Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Allethrin_RR CONF8 water 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 scrf=(smd,Solvent=Water) 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:-.3048,-.6757,.0593;.8093,-.1575,-1.817;-4.6633,-2.2255,.3776;2.7146,1.1625,.3198;3.3379,-.0748,-.2498;1.9338,-.1455,.2945;3.1565,1.631,1.6831;2.3471,2.2933,-.6094;4.4238,-.8062,.4523;.7911,-.318,-.6177;5.7278,-.6111,.2398;-1.5368,-.8741,-.6398;6.7657,-1.4031,.9738;6.2628,.3983,-.7284;-2.2964,-2.0501,-.0558;-2.4503,.3089,-.4548;-3.6866,-.0659,-.0552;-3.7,-1.5299,.1258;-1.9555,1.6708,-.7645;-4.8265,.8185,.1318;-6.036,.4869,.5954;-7.153,1.4593,.7495;3.3998,-.0792,-1.3345;1.812,-.6167,1.2639;2.4012,2.2784,2.1322;3.3397,.8063,2.3712;4.0806,2.2075,1.6024;2.1969,1.974,-1.6384;1.4392,2.8007,-.2754;3.1502,3.0326,-.6154;4.1241,-1.5484,1.1868;-1.3405,-1.0209,-1.7043;6.3231,-2.1129,1.6723;7.3968,-1.9621,.2781;7.4343,-.7459,1.5354;6.9256,1.1019,-.2184;6.8672,-.0858,-1.5;5.4844,.9758,-1.2245;-1.8996,-2.3287,.9238;-2.2788,-2.9395,-.6849;-1.5854,1.7139,-1.7911;-1.1144,1.9347,-.1184;-2.7157,2.4384,-.6436;-4.6619,1.857,-.1395;-6.2532,-.5331,.8845;-7.4942,1.499,1.7865;-6.8684,2.4662,.4451;-8.0181,1.1542,.1561; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6710933/Gau-848829.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6710933/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Allethrin_RR CONF8 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1.3368 1.4304 1.2101 1.2146 1.498 1.5236 1.5077 1.509 1.5075 1.4857 1.0866 1.4723 1.0847 1.0915 1.0895 1.0922 1.0878 1.0923 1.0917 1.3355 1.0862 1.4978 1.4975 1.5168 1.5061 1.0924 1.0898 1.093 1.0929 1.0929 1.0931 1.0888 1.5079 1.093 1.0895 1.3523 1.4817 1.4752 1.4549 1.0921 1.0929 1.0871 1.3371 1.086 1.4889 1.0822 1.0924 1.0898 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 119.7134 118.5877 119.0864 115.5916 120.549 113.2896 122.0806 113.9995 119.1468 114.4177 115.3475 120.5715 114.564 120.3102 116.5929 114.5586 110.7008 112.6527 110.1925 107.7876 107.626 107.6947 113.3399 111.2367 109.3706 108.1117 107.1688 107.3651 124.5077 117.014 118.4783 123.3459 110.7216 125.9312 121.4221 123.3846 115.1931 110.5308 110.6978 109.8887 104.9476 111.1617 109.522 112.1536 111.0156 110.9632 108.023 108.1068 106.3405 110.4228 110.8149 113.3656 106.2109 107.7432 107.9742 104.1876 111.1573 113.735 108.5337 111.4774 107.6676 111.9063 119.5907 128.4479 108.6419 125.8614 125.4779 124.4519 126.9401 108.608 110.234 110.8183 113.096 106.5775 108.2794 107.575 127.0561 115.4987 117.4452 123.5423 120.5256 115.9321 110.8745 112.2447 110.8238 108.2479 106.1669 108.2452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.6179 178.988 141.7893 -102.3663 18.7361 -3.3881 -149.7082 141.5363 -4.7839 141.107 -2.0964 -1.2391 -144.4424 -158.6823 -37.9134 82.3788 -90.5956 30.1734 150.4655 54.461 175.23 -64.4779 23.2337 145.3018 -96.2708 -46.9477 75.1205 -166.4522 169.9105 -68.0214 50.406 -137.5831 8.6226 4.7429 150.9485 -93.7117 86.2936 -165.8166 14.1887 52.1925 -127.8022 -124.9629 54.6305 165.0918 -15.3148 18.2423 -162.1643 -179.0915 1.0774 0.9031 -178.928 -0.5274 120.422 -121.5473 179.3167 -59.7338 58.2968 122.4551 -120.1414 1.4506 -57.3856 60.0179 -178.3901 132.1345 15.4292 -106.2842 12.754 -103.9513 134.3352 -105.5552 137.7395 16.0261 -129.293 53.1818 -10.0242 172.4505 109.3879 -68.1374 168.1138 -11.8126 -73.3702 106.7034 45.0469 -134.8795 2.6021 -175.8865 179.8542 1.3656 55.6122 -62.1284 176.9847 -121.4557 120.8037 -0.0832 -173.88 6.0441 4.6159 -175.46 -176.0078 4.0317 5.7509 -174.2096 -179.6967 0.3046 0.2631 -179.7355 -121.4039 -0.2025 120.9593 58.5948 179.7962 -59.042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1760.6622867287 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= 1.30D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 5.75D-07 NBFU= 638 Berny optimization. local minimum Step number 41 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00122 0.00138 0.00175 0.00358 0.00516 0.00651 0.00787 0.00896 0.00981 0.01113 0.01139 0.01324 0.01474 0.01751 0.01766 0.01906 0.02097 0.02126 0.02218 0.02367 0.02454 0.02802 0.02905 0.02965 0.03020 0.04052 0.04447 0.04519 0.04768 0.05483 0.05590 0.05671 0.05763 0.05905 0.05930 0.06429 0.06866 0.07080 0.07137 0.07154 0.07380 0.07432 0.07487 0.07538 0.07620 0.08403 0.09183 0.09790 0.10195 0.12368 0.14639 0.14953 0.15715 0.15905 0.15952 0.15969 0.15982 0.15995 0.15999 0.16002 0.16005 0.16007 0.16008 0.16023 0.16026 0.16041 0.16049 0.16103 0.16122 0.16178 0.16338 0.16414 0.16905 0.18298 0.18859 0.21890 0.21933 0.22112 0.22605 0.23297 0.24362 0.24699 0.24873 0.25027 0.25218 0.25432 0.26366 0.28253 0.29306 0.29779 0.30221 0.30687 0.31280 0.31695 0.31849 0.32629 0.32867 0.33534 0.33727 0.34143 0.34416 0.34438 0.34470 0.34480 0.34487 0.34509 0.34524 0.34537 0.34545 0.34564 0.34588 0.34635 0.34723 0.34748 0.34820 0.34842 0.34890 0.34944 0.34982 0.35072 0.35093 0.35164 0.35302 0.35345 0.35446 0.35790 0.36332 0.37421 0.38887 0.40662 0.46604 0.55037 0.56541 0.58481 0.64197 0.92987 0.98127 -1.67850425e-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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-1.02367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001476 0.000400 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.147122e-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 1.3571 1.456 1.2192 1.2268 1.5099 1.5384 1.5168 1.5162 1.5316 1.4801 1.0836 1.4718 1.0828 1.0943 1.0907 1.0949 1.0898 1.0949 1.0946 1.3429 1.0869 1.5078 1.5064 1.5222 1.5122 1.0909 1.0924 1.0967 1.0966 1.0963 1.0964 1.09 1.5152 1.0935 1.0905 1.3618 1.4868 1.4802 1.4591 1.0954 1.0953 1.089 1.3425 1.0873 1.4961 1.0844 1.0963 1.093 1.0963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 118.8418 120.1961 118.1016 115.7042 119.767 113.1262 123.4079 113.2151 119.162 112.658 115.9869 120.9085 114.7932 119.8018 117.1917 114.2957 109.9595 112.7552 109.9527 108.0147 107.86 108.1523 112.5241 110.5767 109.3031 108.3299 108.1085 107.8601 126.7495 115.6577 117.5924 123.0373 110.6068 126.3514 120.7839 125.0484 114.1677 110.0317 110.6641 108.3717 105.2537 112.2891 110.2299 112.1608 110.6327 110.6663 108.3559 108.3728 106.4459 110.0545 110.1527 113.8121 106.3941 107.9947 108.1369 104.1628 110.6264 114.1577 108.4231 111.0135 108.3065 111.806 119.5546 128.6164 108.5918 125.8303 125.5624 124.0582 127.0912 108.8487 109.8286 110.0587 112.9183 106.4282 108.9669 108.42 126.7734 115.4179 117.8082 123.8736 119.7214 116.4048 110.6819 112.019 110.6785 108.4869 106.2989 108.4725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1.6984 177.5729 146.684 -97.4162 23.5589 -3.2082 -151.862 142.4702 -6.1835 140.0082 -3.5811 -1.0203 -144.6095 -157.3929 -36.7874 83.9889 -88.2362 32.3693 153.1455 55.3472 175.9527 -63.2711 29.8373 151.1257 -90.2806 -40.2025 81.0858 -160.3205 177.8378 -60.8738 57.7199 -135.5399 10.2837 5.417 151.2406 -140.4499 39.7807 147.1276 -32.6418 7.4187 -172.3507 -124.9736 54.2679 165.5382 -15.2203 18.7827 -161.9758 -179.7713 0.2781 -0.0059 -179.9565 0.0267 121.1378 -121.1297 179.9824 -58.9065 58.826 121.962 -121.0358 0.5919 -57.9914 59.0107 -179.3616 130.5565 14.2453 -108.211 11.2978 -105.0134 132.5303 -108.6452 135.0435 12.5873 -127.7506 53.8463 -8.9142 172.6827 112.3826 -66.0206 169.0963 -10.4339 -73.064 107.4059 45.7921 -133.7381 2.3438 -176.2823 -179.4341 1.9398 59.7251 -57.1286 -178.4333 -118.3773 124.7691 3.4643 -174.202 5.31 4.4287 -176.0592 -173.8117 5.912 7.7892 -172.4871 179.909 0.0725 0.1911 -179.6454 -120.9025 0.3135 121.5086 58.939 -179.845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0481707961 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.3047,-.6757,.0593;.8093,-.1575,-1.817;-4.6633,-2.2255,.3776;2.7146,1.1625,.3198;3.3379,-.0748,-.2498;1.9338,-.1455,.2945;3.1565,1.631,1.6831;2.3471,2.2932,-.6094;4.4238,-.8062,.4523;.7911,-.318,-.6177;5.7278,-.6111,.2398;-1.5368,-.8741,-.6398;6.7657,-1.4032,.9738;6.2628,.3983,-.7284;-2.2964,-2.05,-.0558;-2.4503,.3089,-.4548;-3.6866,-.0659,-.0552;-3.7,-1.5299,.1258;-1.9555,1.6708,-.7645;-4.8265,.8185,.1318;-6.036,.4869,.5954;-7.153,1.4593,.7495;3.3998,-.0792,-1.3345;1.812,-.6167,1.2639;2.4012,2.2784,2.1321;3.3397,.8063,2.3712;4.0806,2.2075,1.6024;2.1969,1.974,-1.6384;1.4392,2.8007,-.2754;3.1502,3.0327,-.6154;4.1241,-1.5484,1.1868;-1.3405,-1.0209,-1.7043;6.3231,-2.1129,1.6723;7.3968,-1.9621,.2781;7.4343,-.7459,1.5354;6.9256,1.1019,-.2184;6.8672,-.0858,-1.5;5.4844,.9758,-1.2245;-1.8996,-2.3287,.9238;-2.2788,-2.9395,-.6849;-1.5854,1.7139,-1.7911;-1.1144,1.9347,-.1184;-2.7157,2.4384,-.6436;-4.6619,1.857,-.1395;-6.2532,-.5331,.8845;-7.4942,1.499,1.7865;-6.8684,2.4662,.4451;-8.0181,1.1542,.1561; 0.000000 2.242777 0.000000 4.636842 6.248360 0.000000 3.544493 3.152560 8.118850 0.000000 3.704755 2.976017 8.308910 1.497951 0.000000 2.312486 2.392313 6.917762 1.523554 1.507518 0.000000 4.465146 4.578036 8.816239 1.507705 2.584261 2.564927 0.000000 4.036584 3.135153 8.398728 1.509004 2.592036 2.633517 2.519792 0.000000 4.746629 4.316846 9.197573 2.610548 1.485659 2.580976 3.010117 3.879038 0.000000 1.336822 1.210139 5.863411 2.602052 2.584685 1.472305 3.832351 3.039671 3.818358 0.000000 6.035541 5.350438 10.516637 3.497332 2.497769 3.822796 3.704256 4.537122 1.335513 5.019151 0.000000 1.430379 2.720895 3.554794 4.810707 4.955103 3.667255 5.804983 5.011715 6.060155 2.393460 7.322295 0.000000 7.166339 6.694665 11.474055 4.839600 3.874476 5.038855 4.768160 5.974456 2.472390 6.277440 1.497802 8.474324 0.000000 6.701260 5.588822 11.291058 3.777925 3.001381 4.481340 4.121168 4.351800 2.495412 5.519536 1.497506 7.903192 2.528925 0.000000 2.422522 4.040838 2.412696 5.964188 5.973588 4.652361 6.804948 6.382171 6.853152 3.584418 8.157474 1.516836 9.143268 8.927843 0.000000 2.415980 3.563373 3.466070 5.291917 5.804437 4.470793 6.144425 5.193821 7.022732 3.305399 8.258847 1.506053 9.481847 8.717823 2.397387 0.000000 3.438258 4.829571 2.409366 6.528754 7.027120 5.631808 7.261444 6.502114 8.159863 4.519851 9.434698 2.369909 10.587563 9.982927 2.422669 1.352264 0.000000 3.501662 5.098153 1.214612 6.959424 7.196492 5.803843 7.708915 7.191915 8.162460 4.710733 9.473077 2.386545 10.500724 10.183556 1.507861 2.297838 1.475174 0.000000 2.984907 3.477724 4.880315 4.821189 5.597473 4.421219 5.667852 4.350126 6.950655 3.394171 8.077622 2.582140 9.409026 8.316335 3.803018 1.481692 2.552600 3.752347 0.000000 4.762779 6.042529 3.058228 7.551280 8.221935 6.830631 8.172809 7.360995 9.397349 5.780157 10.651176 3.779216 11.833145 11.130559 3.829511 2.500054 1.454855 2.604604 3.126056 0.000000 5.872544 7.286512 3.047753 8.781008 9.428670 8.000563 9.327089 8.659729 10.540427 6.980600 11.820276 4.860192 12.946030 12.370216 4.565666 3.740653 2.499798 3.121730 4.461117 1.337123 0.000000 7.206473 8.520502 4.462537 9.881422 10.649430 9.238654 10.353117 9.632949 11.800134 8.254466 13.056052 6.238348 14.211758 13.538630 6.045725 4.988955 3.871707 4.609511 5.417648 2.490962 1.488918 0.000000 4.002804 2.636238 8.517749 2.179092 1.086553 2.192591 3.477075 2.694958 2.184015 2.715968 2.860165 5.048213 4.290695 2.965162 6.161637 5.928570 7.200947 7.392163 5.662786 8.404062 9.647832 10.866121 0.000000 2.436196 3.272323 6.730768 2.207220 2.216575 1.084708 2.652472 3.501957 2.741546 2.161433 4.047488 3.860622 5.024123 4.980916 4.546933 4.688006 5.681329 5.701830 4.851910 6.885565 7.953390 9.216597 3.092258 0.000000 4.510598 4.905450 8.559836 2.151269 3.476850 3.077440 1.091491 2.742144 4.053134 4.110357 4.795483 5.755821 5.826217 5.160419 6.752016 5.840175 6.880490 7.466780 5.266898 7.640170 8.761151 9.688414 4.309730 3.079436 0.000000 4.563195 4.987206 8.787153 2.173840 2.765061 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5.027664 4.115119 5.127179 5.161954 2.656113 2.158503 1.093007 10.642437 9.280947 9.310052 10.510340 10.894289 9.061043 8.252069 9.979964 11.774705 6.943706 14.023212 14.648135 14.968362 14.178628 13.827705 12.596991 6.956822 7.194149 5.782643 5.902569 4.337990 2.386086 3.105122 1.776629 0.000000 7.963528 9.139618 4.765720 