.237082 11.926103 12.221028 9.152837 12.032905 6.859624 13.056375 10.987152 6.572802 5.682979 4.514719 5.085420 6.197481 3.225864 2.145846 1.096078 11.600967 9.891271 13.314685 12.000508 12.102432 11.578063 11.665936 13.019753 13.103299 7.363594 13.830410 12.660005 13.600189 11.548449 10.431645 10.339768 7.150680 7.053159 5.575819 6.758440 7.027561 3.471041 2.571537 0.000000 7.673763 9.468027 4.810183 11.217256 11.099046 9.798092 11.781739 11.814867 11.632090 8.963229 11.340137 6.874964 12.217203 10.338761 6.565302 5.679657 4.516029 5.097830 6.181911 3.226618 2.146227 1.096093 11.319698 9.346222 12.871428 11.594279 11.497030 11.571592 11.616982 12.901552 12.477268 7.594795 12.981515 11.700765 12.787543 10.931995 9.647634 9.834311 6.905228 7.241207 5.542082 6.971275 6.793491 3.471739 2.573372 1.755206 0.000000 7.265994 9.099854 5.178490 10.764005 10.876281 9.462860 11.276517 11.217013 11.568609 8.591924 11.480966 6.427048 12.478273 10.608121 6.480300 5.041303 4.117513 5.119618 5.199408 2.660454 2.161370 1.093279 11.125735 9.053814 12.366001 10.941620 11.103529 11.019115 10.868007 12.307278 12.359055 6.994881 13.153754 12.053419 13.139859 11.307642 10.028370 9.995304 7.014744 7.165576 4.384608 5.850808 5.914553 2.394558 3.112278 1.774369 1.774404 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1323,-.692,-.0245;1.0928,-.9248,1.8591;-3.7728,1.8023,1.4245;3.4119,-1.5861,-.1779;3.53,-.1706,.3014;2.1891,-.6579,-.263;4.0251,-1.9661,-1.514;3.4409,-2.7082,.8427;4.3178,.8729,-.4149;1.041,-.781,.6571;4.0347,2.1818,-.4186;-1.3456,-.7577,.7716;4.9044,3.1766,-1.142;2.8403,2.7696,.2869;-1.6856,.5612,1.4616;-2.4948,-1.0258,-.1689;-3.5006,-.1257,-.027;-3.1051,.882,1.0023;-2.4156,-2.2042,-1.079;-4.7709,-.1305,-.7408;-5.7567,.7698,-.6083;-7.0456,.7156,-1.3678;3.494,-.0707,1.3838;1.9275,-.3209,-1.2579;5.0809,-2.2273,-1.3864;3.5134,-2.8383,-1.9316;3.9649,-1.1562,-2.2438;2.9882,-2.4133,1.7886;2.9072,-3.5869,.4662;4.4782,-3.003,1.0313;5.2016,.5328,-.9497;-1.2256,-1.5746,1.4893;5.7471,2.6964,-1.6438;4.3243,3.7258,-1.893;5.3015,3.9245,-.4456;3.1598,3.5185,1.0208;2.1923,3.2907,-.4278;2.2426,2.0206,.806;-1.0158,1.3573,1.1274;-1.6305,.5182,2.5496;-3.292,-2.3085,-1.7175;-2.3009,-3.1252,-.4953;-1.5269,-2.1225,-1.7121;-4.9172,-.9488,-1.4429;-5.6293,1.591,.0885;-7.8984,.6577,-.6816;-7.1865,1.6272,-1.96;-7.0904,-.1427,-2.0436; 0.4714050 0.1186878 0.1068128 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= 640 RedAO= T EigKep= 1.15D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 7.15D-07 NBFU= 638 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= 652 652 652 652 652 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.634271029706 -965.634271030 1 9.613748796615e+02 -5.786738453428e+03 2.090117830246e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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 3.7662 329.21 0.0008 0.000 80 83 0.65572 80 85 -0.14973 81 83 0.17337 -965.495867477 2 Singlet-A 4.4313 279.79 0.2366 0.000 82 83 0.66112 82 85 -0.17318 3 Singlet-A 4.4996 275.54 0.0060 0.000 80 83 -0.18154 81 83 0.67738 4 Singlet-A 5.1813 239.29 0.0006 0.000 80 83 0.16828 80 84 -0.22749 80 85 0.60591 81 85 0.16162 5 Singlet-A 5.3124 233.39 0.0437 0.000 79 84 -0.16635 81 84 -0.16402 82 84 0.63883 6 Singlet-A 5.4164 228.90 0.2713 0.000 79 83 -0.38672 81 84 0.50042 82 84 0.12036 82 85 0.22378 7 Singlet-A 5.4615 227.02 0.0416 0.000 78 83 -0.10178 79 83 0.53439 81 84 0.39541 82 84 0.12204 8 Singlet-A 5.6361 219.98 0.3547 0.000 79 83 0.16030 79 84 -0.14238 82 83 0.14151 82 84 -0.10924 82 85 0.49095 82 86 -0.29783 82 87 -0.21376 9 Singlet-A 5.6692 218.70 0.1577 0.000 81 84 -0.10329 82 83 0.10497 82 85 0.36409 82 86 0.41489 82 87 0.33096 82 89 0.10868 10 Singlet-A 5.7076 217.22 0.0073 0.000 81 85 0.26890 81 86 0.55497 81 87 -0.28138 PT19798.600S 2025-01-27T15:30:53.000 -19.17354 -19.11506 -19.11214 -10.30698 -10.26177 -10.24807 -10.20927 -10.20589 -10.19373 -10.19339 -10.19051 -10.18516 -10.18436 -10.18161 -10.17829 -10.17685 -10.17195 -10.16998 -10.16914 -10.16866 -10.16799 -10.16328 -1.11325 -1.04647 -1.02751 -0.89218 -0.87359 -0.81615 -0.80558 -0.76894 -0.75256 -0.74018 -0.71513 -0.70047 -0.69905 -0.68620 -0.67817 -0.63591 -0.58658 -0.57982 -0.55975 -0.55742 -0.53297 -0.52679 -0.50894 -0.49730 -0.48334 -0.47640 -0.46963 -0.46099 -0.45736 -0.44645 -0.44048 -0.43814 -0.43578 -0.43241 -0.42692 -0.41815 -0.41533 -0.41041 -0.40521 -0.40244 -0.40074 -0.39312 -0.39232 -0.38453 -0.38204 -0.37646 -0.37382 -0.37064 -0.36266 -0.36038 -0.35196 -0.34288 -0.31870 -0.31583 -0.30716 -0.29374 -0.28515 -0.25181 -0.24182 -0.23637 -0.06186 -0.02097 -0.01523 -0.00524 0.00143 0.00753 0.01054 0.01409 0.01825 0.02395 0.02777 0.03067 0.03590 0.04009 0.04308 0.04569 0.04640 0.05039 0.05358 0.05469 0.05908 0.06245 0.06331 0.06679 0.06836 0.07439 0.07512 0.08093 0.08276 0.08359 0.08987 0.09119 0.09325 0.09756 0.09866 0.10287 0.10527 0.10765 0.11560 0.11619 0.11998 0.12230 0.12566 0.12984 0.13348 0.13614 0.14040 0.14286 0.14433 0.14643 0.15158 0.15517 0.15939 0.16203 0.16392 0.16660 0.16874 0.17122 0.17475 0.17899 0.18295 0.18640 0.18687 0.18822 0.19088 0.19375 0.19430 0.19765 0.20017 0.20442 0.20695 0.20988 0.21207 0.21428 0.21543 0.21796 0.22078 0.22358 0.22458 0.22554 0.22971 0.23197 0.23408 0.23773 0.23919 0.24264 0.24300 0.24912 0.25186 0.25376 0.25863 0.26275 0.26521 0.26681 0.26771 0.26843 0.27260 0.27688 0.27952 0.28311 0.28519 0.29217 0.29355 0.29446 0.29580 0.30142 0.30462 0.30858 0.30949 0.31440 0.31850 0.32401 0.32649 0.33074 0.33592 0.33933 0.34358 0.34917 0.35662 0.35979 0.36845 0.37341 0.37491 0.38243 0.38522 0.38884 0.39063 0.39804 0.40883 0.41111 0.41495 0.41919 0.42255 0.42910 0.43536 0.43726 0.44670 0.45120 0.45515 0.46126 0.46321 0.46950 0.47731 0.47928 0.48999 0.50058 0.51278 0.51475 0.51832 0.52058 0.53154 0.53482 0.54136 0.54821 0.55027 0.56092 0.56339 0.56767 0.57073 0.57862 0.58518 0.58943 0.59168 0.59791 0.60355 0.60803 0.61277 0.61568 0.61661 0.62086 0.62799 0.62975 0.63624 0.64257 0.64553 0.64743 0.65295 0.65540 0.65602 0.66086 0.66405 0.66981 0.67250 0.67346 0.67994 0.68381 0.69286 0.69649 0.69774 0.70319 0.70503 0.70688 0.71080 0.71443 0.71803 0.72640 0.72997 0.73595 0.73837 0.74100 0.74771 0.75018 0.75501 0.76190 0.76464 0.77246 0.77830 0.78480 0.79403 0.80172 0.80842 0.80988 0.81847 0.82883 0.85219 0.85601 0.86608 0.87678 0.87958 0.90044 0.90456 0.91136 0.91380 0.92747 0.93430 0.93644 0.95084 0.95588 0.96687 0.97671 0.98247 0.98863 0.99728 1.00701 1.02178 1.03173 1.03828 1.05318 1.07362 1.08024 1.08726 1.09322 1.10680 1.11068 1.12174 1.12587 1.12949 1.14209 1.16270 1.17950 1.19637 1.21038 1.22050 1.23076 1.23633 1.25852 1.26614 1.27290 1.28427 1.30696 1.31897 1.32805 1.33537 1.34285 1.34870 1.35378 1.37624 1.38042 1.38961 1.39613 1.40579 1.41247 1.42244 1.43553 1.44048 1.44265 1.44530 1.45381 1.46091 1.46150 1.46492 1.47542 1.47976 1.48189 1.48725 1.49680 1.50144 1.50660 1.51530 1.52345 1.52640 1.54101 1.54876 1.55847 1.56266 1.56556 1.56673 1.57109 1.57348 1.57526 1.58896 1.59133 1.60566 1.61643 1.62123 1.63094 1.63279 1.64120 1.64616 1.65374 1.66439 1.67230 1.68283 1.68345 1.68652 1.69606 1.70090 1.70628 1.71390 1.71877 1.72059 1.73107 1.73503 1.74279 1.74920 1.75911 1.76694 1.77295 1.77928 1.78251 1.78754 1.79696 1.80089 1.80580 1.81350 1.82595 1.83344 1.84545 1.85336 1.86587 1.87102 1.88370 1.88754 1.90050 1.91616 1.92792 1.94261 1.94839 1.95540 1.96476 1.96752 1.97830 2.00417 2.01263 2.02147 2.02937 2.04305 2.05216 2.05625 2.06061 2.06516 2.07898 2.09073 2.09395 2.10463 2.10736 2.12123 2.13255 2.15186 2.15954 2.16075 2.16862 2.17594 2.17871 2.18481 2.19636 2.21406 2.23598 2.24569 2.26516 2.26834 2.29427 2.29670 2.31282 2.32711 2.34844 2.35674 2.36413 2.37198 2.39543 2.40123 2.40735 2.41769 2.42888 2.43461 2.44697 2.45319 2.45682 2.47140 2.47916 2.49211 2.49784 2.50788 2.51268 2.51323 2.51508 2.51771 2.52210 2.52869 2.54182 2.54204 2.55289 2.56013 2.56543 2.57169 2.57504 2.57911 2.59009 2.59699 2.60226 2.60642 2.62414 2.63319 2.63564 2.64751 2.65419 2.65837 2.67838 2.69338 2.69641 2.71043 2.71553 2.72898 2.74145 2.75328 2.75515 2.75912 2.78153 2.78649 2.79681 2.80463 2.81442 2.82980 2.84811 2.86290 2.86921 2.88267 2.88979 2.89669 2.90398 2.91129 2.91584 2.92777 2.93879 2.95532 2.96389 2.97597 2.98094 2.98787 2.99168 2.99818 3.00763 3.04322 3.05981 3.06746 3.08315 3.09609 3.11363 3.11821 3.12746 3.14323 3.15295 3.17462 3.19036 3.21811 3.22764 3.24760 3.25000 3.26651 3.28776 3.29609 3.32707 3.36253 3.37113 3.38672 3.45539 3.47204 3.57124 3.57776 3.58809 3.63041 3.65632 3.67836 3.69142 3.70018 3.75575 3.75700 3.78358 3.78480 3.79528 