10.697543 11.438922 10.041981 11.221425 10.361549 12.629349 8.983378 13.788519 6.873181 14.963755 14.178343 6.580182 5.700691 4.523209 5.092582 6.208942 3.227112 2.144399 1.096266 11.544112 10.076410 10.539725 11.561512 12.127446 10.199613 9.556002 11.276043 12.627653 7.351681 14.802756 15.325905 15.825895 15.071573 14.533640 13.444292 7.094728 7.105999 6.765603 7.044009 5.584195 3.470966 2.560128 1.754486 1.776452 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:-.2876,-.6501,.1969;.8313,-.1087,-1.6971;-4.6026,-2.3673,.5469;2.548,1.5154,.428;3.3146,.3202,-.0855;1.8923,.124,.4477;2.8769,2.107,1.7854;2.0843,2.5519,-.5768;4.4483,-.2943,.641;.8021,-.2113,-.4826;5.584,-.7691,.1042;-1.4935,-.9817,-.5485;6.6547,-1.3757,.9754;5.9179,-.7562,-1.3647;-2.2251,-2.1322,.1284;-2.4674,.175,-.5299;-3.7058,-.213,-.1171;-3.6581,-1.6508,.2316;-2.0157,1.5212,-.9706;-4.8913,.6355,-.0583;-6.0895,.3082,.4513;-7.2646,1.2338,.4797;3.3646,.2773,-1.1671;1.789,-.3154,1.4319;2.0169,2.6653,2.1679;3.1419,1.3486,2.5232;3.7166,2.8039,1.6958;1.8868,2.1223,-1.5587;1.1718,3.0456,-.2271;2.8582,3.3177,-.6899;4.3335,-.3646,1.7196;-1.2091,-1.2189,-1.5747;6.3792,-1.368,2.0324;6.8537,-2.4123,.6778;7.6006,-.8328,.8607;6.8512,-.2062,-1.5333;6.0922,-1.7782,-1.7214;5.1448,-.3065,-1.9879;-1.8404,-2.2915,1.1395;-2.1681,-3.0773,-.4126;-1.6721,1.4761,-2.0096;-1.1556,1.8429,-.3735;-2.7944,2.2779,-.8878;-4.7713,1.6342,-.4711;-6.2418,-.6777,.8763;-7.6033,1.398,1.5093;-7.0331,2.2037,.0321;-8.1144,.7971,-.0578; 0.6712761 0.1004639 0.0944045 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= 633 633 633 633 633 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= 1.86D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.04D-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= 635 634 634 634 635 MxSgAt= 48 MxSgA2= 48. 1 1.67501071e+00 1.68138497e+00 6.15845677e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 -0.001152390 -0.002496369 0.011571031 0.000376698 0.002752013 -0.015910756 -0.014262720 -0.011227530 0.003526225 0.001108039 0.007253046 0.000874665 0.005761000 -0.003373504 -0.004397876 -0.006139391 -0.005745308 0.002690226 0.000853650 0.001313958 0.004486368 -0.000505883 0.003088895 -0.002748441 -0.001715438 -0.002296107 0.000699140 0.009910856 0.000802645 0.007092216 0.001097695 -0.000392590 -0.000009948 -0.007866488 -0.001820155 -0.005552642 0.001914867 -0.002106133 0.002058529 0.000425552 0.002950800 -0.002683599 0.002214431 -0.005411945 -0.000167801 0.004381816 0.003812674 -0.002715529 -0.005866999 0.000190059 0.001715709 0.009529806 0.007677837 -0.001627148 0.000146246 0.003702551 -0.000211427 0.002728291 0.001462992 -0.001454897 -0.003160644 -0.001608752 0.001462206 -0.001900097 0.001971267 0.000318779 -0.001212297 0.000278027 0.000162739 -0.001100715 0.000076962 -0.001144974 -0.001863016 0.001292462 0.000314434 0.000317598 -0.001405510 0.000347619 0.001718171 0.000926308 -0.000639510 -0.001084450 -0.002259509 -0.001019392 -0.001678785 0.000453188 0.001071581 0.001895782 0.001047271 0.000475899 -0.000671571 -0.000394990 0.000807508 0.002072081 0.000699191 0.000706755 -0.001029318 -0.001198007 0.001159264 0.001324598 -0.000931257 -0.001920172 0.001372902 0.001826598 0.000979350 0.001401603 0.001221313 0.001519953 0.001340911 -0.001511287 -0.001341646 -0.001342890 0.000580419 -0.000344389 0.000414677 0.000928128 0.000631124 -0.000919212 -0.000876119 -0.000472103 0.001267151 -0.000746316 -0.001807634 0.002153685 -0.001204389 0.000889364 -0.001536318 0.000625620 0.000353644 0.000352951 0.000830737 -0.000310911 0.000888175 -0.001752450 0.000157883 -0.000785455 -0.000109625 0.002541806 0.000856811 0.002014431 -0.000738104 -0.002031964 -0.000911541 -0.001395117 0.015910756 0.003424551 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.646546200944 -965.646548237405 -0.000002036462 -965.646548256712 -0.000000019307 -965.646548263043 -0.000000006331 -965.646548264304 -0.000000001261 -965.646548264399 -0.000000000095 -965.646548264541 -0.000000000141 -965.646548265 7 9.613291762450e+02 -5.750029404177e+03 2.071755779585e+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) PT143475.400S 2025-01-27T16:31:35.000 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 0.157587 -0.354806 -0.416327 0.443329 0.263580 0.042224 -0.550675 -0.654734 -0.545849 -0.330585 0.417579 -0.570286 -0.635149 -0.810944 -0.632645 0.879077 0.794264 -0.268899 -0.703554 -0.089242 -0.236696 -0.700244 0.183217 0.189573 0.163434 0.157397 0.155685 0.161529 0.163443 0.164237 0.140429 0.245119 0.150806 0.158337 0.156926 0.162597 0.165188 0.154871 0.234685 0.221521 0.196077 0.194831 0.174293 0.160822 0.169038 0.163508 0.149911 0.165519 -0.00000 -19.17654 -19.12205 -19.12167 -10.31414 -10.27020 -10.24363 -10.20925 -10.19886 -10.19144 -10.18722 -10.18373 -10.17821 -10.17627 -10.17571 -10.17316 -10.16849 -10.16086 -10.15978 -10.15654 -10.15551 -10.15498 -10.15494 -1.11460 -1.05197 -1.03096 -0.88516 -0.87280 -0.80647 -0.80260 -0.76494 -0.74662 -0.73320 -0.70929 -0.68992 -0.68616 -0.67956 -0.67101 -0.63148 -0.58507 -0.57794 -0.55589 -0.55431 -0.53584 -0.52512 -0.50181 -0.49111 -0.48355 -0.47631 -0.46876 -0.45543 -0.44998 -0.44014 -0.43521 -0.42991 -0.42524 -0.42175 -0.42001 -0.41217 -0.40864 -0.40330 -0.39804 -0.39598 -0.38890 -0.38215 -0.37990 -0.37836 -0.37511 -0.36920 -0.36726 -0.36296 -0.36099 -0.35408 -0.35138 -0.32791 -0.31968 -0.31596 -0.31429 -0.29624 -0.28067 -0.26413 -0.23482 -0.22732 -0.06453 -0.01888 -0.01539 0.00533 0.01311 0.01494 0.02041 0.02386 0.02459 0.03226 0.03651 0.04079 0.04339 0.04710 0.04916 0.05360 0.05451 0.05564 0.05828 0.06229 0.06326 0.06739 0.07123 0.07527 0.07987 0.08108 0.08574 0.08625 0.08751 0.09254 0.09436 0.09912 0.10212 0.10337 0.10620 0.11005 0.11607 0.11831 0.12025 0.12355 0.12734 0.13049 0.13352 0.13732 0.13946 0.14172 0.14457 0.14587 0.14926 0.15247 0.15536 0.15729 0.16012 0.16637 0.16759 0.17429 0.17594 0.17808 0.18178 0.18517 0.18705 0.18929 0.19407 0.19521 0.19831 0.20065 0.20188 0.20553 0.21057 0.21358 0.21436 0.21732 0.22029 0.22255 0.22358 0.22501 0.23208 0.23340 0.23373 0.23534 0.23835 0.23910 0.24125 0.24427 0.24709 0.24912 0.25187 0.25483 0.25706 0.25906 0.25973 0.26732 0.26854 0.27046 0.27223 0.27685 0.27946 0.28109 0.28466 0.28758 0.29152 0.29340 0.29621 0.29994 0.30139 0.30397 0.30674 0.31170 0.31775 0.31861 0.31872 0.32509 0.32722 0.32887 0.33100 0.34073 0.34809 0.34857 0.35429 0.36245 0.36655 0.37057 0.37697 0.38030 0.38627 0.39334 0.39895 0.40224 0.40849 0.41019 0.42027 0.42223 0.42657 0.43250 0.43706 0.44253 0.44370 0.45320 0.45979 0.46140 0.46440 0.47341 0.47887 0.48500 0.49049 0.49956 0.50181 0.51312 0.52586 0.52766 0.53954 0.54239 0.54451 0.55244 0.55539 0.56672 0.57375 0.57788 0.58036 0.58994 0.59367 0.59882 0.60558 0.61237 0.61648 0.61987 0.62106 0.62530 0.62840 0.63112 0.63528 0.64113 0.64336 0.64791 0.65173 0.66219 0.66319 0.66619 0.67172 0.67376 0.67611 0.68006 0.68690 0.68964 0.69621 0.69753 0.70325 0.70581 0.70829 0.71204 0.71471 0.72156 0.72511 0.73063 0.73230 0.73798 0.74189 0.74404 0.74562 0.75236 0.75522 0.76152 0.76215 0.76612 0.77120 0.77750 0.78612 0.79546 0.80513 0.80654 0.81582 0.81890 0.82659 0.83868 0.84323 0.85314 0.86808 0.87769 0.88098 0.88641 0.89569 0.90652 0.91678 0.92329 0.93358 0.94345 0.94877 0.95980 0.96834 0.97444 0.98280 0.99656 1.00682 1.01153 1.02552 1.04232 1.05483 1.06514 1.07248 1.08624 1.09162 1.09773 1.10041 1.10944 1.11393 1.11989 1.14547 1.14972 1.16182 1.17133 1.18180 1.18434 1.20624 1.20809 1.23916 1.25020 1.25600 1.25967 1.27879 1.28131 1.31246 1.32280 1.33156 1.35134 1.35988 1.37279 1.37735 1.38686 1.39926 1.40431 1.40658 1.41811 1.42595 1.43693 1.45527 1.45837 1.46452 1.46852 1.46881 1.46992 1.47377 1.47962 1.48461 1.50488 1.50687 1.51794 1.51926 1.52342 1.53039 1.53649 1.54900 1.56229 1.56573 1.56765 1.57146 1.57735 1.58211 1.58650 1.58876 1.59314 1.59847 1.60354 1.61005 1.61998 1.62614 1.63162 1.63920 1.65340 1.65785 1.66426 1.67013 1.67671 1.67944 1.68813 1.69592 1.69660 1.70273 1.70814 1.71630 1.72169 1.73258 1.73639 1.74604 1.75044 1.75991 1.76525 1.77128 1.77976 1.78061 1.78760 1.80037 1.80065 1.80516 1.82097 1.82318 1.84112 1.84436 1.85690 1.86420 1.87697 1.88889 1.89580 1.90371 1.90570 1.92431 1.92904 1.93859 1.95047 1.96699 1.97136 1.98604 2.00691 2.01413 2.02508 2.03227 2.04633 2.04955 2.05243 2.05504 2.06385 2.07121 2.08785 2.09653 2.10235 2.10930 2.11894 2.12742 2.14179 2.14700 2.15031 2.16911 2.17327 2.18092 2.18650 2.18996 2.20201 2.22086 2.24183 2.24815 2.26400 2.28590 2.29449 2.31761 2.32682 2.33387 2.35050 2.35823 2.36433 2.37190 2.39425 2.41076 2.41195 2.42486 2.43080 2.44252 2.45225 2.45480 2.47532 2.47780 2.48360 2.49942 2.50942 2.51336 2.51662 2.52427 2.52756 2.53265 2.54299 2.54494 2.55147 2.55392 2.55934 2.56829 2.57280 2.58161 2.58378 2.58743 2.59789 2.60247 2.61806 2.62609 2.63089 2.64133 2.66066 2.66412 2.66973 2.67962 2.68697 2.69535 2.71098 2.71840 2.73169 2.74139 2.75179 2.75869 2.76993 2.77749 2.79097 2.80454 2.80893 2.82188 2.83642 2.84470 2.85004 2.85831 2.87164 2.87613 2.88543 2.89275 2.90073 2.91644 2.92823 2.93263 2.94019 2.95294 2.96499 2.97392 2.97692 2.98374 3.00155 3.02035 3.04809 3.05542 3.06433 3.07418 3.08064 3.09125 3.10865 3.11463 3.13602 3.15528 3.16295 3.18627 3.19647 3.21670 3.23571 3.24433 3.25136 3.27172 3.29549 3.31521 3.34030 3.34605 3.36391 3.36880 3.45321 3.48285 3.54484 3.58001 3.58108 3.61764 3.65819 3.66431 3.68267 3.70379 3.76001 3.76925 3.79335 3.80310 3.80999 3.81591 3.83144 3.83610 3.84232 3.84657 3.84978 3.85620 3.85891 3.87228 3.92617 3.95530 4.05037 4.10547 4.15477 4.16930 4.22923 4.26453 4.28121 4.31274 4.32244 4.40652 4.51226 4.55907 4.57079 4.59814 5.06262 5.09911 5.13837 5.21635 5.28846 5.38608 5.66175 5.72871 5.90788 23.62943 23.69696 23.80598 23.81191 23.83325 23.86167 23.87927 23.89544 23.92247 23.94186 23.96657 23.97701 23.99658 23.99813 24.00401 24.01917 24.14500 24.24005 24.24920 49.93163 50.01327 50.02349 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 0.123357 -0.341298 -0.422088 0.286947 0.569612 -0.156018 -0.560176 -0.608751 -0.183494 -0.399772 0.145629 -0.454671 -0.643520 -0.776894 -0.673344 0.856373 0.803815 -0.263548 -0.728230 -0.143999 -0.226388 -0.705412 0.168816 0.194011 0.164536 0.153611 0.160610 0.157622 0.159383 0.163544 0.139587 0.244625 0.150858 0.158317 0.160242 0.164310 0.163161 0.151790 0.235740 0.222790 0.201678 0.195646 0.174948 0.163052 0.170118 0.164710 0.151542 0.166621 -0.00000 1.56235985e+00 1.67728480e+00 3.13196105e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9711 4.2632 0.7961 5.8804 -136.8906 -135.6942 -137.1048 -21.0519 7.8853 2.1701 -0.3274 0.8690 -0.5416 -21.0519 7.8853 2.1701 114.4976 21.9710 12.2667 37.6693 101.8631 -16.0510 3.8289 -3.4166 -13.8647 -9.5272 -12962.0418 -1700.8213 -787.1634 -694.0288 -82.9130 -118.8601 27.4570 15.1664 -10.5923 -2730.0455 -2384.4592 -407.5546 54.8507 40.5625 1.9244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6465483 7.876E-9 4.587E-6 -0.4905056,0.3485474,0.1419582,-16.3438254,3.5504012,1.5317834 C01 [X(C19H26O3)] 1.5665227 1.6058011 0.5654678 0.000010172 0.000010062 0.000014675 -0.000000349 0.000000142 0.000013803 0.000005631 0.000006420 -0.000004673 0.000002056 0.000006921 0.000002914 -0.000001422 -0.000005089 -0.000000730 0.000000415 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0.000000974 -0.000000531 -0.000001314 -0.000000438 -0.000000403 -0.000001298 -0.000000349 -0.000001125 -0.000001212 -0.000000938 0.000003238 -0.000001156 0.000001172 0.000002589 -0.000002087 -0.000000701 0.000002628 -0.000000930 -0.000000408 -0.000000567 -0.000001941 0.000000973 -0.000000383 -0.000001142 0.000000938 0.000002197 0.000001214 -0.000000148 -0.000000415 0.000001345 0.000001001 0.000000726 0.000000064 -0.000000778 -0.000000394 0.000002186 -0.000000025 -0.000001293 -0.000001251 -0.000000416 -0.000001184 0.000000905 -0.000000668 -0.000001034 0.000002193 -0.000000263 -0.000000375 0.000000946 