3.81273 3.81796 3.82659 3.83354 3.83447 3.83524 3.83887 3.84310 3.85686 3.88992 3.95966 4.04277 4.08287 4.14776 4.18635 4.22902 4.26622 4.27272 4.30548 4.31422 4.34963 4.50622 4.55214 4.56743 4.59521 5.07756 5.09970 5.13906 5.24590 5.30929 5.41155 5.66805 5.75232 5.90114 23.62521 23.69363 23.80571 23.80941 23.83297 23.86910 23.87598 23.88817 23.92719 23.93848 23.95734 23.96312 23.97109 23.98381 23.98829 23.99967 24.15807 24.23971 24.26361 49.93606 50.03211 50.03755 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 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.174798 -0.178914 -0.267853 0.492286 -0.265868 0.467208 -0.455964 -0.504991 -0.334616 -1.013271 0.510707 -0.480359 -0.525811 -0.756488 -0.201426 0.330512 0.926406 -0.477283 -0.455503 -0.259974 -0.118291 -0.646211 0.184337 0.160488 0.147419 0.148411 0.143511 0.162566 0.138123 0.142649 0.115477 0.197279 0.136058 0.142582 0.146998 0.151872 0.153694 0.157939 0.207979 0.205475 0.144400 0.161952 0.175848 0.107164 0.174020 0.152543 0.151614 0.130507 -0.00000 1.4721 -1.9639 -3.1268 3.9751 -128.7480 -131.9927 -139.9664 9.8634 4.2221 -0.7093 4.8210 1.5764 -6.3973 9.8634 4.2221 -0.7093 -16.0518 -8.1888 -0.4628 22.7267 -22.3890 -51.2703 -1.6088 -3.8931 -9.8608 14.1724 -10731.7599 -2357.0159 -1012.3858 -38.7895 161.2675 60.9685 -12.3797 -7.7428 7.5571 -2251.9401 -2063.7149 -575.4850 -51.1873 42.3389 36.0605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-01-27T00:00:00.000 0 Electronic spectrum Allethrin_RR CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.634271 RMSD=7.947e-09 PG=C01 [X(C19H26O3)] 0 -0.1466180115 0.6665936455 -0.1621348076 0 1.0786328708 0.386145583 -2.0390905957 0 -3.6090301303 -2.3759568921 -0.7364382305 0 3.3325332423 1.7855265591 -0.3282681956 0 3.5440930326 0.3016296072 -0.3510177429 0 2.1699553038 0.853348953 0.0506346247 0 3.9080941906 2.5953216437 0.8199729881 0 3.3000679515 2.5393937642 -1.6444523629 0 4.3895440912 -0.4197324801 0.6427538345 0 1.0249181668 0.6155152127 -0.8505508838 0 4.1895443396 -1.6792735389 1.0512195759 0 -1.3542720221 0.4081382973 -0.9270870102 0 5.113567832 -2.3471005739 2.0359504455 0 3.0411647087 -2.5293183193 0.5730365163 0 -1.6039581573 -1.0775857885 -1.175014899 0 -2.5267232567 0.8793251002 -0.1022689132 0 -3.472409802 -0.0822630679 0.0498078672 0 -3.0046137079 -1.330451481 -0.6244028805 0 -2.530514263 2.2827947654 0.4011715967 0 -4.7469719964 0.0616667251 0.7410365116 0 -5.6728061481 -0.8959134038 0.9019092384 0 -6.969552523 -0.6921837035 1.6217201254 0 3.5244561393 -0.1279741545 -1.3499538097 0 1.9209254087 0.8225206726 1.1037511012 0 4.9464239326 2.8705663777 0.6070896405 0 3.3385292302 3.5196001461 0.9549703297 0 3.8924224753 2.0466170568 1.7637655492 0 2.8756800642 1.9404336108 -2.4491993557 0 2.7084922392 3.4559461189 -1.5503235738 0 4.3183810891 2.826637192 -1.9254578999 0 5.2450795998 0.1230831716 1.0379045048 0 -1.2793847478 0.9709297293 -1.8621533155 0 5.9195457456 -1.6839444524 2.3570977496 0 4.5623645893 -2.6744244706 2.9254219159 0 5.5634794994 -3.246173544 1.5987222578 0 3.4140993403 -3.4457034109 0.1012421571 0 2.4207795785 -2.8452936711 1.4200256891 0 2.4022668421 -2.0150177146 -0.1446331643 0 -0.8884028837 -1.6888063105 -0.6196414429 0 -1.5416188551 -1.367480707 -2.2241745268 0 -3.417622507 2.5228520818 0.9860358396 0 -2.4687700023 2.9853222553 -0.4383904556 0 -1.6443139172 2.4555285099 1.0192984751 0 -4.9511083774 1.0451988819 1.1594017624 0 -5.4873914141 -1.8816919313 0.4896783828 0 -7.8178586769 -0.9016194908 0.9599802483 0 -7.0580601366 -1.38479686 2.4666306924 0 -7.074641282 0.3275349413 2.0017057883 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1466,.6666,-.1621;1.0786,.3861,-2.0391;-3.609,-2.376,-.7364;3.3325,1.7855,-.3283;3.5441,.3016,-.351;2.17,.8533,.0506;3.9081,2.5953,.82;3.3001,2.5394,-1.6445;4.3895,-.4197,.6428;1.0249,.6155,-.8506;4.1895,-1.6793,1.0512;-1.3543,.4081,-.9271;5.1136,-2.3471,2.036;3.0412,-2.5293,.573;-1.604,-1.0776,-1.175;-2.5267,.8793,-.1023;-3.4724,-.0823,.0498;-3.0046,-1.3305,-.6244;-2.5305,2.2828,.4012;-4.747,.0617,.741;-5.6728,-.8959,.9019;-6.9696,-.6922,1.6217;3.5245,-.128,-1.35;1.9209,.8225,1.1038;4.9464,2.8706,.6071;3.3385,3.5196,.955;3.8924,2.0466,1.7638;2.8757,1.9404,-2.4492;2.7085,3.4559,-1.5503;4.3184,2.8266,-1.9255;5.2451,.1231,1.0379;-1.2794,.9709,-1.8622;5.9195,-1.6839,2.3571;4.5624,-2.6744,2.9254;5.5635,-3.2462,1.5987;3.4141,-3.4457,.1012;2.4208,-2.8453,1.42;2.4023,-2.015,-.1446;-.8884,-1.6888,-.6196;-1.5416,-1.3675,-2.2242;-3.4176,2.5229,.986;-2.4688,2.9853,-.4384;-1.6443,2.4555,1.0193;-4.9511,1.0452,1.1594;-5.4874,-1.8817,.4897;-7.8179,-.9016,.96;-7.0581,-1.3848,2.4666;-7.0746,.3275,2.0017; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Allethrin_RR