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:-.1896,-.6135,.1114;.9496,.1888,-1.6748;-4.5151,-2.3389,.1722;2.6529,1.4801,.6773;3.4192,.367,.0037;1.9911,.104,.4904;2.9714,1.868,2.1087;2.2033,2.6531,-.1716;4.5433,-.3521,.644;.9084,-.0876,-.488;5.682,-.751,.0544;-1.3898,-.8274,-.6846;6.7417,-1.4829,.8384;6.03,-.5285,-1.3944;-2.1328,-2.0592,-.187;-2.3588,.32,-.508;-3.6028,-.1164,-.1664;-3.5646,-1.5896,-.0282;-1.8971,1.7131,-.746;-4.7851,.7215,.0036;-5.9895,.3309,.4502;-7.1608,1.2494,.6013;3.4793,.4801,-1.0724;1.8765,-.472,1.4001;2.1102,2.3702,2.56;3.2261,1.0098,2.7317;3.815,2.5658,2.1278;2.0134,2.3707,-1.207;1.2897,3.0965,.2375;2.9815,3.4229,-.1663;4.4179,-.5765,1.7001;-1.0967,-.9158,-1.7317;6.4562,-1.626,1.8831;6.939,-2.4669,.3963;7.691,-.9345,.8116;6.9672,.0348,-1.4736;6.2033,-1.4894,-1.8931;5.2648,.0107,-1.953;-1.7585,-2.3648,.7939;-2.0746,-2.9168,-.8581;-1.5438,1.8162,-1.7777;-1.0414,1.9406,-.1013;-2.6734,2.4544,-.5619;-4.6569,1.7685,-.2599;-6.1501,-.7051,.7272;-7.5086,1.2654,1.6408;-6.9209,2.2723,.3003;-8.0073,.8995,-.001; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Allethrin_RR CONF8 water 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 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:-.1896,-.6135,.1114;.9496,.1888,-1.6748;-4.5151,-2.3389,.1722;2.6529,1.4801,.6773;3.4192,.367,.0037;1.9911,.104,.4904;2.9714,1.868,2.1087;2.2033,2.6531,-.1716;4.5433,-.3521,.644;.9084,-.0876,-.488;5.682,-.751,.0544;-1.3898,-.8274,-.6846;6.7417,-1.4829,.8384;6.03,-.5285,-1.3944;-2.1328,-2.0592,-.187;-2.3588,.32,-.508;-3.6028,-.1164,-.1664;-3.5646,-1.5896,-.0282;-1.8971,1.7131,-.746;-4.7851,.7215,.0036;-5.9895,.3309,.4502;-7.1608,1.2493,.6013;3.4793,.4801,-1.0724;1.8765,-.472,1.4001;2.1102,2.3702,2.56;3.2261,1.0098,2.7317;3.815,2.5658,2.1278;2.0134,2.3707,-1.207;1.2897,3.0965,.2375;2.9815,3.4229,-.1663;4.4179,-.5765,1.7001;-1.0967,-.9158,-1.7317;6.4562,-1.626,1.8831;6.939,-2.4669,.3963;7.691,-.9345,.8116;6.9672,.0348,-1.4736;6.2033,-1.4894,-1.8931;5.2648,.0107,-1.953;-1.7585,-2.3648,.7939;-2.0746,-2.9168,-.8581;-1.5438,1.8162,-1.7777;-1.0414,1.9406,-.1013;-2.6734,2.4544,-.5619;-4.6569,1.7685,-.2599;-6.1501,-.7051,.7272;-7.5086,1.2654,1.6408;-6.9209,2.2723,.3003;-8.0073,.8995,-.001; Optimization Allethrin_RR CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1.3571 1.456 1.2192 1.2268 1.5099 1.5384 1.5168 1.5162 1.5316 1.4801 1.0836 1.4718 1.0828 1.0943 1.0907 1.0949 1.0898 1.0949 1.0946 1.3429 1.0869 1.5078 1.5064 1.5222 1.5122 1.0909 1.0924 1.0967 1.0966 1.0963 1.0964 1.09 1.5152 1.0935 1.0905 1.3618 1.4868 1.4802 1.4591 1.0954 1.0953 1.089 1.3425 1.0873 1.4961 1.0844 1.0963 1.093 1.0963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 118.8418 120.1961 118.1016 115.7042 119.767 113.1262 123.4079 113.2151 119.162 112.658 115.9869 120.9085 114.7932 119.8018 117.1917 114.2957 109.9595 112.7552 109.9527 108.0147 107.86 108.1523 112.5241 110.5767 109.3031 108.3299 108.1085 107.8601 126.7495 115.6577 117.5924 123.0373 110.6068 126.3514 120.7839 125.0484 114.1677 110.0317 110.6641 108.3717 105.2537 112.2891 110.2299 112.1608 110.6327 110.6663 108.3559 108.3728 106.4459 110.0545 110.1527 113.8121 106.3941 107.9947 108.1369 104.1628 110.6264 114.1577 108.4231 111.0135 108.3065 111.806 119.5546 128.6164 108.5918 125.8303 125.5624 124.0582 127.0912 108.8487 109.8286 110.0587 112.9183 106.4282 108.9669 108.42 126.7734 115.4179 117.8082 123.8736 119.7214 116.4048 110.6819 112.019 110.6785 108.4869 106.2989 108.4725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -1.6984 177.5729 146.684 -97.4162 23.5589 -3.2082 -151.862 142.4702 -6.1835 140.0082 -3.5811 -1.0203 -144.6095 -157.3929 -36.7874 83.9889 -88.2362 32.3693 153.1455 55.3472 175.9527 -63.2711 29.8373 151.1257 -90.2806 -40.2025 81.0858 -160.3205 177.8378 -60.8738 57.7199 -135.5399 10.2837 5.417 151.2406 -140.4499 39.7807 147.1276 -32.6418 7.4187 -172.3507 -124.9736 54.2679 165.5382 -15.2203 18.7827 -161.9758 -179.7713 0.2781 -0.0059 -179.9565 0.0267 121.1378 -121.1297 179.9824 -58.9065 58.826 121.962 -121.0358 0.5919 -57.9914 59.0107 -179.3616 130.5565 14.2453 -108.211 11.2978 -105.0134 132.5303 -108.6452 135.0435 12.5873 -127.7506 53.8463 -8.9142 172.6827 112.3826 -66.0206 169.0963 -10.4339 -73.064 107.4059 45.7921 -133.7381 2.3438 -176.2823 -179.4341 1.9398 59.7251 -57.1286 -178.4333 -118.3773 124.7691 3.4643 -174.202 5.31 4.4287 -176.0592 -173.8117 5.912 7.7892 -172.4871 179.909 0.0725 0.1911 -179.6454 -120.9025 0.3135 121.5086 58.939 -179.845 -58.6499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00114 0.00119 0.00143 0.00163 0.00172 0.00212 0.00229 0.00268 0.00297 0.00580 0.00836 0.01349 0.01452 0.01488 0.01796 0.01878 0.01880 0.01929 0.01993 0.02129 0.02369 0.02437 0.02495 0.02786 0.02940 0.02966 0.03450 0.03689 0.03963 0.04356 0.04413 0.04546 0.04613 0.04641 0.05243 0.05397 0.05432 0.05472 0.05552 0.05605 0.05638 0.05743 0.05859 0.06095 0.06254 0.06294 0.06662 0.06680 0.08790 0.09515 0.11192 0.11835 0.11885 0.11992 0.12020 0.12096 0.12136 0.12364 0.12839 0.12922 0.13416 0.13650 0.13925 0.13952 0.14011 0.14078 0.14220 0.14376 0.14515 0.14582 0.14750 0.15384 0.15415 0.15617 0.16535 0.17008 0.17560 0.17769 0.18448 0.18659 0.19577 0.20262 0.20556 0.21067 0.21633 0.22579 0.23365 0.24238 0.25174 0.25375 0.25971 0.27598 0.27920 0.28903 0.29883 0.31589 0.31613 0.31791 0.31871 0.32077 0.32135 0.32314 0.32426 0.32464 0.32814 0.32856 0.32899 0.33167 0.33219 0.33303 0.33359 0.33509 0.33534 0.33646 0.33936 0.34045 0.34110 0.34146 0.34317 0.34371 0.34670 0.34717 0.34753 0.34869 0.35097 0.35203 0.35422 0.35656 0.36459 0.38250 0.41121 0.45182 0.52359 0.59331 0.60500 0.73896 0.78181 Angle between quadratic step and forces= 76.93 degrees. 1 2 0.00087921 0.00000026 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 2.56448 2.75140 2.30398 2.31833 2.85339 2.90707 2.86642 2.86515 2.89426 2.79700 2.04779 2.78133 2.04618 2.06794 2.06115 2.06912 2.05952 2.06906 2.06847 2.53769 2.05400 2.84934 2.84677 2.87646 2.85766 2.06157 2.06433 2.07239 2.07225 2.07178 2.07189 2.05989 2.86329 2.06638 2.06078 2.57339 2.80959 2.79713 2.75726 2.06993 2.06988 2.05797 2.53705 2.05471 2.82722 2.04928 2.07168 2.06548 2.07164 2.07418 2.09782 2.06126 2.01942 2.09033 1.97443 2.15387 1.97598 2.07977 1.96625 2.02435 2.11025 2.00352 2.09094 2.04538 1.99484 1.91915 1.96795 1.91904 1.88521 1.88251 1.88761 1.96392 1.92993 1.90770 1.89071 1.88685 1.88251 2.21220 2.01861 2.05237 2.14741 1.93045 2.20525 2.10808 2.18251 1.99260 1.92042 1.93145 1.89144 1.83702 1.95981 1.92387 1.95757 1.93090 1.93149 1.89117 1.89146 1.85783 1.92081 1.92253 1.98640 1.85693 1.88486 1.88735 1.81798 1.93079 1.99243 1.89234 1.93755 1.89031 1.95138 2.08662 2.24478 1.89528 2.19615 2.19148 2.16522 2.21816 1.89977 1.91687 1.92089 1.97080 1.85752 1.90183 1.89229 2.21261 2.01442 2.05614 2.16200 2.08953 2.03165 1.93176 1.95510 1.93170 1.89345 1.85527 1.89320 -0.02964 3.09923 2.56012 -1.70023 0.41118 -0.05599 -2.65049 2.48657 -0.10792 2.44360 -0.06250 -0.01781 -2.52391 -2.74702 -0.64206 1.46588 -1.54001 0.56495 2.67289 0.96599 3.07095 -1.10429 0.52076 2.63764 -1.57569 -0.70167 1.41521 -2.79812 3.10386 -1.06245 1.00740 -2.36562 0.17948 0.09454 2.63965 -2.45131 0.69431 2.56786 -0.56971 0.12948 -3.00809 -2.18120 0.94715 2.88919 -0.26564 0.32782 -2.82701 -3.13760 0.00485 -0.00010 -3.14083 0.00047 2.11425 -2.11411 3.14129 -1.02811 1.02671 2.12864 -2.11247 0.01033 -1.01214 1.02993 -3.13045 2.27864 0.24863 -1.88864 0.19718 -1.83283 2.31309 -1.89622 2.35695 0.21969 -2.22967 0.93979 -0.15558 3.01388 1.96145 -1.15228 2.95129 -0.18211 -1.27521 1.87459 0.79922 -2.33417 0.04091 -3.07671 -3.13172 0.03386 1.04240 -0.99708 -3.11425 -2.06607 2.17763 0.06046 -3.04040 0.09268 0.07730 -3.07281 -3.03359 0.10318 0.13595 -3.01047 3.14000 0.00126 0.00334 -3.13540 -2.11015 0.00547 2.12073 1.02868 -3.13889 -1.02363 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 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2.06115 2.06912 2.05951 2.06906 2.06847 2.53768 2.05400 2.84934 2.84675 2.87643 2.85761 2.06155 2.06433 2.07239 2.07224 2.07179 2.07188 2.05989 2.86330 2.06638 2.06078 2.57340 2.80959 2.79716 2.75724 2.06993 2.06989 2.05797 2.53706 2.05471 2.82721 2.04928 2.07168 2.06548 2.07164 2.07420 2.09787 2.06127 2.01938 2.09034 1.97441 2.15391 1.97596 2.07970 1.96629 2.02436 2.11032 2.00348 2.09094 2.04532 1.99485 1.91915 1.96797 1.91905 1.88521 1.88249 1.88760 1.96394 1.92992 1.90771 1.89070 1.88684 1.88250 2.21219 2.01859 2.05239 2.14742 1.93043 2.20525 2.10808 2.18249 1.99261 1.92042 1.93132 1.89141 1.83706 1.95989 1.92393 1.95758 1.93090 1.93150 1.89116 1.89146 1.85783 1.92081 1.92255 1.98639 1.85692 1.88484 1.88735 1.81799 1.93082 1.99243 1.89233 1.93755 1.89029 1.95140 2.08652 2.24486 1.89527 2.19618 2.19147 2.16523 2.21816 1.89977 1.91686 1.92086 1.97086 1.85751 1.90182 1.89229 2.21264 2.01443 2.05611 2.16199 2.08953 2.03166 1.93177 1.95510 1.93171 1.89344 1.85526 1.89320 -0.02947 3.09943 2.55969 -1.70069 0.41068 -0.05598 -2.65052 2.48666 -0.10788 2.44355 -0.06263 -0.01778 -2.52396 -2.74624 -0.64127 1.46668 -1.53924 0.56573 2.67368 0.96670 3.07167 -1.10356 0.52062 2.63750 -1.57585 -0.70181 1.41507 -2.79827 3.10380 -1.06251 1.00734 -2.36547 0.17957 0.09466 2.63970 -2.45098 0.69471 2.56821 -0.56929 0.12985 -3.00765 -2.18159 0.94679 2.88877 -0.26604 0.32749 -2.82732 -3.13753 0.00501 -0.00010 -3.14075 0.00005 2.11382 -2.11454 3.14079 -1.02862 1.02620 2.12778 -2.11333 0.00950 -1.01293 1.02915 -3.13120 2.27827 0.24825 -1.88900 0.19696 -1.83307 2.31286 -1.89658 2.35659 0.21933 -2.22939 0.94003 -0.15535 3.01407 1.96182 -1.15195 2.95145 -0.18194 -1.27502 1.87478 0.79938 -2.33401 0.04078 -3.07691 -3.13180 0.03370 1.04201 -0.99742 -3.11462 -2.06651 2.17724 0.06005 -3.04042 0.09265 0.07734 -3.07277 -3.03429 0.10249 0.13516 -3.01125 3.13999 0.00123 0.00332 -3.13544 -2.11013 0.00548 2.12074 1.02871 -3.13886 -1.02360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.003385 0.000879 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.950622e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1751.3296151689 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 -0.0473128172 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.265432 0.000000 4.657311 6.297922 0.000000 3.575374 3.178201 8.137584 0.000000 3.741218 2.991336 8.384739 1.509948 0.000000 2.326761 2.404169 6.956960 1.538358 1.531575 0.000000 4.487636 4.606744 8.803156 1.516846 2.623869 2.586798 0.000000 4.059208 3.147079 8.377106 1.516174 2.595276 2.642215 2.531035 0.000000 4.769972 4.310948 9.285742 2.632812 1.480107 2.597243 3.089548 3.895148 0.000000 1.357063 1.219216 5.909216 2.618945 2.598587 1.471819 3.850094 3.047677 3.816300 0.000000 5.873480 5.125287 10.320653 3.813269 2.524386 3.813671 4.292663 4.872367 1.342889 4.849881 0.000000 1.455976 2.736071 3.575774 4.850042 5.002708 3.698442 5.838473 5.028716 6.098607 2.422345 7.110689 0.000000 7.023382 6.531427 11.308984 5.052081 3.893306 5.020777 5.201702 6.222827 2.479804 6.142808 1.507804 8.298853 0.000000 6.399842 5.138418 10.813444 4.441913 3.093935 4.501701 5.231596 5.124519 2.529072 5.219803 1.506445 7.459639 2.530362 0.000000 2.440310 4.094905 2.425463 6.014711 6.061979 4.705806 6.837118 6.403790 6.940819 3.636869 7.927160 1.522156 8.952112 8.392324 0.000000 2.441429 3.510623 3.490228 5.279052 5.800864 4.468228 6.136333 5.135188 7.029833 3.292621 8.131292 1.512207 9.374615 8.478075 2.411413 0.000000 3.460314 4.805447 2.426159 6.511086 7.040656 5.636562 7.234194 6.432831 8.189680 4.522697 9.309007 2.381414 10.482615 9.719416 2.436357 1.361782 0.000000 3.516051 5.123654 1.226806 6.969800 7.252772 5.831160 7.696784 7.161734 8.229280 4.740787 9.284853 2.396116 10.343210 9.749227 1.515185 2.308822 1.480176 0.000000 3.010604 3.360044 4.910708 4.773169 5.535136 4.385880 5.645875 4.245897 6.904831 3.343634 8.009697 2.591374 9.346367 8.263416 3.820779 1.486769 2.567512 3.768747 0.000000 4.786665 5.998963 3.076821 7.506900 8.211979 6.821626 8.118440 7.252620 9.411805 5.771670 10.570259 3.794819 11.765364 10.976451 3.847540 2.511898 1.459080 2.613799 3.144128 0.000000 5.885993 7.258540 3.062468 8.721413 9.419350 7.983855 9.241765 8.538238 10.556690 6.973949 11.728164 4.877125 12.865612 12.190482 4.581830 3.754948 2.505341 3.130122 4.482001 1.342549 0.000000 7.232373 8.490211 4.478712 9.816706 10.633541 9.223895 10.262343 9.500261 11.813230 8.251405 13.009109 6.266630 14.170428 13.458802 6.070361 5.015261 3.887716 4.624829 5.453093 2.505948 1.496099 0.000000 4.007320 2.616747 8.567786 2.178118 1.083645 2.190600 3.507619 2.676082 2.184162 2.696929 2.763458 5.056538 4.259991 2.761642 6.223171 5.867583 7.164683 7.415569 5.525692 8.337684 9.591598 10.798384 0.000000 2.439177 3.278847 6.770957 2.221711 2.243615 1.082790 2.678934 3.513358 2.774493 2.156409 4.046020 3.891154 5.000750 5.006321 4.594848 4.712356 5.709899 5.735378 4.860142 6.910271 7.963726 9.234396 3.096543 0.000000 4.493008 4.902974 8.471817 2.152105 3.501603 3.071314 1.094307 2.747873 4.123364 4.095804 5.364499 5.744761 6.265870 6.277272 6.720793 5.795541 6.801089 7.387985 5.236472 7.536504 8.614801 9.541699 4.317548 3.078676 0.000000 4.600830 5.027273 8.814207 2.184112 2.809357 2.714573 1.090716 3.489417 2.819265 4.116118 4.037314 6.029306 4.707182 5.220381 6.830441 6.493266 7.503359 7.777325 6.231898 8.467856 9.518005 10.605788 3.849093 2.406269 1.767887 0.000000 5.496402 5.321687 9.862581 2.152487 3.082736 3.473908 1.094931 2.809381 3.353548 4.725594 4.334284 6.820066 5.159460 5.185218 7.881953 7.078639 8.214670 8.739212 6.450937 9.048502 10.194922 11.159333 3.834568 3.676338 1.769557 1.769933 0.000000 3.936544 2.472006 8.167165 2.180032 2.730714 2.831827 3.487690 1.089850 4.152144 2.789373 4.979402 4.699149 6.433569 4.957153 6.152606 4.879534 6.229687 6.941652 3.992100 7.099599 8.423286 9.417637 2.396122 3.859568 3.768245 4.340025 3.795374 0.000000 3.995987 3.496719 7.952514 2.159741 3.469826 3.083924 2.799712 1.094899 4.758587 3.287831 5.841997 4.840112 7.145375 6.186587 6.202792 4.645013 5.866999 6.752315 3.610668 6.526728 7.789685 8.657608 3.654562 3.798685 2.568021 3.784819 3.198764 1.771192 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0.6712761 0.1004639 0.0944045 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= 1.86D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.04D-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= 635 634 634 634 635 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.646548264464 -965.646548264 1 9.613291741869e+02 -5.750029402539e+03 2.071755780005e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15012 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= 720000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 3.50D+02 9.95D+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= 4.59D+01 1.30D+00. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.59D-01 6.32D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.63D-03 3.78D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 4.06D-06 1.32D-04. 110 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 6.50D-09 6.84D-06. 37 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 8.25D-12 2.80D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 9.76D-15 8.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 870 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 357.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.198 3.426 319.716 -43.767 -10.253 288.677 446.753 14.296 315.577 -50.569 -11.498 296.843 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37110.400S 2025-01-27T17:49:06.000 -19.17654 -19.12205 -19.12167 -10.31414 -10.27020 -10.24363 -10.20925 -10.19886 -10.19144 -10.18722 -10.18373 -10.17821 -10.17627 -10.17571 -10.17316 -10.16849 -10.16086 -10.15978 -10.15654 -10.15552 -10.15498 -10.15494 -1.11460 -1.05197 -1.03096 -0.88516 -0.87280 -0.80647 -0.80260 -0.76494 -0.74662 -0.73320 -0.70929 -0.68992 -0.68616 -0.67956 -0.67101 -0.63148 -0.58507 -0.57794 -0.55589 -0.55431 -0.53584 -0.52512 -0.50181 -0.49111 -0.48355 -0.47631 -0.46876 -0.45543 -0.44998 -0.44014 -0.43521 -0.42991 -0.42524 -0.42175 -0.42001 -0.41217 -0.40864 -0.40330 -0.39804 -0.39598 -0.38890 -0.38215 -0.37990 -0.37836 -0.37511 -0.36920 -0.36726 -0.36296 -0.36099 -0.35408 -0.35138 -0.32791 -0.31968 -0.31596 -0.31429 -0.29624 -0.28067 -0.26413 -0.23482 -0.22732 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1.17133 1.18180 1.18434 1.20624 1.20809 1.23916 1.25020 1.25600 1.25967 1.27879 1.28131 1.31246 1.32280 1.33156 1.35134 1.35988 1.37279 1.37735 1.38686 1.39926 1.40431 1.40658 1.41811 1.42595 1.43693 1.45527 1.45837 1.46452 1.46852 1.46881 1.46992 1.47377 1.47962 1.48461 1.50488 1.50687 1.51794 1.51926 1.52342 1.53039 1.53649 1.54900 1.56229 1.56573 1.56765 1.57146 1.57735 1.58211 1.58650 1.58876 1.59314 1.59847 1.60354 1.61005 1.61998 1.62614 1.63162 1.63920 1.65340 1.65785 1.66426 1.67013 1.67671 1.67944 1.68813 1.69592 1.69660 1.70273 1.70814 1.71630 1.72169 1.73258 1.73639 1.74604 1.75044 1.75991 1.76525 1.77128 1.77976 1.78061 1.78760 1.80037 1.80065 1.80516 1.82097 1.82318 1.84112 1.84436 1.85690 1.86420 1.87697 1.88889 1.89580 1.90371 1.90570 1.92431 1.92904 1.93859 1.95047 1.96699 1.97136 1.98604 2.00691 2.01413 2.02508 2.03227 2.04633 2.04955 2.05243 2.05504 2.06385 2.07121 2.08785 2.09653 2.10235 2.10930 2.11894 2.12742 2.14179 2.14700 2.15031 2.16911 2.17327 2.18092 2.18650 2.18996 2.20200 2.22086 2.24183 2.24815 2.26400 2.28590 2.29449 2.31761 2.32682 2.33387 2.35050 2.35823 2.36433 2.37190 2.39425 2.41076 2.41195 2.42486 2.43080 2.44252 2.45225 2.45480 2.47532 2.47780 2.48360 2.49942 2.50942 2.51336 2.51662 2.52427 2.52756 2.53265 2.54299 2.54494 2.55147 2.55392 2.55934 2.56829 2.57280 2.58161 2.58378 2.58743 2.59789 2.60247 2.61806 2.62609 2.63089 2.64133 2.66066 2.66412 2.66973 2.67962 2.68697 2.69535 2.71098 2.71840 2.73169 2.74139 2.75179 2.75869 2.76993 2.77749 2.79097 2.80454 2.80893 2.82188 2.83642 2.84470 2.85004 2.85831 2.87164 2.87613 2.88543 2.89275 2.90073 2.91644 2.92823 2.93263 2.94019 2.95294 2.96499 2.97392 2.97692 2.98374 3.00155 3.02035 3.04809 3.05542 3.06433 3.07418 3.08064 3.09125 3.10865 3.11463 3.13602 3.15528 3.16295 3.18627 3.19647 3.21670 3.23571 3.24433 3.25136 3.27172 3.29549 3.31521 3.34030 3.34605 3.36391 3.36880 3.45321 3.48285 3.54484 3.58001 3.58108 3.61764 3.65819 3.66431 3.68267 3.70379 3.76001 3.76925 3.79335 3.80310 3.80999 3.81591 3.83144 3.83610 3.84232 3.84657 3.84978 3.85620 3.85891 3.87228 3.92617 3.95530 4.05037 4.10547 4.15477 4.16930 4.22923 4.26453 4.28121 4.31274 4.32244 4.40652 4.51226 4.55907 4.57079 4.59814 5.06262 5.09911 5.13837 5.21635 5.28846 5.38608 5.66175 5.72871 5.90788 23.62943 23.69696 23.80598 23.81191 23.83325 23.86167 23.87927 23.89544 23.92247 23.94186 23.96657 23.97701 23.99658 23.99813 24.00401 24.01917 24.14500 24.24005 24.24920 49.93163 50.01328 50.02349 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 0.123357 -0.341298 -0.422088 0.286947 0.569612 -0.156018 -0.560176 -0.608751 -0.183494 -0.399772 0.145629 -0.454672 -0.643520 -0.776894 -0.673345 0.856372 0.803816 -0.263548 -0.728230 -0.143999 -0.226389 -0.705412 0.168816 0.194011 0.164536 0.153611 0.160610 0.157622 0.159383 0.163544 0.139587 0.244625 0.150858 0.158317 0.160242 0.164310 0.163161 0.151790 0.235740 0.222790 0.201678 0.195646 0.174948 0.163052 0.170118 0.164710 0.151542 0.166621 -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 0.123357 -0.341298 -0.422088 0.286947 0.738428 0.037993 -0.081418 -0.128202 -0.043907 -0.399772 0.145629 -0.210047 -0.174102 -0.297632 -0.214814 0.856372 0.803816 -0.263548 -0.155958 0.019054 -0.056271 -0.222539 -0.00000 1.56235842e+00 1.67728441e+00 3.13196908e-01 4.64198238e+02 3.42588068e+00 3.19716166e+02 -4.37668877e+01 -1.02532351e+01 2.88677367e+02 -10.6367 -4.6349 -3.0228 -0.0008 0.0005 0.0008 13.2826 16.4664 30.9390 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 13.0874 16.3333 30.2980 37.0319 42.7590 63.7370 81.8727 85.1586 99.4313 129.0839 136.8291 139.5967 142.5945 158.3484 166.4884 181.2953 191.3670 198.1941 212.7612 229.1127 247.1540 280.8686 291.1070 307.1401 310.9229 335.0738 349.9867 355.2028 369.8324 397.4762 429.2195 439.2891 459.4965 478.2243 510.0210 526.8079 551.4046 572.2896 611.6740 629.6388 656.0896 708.5970 730.8839 756.0015 782.7186 828.5116 832.9808 838.4919 862.6542 878.4249 926.0843 932.0672 950.9393 965.1192 973.1769 977.0578 985.9275 998.2301 1003.7240 1010.6504 1029.6907 1035.3797 1046.1386 1061.6487 1063.4705 1072.7598 1085.1522 1095.7215 1097.8278 1106.1952 1126.4983 1134.9420 1157.4587 1168.4279 1187.4447 1208.0547 1215.0106 1258.9057 1273.9185 1311.1287 1314.2419 1321.1577 1345.7319 1356.5557 1358.7821 1367.1425 1391.4696 1400.1524 1404.4633 1405.8835 1409.0773 1410.2618 1416.2223 1428.9160 1448.6041 1451.1029 1455.6080 1455.8303 1466.6910 1470.2461 1471.1442 1472.5698 1475.7122 1478.6674 1479.3821 1487.3609 1495.9383 1624.9008 1679.8724 1685.6453 1701.3348 1713.6024 3003.2449 3008.3312 3011.1331 3019.5635 3023.3677 3026.3589 3045.8199 3050.2899 3051.7144 3063.7761 3071.9726 3073.7793 3077.0399 3088.8863 3090.9544 3094.1280 3109.6775 3114.6781 3117.7912 3121.8653 3130.5535 3138.3090 3138.6059 3164.2443 3175.0979 3178.5045 4.0183 4.2185 3.0647 3.7199 2.6096 3.9137 3.2554 2.6484 2.9193 1.1424 1.4958 3.3727 2.3073 2.7814 1.9752 1.6338 1.3612 1.2576 2.0474 1.9626 1.3437 2.9430 4.3842 3.0976 3.1091 4.4594 3.7278 2.9864 3.3269 2.5287 4.0136 2.5180 2.9265 3.1258 2.7561 2.6324 3.2538 5.0291 3.2390 4.0407 3.9376 4.4936 4.0278 3.9929 4.4492 2.1212 2.9324 3.1223 2.7068 1.6816 3.0722 2.6840 1.6230 1.4051 1.7295 1.5052 1.7954 1.1046 2.0698 1.2806 2.0532 2.3501 1.7958 1.6125 1.5798 2.5812 1.8832 1.4813 1.6433 2.7571 1.9333 2.3502 2.2611 2.6191 1.4161 2.2744 2.0742 2.4603 1.6285 1.9106 1.9223 1.3165 1.4026 1.4538 1.3788 2.1639 1.3292 1.2539 1.3108 1.5762 1.3937 1.3046 1.2339 1.1128 1.7044 1.0761 1.0442 1.0445 1.0675 1.0427 1.0499 1.0537 1.0673 1.1074 1.0949 1.0469 1.2654 6.7673 11.4786 11.8993 5.6253 6.2911 1.0380 1.0370 1.0409 1.0384 1.0385 1.0399 1.0998 1.0994 1.0993 1.0627 1.0984 1.1018 1.1015 1.0850 1.1018 1.1005 1.0999 1.0973 1.1017 1.0981 1.0951 1.0926 1.0880 1.0878 1.0881 1.0887 0.0004 0.0007 0.0017 0.0030 0.0028 0.0094 0.0129 0.0113 0.0170 0.0112 0.0165 0.0387 0.0276 0.0411 0.0323 0.0316 0.0294 0.0291 0.0546 0.0607 0.0484 0.1368 0.2189 0.1722 0.1771 0.2950 0.2690 0.2220 0.2681 0.2354 0.4357 0.2863 0.3640 0.4212 0.4224 0.4304 0.5829 0.9704 0.7140 0.9438 0.9986 1.3294 1.2677 1.3446 1.6060 0.8579 1.1988 1.2934 1.1868 0.7645 1.5524 1.3738 0.8647 0.7711 0.9651 0.8466 1.0282 0.6485 1.2286 0.7707 1.2826 1.4844 1.1580 1.0708 1.0527 1.7502 1.3066 1.0478 1.1669 1.9878 1.4455 1.7837 1.7848 2.1067 1.1764 1.9556 1.8041 2.2974 1.5571 1.9351 1.9562 1.3539 1.4966 1.5762 1.4999 2.3829 1.5163 1.4483 1.5234 1.8356 1.6303 1.5288 1.4581 1.3387 2.1073 1.3350 1.3035 1.3043 1.3530 1.3280 1.3388 1.3462 1.3695 1.4265 1.4119 1.3645 1.6684 10.5273 19.0849 19.9207 9.5935 10.8841 5.5162 5.5292 5.5603 5.5781 5.5927 5.6114 6.0116 6.0271 6.0316 5.8774 6.1074 6.1332 6.1449 6.0991 6.2019 6.2073 6.2667 6.2721 6.3099 6.3057 6.3236 6.3403 6.3144 6.4168 6.4631 6.4802 0.5591 0.0594 0.3027 4.3677 6.3447 1.6496 2.9451 0.3154 6.9386 1.3190 1.5381 3.3653 1.7386 3.7320 0.8523 1.8936 1.6860 1.1236 0.6445 5.8127 0.6992 5.7642 13.0447 3.0345 5.5696 8.0380 5.1254 2.2981 5.9916 1.9869 16.7065 2.1565 10.1141 7.3376 14.0402 0.9924 25.9803 6.4317 6.0724 5.6519 5.3263 1.7038 37.7000 35.8816 33.5987 28.8689 1.6411 43.5011 4.8049 91.7439 21.2651 16.0450 132.1086 2.7957 22.3453 32.8999 14.8275 77.5863 238.1365 8.6029 17.2464 60.3897 4.6294 4.2347 1.8355 103.4365 99.1981 37.2619 6.4408 87.2565 411.0317 27.8797 472.8491 198.5551 14.3590 73.8147 22.2523 36.4629 7.2924 61.5939 80.0519 31.1881 48.6652 58.8984 30.4576 50.5375 87.3448 6.7353 6.8220 95.2715 36.7649 19.3626 2.0274 12.5035 77.9681 39.8837 16.0846 0.1965 49.4018 25.0969 14.6054 0.5835 8.3352 26.5798 8.4701 23.6368 10.0039 461.1594 766.5938 567.1000 28.7859 22.5197 51.4356 40.1450 83.4445 27.4513 84.0557 10.7270 28.5550 48.5331 26.2024 5.5705 9.0236 19.6828 84.6299 11.5217 33.3234 47.1621 30.1710 39.4028 10.5910 19.9050 1.0171 38.1856 22.3538 10.2069 9.1712 7.4800 -0.01 -0.00 -0.08 0.02 -0.00 -0.06 0.01 -0.03 -0.08 -0.01 0.02 -0.06 -0.01 -0.01 -0.00 -0.03 0.02 -0.04 -0.05 0.05 -0.07 0.03 -0.01 -0.11 -0.04 0.00 0.05 -0.00 0.01 -0.06 -0.02 -0.01 0.11 -0.01 0.01 -0.09 -0.06 0.00 0.16 0.04 -0.04 0.12 0.00 -0.02 -0.13 -0.01 0.00 -0.05 0.00 -0.01 -0.02 0.01 -0.02 -0.07 -0.02 0.01 -0.03 0.01 -0.01 0.06 0.06 0.01 0.19 0.06 0.01 0.27 0.03 -0.04 -0.00 -0.06 0.05 -0.03 -0.05 0.08 -0.12 -0.08 0.07 -0.04 -0.03 0.04 -0.07 0.06 -0.03 -0.10 0.02 0.01 -0.15 0.04 -0.02 -0.10 -0.08 0.02 0.05 -0.00 0.04 -0.10 -0.10 0.02 0.15 -0.04 -0.00 0.19 -0.05 -0.00 0.19 0.05 -0.04 0.15 0.06 -0.04 0.15 0.07 -0.05 0.08 0.03 -0.07 -0.14 -0.01 0.01 -0.17 -0.03 0.03 -0.03 -0.02 0.01 -0.03 -0.02 0.01 -0.00 -0.03 -0.02 0.01 0.10 0.03 0.24 0.17 0.05 0.30 0.01 -0.01 0.20 0.00 -0.01 0.37 -0.01 -0.10 -0.01 0.01 -0.13 -0.01 -0.06 0.05 -0.00 -0.08 -0.06 0.03 -0.02 -0.01 0.01 -0.01 -0.10 0.00 -0.11 -0.08 0.05 -0.13 -0.06 0.06 0.02 0.03 -0.01 0.00 -0.11 -0.00 0.04 0.11 -0.02 -0.01 -0.07 -0.01 0.08 0.15 -0.03 0.05 0.16 -0.02 -0.05 -0.04 0.00 0.03 -0.04 -0.04 0.02 0.01 -0.03 -0.04 0.01 -0.01 0.07 -0.06 -0.06 0.04 0.05 -0.04 0.06 0.13 0.05 0.09 0.17 0.05 -0.02 0.01 0.01 0.01 -0.12 -0.01 -0.14 -0.13 0.06 -0.07 -0.08 0.03 -0.14 -0.03 0.06 -0.12 -0.05 0.05 -0.15 -0.11 0.07 -0.16 -0.03 0.07 0.02 0.00 -0.01 -0.01 -0.10 -0.01 0.08 0.12 -0.03 0.14 0.17 -0.05 0.05 0.21 -0.02 0.01 0.22 -0.00 0.11 0.17 -0.03 0.02 0.12 -0.01 -0.06 -0.04 0.01 -0.08 -0.05 0.02 0.09 -0.09 -0.05 0.06 -0.07 -0.05 0.08 -0.04 -0.09 0.06 0.01 -0.12 0.05 0.17 0.14 0.16 0.27 0.05 0.10 0.12 -0.05 0.05 0.15 0.13 -0.02 0.02 -0.00 -0.02 -0.04 -0.02 -0.02 0.01 0.01 0.03 -0.05 -0.06 0.00 -0.08 -0.04 0.00 -0.04 -0.03 0.05 -0.04 -0.07 0.06 -0.06 -0.08 -0.01 -0.09 -0.01 -0.01 -0.02 -0.02 0.06 0.03 0.03 -0.03 0.03 0.01 0.02 0.00 0.05 0.18 0.21 0.06 -0.03 0.02 0.00 -0.03 0.03 0.05 -0.03 0.02 0.04 -0.03 0.02 0.02 -0.03 0.04 0.08 -0.03 0.02 0.06 -0.07 -0.02 -0.05 -0.06 -0.02 -0.03 0.01 -0.10 -0.04 -0.01 -0.02 -0.03 0.07 -0.01 -0.07 0.04 -0.03 -0.06 0.07 -0.06 -0.09 0.05 -0.07 -0.07 0.07 -0.03 -0.09 0.08 -0.08 -0.09 -0.09 -0.21 -0.03 -0.06 0.05 0.00 -0.07 -0.13 0.03 0.11 0.04 -0.04 -0.00 0.07 0.19 0.16 0.29 0.20 0.28 0.26 -0.04 0.21 0.23 0.04 -0.02 0.01 -0.00 -0.03 0.03 -0.01 -0.06 0.07 0.07 -0.01 0.01 0.06 -0.02 0.05 0.12 -0.00 0.06 0.17 -0.10 -0.07 -0.16 -0.14 -0.14 -0.04 -0.03 0.03 0.09 -0.03 0.04 -0.14 0.02 -0.04 0.04 0.02 -0.09 0.02 -0.05 -0.03 -0.20 -0.02 0.00 -0.04 0.01 0.00 -0.01 0.02 -0.02 0.01 -0.03 0.06 -0.07 -0.05 -0.04 -0.08 0.04 0.07 0.00 0.02 -0.06 0.02 0.02 0.02 -0.00 -0.00 0.02 0.04 0.06 0.12 0.01 -0.06 -0.13 -0.02 -0.02 -0.00 -0.02 0.02 0.03 0.11 0.00 0.02 0.04 -0.03 -0.01 -0.08 0.06 0.06 0.24 0.01 0.03 0.06 -0.02 -0.00 -0.05 -0.01 0.01 -0.02 0.00 -0.04 -0.00 0.03 0.02 0.03 -0.04 0.06 -0.09 -0.01 0.09 -0.04 -0.04 0.07 -0.09 -0.04 -0.08 -0.06 -0.05 -0.05 -0.09 -0.06 -0.03 -0.10 0.09 0.17 0.01 -0.02 0.06 0.03 0.12 0.23 0.02 0.06 0.09 0.10 0.05 0.11 -0.10 -0.07 -0.14 -0.13 -0.06 -0.17 0.08 -0.10 -0.21 -0.03 -0.07 -0.01 0.00 0.01 0.00 -0.02 0.09 0.14 0.24 0.05 -0.01 0.29 0.07 0.07 0.28 0.05 0.07 0.17 -0.07 -0.05 -0.17 -0.08 -0.11 -0.03 0.03 0.06 0.11 0.02 0.09 -0.13 0.01 -0.02 -0.07 0.03 -0.01 -0.05 0.05 0.05 0.17 -0.04 -0.01 0.01 0.00 0.02 -0.00 -0.00 -0.03 -0.03 -0.09 -0.03 0.03 -0.04 -0.00 0.02 0.00 0.03 0.01 0.01 -0.02 -0.06 -0.01 0.00 0.02 -0.00 0.01 -0.08 -0.00 0.03 0.03 -0.02 -0.06 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Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Allethrin_RR CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1751.3296151689 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 -0.0473128172 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265432 0.000000 4.657311 6.297922 0.000000 3.575374 3.178201 8.137584 0.000000 3.741218 2.991336 8.384739 1.509948 0.000000 2.326761 2.404169 6.956960 1.538358 1.531575 0.000000 4.487636 4.606744 8.803156 1.516846 2.623869 2.586798 0.000000 4.059208 3.147079 8.377106 1.516174 2.595276 2.642215 2.531035 0.000000 4.769972 4.310948 9.285742 2.632812 1.480107 2.597243 3.089548 3.895148 0.000000 1.357063 1.219216 5.909216 2.618945 2.598587 1.471819 3.850094 3.047677 3.816300 0.000000 5.873480 5.125287 10.320653 3.813269 2.524386 3.813671 4.292663 4.872367 1.342889 4.849881 0.000000 1.455976 2.736071 3.575774 4.850042 5.002708 3.698442 5.838473 5.028716 6.098607 2.422345 7.110689 0.000000 7.023382 6.531427 11.308984 5.052081 3.893306 5.020777 5.201702 6.222827 2.479804 6.142808 1.507804 8.298853 0.000000 6.399842 5.138418 10.813444 4.441913 3.093935 4.501701 5.231596 5.124519 2.529072 5.219803 1.506445 7.459639 2.530362 0.000000 2.440310 4.094905 2.425463 6.014711 6.061979 4.705806 6.837118 6.403790 6.940819 3.636869 7.927160 1.522156 8.952112 8.392324 0.000000 2.441429 3.510623 3.490228 5.279052 5.800864 4.468228 6.136333 5.135188 7.029833 3.292621 8.131292 1.512207 9.374615 8.478075 2.411413 0.000000 3.460314 4.805447 2.426159 6.511086 7.040656 5.636562 7.234194 6.432831 8.189680 4.522697 9.309007 2.381414 10.482615 9.719416 2.436357 1.361782 0.000000 3.516051 5.123654 1.226806 6.969800 7.252772 5.831160 7.696784 7.161734 8.229280 4.740787 9.284853 2.396116 10.343210 9.749227 1.515185 2.308822 1.480176 0.000000 3.010604 3.360044 4.910708 4.773169 5.535136 4.385880 5.645875 4.245897 6.904831 3.343634 8.009697 2.591374 9.346367 8.263416 3.820779 1.486769 2.567512 3.768747 0.000000 4.786665 5.998963 3.076821 7.506900 8.211979 6.821626 8.118440 7.252620 9.411805 5.771670 10.570259 3.794819 11.765364 10.976451 3.847540 2.511898 1.459080 2.613799 3.144128 0.000000 5.885993 7.258540 3.062468 8.721413 9.419350 7.983855 9.241765 8.538238 10.556690 6.973949 11.728164 4.877125 12.865612 12.190482 4.581830 3.754948 2.505341 3.130122 4.482001 1.342549 0.000000 7.232373 8.490211 4.478712 9.816706 10.633541 9.223895 10.262343 9.500261 11.813230 8.251405 13.009109 6.266630 14.170428 13.458802 6.070361 5.015261 3.887716 4.624829 5.453093 2.505948 1.496099 0.000000 4.007320 2.616747 8.567786 2.178118 1.083645 2.190600 3.507619 2.676082 2.184162 2.696929 2.763458 5.056538 4.259991 2.761642 6.223171 5.867583 7.164683 7.415569 5.525692 8.337684 9.591598 10.798384 0.000000 2.439177 3.278847 6.770957 2.221711 2.243615 1.082790 2.678934 3.513358 2.774493 2.156409 4.046020 3.891154 5.000750 5.006321 4.594848 4.712356 5.709899 5.735378 4.860142 6.910271 7.963726 9.234396 3.096543 0.000000 4.493008 4.902974 8.471817 2.152105 3.501603 3.071314 1.094307 2.747873 4.123364 4.095804 5.364499 5.744761 6.265870 6.277272 6.720793 5.795541 6.801089 7.387985 5.236472 7.536504 8.614801 9.541699 4.317548 3.078676 0.000000 4.600830 5.027273 8.814207 2.184112 2.809357 2.714573 1.090716 3.489417 2.819265 4.116118 4.037314 6.029306 4.707182 5.220381 6.830441 6.493266 7.503359 7.777325 6.231898 8.467856 9.518005 10.605788 3.849093 2.406269 1.767887 0.000000 5.496402 5.321687 9.862581 2.152487 3.082736 3.473908 1.094931 2.809381 3.353548 4.725594 4.334284 6.820066 5.159460 5.185218 7.881953 7.078639 8.214670 8.739212 6.450937 9.048502 10.194922 11.159333 3.834568 3.676338 1.769557 1.769933 0.000000 3.936544 2.472006 8.167165 2.180032 2.730714 2.831827 3.487690 1.089850 4.152144 2.789373 4.979402 4.699149 6.433569 4.957153 6.152606 4.879534 6.229687 6.941652 3.992100 7.099599 8.423286 9.417637 2.396122 3.859568 3.768245 4.340025 3.795374 0.000000 3.995987 3.496719 7.952514 2.159741 3.469826 3.083924 2.799712 1.094899 4.758587 3.287831 5.841997 4.840112 7.145375 6.186587 6.202792 4.645013 5.866999 6.752315 3.610668 6.526728 7.789685 8.657608 3.654562 3.798685 2.568021 3.784819 3.198764 1.771192 0.000000 5.140588 4.106501 9.461077 2.143389 3.091758 3.525225 2.755607 1.094590 4.164913 4.089572 4.976194 6.119001 6.262203 5.139499 7.497345 6.185802 7.475262 8.245957 5.202011 8.224785 9.508891 10.400956 3.119079 4.341086 3.049663 3.779100 2.586989 1.768466 1.769761 0.000000 4.873852 4.899462 9.232511 2.896676 2.182958 2.795698 2.869648 4.340262 1.086927 4.164562 2.082521 6.283242 2.638999 3.489534 6.976467 7.183550 8.247814 8.230022 7.148790 9.447639 10.521356 11.773134 3.111882 2.561148 3.840267 2.236220 3.228016 4.787316 5.041358 4.641288 0.000000 2.076355 2.326115 4.163590 5.059953 5.005053 3.938528 6.248799 5.105040 6.145830 2.500607 7.011931 1.090933 8.268463 7.145137 2.183286 2.148909 3.060960 3.073464 2.919497 4.392769 5.500391 6.848666 4.829428 4.341067 6.284975 6.505063 7.151363 4.555077 5.066665 6.156841 6.504065 0.000000 6.952068 6.802585 11.126795 5.056404 4.089954 4.987018 4.940006 6.373394 2.611020 6.226357 2.170120 8.294029 1.092398 3.482519 8.845550 9.338608 10.376056 10.201497 9.372334 11.636609 12.679839 13.976185 4.693864 4.747496 5.942737 4.254586 4.960590 6.727640 7.190499 6.462617 2.299981 8.403403 0.000000 7.371166 6.871379 11.457068 5.833398 4.535885 5.576829 6.120955 6.997427 3.205176 6.543088 2.154408 8.557217 1.096659 2.791138 9.099676 9.748596 10.815307 10.548717 9.841506 12.156289 13.227891 14.582780 4.776134 5.533183 7.169148 5.597066 6.171355 7.087659 7.930426 7.118156 3.410244 8.456179 1.774974 0.000000 7.918126 7.272529 12.303227 5.588387 4.538086 5.802628 5.640130 6.629590 3.205445 6.957682 2.154774 9.203813 1.096585 2.791016 9.938198 10.213389 11.365459 11.305802 10.068132 12.611385 13.743580 15.012912 4.825757 5.862413 6.717358 5.234712 5.385869 6.872669 7.586475 6.490127 3.410377 9.148275 1.775103 1.756725 0.000000 7.358871 6.022943 11.840055 5.032751 3.857604 5.350184 5.671030 5.589756 3.241820 6.139675 2.145700 8.438348 2.774829 1.096339 9.426018 9.380252 10.651569 10.753892 9.051129 11.864683 13.102076 14.331115 3.539012 5.867731 6.731663 5.712407 5.414165 5.483450 6.673581 5.392046 4.116470 8.123830 3.779811 3.123451 2.585608 0.000000 6.756802 5.519509 10.948561 5.294301 3.846406 5.095375 6.142606 6.010243 3.238173 5.654636 2.146982 7.717087 2.784097 1.096396 8.527884 8.860139 10.051091 9.944760 8.785673 11.367915 12.548595 13.867965 3.460094 5.531803 7.174948 6.041370 6.190001 5.738115 7.050746 6.123046 4.114875 7.324219 3.787118 2.595862 3.136294 1.755725 0.000000 5.865337 4.327833 10.280255 3.987425 2.713252 4.086125 5.020642 4.419091 2.719656 4.597174 2.187128 6.826057 3.493394 1.090047 7.882074 7.765549 9.046636 9.177330 7.459795 10.263244 11.512450 12.745747 2.045431 4.791298 5.990519 5.205853 5.028297 4.086336 5.488390 4.477601 3.795664 6.432410 4.337468 3.802711 3.797652 1.768767 1.770408 0.000000 2.448274 4.466433 2.826011 5.852941 5.907238 4.499554 6.482032 6.465874 6.617076 3.733799 7.649268 2.164566 8.545932 8.295795 1.093484 3.043575 3.062469 2.130426 4.361128 4.394310 5.028557 6.502618 6.245874 4.142836 6.364403 6.323612 7.559960 6.376080 6.278992 7.542320 6.493586 2.985956 8.319441 8.707184 9.557072 9.329364 8.448405 7.906606 0.000000 3.130316 4.411146 2.711382 6.636304 6.458252 5.241592 7.560395 7.056703 7.254778 4.128003 8.104858 2.205640 9.091924 8.466209 1.090518 3.268104 3.264331 2.161026 4.634669 4.618048 5.252190 6.734677 6.513987 5.166096 7.559738 7.510181 8.582715 6.692614 6.977033 8.138532 7.360381 2.392375 9.052972 9.111685 10.103702 9.531325 8.463613 7.977252 1.770323 0.000000 3.362475 2.979303 5.467668 4.873669 5.468595 4.535579 5.957669 4.161871 6.900707 3.361706 7.884120 2.864864 9.294010 7.937705 4.230406 2.124885 3.251231 4.329430 1.095362 3.857118 5.189719 6.126263 5.245474 5.199351 5.698663 6.613400 6.673227 3.645093 3.705253 5.065247 7.304950 2.768809 9.447300 9.748371 9.977576 8.700803 8.423648 7.046165 4.913248 4.850699 0.000000 2.700727 3.083576 5.518622 3.803422 4.731178 3.594254 4.581650 3.322784 6.082813 2.839799 7.243765 2.850146 8.554511 7.600795 4.146925 2.127756 3.285754 4.339842 1.095335 3.938623 5.232469 6.198276 4.848991 4.072946 4.147256 5.206095 5.379979 3.277010 2.623861 4.287796 6.275675 3.289417 8.536538 9.130189 9.238659 8.345825 8.213390 6.849904 4.455512 5.023433 1.754482 0.000000 4.004289 4.415568 5.187130 5.554654 6.465044 5.328090 6.272088 4.896339 7.836534 4.392729 8.970289 3.526030 10.300827 9.237893 4.561339 2.158130 2.762131 4.175331 1.089033 