CONF50 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1224 A 1092 A 1092 1562 1224 82 82 1769.6588769383 48 48 48 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 -0.0474044477 0.000000 2.258950 0.000000 4.644915 5.594667 0.000000 3.658429 3.156778 8.103694 0.000000 3.713519 2.989185 7.647561 1.499075 0.000000 2.333808 2.403376 6.666676 1.537566 1.534266 0.000000 4.596218 4.589178 9.145665 1.518386 2.600911 2.578270 0.000000 4.193363 3.118812 8.527649 1.517139 2.596172 2.644470 2.538940 0.000000 4.733362 4.336342 8.349022 2.631221 1.490883 2.626388 3.058390 3.895472 0.000000 1.359788 1.211661 5.516829 2.639468 2.587334 1.476418 3.875950 3.083487 3.823925 0.000000 5.077167 4.847034 8.031118 3.826525 2.511345 3.390293 4.290088 5.084778 1.339137 4.347142 0.000000 1.452714 2.675082 3.587683 4.921578 4.933273 3.684336 5.960578 5.169114 6.011755 2.389437 6.245389 0.000000 6.448526 6.352739 9.152633 5.083328 3.895721 4.780085 5.230612 6.380594 2.485952 5.816016 1.506488 7.629147 0.000000 4.573433 4.378889 6.779626 4.417593 3.020112 3.531904 5.203314 5.538604 2.504664 3.997728 1.506656 5.495351 2.543261 0.000000 2.488359 3.175757 2.428668 5.769171 5.392925 4.412839 6.917582 6.111660 6.297549 3.143701 6.235609 1.526823 7.552954 5.171110 0.000000 2.390343 4.122268 3.488613 5.933225 6.103312 4.699239 6.723247 6.251852 7.076536 3.639186 7.279094 1.508968 8.564803 6.563251 2.414908 0.000000 3.415640 5.029403 2.428555 7.066741 7.038419 5.719410 7.888882 7.457215 7.891501 4.639343 7.890425 2.383553 9.099080 6.977715 2.445807 1.357241 0.000000 3.517104 4.649833 1.212828 7.067987 6.754553 5.656927 8.079817 7.467611 7.557028 4.480520 7.394951 2.416183 8.603251 6.278740 1.526090 2.320370 1.493776 0.000000 2.934686 4.751642 4.915417 5.929139 6.433635 4.925506 6.459779 6.184344 7.432982 4.121617 7.828137 2.581115 9.085176 7.364073 3.825575 1.491038 2.569849 3.785779 0.000000 4.727040 6.463131 3.069178 8.330277 8.366118 6.996235 9.018637 8.751259 9.149718 6.012871 9.109798 3.796458 10.232752 8.209537 3.853269 2.511819 1.457059 2.615001 3.156201 0.000000 5.840580 7.474964 3.022231 9.476265 9.378442 8.080439 10.197504 9.939706 10.076944 7.086257 9.894539 4.867804 10.942479 8.871835 4.571886 3.749358 2.495966 3.104465 4.497657 1.341644 0.000000 7.181981 8.907167 4.437242 10.773786 10.743189 9.401467 11.391825 11.250604 11.404459 8.469579 11.217186 6.264064 12.202956 10.231777 6.062991 5.018019 3.882386 4.601434 5.481359 2.506743 1.497059 0.000000 3.939421 2.592543 7.504429 2.177650 1.087574 2.181586 3.503156 2.692941 2.191890 2.655159 2.935048 4.926279 4.349040 3.114148 5.218525 6.260043 7.135654 6.678408 6.748401 8.533741 9.500013 10.921236 0.000000 2.429304 3.282885 6.648080 2.229506 2.241061 1.082599 2.678095 3.521691 2.801748 2.159856 3.377627 3.875943 4.594394 3.573712 4.607384 4.608610 5.569335 5.646480 4.737228 6.720961 7.788358 9.033450 3.081464 0.000000 5.602524 5.304189 10.125555 2.157973 3.079600 3.476721 1.095083 2.808844 3.337282 4.752702 4.633698 6.936571 5.412359 5.726249 7.853108 7.766348 8.939045 9.076570 7.502832 10.093056 11.271262 12.478508 3.852695 3.687113 0.000000 4.640455 4.887747 9.267526 2.157255 3.478965 3.048325 1.094038 2.778360 4.089065 4.128730 5.268945 5.936810 6.223942 6.068255 7.078074 6.518435 7.757682 8.139587 6.023458 8.796499 10.035125 11.155278 4.318801 3.050569 1.768500 0.000000 4.682671 5.013611 9.059910 2.181341 2.763806 2.706584 1.091818 3.494233 2.754392 4.135853 3.805031 6.119894 4.568373 4.804338 6.971892 6.786021 7.855605 8.042204 6.570126 8.923292 10.044644 11.202844 3.815691 2.412640 1.768533 1.769358 0.000000 3.998452 2.411095 7.975979 2.175100 2.744963 2.815843 3.490307 1.089255 4.174008 2.781439 5.203984 4.749447 6.596034 5.398146 5.549698 5.984981 7.115798 6.971831 6.121173 8.474208 9.609964 10.974136 2.430548 3.845093 3.807103 3.781054 4.335218 0.000000 