2.789684 4.065710 4.789794 6.481835 5.754555 5.712807 6.909289 7.024660 4.731641 4.093528 5.750845 8.036718 3.900369 10.294537 10.841392 10.990458 9.981315 9.804081 8.421497 5.089181 5.412621 1.777987 1.771889 0.000000 5.076248 5.994179 4.132492 7.375264 8.201046 6.894096 7.988127 6.917582 9.484602 5.871071 10.646061 4.194418 11.904035 10.989639 4.585676 2.727787 2.161719 3.538962 2.802778 1.087307 2.084867 2.698276 8.277576 7.103580 7.355751 8.465579 8.837933 6.763986 6.113273 7.816057 9.575590 4.695447 11.815939 12.362638 12.685554 11.815190 11.455313 10.217471 5.157084 5.383183 3.463691 3.623065 2.120367 0.000000 5.992918 7.548170 2.377033 9.070341 9.656354 8.184710 9.577645 9.047993 10.699578 7.188941 11.851292 4.966761 12.915757 12.364741 4.336889 4.117083 2.763011 2.835166 5.109397 2.102869 1.084433 2.203933 9.867610 8.058162 9.002754 9.740206 10.581291 8.935534 8.369123 10.061104 10.613473 5.623861 12.692668 13.211329 13.843228 13.321244 12.652556 11.747184 4.695257 4.900454 5.818052 5.812525 4.871584 3.053386 0.000000 7.709537 9.148435 4.910037 10.209377 11.086257 9.639299 10.507736 9.976631 12.200784 8.786851 13.437801 6.872210 14.535104 13.990132 6.579829 5.659624 4.520109 5.147096 6.114419 3.223959 2.144457 1.096286 11.345190 9.547644 9.725598 10.793008 11.408427 9.999973 9.095703 10.861109 12.068044 7.566013 14.263101 14.973765 15.380323 14.858132 14.425436 13.328552 6.852713 7.298215 6.896982 6.731729 5.444765 3.463836 2.561869 0.000000 7.326250 8.377764 5.202630 9.613948 10.518396 9.173927 10.064356 9.144387 11.765815 8.215149 12.962783 6.416507 14.179524 13.358210 6.475067 5.027664 4.115119 5.127179 5.161954 2.656113 2.158503 1.093007 10.642437 9.280947 9.310052 10.510340 10.894289 9.061043 8.252069 9.979964 11.774705 6.943706 14.023212 14.648135 14.968362 14.178628 13.827705 12.596991 6.956822 7.194149 5.782643 5.902569 4.337990 2.386086 3.105122 1.776629 0.000000 7.963528 9.139618 4.765720 10.697543 11.438922 10.041981 11.221425 10.361549 12.629349 8.983378 13.788519 6.873181 14.963755 14.178343 6.580182 5.700691 4.523209 5.092582 6.208942 3.227112 2.144399 1.096266 11.544112 10.076410 10.539725 11.561512 12.127446 10.199613 9.556002 11.276043 12.627653 7.351681 14.802756 15.325905 15.825895 15.071573 14.533640 13.444292 7.094728 7.105999 6.765603 7.044009 5.584195 3.470966 2.560128 1.754486 1.776452 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:-.2876,-.6501,.1969;.8313,-.1087,-1.6971;-4.6026,-2.3673,.5469;2.548,1.5154,.428;3.3146,.3202,-.0855;1.8923,.124,.4477;2.8769,2.107,1.7854;2.0843,2.5519,-.5768;4.4483,-.2943,.641;.8021,-.2113,-.4826;5.584,-.7691,.1042;-1.4935,-.9817,-.5485;6.6547,-1.3757,.9754;5.9179,-.7562,-1.3647;-2.2251,-2.1322,.1284;-2.4674,.175,-.5299;-3.7058,-.213,-.1171;-3.6581,-1.6508,.2316;-2.0157,1.5212,-.9706;-4.8913,.6355,-.0583;-6.0895,.3082,.4513;-7.2646,1.2338,.4797;3.3646,.2773,-1.1671;1.789,-.3154,1.4319;2.0169,2.6653,2.1679;3.1419,1.3486,2.5232;3.7166,2.8039,1.6958;1.8868,2.1223,-1.5587;1.1718,3.0456,-.2271;2.8582,3.3177,-.6899;4.3335,-.3646,1.7196;-1.2091,-1.2189,-1.5747;6.3792,-1.368,2.0324;6.8537,-2.4123,.6778;7.6006,-.8328,.8607;6.8512,-.2062,-1.5333;6.0922,-1.7782,-1.7214;5.1448,-.3065,-1.9879;-1.8404,-2.2915,1.1395;-2.1681,-3.0773,-.4126;-1.6721,1.4761,-2.0096;-1.1556,1.8429,-.3735;-2.7944,2.2779,-.8878;-4.7713,1.6342,-.4711;-6.2418,-.6777,.8763;-7.6033,1.398,1.5093;-7.0331,2.2037,.0321;-8.1144,.7971,-.0578; 0.6712761 0.1004639 0.0944045 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= 1.86D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.04D-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= 635 634 634 634 635 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.646548264449 -965.646548264 1 9.613291779124e+02 -5.750029405336e+03 2.071755779076e+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. PT296.900S 2025-01-27T17:49:45.000 -19.17654 -19.12205 -19.12167 -10.31414 -10.27020 -10.24363 -10.20925 -10.19886 -10.19144 -10.18722 -10.18373 -10.17821 -10.17627 -10.17571 -10.17316 -10.16849 -10.16086 -10.15978 -10.15654 -10.15551 -10.15498 -10.15494 -1.11460 -1.05197 -1.03096 -0.88516 -0.87280 -0.80647 -0.80260 -0.76494 -0.74662 -0.73320 -0.70929 -0.68992 -0.68616 -0.67956 -0.67101 -0.63148 -0.58507 -0.57794 -0.55589 -0.55431 -0.53584 -0.52512 -0.50181 -0.49111 -0.48355 -0.47631 -0.46876 -0.45543 -0.44998 -0.44014 -0.43521 -0.42991 -0.42524 -0.42175 -0.42001 -0.41217 -0.40864 -0.40330 -0.39804 -0.39598 -0.38890 -0.38215 -0.37990 -0.37836 -0.37511 -0.36920 -0.36726 -0.36296 -0.36099 -0.35408 -0.35138 -0.32791 -0.31968 -0.31596 -0.31429 -0.29624 -0.28067 -0.26413 -0.23482 -0.22732 -0.06453 -0.01888 -0.01539 0.00533 0.01311 0.01494 0.02041 0.02386 0.02459 0.03226 0.03651 0.04079 0.04339 0.04710 0.04916 0.05360 0.05451 0.05564 0.05828 0.06229 0.06326 0.06739 0.07123 0.07527 0.07987 0.08108 0.08574 0.08625 0.08751 0.09254 0.09436 0.09912 0.10212 0.10337 0.10620 0.11005 0.11607 0.11831 0.12025 0.12355 0.12734 0.13049 0.13352 0.13732 0.13946 0.14172 0.14457 0.14587 0.14926 0.15247 0.15536 0.15729 0.16012 0.16637 0.16759 0.17429 0.17594 0.17808 0.18178 0.18517 0.18705 0.18929 0.19407 0.19521 0.19831 0.20065 0.20188 0.20553 0.21057 0.21358 0.21436 0.21732 0.22029 0.22255 0.22358 0.22501 0.23208 0.23340 0.23373 0.23534 0.23835 0.23910 0.24125 0.24427 0.24709 0.24912 0.25187 0.25483 0.25706 0.25906 0.25973 0.26732 0.26854 0.27046 0.27223 0.27685 0.27946 0.28109 0.28466 0.28758 0.29152 0.29340 0.29621 0.29994 0.30139 0.30397 0.30674 0.31170 0.31775 0.31861 0.31872 0.32509 0.32722 0.32887 0.33100 0.34073 0.34809 0.34857 0.35429 0.36245 0.36655 0.37057 0.37697 0.38030 0.38627 0.39334 0.39895 0.40224 0.40849 0.41019 0.42027 0.42223 0.42657 0.43250 0.43706 0.44253 0.44370 0.45320 0.45979 0.46140 0.46440 0.47341 0.47887 0.48500 0.49049 0.49956 0.50181 0.51312 0.52586 0.52766 0.53954 0.54239 0.54451 0.55244 0.55539 0.56672 0.57375 0.57788 0.58036 0.58994 0.59367 0.59882 0.60558 0.61237 0.61648 0.61987 0.62106 0.62530 0.62840 0.63112 0.63528 0.64113 0.64336 0.64791 0.65173 0.66219 0.66319 0.66619 0.67172 0.67376 0.67611 0.68006 0.68690 0.68964 0.69621 0.69753 0.70325 0.70581 0.70829 0.71204 0.71471 0.72156 0.72511 0.73063 0.73230 0.73798 0.74189 0.74404 0.74562 0.75236 0.75522 0.76152 0.76215 0.76612 0.77120 0.77750 0.78612 0.79546 0.80513 0.80654 0.81582 0.81890 0.82659 0.83868 0.84323 0.85314 0.86808 0.87769 0.88098 0.88641 0.89569 0.90652 0.91678 0.92329 0.93358 0.94345 0.94877 0.95980 0.96834 0.97444 0.98280 0.99656 1.00682 1.01153 1.02552 1.04232 1.05483 1.06514 1.07248 1.08624 1.09162 1.09773 1.10041 1.10944 1.11393 1.11989 1.14547 1.14972 1.16182 1.17133 1.18180 1.18434 1.20624 1.20809 1.23916 1.25020 1.25600 1.25967 1.27879 1.28131 1.31246 1.32280 1.33156 1.35134 1.35988 1.37279 1.37735 1.38686 1.39926 1.40431 1.40658 1.41811 1.42595 1.43693 1.45527 1.45837 1.46452 1.46852 1.46881 1.46992 1.47377 1.47962 1.48461 1.50488 1.50687 1.51794 1.51926 1.52342 1.53039 1.53649 1.54900 1.56229 1.56573 1.56765 1.57146 1.57735 1.58211 1.58650 1.58876 1.59314 1.59847 1.60354 1.61005 1.61998 1.62614 1.63162 1.63920 1.65340 1.65785 1.66426 1.67013 1.67671 1.67944 1.68813 1.69592 1.69660 1.70273 1.70814 1.71630 1.72169 1.73258 1.73639 1.74604 1.75044 1.75991 1.76525 1.77128 1.77976 1.78061 1.78760 1.80037 1.80065 1.80516 1.82097 1.82318 1.84112 1.84436 1.85690 1.86420 1.87697 1.88889 1.89580 1.90371 1.90570 1.92431 1.92904 1.93859 1.95047 1.96699 1.97136 1.98604 2.00691 2.01413 2.02508 2.03227 2.04633 2.04955 2.05243 2.05504 2.06385 2.07121 2.08785 2.09653 2.10235 2.10930 2.11894 2.12742 2.14179 2.14700 2.15031 2.16911 2.17327 2.18092 2.18650 2.18996 2.20201 2.22086 2.24183 2.24815 2.26400 2.28590 2.29449 2.31761 2.32682 2.33387 2.35050 2.35823 2.36433 2.37190 2.39425 2.41076 2.41195 2.42486 2.43080 2.44252 2.45225 2.45480 2.47532 2.47780 2.48360 2.49942 2.50942 2.51336 2.51662 2.52427 2.52756 2.53265 2.54299 2.54494 2.55147 2.55392 2.55934 2.56829 2.57280 2.58161 2.58378 2.58743 2.59789 2.60247 2.61806 2.62609 2.63089 2.64133 2.66066 2.66412 2.66973 2.67962 2.68697 2.69535 2.71098 2.71840 2.73169 2.74139 2.75179 2.75869 2.76993 2.77749 2.79097 2.80454 2.80893 2.82188 2.83642 2.84470 2.85004 2.85831 2.87164 2.87613 2.88543 2.89275 2.90073 2.91644 2.92823 2.93263 2.94019 2.95294 2.96499 2.97392 2.97692 2.98374 3.00155 3.02035 3.04809 3.05542 3.06433 3.07418 3.08064 3.09125 3.10865 3.11463 3.13602 3.15528 3.16295 3.18627 3.19647 3.21670 3.23571 3.24433 3.25136 3.27172 3.29549 3.31521 3.34030 3.34605 3.36391 3.36880 3.45321 3.48285 3.54484 3.58001 3.58108 3.61764 3.65819 3.66431 3.68267 3.70379 3.76001 3.76925 3.79335 3.80310 3.80999 3.81591 3.83144 3.83610 3.84232 3.84657 3.84978 3.85620 3.85891 3.87228 3.92617 3.95530 4.05037 4.10547 4.15477 4.16930 4.22923 4.26453 4.28121 4.31274 4.32244 4.40652 4.51226 4.55907 4.57079 4.59814 5.06262 5.09911 5.13837 5.21635 5.28846 5.38608 5.66175 5.72871 5.90788 23.62943 23.69696 23.80598 23.81191 23.83325 23.86167 23.87927 23.89544 23.92247 23.94186 23.96657 23.97701 23.99658 23.99813 24.00401 24.01917 24.14500 24.24005 24.24920 49.93163 50.01327 50.02349 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 0.123357 -0.341298 -0.422088 0.286947 0.569612 -0.156018 -0.560176 -0.608751 -0.183494 -0.399772 0.145629 -0.454671 -0.643520 -0.776894 -0.673344 0.856373 0.803814 -0.263548 -0.728230 -0.144000 -0.226388 -0.705412 0.168816 0.194011 0.164536 0.153611 0.160610 0.157622 0.159383 0.163544 0.139587 0.244625 0.150858 0.158317 0.160242 0.164310 0.163161 0.151790 0.235740 0.222790 0.201678 0.195646 0.174948 0.163052 0.170118 0.164710 0.151542 0.166621 -0.00000 3.9711 4.2632 0.7961 5.8804 -136.8906 -135.6943 -137.1048 -21.0519 7.8853 2.1701 -0.3274 0.8690 -0.5416 -21.0519 7.8853 2.1701 114.4977 21.9710 12.2667 37.6693 101.8631 -16.0510 3.8289 -3.4166 -13.8647 -9.5272 -12962.0413 -1700.8213 -787.1634 -694.0292 -82.9133 -118.8601 27.4570 15.1664 -10.5923 -2730.0456 -2384.4591 -407.5546 54.8508 40.5625 1.9244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2025-01-27T00:00:00.000 0 Wavefunction Allethrin_RR CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6465483 RMSD=8.711e-09 Dipole=1.5665243,1.605802,0.5654676 Quadrupole=-0.4905106,0.3485475,0.141963,-16.3438352,3.5503985,1.5317847 PG=C01 [X(C19H26O3)] 0 -0.1896191195 -0.6134842296 0.1114373034 0 0.9496038951 0.1888298987 -1.67479994 0 -4.5151187309 -2.3388544024 0.1722090068 0 2.6529183897 1.4800996459 0.6772854565 0 3.4192238316 0.3670015724 0.0036893117 0 1.9910589255 0.1040289691 0.4904267424 0 2.9713802931 1.8680387003 2.1086858598 0 2.2033484088 2.6531254681 -0.1716443168 0 4.5433167006 -0.3521087129 0.6440119508 0 0.9084004529 -0.0875569923 -0.4880393944 0 5.681973843 -0.7509977481 0.0543520222 0 -1.3898030634 -0.827411344 -0.6845902068 0 6.7417274855 -1.4828718384 0.8384153401 0 6.0299739638 -0.5284783696 -1.3943568728 0 -2.1327607363 -2.0592459003 -0.1870397235 0 -2.3588386737 0.319997761 -0.5079764137 0 -3.602755378 -0.1164323084 -0.1664366331 0 -3.5645579935 -1.5896470488 -0.0282298121 0 -1.8971425369 1.7130708047 -0.7460256057 0 -4.7851020438 0.7214574407 0.0035954595 0 -5.9894694277 0.3309280254 0.4501650632 0 -7.1607815502 1.249350488 0.601299994 0 3.4793431651 0.4801162079 -1.0723577211 0 1.8765244806 -0.4720189133 1.4000881255 0 2.1101994943 2.3701921989 2.5600356289 0 3.2260725889 1.0097579493 2.7316997925 0 3.8149828135 2.565778973 2.1278400436 0 2.0133528563 2.370659407 -1.2069641658 0 1.2896634513 3.096466329 0.2375419843 0 2.9815225849 3.4228938359 -0.1663286515 0 4.417893808 -0.576454642 1.7001128293 0 -1.0966765739 -0.9158464873 -1.7316775765 0 6.4562256423 -1.6260444587 1.8830802499 0 6.9390413765 -2.4668932509 0.3963408199 0 7.6909595061 -0.9344777794 0.8115583557 0 6.9672153309 0.034773998 -1.473635945 0 6.2032683589 -1.4893642891 -1.8931074454 0 5.2648102803 0.0106541069 -1.9529822573 0 -1.7584618881 -2.364772134 0.7939090082 0 -2.0746488981 -2.916839884 -0.858147644 0 -1.5438329061 1.8162291646 -1.7776982765 0 -1.041371534 1.9405677367 -0.1013091398 