4.226016 3.509845 8.636237 2.161747 3.476532 3.102676 2.792494 1.094938 4.759875 3.375226 5.944075 5.116992 7.233333 6.359459 6.268253 6.011931 7.299513 7.510427 5.712426 8.506198 9.756961 10.996972 3.681091 3.820903 3.163138 2.584085 3.790922 1.769946 0.000000 5.264154 4.057694 9.556391 2.146351 3.074743 3.523428 2.785540 1.094730 4.140011 4.109913 5.401892 6.246989 6.564498 6.046488 7.133037 7.346530 8.547502 8.520586 7.253712 9.845602 11.030649 12.344311 3.113077 4.352055 2.609629 3.120445 3.794765 1.772300 1.768756 0.000000 5.550306 5.186172 9.369565 2.878885 2.203256 3.311250 2.819040 4.100813 1.087536 4.649572 2.088737 6.891581 2.667433 3.479738 7.297118 7.891313 8.775712 8.540109 8.095038 9.996649 10.966179 12.255723 2.953886 3.397580 2.797045 3.895913 2.461003 4.590938 4.923533 4.116976 0.000000 2.065392 2.435883 4.230382 4.928099 5.098768 3.945951 6.061550 4.845499 6.351792 2.541549 6.739474 1.093934 8.189895 6.070340 2.184931 2.159036 3.094215 3.131261 2.899820 4.430295 5.516094 6.876142 4.954475 4.365845 6.961787 5.979719 6.407182 4.306869 4.709109 5.897681 7.190119 0.000000 6.976382 6.859022 10.042042 5.093236 4.113292 5.081049 4.972002 6.380490 2.622615 6.287599 2.167543 8.250521 1.092022 3.490359 8.333463 9.162876 9.802948 9.415674 9.537514 10.928560 11.709876 12.948097 4.679715 4.882849 4.975245 5.975323 4.286999 6.745497 7.210914 6.422566 2.336776 8.756428 0.000000 6.547513 6.793369 8.959352 5.655983 4.541897 5.141324 5.712373 7.047059 3.213110 6.131493 2.154520 7.703935 1.096415 2.805142 7.575422 8.488299 8.918860 8.465618 9.014144 9.945928 10.583781 11.773446 5.083355 4.745978 6.022382 6.614106 4.907800 7.282058 7.813487 7.338409 3.443090 8.386627 1.773692 0.000000 7.142519 6.822117 9.505008 5.831674 4.523971 5.542442 6.121259 7.008138 3.206364 6.442835 2.154677 8.221253 1.096322 2.815668 7.985521 9.239291 9.698286 9.056738 9.875037 10.861991 11.500582 12.790633 4.751366 5.483381 6.227247 7.151260 5.552774 7.107097 7.936363 7.130859 3.430421 8.751366 1.772703 1.757629 0.000000 5.446013 4.971770 7.153350 5.249467 3.776763 4.475747 6.103654 6.235531 3.225093 4.807036 2.150360 6.216665 2.799682 1.096098 5.693656 7.351235 7.664162 6.797112 8.260998 8.905845 9.471766 10.849606 3.622910 4.631666 6.519138 7.017836 5.758330 5.983738 7.131502 6.653382 4.118988 6.737237 3.803938 3.144738 2.627184 0.000000 4.629051 4.920269 6.420998 5.033123 3.781740 3.951974 5.672077 6.257718 3.219244 4.368197 2.150384 5.508609 2.806897 1.096407 5.104659 6.377143 6.651430 5.992439 7.200741 7.764542 8.341142 9.636125 4.034193 3.715205 6.301651 6.447512 5.120027 6.170982 6.972186 6.853025 4.115088 6.247197 3.803709 2.623319 3.173200 1.756806 0.000000 3.699751 3.332651 6.051132 3.917047 2.590988 2.884376 4.945019 4.878337 2.667243 3.052067 2.176499 4.538227 3.495193 1.089837 4.241498 5.716114 6.187501 5.471121 6.565168 7.497242 8.219151 9.628130 2.504604 3.137161 5.559384 5.719940 4.728576 4.602254 5.656959 5.503131 3.748527 5.041856 4.328916 3.811309 3.814223 1.769497 1.771400 0.000000 2.511467 3.192098 2.808492 5.474686 4.866314 4.033036 6.590343 6.039139 5.573232 3.004000 5.345785 2.169962 6.596148 4.191711 1.092726 3.089833 3.115483 2.146343 4.417262 4.450186 5.082746 6.557236 4.737391 4.143570 7.505861 6.890127 6.518459 5.539583 6.346046 7.014627 6.606815 2.961570 7.430287 6.576457 6.998094 4.702966 4.055662 3.340742 0.000000 3.214886 3.158351 2.739448 6.106822 5.670900 4.886985 7.393917 6.248334 6.655539 3.522247 6.608453 2.206889 7.962401 5.493283 1.090257 3.243617 3.248189 2.168178 4.603788 4.594478 5.202065 6.686508 5.288266 5.278296 8.250564 7.603050 7.555696 5.523175 6.463974 7.212451 7.676081 2.380754 8.761118 8.092284 8.284108 5.855401 5.582538 4.505334 1.761950 0.000000 3.932361 5.825222 5.196334 6.916332 7.428797 5.906204 7.327957 7.214368 8.350359 5.171765 8.690863 3.519868 9.879270 8.210416 4.574131 2.163167 2.768781 4.196670 1.089337 2.807958 4.096448 4.832883 7.789492 5.604023 8.379844 6.829353 7.366710 7.193449 6.695750 8.271326 8.989104 3.884933 10.332457 9.718698 10.691924 9.114765 7.943065 7.466042 5.168483 5.381406 0.000000 3.293207 4.679960 5.489293 5.925095 6.585162 5.128570 6.511526 5.910409 7.733029 4.241665 8.265019 2.850054 9.594214 7.860892 4.218736 2.133439 3.264309 4.352888 1.096459 3.889603 5.208286 6.166454 6.814860 5.130822 7.489412 5.995968 6.796722 5.805023 5.316195 6.949962 8.359147 2.738524 9.999032 9.632488 10.368144 8.732551 7.833102 6.986894 4.937397 4.795365 1.772904 0.000000 2.615180 4.588086 5.503269 5.199408 5.782440 4.248993 5.557743 5.616895 6.694502 3.742564 7.150630 2.839779 8.352712 6.855768 4.159271 2.126259 3.274482 4.345781 1.094198 3.928675 5.241631 6.215237 6.245320 3.922343 6.616646 5.095597 5.601508 5.720677 5.152739 6.660559 7.273540 3.261897 8.725647 8.274816 9.208552 7.826552 6.692106 6.141281 4.520292 5.014585 1.774898 1.756493 0.000000 4.997292 6.857294 4.135177 8.448666 8.660410 7.209419 9.000198 8.841726 9.468935 6.319607 9.538657 4.206722 10.657098 8.774818 4.599905 2.738060 2.165391 3.551692 2.822381 1.088134 2.086880 2.703027 8.916748 6.875866 10.079591 8.653470 8.920545 8.664991 8.474892 9.930424 10.238521 4.755719 11.271815 10.366320 11.365097 9.553251 8.339580 8.070784 5.210120 5.375335 2.136608 3.532566 3.597714 0.000000 5.953359 7.392593 2.296933 9.586897 9.329597 8.142983 10.412872 10.065781 9.985720 7.102284 9.695328 4.932872 10.723241 8.553516 4.301028 4.091353 2.737075 2.776550 5.108219 2.094766 1.084469 2.212069 9.363395 7.910310 11.465699 10.357960 10.248698 9.653321 9.991221 11.142460 10.931862 5.601418 11.560475 10.371059 11.189885 9.046190 8.020801 7.916239 4.734817 4.816485 4.891863 5.801829 5.819040 3.050052 0.000000 7.909891 9.476303 4.771346 11.541732 11.500455 10.181515 12.237082 11.926103 12.221028 9.152837 12.032905 6.859624 13.056375 10.987152 6.572802 5.682979 4.514719 5.085420 6.197481 3.225864 2.145846 1.096078 11.600967 9.891271 13.314685 12.000508 12.102432 11.578063 11.665936 13.019753 13.103299 7.363594 13.830410 12.660005 13.600189 11.548449 10.431645 10.339768 7.150680 7.053159 5.575819 6.758440 7.027561 3.471041 2.571537 0.000000 7.673763 9.468027 4.810183 11.217256 11.099046 9.798092 11.781739 11.814867 11.632090 8.963229 11.340137 6.874964 12.217203 10.338761 6.565302 5.679657 4.516029 5.097830 6.181911 3.226618 2.146227 1.096093 11.319698 9.346222 12.871428 11.594279 11.497030 11.571592 11.616982 12.901552 12.477268 7.594795 12.981515 11.700765 12.787543 10.931995 9.647634 9.834311 6.905228 7.241207 5.542082 6.971275 6.793491 3.471739 2.573372 1.755206 0.000000 7.265994 9.099854 5.178490 10.764005 10.876281 9.462860 11.276517 11.217013 11.568609 8.591924 11.480966 6.427048 12.478273 10.608121 6.480300 5.041303 4.117513 5.119618 5.199408 2.660454 2.161370 1.093279 11.125735 9.053814 12.366001 10.941620 11.103529 11.019115 10.868007 12.307278 12.359055 6.994881 13.153754 12.053419 13.139859 11.307642 10.028370 9.995304 7.014744 7.165576 4.384608 5.850808 5.914553 2.394558 3.112278 1.774369 1.774404 0.000000 C19H26O3 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 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1323,-.692,-.0245;1.0928,-.9248,1.8591;-3.7728,1.8023,1.4245;3.4119,-1.5861,-.1779;3.53,-.1706,.3014;2.1891,-.6579,-.263;4.0251,-1.9661,-1.514;3.4409,-2.7082,.8427;4.3178,.8729,-.4149;1.041,-.781,.6571;4.0347,2.1818,-.4186;-1.3456,-.7577,.7716;4.9044,3.1766,-1.142;2.8403,2.7696,.2869;-1.6856,.5612,1.4616;-2.4948,-1.0258,-.1689;-3.5006,-.1257,-.027;-3.1051,.882,1.0023;-2.4156,-2.2042,-1.079;-4.7709,-.1305,-.7408;-5.7567,.7698,-.6083;-7.0456,.7156,-1.3678;3.494,-.0707,1.3838;1.9275,-.3209,-1.2579;5.0809,-2.2273,-1.3864;3.5134,-2.8383,-1.9316;3.9649,-1.1562,-2.2438;2.9882,-2.4133,1.7886;2.9072,-3.5869,.4662;4.4782,-3.003,1.0313;5.2016,.5328,-.9497;-1.2256,-1.5746,1.4893;5.7471,2.6964,-1.6438;4.3243,3.7258,-1.893;5.3015,3.9245,-.4456;3.1598,3.5185,1.0208;2.1923,3.2907,-.4278;2.2426,2.0206,.806;-1.0158,1.3573,1.1274;-1.6305,.5182,2.5496;-3.292,-2.3085,-1.7175;-2.3009,-3.1252,-.4953;-1.5269,-2.1225,-1.7121;-4.9172,-.9488,-1.4429;-5.6293,1.591,.0885;-7.8984,.6577,-.6816;-7.1865,1.6272,-1.96;-7.0904,-.1427,-2.0436; 0.4714050 0.1186878 0.1068128 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= 1092 RedAO= T EigKep= 1.20D-06 NBF= 1092 NBsUse= 1089 1.00D-06 EigRej= 7.21D-07 NBFU= 1089 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= 1196 1196 1196 1196 1196 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.640984383331 -965.698221770593 -0.057237387263 -965.698229951629 -0.000008181035 -965.698434883193 -0.000204931564 -965.698473868163 -0.000038984971 -965.698479249590 -0.000005381426 -965.698479764198 -0.000000514608 -965.698479833475 -0.000000069277 -965.698479837841 -0.000000004366 -965.698479838520 -0.000000000679 -965.698479838504 0.000000000016 -965.698479839 11 9.611202530540e+02 -5.786800668122e+03 2.090370462739e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321603134 LenY= 11320103734 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.51159 1.51575 1.51987 1.52274 1.52581 1.53676 1.53721 1.54038 1.54608 1.55261 1.56217 1.56419 1.56632 1.57443 1.58937 1.59652 1.60083 1.60745 1.61200 1.61587 1.62770 1.63047 1.63992 1.64476 1.64592 1.65773 1.66225 1.67250 1.67808 1.68675 1.68991 1.69692 1.70300 1.70493 1.71454 1.72518 1.73603 1.74270 1.75345 1.75944 1.76556 1.77286 1.79094 1.79998 1.80797 1.81502 1.82454 1.83230 1.83977 1.84532 1.85598 1.85669 1.86342 1.86754 1.87539 1.87878 1.89687 1.90105 1.90616 1.91197 1.92497 1.93238 1.94789 1.95155 1.95443 1.96382 1.97430 1.98498 1.99328 1.99626 2.00500 2.00924 2.01279 2.02899 2.03885 2.05091 2.06335 2.06862 2.07431 2.07866 2.08524 2.09680 2.10222 2.10727 2.11601 2.12069 2.12569 2.13887 2.14469 2.14933 2.15604 2.16245 2.17615 2.18804 2.18923 2.19817 2.20932 2.21565 2.21648 2.22504 2.24482 2.25558 2.25955 2.26508 2.27655 2.28612 2.29523 2.29898 2.31088 2.31242 2.32169 2.33664 2.35077 2.35697 2.36696 2.37690 2.40635 2.41199 2.42488 2.44448 2.45541 2.47299 2.47782 2.48483 2.50057 2.52155 2.53834 2.55263 2.55881 2.60141 2.61052 2.62481 2.64027 2.65063 2.67030 2.68386 2.68961 2.69611 2.70374 2.71571 2.72250 2.73900 2.76584 2.77624 2.77944 2.78403 2.79200 2.79929 2.80648 2.80903 2.81229 2.83080 2.83491 2.84630 2.86390 2.87059 2.87142 2.87497 2.88384 2.89221 2.90193 2.90796 2.91798 2.92186 2.92777 2.93439 2.94321 2.94486 2.94820 2.95245 2.95492 2.95969 2.97101 2.97674 2.97893 2.98191 2.99298 3.00699 3.01019 3.01513 3.01846 3.02437 3.02986 3.03498 3.04147 3.05313 3.05792 3.05928 3.06865 3.07593 3.08593 3.08745 3.09416 3.10507 3.10790 3.11515 3.12346 3.13033 3.14026 3.14456 3.15522 3.16542 3.17411 3.17867 3.18052 3.18637 3.19307 3.19771 3.20403 3.21488 3.22103 3.22471 3.23209 3.23393 3.24516 3.24792 3.25176 3.25527 3.26245 3.26685 3.27317 3.27871 3.28523 3.29006 3.29093 3.29668 3.30337 3.31306 3.31976 3.32639 3.33099 3.33850 3.34891 3.35373 3.36182 3.36676 3.37092 3.37649 3.37907 3.39248 3.39521 3.39820 3.41534 3.42663 3.43550 3.44676 3.45207 3.45956 3.46699 3.47987 3.50314 3.50508 3.51590 3.52146 3.53395 3.54313 3.55009 3.56055 3.57842 3.58154 3.58777 3.58986 3.59526 3.60316 3.61748 3.62100 3.63457 3.64173 3.64778 3.66768 3.67031 3.68122 3.68531 3.69057 3.70449 3.71933 3.72288 3.73061 3.73505 3.73683 3.74562 3.75802 3.76768 3.77728 3.79103 3.79947 3.81623 3.82267 3.83104 3.83829 3.85096 3.85304 3.87478 3.88299 3.90299 3.90762 3.90858 3.91244 3.92809 3.94812 3.95694 3.95942 3.96879 3.97988 3.99529 4.00259 4.01239 4.02213 4.02923 4.05590 4.06763 4.07328 4.08226 4.08813 4.11456 4.11811 4.12130 4.13087 4.15083 4.15442 4.17206 4.18850 4.19503 4.21076 4.23247 4.23477 4.24384 4.25736 4.27081 4.28038 4.29475 4.29706 4.30912 4.31396 4.31841 4.33039 4.33530 4.33925 4.33961 4.34605 4.34871 4.35446 4.35675 4.36310 4.37426 4.37877 4.38307 4.38554 4.39181 4.39962 4.40530 4.41001 4.41911 4.42164 4.42647 4.43189 4.44237 4.45016 4.45948 4.47284 4.47892 4.48712 4.48766 4.50084 4.51904 4.52666 4.53905 4.54104 4.54529 4.54749 4.55128 4.56084 4.56959 4.57648 4.58120 4.59110 4.59897 4.60739 4.62226 4.62825 4.64008 4.64856 4.65088 4.65908 4.67165 4.68882 4.69491 4.69660 4.70639 4.72418 4.74263 4.75471 4.75906 4.77370 4.77815 4.78355 4.79406 4.80862 4.82945 4.83550 4.85825 4.88336 4.89634 4.93198 4.93914 4.95213 4.98209 5.00037 5.01338 5.08739 5.11815 5.12609 5.12819 5.13184 5.18383 5.21383 5.24965 5.29681 5.31494 5.34106 5.35993 5.37185 5.39717 5.42890 5.44400 5.48430 5.49513 5.52724 5.54353 5.55817 5.56332 5.57630 5.59697 5.60516 5.61090 5.61793 5.62910 5.66359 5.69296 5.72557 5.73306 5.74897 5.75097 5.75466 5.75545 5.76065 5.77149 5.77651 5.78193 5.78781 5.80484 5.81445 5.81681 5.83047 5.84446 5.85213 5.85609 5.86311 5.89468 5.93788 5.96874 5.99928 6.02167 6.05607 6.08925 6.16740 6.22463 6.34054 6.36991 6.44876 6.59685 6.62876 6.74549 6.95407 7.07647 7.09976 7.11349 7.14696 7.15134 7.16377 7.19606 