0 -2.6733654927 2.4544033721 -0.5619151424 0 -4.6568756688 1.7685431572 -0.2598549932 0 -6.1501121101 -0.7051347198 0.7272255514 0 -7.508621049 1.2653926741 1.640816166 0 -6.9209109716 2.2723405606 0.3002704492 0 -8.0072974945 0.8994729102 -0.0010260556 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.1896,-.6135,.1114;.9496,.1888,-1.6748;-4.5151,-2.3389,.1722;2.6529,1.4801,.6773;3.4192,.367,.0037;1.9911,.104,.4904;2.9714,1.868,2.1087;2.2033,2.6531,-.1716;4.5433,-.3521,.644;.9084,-.0876,-.488;5.682,-.751,.0544;-1.3898,-.8274,-.6846;6.7417,-1.4829,.8384;6.03,-.5285,-1.3944;-2.1328,-2.0592,-.187;-2.3588,.32,-.508;-3.6028,-.1164,-.1664;-3.5646,-1.5896,-.0282;-1.8971,1.7131,-.746;-4.7851,.7215,.0036;-5.9895,.3309,.4502;-7.1608,1.2493,.6013;3.4793,.4801,-1.0724;1.8765,-.472,1.4001;2.1102,2.3702,2.56;3.2261,1.0098,2.7317;3.815,2.5658,2.1278;2.0134,2.3707,-1.207;1.2897,3.0965,.2375;2.9815,3.4229,-.1663;4.4179,-.5765,1.7001;-1.0967,-.9158,-1.7317;6.4562,-1.626,1.8831;6.939,-2.4669,.3963;7.691,-.9345,.8116;6.9672,.0348,-1.4736;6.2033,-1.4894,-1.8931;5.2648,.0107,-1.953;-1.7585,-2.3648,.7939;-2.0746,-2.9168,-.8581;-1.5438,1.8162,-1.7777;-1.0414,1.9406,-.1013;-2.6734,2.4544,-.5619;-4.6569,1.7685,-.2599;-6.1501,-.7051,.7272;-7.5086,1.2654,1.6408;-6.9209,2.2723,.3003;-8.0073,.8995,-.001; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Allethrin_RR CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1751.3296151689 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 -0.0473128172 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265432 0.000000 4.657311 6.297922 0.000000 3.575374 3.178201 8.137584 0.000000 3.741218 2.991336 8.384739 1.509948 0.000000 2.326761 2.404169 6.956960 1.538358 1.531575 0.000000 4.487636 4.606744 8.803156 1.516846 2.623869 2.586798 0.000000 4.059208 3.147079 8.377106 1.516174 2.595276 2.642215 2.531035 0.000000 4.769972 4.310948 9.285742 2.632812 1.480107 2.597243 3.089548 3.895148 0.000000 1.357063 1.219216 5.909216 2.618945 2.598587 1.471819 3.850094 3.047677 3.816300 0.000000 5.873480 5.125287 10.320653 3.813269 2.524386 3.813671 4.292663 4.872367 1.342889 4.849881 0.000000 1.455976 2.736071 3.575774 4.850042 5.002708 3.698442 5.838473 5.028716 6.098607 2.422345 7.110689 0.000000 7.023382 6.531427 11.308984 5.052081 3.893306 5.020777 5.201702 6.222827 2.479804 6.142808 1.507804 8.298853 0.000000 6.399842 5.138418 10.813444 4.441913 3.093935 4.501701 5.231596 5.124519 2.529072 5.219803 1.506445 7.459639 2.530362 0.000000 2.440310 4.094905 2.425463 6.014711 6.061979 4.705806 6.837118 6.403790 6.940819 3.636869 7.927160 1.522156 8.952112 8.392324 0.000000 2.441429 3.510623 3.490228 5.279052 5.800864 4.468228 6.136333 5.135188 7.029833 3.292621 8.131292 1.512207 9.374615 8.478075 2.411413 0.000000 3.460314 4.805447 2.426159 6.511086 7.040656 5.636562 7.234194 6.432831 8.189680 4.522697 9.309007 2.381414 10.482615 9.719416 2.436357 1.361782 0.000000 3.516051 5.123654 1.226806 6.969800 7.252772 5.831160 7.696784 7.161734 8.229280 4.740787 9.284853 2.396116 10.343210 9.749227 1.515185 2.308822 1.480176 0.000000 3.010604 3.360044 4.910708 4.773169 5.535136 4.385880 5.645875 4.245897 6.904831 3.343634 8.009697 2.591374 9.346367 8.263416 3.820779 1.486769 2.567512 3.768747 0.000000 4.786665 5.998963 3.076821 7.506900 8.211979 6.821626 8.118440 7.252620 9.411805 5.771670 10.570259 3.794819 11.765364 10.976451 3.847540 2.511898 1.459080 2.613799 3.144128 0.000000 5.885993 7.258540 3.062468 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3.078676 0.000000 4.600830 5.027273 8.814207 2.184112 2.809357 2.714573 1.090716 3.489417 2.819265 4.116118 4.037314 6.029306 4.707182 5.220381 6.830441 6.493266 7.503359 7.777325 6.231898 8.467856 9.518005 10.605788 3.849093 2.406269 1.767887 0.000000 5.496402 5.321687 9.862581 2.152487 3.082736 3.473908 1.094931 2.809381 3.353548 4.725594 4.334284 6.820066 5.159460 5.185218 7.881953 7.078639 8.214670 8.739212 6.450937 9.048502 10.194922 11.159333 3.834568 3.676338 1.769557 1.769933 0.000000 3.936544 2.472006 8.167165 2.180032 2.730714 2.831827 3.487690 1.089850 4.152144 2.789373 4.979402 4.699149 6.433569 4.957153 6.152606 4.879534 6.229687 6.941652 3.992100 7.099599 8.423286 9.417637 2.396122 3.859568 3.768245 4.340025 3.795374 0.000000 3.995987 3.496719 7.952514 2.159741 3.469826 3.083924 2.799712 1.094899 4.758587 3.287831 5.841997 4.840112 7.145375 6.186587 6.202792 4.645013 5.866999 6.752315 3.610668 6.526728 7.789685 8.657608 3.654562 3.798685 2.568021 3.784819 3.198764 1.771192 0.000000 5.140588 4.106501 9.461077 2.143389 3.091758 3.525225 2.755607 1.094590 4.164913 4.089572 4.976194 6.119001 6.262203 5.139499 7.497345 6.185802 7.475262 8.245957 5.202011 8.224785 9.508891 10.400956 3.119079 4.341086 3.049663 3.779100 2.586989 1.768466 1.769761 0.000000 4.873852 4.899462 9.232511 2.896676 2.182958 2.795698 2.869648 4.340262 1.086927 4.164562 2.082521 6.283242 2.638999 3.489534 6.976467 7.183550 8.247814 8.230022 7.148790 9.447639 10.521356 11.773134 3.111882 2.561148 3.840267 2.236220 3.228016 4.787316 5.041358 4.641288 0.000000 2.076355 2.326115 4.163590 5.059953 5.005053 3.938528 6.248799 5.105040 6.145830 2.500607 7.011931 1.090933 8.268463 7.145137 2.183286 2.148909 3.060960 3.073464 2.919497 4.392769 5.500391 6.848666 4.829428 4.341067 6.284975 6.505063 7.151363 4.555077 5.066665 6.156841 6.504065 0.000000 6.952068 6.802585 11.126795 5.056404 4.089954 4.987018 4.940006 6.373394 2.611020 6.226357 2.170120 8.294029 1.092398 3.482519 8.845550 9.338608 10.376056 10.201497 9.372334 11.636609 12.679839 13.976185 4.693864 4.747496 5.942737 4.254586 4.960590 6.727640 7.190499 6.462617 2.299981 8.403403 0.000000 7.371166 6.871379 11.457068 5.833398 4.535885 5.576829 6.120955 6.997427 3.205176 6.543088 2.154408 8.557217 1.096659 2.791138 9.099676 9.748596 10.815307 10.548717 9.841506 12.156289 13.227891 14.582780 4.776134 5.533183 7.169148 5.597066 6.171355 7.087659 7.930426 7.118156 3.410244 8.456179 1.774974 0.000000 7.918126 7.272529 12.303227 5.588387 4.538086 5.802628 5.640130 6.629590 3.205445 6.957682 2.154774 9.203813 1.096585 2.791016 9.938198 10.213389 11.365459 11.305802 10.068132 12.611385 13.743580 15.012912 4.825757 5.862413 6.717358 5.234712 5.385869 6.872669 7.586475 6.490127 3.410377 9.148275 1.775103 1.756725 0.000000 7.358871 6.022943 11.840055 5.032751 3.857604 5.350184 5.671030 5.589756 3.241820 6.139675 2.145700 8.438348 2.774829 1.096339 9.426018 9.380252 10.651569 10.753892 9.051129 11.864683 13.102076 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11.765815 8.215149 12.962783 6.416507 14.179524 13.358210 6.475067 5.027664 4.115119 5.127179 5.161954 2.656113 2.158503 1.093007 10.642437 9.280947 9.310052 10.510340 10.894289 9.061043 8.252069 9.979964 11.774705 6.943706 14.023212 14.648135 14.968362 14.178628 13.827705 12.596991 6.956822 7.194149 5.782643 5.902569 4.337990 2.386086 3.105122 1.776629 0.000000 7.963528 9.139618 4.765720 10.697543 11.438922 10.041981 11.221425 10.361549 12.629349 8.983378 13.788519 6.873181 14.963755 14.178343 6.580182 5.700691 4.523209 5.092582 6.208942 3.227112 2.144399 1.096266 11.544112 10.076410 10.539725 11.561512 12.127446 10.199613 9.556002 11.276043 12.627653 7.351681 14.802756 15.325905 15.825895 15.071573 14.533640 13.444292 7.094728 7.105999 6.765603 7.044009 5.584195 3.470966 2.560128 1.754486 1.776452 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:-.2876,-.6501,.1969;.8313,-.1087,-1.6971;-4.6026,-2.3673,.5469;2.548,1.5154,.428;3.3146,.3202,-.0855;1.8923,.124,.4477;2.8769,2.107,1.7854;2.0843,2.5519,-.5768;4.4483,-.2943,.641;.8021,-.2113,-.4826;5.584,-.7691,.1042;-1.4935,-.9817,-.5485;6.6547,-1.3757,.9754;5.9179,-.7562,-1.3647;-2.2251,-2.1322,.1284;-2.4674,.175,-.5299;-3.7058,-.213,-.1171;-3.6581,-1.6508,.2316;-2.0157,1.5212,-.9706;-4.8913,.6355,-.0583;-6.0895,.3082,.4513;-7.2646,1.2338,.4797;3.3646,.2773,-1.1671;1.789,-.3154,1.4319;2.0169,2.6653,2.1679;3.1419,1.3486,2.5232;3.7166,2.8039,1.6958;1.8868,2.1223,-1.5587;1.1718,3.0456,-.2271;2.8582,3.3177,-.6899;4.3335,-.3646,1.7196;-1.2091,-1.2189,-1.5747;6.3792,-1.368,2.0324;6.8537,-2.4123,.6778;7.6006,-.8328,.8607;6.8512,-.2062,-1.5333;6.0922,-1.7782,-1.7214;5.1448,-.3065,-1.9879;-1.8404,-2.2915,1.1395;-2.1681,-3.0773,-.4126;-1.6721,1.4761,-2.0096;-1.1556,1.8429,-.3735;-2.7944,2.2779,-.8878;-4.7713,1.6342,-.4711;-6.2418,-.6777,.8763;-7.6033,1.398,1.5093;-7.0331,2.2037,.0321;-8.1144,.7971,-.0578; 0.6712761 0.1004639 0.0944045 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= 1.86D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.04D-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= 635 634 634 634 635 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.646548264449 -965.646548264469 -0.000000000020 -965.646548264 2 9.613291754284e+02 -5.750029403676e+03 2.071755779900e+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 3.9855 311.09 0.0043 0.000 80 83 0.57879 80 84 0.12084 81 83 0.16202 82 83 -0.34208 -965.500082950 2 Singlet-A 4.0562 305.67 0.0231 0.000 80 83 0.31088 81 83 0.12111 82 83 0.61666 3 Singlet-A 4.2200 293.80 0.2724 0.000 80 83 -0.19608 81 83 0.65551 4 Singlet-A 5.0198 246.99 0.1562 0.000 82 84 -0.47946 82 85 0.50322 5 Singlet-A 5.2950 234.15 0.2654 0.000 78 83 -0.10386 79 83 0.47577 81 84 -0.45574 81 85 0.13559 6 Singlet-A 5.3460 231.92 0.0800 0.000 79 83 0.49536 81 84 0.41957 81 85 -0.20277 82 84 0.13417 7 Singlet-A 5.3817 230.38 0.0235 0.000 80 84 -0.11734 81 84 -0.14529 81 85 0.13480 82 84 0.47024 82 85 0.46304 8 Singlet-A 5.4946 225.65 0.3028 0.000 78 83 -0.15226 80 84 0.34655 80 85 0.17068 81 84 0.20774 81 85 0.49179 9 Singlet-A 5.5185 224.67 0.1540 0.000 77 83 -0.11638 78 83 0.28511 80 83 0.11254 80 84 -0.36614 80 85 -0.20067 81 84 0.13483 81 85 0.39378 82 84 -0.10841 82 85 -0.10143 10 Singlet-A 5.5618 222.92 0.0040 0.000 76 83 -0.10715 77 83 -0.13192 78 83 0.54570 80 84 0.28257 80 85 0.20566 PT15401.100S 2025-01-27T18:22:06.000 -19.17654 -19.12205 -19.12167 -10.31414 -10.27020 -10.24363 -10.20925 -10.19886 -10.19144 -10.18722 -10.18373 -10.17821 -10.17627 -10.17571 -10.17316 -10.16849 -10.16086 -10.15978 -10.15654 -10.15552 -10.15498 -10.15494 -1.11460 -1.05197 -1.03096 -0.88516 -0.87280 -0.80647 -0.80260 -0.76494 -0.74662 -0.73320 -0.70929 -0.68992 -0.68616 -0.67956 -0.67101 -0.63148 -0.58507 -0.57794 -0.55589 -0.55431 -0.53584 -0.52512 -0.50181 -0.49111 -0.48355 -0.47631 -0.46876 -0.45543 -0.44998 -0.44014 -0.43521 -0.42991 -0.42524 -0.42175 -0.42001 -0.41217 -0.40864 -0.40330 -0.39804 -0.39598 -0.38890 -0.38215 -0.37990 -0.37836 -0.37511 -0.36920 -0.36726 -0.36296 -0.36099 -0.35408 -0.35138 -0.32791 -0.31968 -0.31596 -0.31429 -0.29624 -0.28067 -0.26413 -0.23482 -0.22732 -0.06453 -0.01888 -0.01539 0.00533 0.01311 0.01494 0.02041 0.02386 0.02459 0.03226 0.03651 0.04079 0.04339 0.04710 0.04916 0.05360 0.05451 0.05564 0.05828 0.06229 0.06326 0.06739 0.07123 0.07527 0.07987 0.08108 0.08574 0.08625 0.08751 0.09254 0.09436 0.09912 0.10212 0.10337 0.10620 0.11005 0.11607 0.11831 0.12025 0.12355 0.12734 0.13049 0.13352 0.13732 0.13946 0.14172 0.14457 0.14587 0.14926 0.15247 0.15536 0.15729 0.16012 0.16637 0.16759 0.17429 0.17594 0.17808 0.18178 0.18517 0.18705 0.18929 0.19407 0.19521 0.19831 0.20065 0.20188 0.20553 0.21057 0.21358 0.21436 0.21732 0.22029 0.22255 0.22358 0.22501 0.23208 0.23340 0.23373 0.23534 0.23835 0.23910 0.24125 0.24427 0.24709 0.24912 0.25187 0.25483 0.25706 0.25906 0.25973 0.26732 0.26854 0.27046 0.27223 0.27685 0.27946 0.28109 0.28466 0.28758 0.29152 0.29340 0.29621 0.29994 0.30139 0.30397 0.30674 0.31170 0.31775 0.31861 0.31872 0.32509 0.32722 0.32887 0.33100 0.34073 0.34809 0.34857 0.35429 0.36245 0.36655 0.37057 0.37697 0.38030 0.38627 0.39334 0.39895 0.40224 0.40849 0.41019 0.42027 0.42223 0.42657 0.43250 0.43706 0.44253 0.44370 0.45320 0.45979 0.46140 0.46440 0.47341 0.47887 0.48500 0.49049 0.49956 0.50181 0.51312 0.52586 0.52766 0.53954 0.54239 0.54451 0.55244 0.55539 0.56672 0.57375 0.57788 0.58036 0.58994 0.59367 0.59882 0.60558 0.61237 0.61648 0.61987 