7.20141 7.21668 7.24546 7.25325 7.26193 7.27935 7.28431 7.28752 7.29511 7.29962 7.31119 7.33393 7.34107 7.35865 7.36282 7.37357 7.38927 7.40423 7.42225 7.44042 7.44975 7.45607 7.46625 7.46774 7.48007 7.49283 7.50760 7.56855 7.57525 7.58521 7.59234 7.61739 7.62573 7.64909 7.66448 7.70301 7.72166 7.72677 7.74324 7.75436 7.75656 7.77411 7.77883 7.80224 7.80930 7.83311 7.85971 7.86646 7.88682 7.92009 7.93171 7.93658 7.96346 7.99483 8.02265 8.03931 8.04147 8.05599 8.06414 8.07121 8.07254 8.08020 8.10202 8.10931 8.12575 8.13018 8.13740 8.14725 8.16679 8.20436 8.25046 8.26985 8.30862 8.32871 8.39599 8.41371 8.44532 8.45635 8.49889 8.57911 8.59919 8.62066 8.65298 8.69830 8.74375 8.75867 8.79843 9.05061 9.30899 14.41136 14.45211 14.46163 14.47458 14.48681 14.49774 14.60575 14.69267 14.70900 14.81804 14.84514 14.99031 15.05755 15.09229 15.24344 24.19121 24.20026 24.32654 24.34204 24.43770 24.43811 24.44001 24.52203 24.52785 24.53064 24.57273 24.65818 24.68992 24.76670 25.09376 25.17357 25.59686 25.73978 25.75854 50.26093 50.45251 50.52193 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 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.451621 -0.687019 -0.793285 0.434488 -0.042366 -0.089861 -0.419293 -0.452360 -0.680210 0.189270 0.510548 0.503702 -0.606811 -0.516796 -0.180546 0.335180 0.270303 -0.109469 -0.438256 -0.131880 -0.091074 -0.542761 0.150318 0.114779 0.147526 0.141422 0.159970 0.170477 0.140007 0.137806 0.124876 0.155323 0.128259 0.155092 0.156877 0.153932 0.162250 0.214551 0.201935 0.161918 0.141567 0.164188 0.173695 0.114390 0.172522 0.159032 0.158236 0.129173 -0.00000 1.4521 -1.9442 -3.1160 3.9494 -128.7674 -131.9050 -139.6666 9.8012 4.2294 -0.7062 4.6789 1.5413 -6.2203 9.8012 4.2294 -0.7062 -15.7136 -8.0124 0.2007 21.8251 -22.3033 -49.0371 -1.7156 -3.6847 -9.5065 14.3164 -10736.7408 -2356.3018 -1010.5501 -37.9950 157.9338 59.2024 -11.8917 -8.0752 7.0836 -2251.2042 -2062.6417 -574.9203 -50.4758 41.4725 34.9395 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2025-01-27T00:00:00.000 0 Single Point Allethrin_RR CONF50 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6984798 RMSD=5.617e-09 Dipole=0.5105524,1.138787,0.9256757 Quadrupole=4.4437575,-0.687147,-3.7566105,-7.661036,-0.7020076,-2.0770103 PG=C01 [X(C19H26O3)] 0 -0.1466180115 0.6665936455 -0.1621348076 0 1.0786328708 0.386145583 -2.0390905957 0 -3.6090301303 -2.3759568921 -0.7364382305 0 3.3325332423 1.7855265591 -0.3282681956 0 3.5440930326 0.3016296072 -0.3510177429 0 2.1699553038 0.853348953 0.0506346247 0 3.9080941906 2.5953216437 0.8199729881 0 3.3000679515 2.5393937642 -1.6444523629 0 4.3895440912 -0.4197324801 0.6427538345 0 1.0249181668 0.6155152127 -0.8505508838 0 4.1895443396 -1.6792735389 1.0512195759 0 -1.3542720221 0.4081382973 -0.9270870102 0 5.113567832 -2.3471005739 2.0359504455 0 3.0411647087 -2.5293183193 0.5730365163 0 -1.6039581573 -1.0775857885 -1.175014899 0 -2.5267232567 0.8793251002 -0.1022689132 0 -3.472409802 -0.0822630679 0.0498078672 0 -3.0046137079 -1.330451481 -0.6244028805 0 -2.530514263 2.2827947654 0.4011715967 0 -4.7469719964 0.0616667251 0.7410365116 0 -5.6728061481 -0.8959134038 0.9019092384 0 -6.969552523 -0.6921837035 1.6217201254 0 3.5244561393 -0.1279741545 -1.3499538097 0 1.9209254087 0.8225206726 1.1037511012 0 4.9464239326 2.8705663777 0.6070896405 0 3.3385292302 3.5196001461 0.9549703297 0 3.8924224753 2.0466170568 1.7637655492 0 2.8756800642 1.9404336108 -2.4491993557 0 2.7084922392 3.4559461189 -1.5503235738 0 4.3183810891 2.826637192 -1.9254578999 0 5.2450795998 0.1230831716 1.0379045048 0 -1.2793847478 0.9709297293 -1.8621533155 0 5.9195457456 -1.6839444524 2.3570977496 0 4.5623645893 -2.6744244706 2.9254219159 0 5.5634794994 -3.246173544 1.5987222578 0 3.4140993403 -3.4457034109 0.1012421571 0 2.4207795785 -2.8452936711 1.4200256891 0 2.4022668421 -2.0150177146 -0.1446331643 0 -0.8884028837 -1.6888063105 -0.6196414429 0 -1.5416188551 -1.367480707 -2.2241745268 0 -3.417622507 2.5228520818 0.9860358396 0 -2.4687700023 2.9853222553 -0.4383904556 0 -1.6443139172 2.4555285099 1.0192984751 0 -4.9511083774 1.0451988819 1.1594017624 0 -5.4873914141 -1.8816919313 0.4896783828 0 -7.8178586769 -0.9016194908 0.9599802483 0 -7.0580601366 -1.38479686 2.4666306924 0 -7.074641282 0.3275349413 2.0017057883