0.62106 0.62530 0.62840 0.63112 0.63528 0.64113 0.64336 0.64791 0.65173 0.66219 0.66319 0.66619 0.67172 0.67376 0.67611 0.68006 0.68690 0.68964 0.69621 0.69753 0.70325 0.70581 0.70829 0.71204 0.71471 0.72156 0.72511 0.73063 0.73230 0.73798 0.74189 0.74404 0.74562 0.75236 0.75522 0.76152 0.76215 0.76612 0.77120 0.77750 0.78612 0.79546 0.80513 0.80654 0.81582 0.81890 0.82659 0.83868 0.84323 0.85314 0.86808 0.87769 0.88098 0.88641 0.89569 0.90652 0.91678 0.92329 0.93358 0.94345 0.94877 0.95980 0.96834 0.97444 0.98280 0.99656 1.00682 1.01153 1.02552 1.04232 1.05483 1.06514 1.07248 1.08624 1.09162 1.09773 1.10041 1.10944 1.11393 1.11989 1.14547 1.14972 1.16182 1.17133 1.18180 1.18434 1.20624 1.20809 1.23916 1.25020 1.25600 1.25967 1.27879 1.28131 1.31246 1.32280 1.33156 1.35134 1.35988 1.37279 1.37735 1.38686 1.39926 1.40431 1.40658 1.41811 1.42595 1.43693 1.45527 1.45837 1.46452 1.46852 1.46881 1.46992 1.47377 1.47962 1.48461 1.50488 1.50687 1.51794 1.51926 1.52342 1.53039 1.53649 1.54900 1.56229 1.56573 1.56765 1.57146 1.57735 1.58211 1.58650 1.58876 1.59314 1.59847 1.60354 1.61005 1.61998 1.62614 1.63162 1.63920 1.65340 1.65785 1.66426 1.67013 1.67671 1.67944 1.68813 1.69592 1.69660 1.70273 1.70814 1.71630 1.72169 1.73258 1.73639 1.74604 1.75044 1.75991 1.76525 1.77128 1.77976 1.78061 1.78760 1.80037 1.80065 1.80516 1.82097 1.82318 1.84112 1.84436 1.85690 1.86420 1.87697 1.88889 1.89580 1.90371 1.90570 1.92431 1.92904 1.93859 1.95047 1.96699 1.97136 1.98604 2.00691 2.01413 2.02508 2.03227 2.04633 2.04955 2.05243 2.05504 2.06385 2.07121 2.08785 2.09653 2.10235 2.10930 2.11894 2.12742 2.14179 2.14700 2.15031 2.16911 2.17327 2.18092 2.18650 2.18996 2.20201 2.22086 2.24183 2.24815 2.26400 2.28590 2.29449 2.31761 2.32682 2.33387 2.35050 2.35823 2.36433 2.37190 2.39425 2.41076 2.41195 2.42486 2.43080 2.44252 2.45225 2.45480 2.47532 2.47780 2.48360 2.49942 2.50942 2.51336 2.51662 2.52427 2.52756 2.53265 2.54299 2.54494 2.55147 2.55392 2.55934 2.56829 2.57280 2.58161 2.58378 2.58743 2.59789 2.60247 2.61806 2.62609 2.63089 2.64133 2.66066 2.66412 2.66973 2.67962 2.68697 2.69535 2.71098 2.71840 2.73169 2.74139 2.75179 2.75869 2.76993 2.77749 2.79097 2.80454 2.80893 2.82188 2.83642 2.84470 2.85004 2.85831 2.87164 2.87613 2.88543 2.89275 2.90073 2.91644 2.92823 2.93263 2.94019 2.95294 2.96499 2.97392 2.97692 2.98374 3.00155 3.02035 3.04809 3.05542 3.06433 3.07418 3.08064 3.09125 3.10865 3.11463 3.13602 3.15528 3.16295 3.18627 3.19647 3.21670 3.23571 3.24433 3.25136 3.27172 3.29549 3.31521 3.34030 3.34605 3.36391 3.36880 3.45321 3.48285 3.54484 3.58001 3.58108 3.61764 3.65819 3.66431 3.68267 3.70379 3.76001 3.76925 3.79335 3.80310 3.80999 3.81591 3.83144 3.83610 3.84232 3.84657 3.84978 3.85620 3.85891 3.87228 3.92617 3.95530 4.05037 4.10547 4.15477 4.16930 4.22923 4.26453 4.28121 4.31274 4.32244 4.40652 4.51226 4.55907 4.57079 4.59814 5.06262 5.09911 5.13837 5.21635 5.28846 5.38608 5.66175 5.72871 5.90788 23.62943 23.69696 23.80598 23.81191 23.83325 23.86167 23.87927 23.89544 23.92247 23.94186 23.96657 23.97701 23.99658 23.99813 24.00401 24.01917 24.14500 24.24005 24.24920 49.93163 50.01327 50.02349 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 0.123357 -0.341298 -0.422088 0.286947 0.569612 -0.156018 -0.560176 -0.608751 -0.183494 -0.399772 0.145629 -0.454671 -0.643520 -0.776894 -0.673345 0.856372 0.803815 -0.263548 -0.728230 -0.143999 -0.226388 -0.705412 0.168816 0.194011 0.164536 0.153611 0.160610 0.157622 0.159383 0.163544 0.139587 0.244625 0.150858 0.158317 0.160242 0.164310 0.163161 0.151790 0.235740 0.222790 0.201678 0.195646 0.174948 0.163052 0.170118 0.164710 0.151542 0.166621 0.00000 3.9711 4.2632 0.7961 5.8804 -136.8906 -135.6942 -137.1048 -21.0519 7.8853 2.1701 -0.3274 0.8690 -0.5416 -21.0519 7.8853 2.1701 114.4976 21.9710 12.2667 37.6692 101.8631 -16.0510 3.8289 -3.4166 -13.8647 -9.5272 -12962.0424 -1700.8213 -787.1634 -694.0287 -82.9131 -118.8600 27.4570 15.1664 -10.5923 -2730.0454 -2384.4591 -407.5546 54.8507 40.5624 1.9244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2025-01-27T00:00:00.000 0 Electronic spectrum Allethrin_RR CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6465483 RMSD=5.498e-09 PG=C01 [X(C19H26O3)] 0 -0.1896191195 -0.6134842296 0.1114373034 0 0.9496038951 0.1888298987 -1.67479994 0 -4.5151187309 -2.3388544024 0.1722090068 0 2.6529183897 1.4800996459 0.6772854565 0 3.4192238316 0.3670015724 0.0036893117 0 1.9910589255 0.1040289691 0.4904267424 0 2.9713802931 1.8680387003 2.1086858598 0 2.2033484088 2.6531254681 -0.1716443168 0 4.5433167006 -0.3521087129 0.6440119508 0 0.9084004529 -0.0875569923 -0.4880393944 0 5.681973843 -0.7509977481 0.0543520222 0 -1.3898030634 -0.827411344 -0.6845902068 0 6.7417274855 -1.4828718384 0.8384153401 0 6.0299739638 -0.5284783696 -1.3943568728 0 -2.1327607363 -2.0592459003 -0.1870397235 0 -2.3588386737 0.319997761 -0.5079764137 0 -3.602755378 -0.1164323084 -0.1664366331 0 -3.5645579935 -1.5896470488 -0.0282298121 0 -1.8971425369 1.7130708047 -0.7460256057 0 -4.7851020438 0.7214574407 0.0035954595 0 -5.9894694277 0.3309280254 0.4501650632 0 -7.1607815502 1.249350488 0.601299994 0 3.4793431651 0.4801162079 -1.0723577211 0 1.8765244806 -0.4720189133 1.4000881255 0 2.1101994943 2.3701921989 2.5600356289 0 3.2260725889 1.0097579493 2.7316997925 0 3.8149828135 2.565778973 2.1278400436 0 2.0133528563 2.370659407 -1.2069641658 0 1.2896634513 3.096466329 0.2375419843 0 2.9815225849 3.4228938359 -0.1663286515 0 4.417893808 -0.576454642 1.7001128293 0 -1.0966765739 -0.9158464873 -1.7316775765 0 6.4562256423 -1.6260444587 1.8830802499 0 6.9390413765 -2.4668932509 0.3963408199 0 7.6909595061 -0.9344777794 0.8115583557 0 6.9672153309 0.034773998 -1.473635945 0 6.2032683589 -1.4893642891 -1.8931074454 0 5.2648102803 0.0106541069 -1.9529822573 0 -1.7584618881 -2.364772134 0.7939090082 0 -2.0746488981 -2.916839884 -0.858147644 0 -1.5438329061 1.8162291646 -1.7776982765 0 -1.041371534 1.9405677367 -0.1013091398 0 -2.6733654927 2.4544033721 -0.5619151424 0 -4.6568756688 1.7685431572 -0.2598549932 0 -6.1501121101 -0.7051347198 0.7272255514 0 -7.508621049 1.2653926741 1.640816166 0 -6.9209109716 2.2723405606 0.3002704492 0 -8.0072974945 0.8994729102 -0.0010260556 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.1896,-.6135,.1114;.9496,.1888,-1.6748;-4.5151,-2.3389,.1722;2.6529,1.4801,.6773;3.4192,.367,.0037;1.9911,.104,.4904;2.9714,1.868,2.1087;2.2033,2.6531,-.1716;4.5433,-.3521,.644;.9084,-.0876,-.488;5.682,-.751,.0544;-1.3898,-.8274,-.6846;6.7417,-1.4829,.8384;6.03,-.5285,-1.3944;-2.1328,-2.0592,-.187;-2.3588,.32,-.508;-3.6028,-.1164,-.1664;-3.5646,-1.5896,-.0282;-1.8971,1.7131,-.746;-4.7851,.7215,.0036;-5.9895,.3309,.4502;-7.1608,1.2493,.6013;3.4793,.4801,-1.0724;1.8765,-.472,1.4001;2.1102,2.3702,2.56;3.2261,1.0098,2.7317;3.815,2.5658,2.1278;2.0134,2.3707,-1.207;1.2897,3.0965,.2375;2.9815,3.4229,-.1663;4.4179,-.5765,1.7001;-1.0967,-.9158,-1.7317;6.4562,-1.626,1.8831;6.939,-2.4669,.3963;7.691,-.9345,.8116;6.9672,.0348,-1.4736;6.2033,-1.4894,-1.8931;5.2648,.0107,-1.953;-1.7585,-2.3648,.7939;-2.0746,-2.9168,-.8581;-1.5438,1.8162,-1.7777;-1.0414,1.9406,-.1013;-2.6734,2.4544,-.5619;-4.6569,1.7685,-.2599;-6.1501,-.7051,.7272;-7.5086,1.2654,1.6408;-6.9209,2.2723,.3003;-8.0073,.8995,-.001; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Allethrin_RR CONF8 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 1751.3296151689 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 -0.0473128172 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265432 0.000000 4.657311 6.297922 0.000000 3.575374 3.178201 8.137584 0.000000 3.741218 2.991336 8.384739 1.509948 0.000000 2.326761 2.404169 6.956960 1.538358 1.531575 0.000000 4.487636 4.606744 8.803156 1.516846 2.623869 2.586798 0.000000 4.059208 3.147079 8.377106 1.516174 2.595276 2.642215 2.531035 0.000000 4.769972 4.310948 9.285742 2.632812 1.480107 2.597243 3.089548 3.895148 0.000000 1.357063 1.219216 5.909216 2.618945 2.598587 1.471819 3.850094 3.047677 3.816300 0.000000 5.873480 5.125287 10.320653 3.813269 2.524386 3.813671 4.292663 4.872367 1.342889 4.849881 0.000000 1.455976 2.736071 3.575774 4.850042 5.002708 3.698442 5.838473 5.028716 6.098607 2.422345 7.110689 0.000000 7.023382 6.531427 11.308984 5.052081 3.893306 5.020777 5.201702 6.222827 2.479804 6.142808 1.507804 8.298853 0.000000 6.399842 5.138418 10.813444 4.441913 3.093935 4.501701 5.231596 5.124519 2.529072 5.219803 1.506445 7.459639 2.530362 0.000000 2.440310 4.094905 2.425463 6.014711 6.061979 4.705806 6.837118 6.403790 6.940819 3.636869 7.927160 1.522156 8.952112 8.392324 0.000000 2.441429 3.510623 3.490228 5.279052 5.800864 4.468228 6.136333 5.135188 7.029833 3.292621 8.131292 1.512207 9.374615 8.478075 2.411413 0.000000 3.460314 4.805447 2.426159 6.511086 7.040656 5.636562 7.234194 6.432831 8.189680 4.522697 9.309007 2.381414 10.482615 9.719416 2.436357 1.361782 0.000000 3.516051 5.123654 1.226806 6.969800 7.252772 5.831160 7.696784 7.161734 8.229280 4.740787 9.284853 2.396116 10.343210 9.749227 1.515185 2.308822 1.480176 0.000000 3.010604 3.360044 4.910708 4.773169 5.535136 4.385880 5.645875 4.245897 6.904831 3.343634 8.009697 2.591374 9.346367 8.263416 3.820779 1.486769 2.567512 3.768747 0.000000 4.786665 5.998963 3.076821 7.506900 8.211979 6.821626 8.118440 7.252620 9.411805 5.771670 10.570259 3.794819 11.765364 10.976451 3.847540 2.511898 1.459080 2.613799 3.144128 0.000000 5.885993 7.258540 3.062468 8.721413 9.419350 7.983855 9.241765 8.538238 10.556690 6.973949 11.728164 4.877125 12.865612 12.190482 4.581830 3.754948 2.505341 3.130122 4.482001 1.342549 0.000000 7.232373 8.490211 4.478712 9.816706 10.633541 9.223895 10.262343 9.500261 11.813230 8.251405 13.009109 6.266630 14.170428 13.458802 6.070361 5.015261 3.887716 4.624829 5.453093 2.505948 1.496099 0.000000 4.007320 2.616747 8.567786 2.178118 1.083645 2.190600 3.507619 2.676082 2.184162 2.696929 2.763458 5.056538 4.259991 2.761642 6.223171 5.867583 7.164683 7.415569 5.525692 8.337684 9.591598 10.798384 0.000000 2.439177 3.278847 6.770957 2.221711 2.243615 1.082790 2.678934 3.513358 2.774493 2.156409 4.046020 3.891154 5.000750 5.006321 4.594848 4.712356 5.709899 5.735378 4.860142 6.910271 7.963726 9.234396 3.096543 0.000000 4.493008 4.902974 8.471817 2.152105 3.501603 3.071314 1.094307 2.747873 4.123364 4.095804 5.364499 5.744761 6.265870 6.277272 6.720793 5.795541 6.801089 7.387985 5.236472 7.536504 8.614801 9.541699 4.317548 3.078676 0.000000 4.600830 5.027273 8.814207 2.184112 2.809357 2.714573 1.090716 3.489417 2.819265 4.116118 4.037314 6.029306 4.707182 5.220381 6.830441 6.493266 7.503359 7.777325 6.231898 8.467856 9.518005 10.605788 3.849093 2.406269 1.767887 0.000000 5.496402 5.321687 9.862581 2.152487 3.082736 3.473908 1.094931 2.809381 3.353548 4.725594 4.334284 6.820066 5.159460 5.185218 7.881953 7.078639 8.214670 8.739212 6.450937 9.048502 10.194922 11.159333 3.834568 3.676338 1.769557 1.769933 0.000000 3.936544 2.472006 8.167165 2.180032 2.730714 2.831827 3.487690 1.089850 4.152144 2.789373 4.979402 4.699149 6.433569 4.957153 6.152606 4.879534 6.229687 6.941652 3.992100 7.099599 8.423286 9.417637 2.396122 3.859568 3.768245 4.340025 3.795374 0.000000 3.995987 3.496719 7.952514 2.159741 3.469826 3.083924 2.799712 1.094899 4.758587 3.287831 5.841997 4.840112 7.145375 6.186587 6.202792 4.645013 5.866999 6.752315 3.610668 6.526728 7.789685 8.657608 3.654562 3.798685 2.568021 3.784819 3.198764 1.771192 0.000000 5.140588 4.106501 9.461077 2.143389 3.091758 3.525225 2.755607 1.094590 4.164913 4.089572 4.976194 6.119001 6.262203 5.139499 7.497345 6.185802 7.475262 8.245957 5.202011 8.224785 9.508891 10.400956 3.119079 4.341086 3.049663 3.779100 2.586989 1.768466 1.769761 0.000000 4.873852 4.899462 9.232511 2.896676 2.182958 2.795698 2.869648 4.340262 1.086927 4.164562 2.082521 6.283242 2.638999 3.489534 6.976467 7.183550 8.247814 8.230022 7.148790 9.447639 10.521356 11.773134 3.111882 2.561148 3.840267 2.236220 3.228016 4.787316 5.041358 4.641288 0.000000 2.076355 2.326115 4.163590 5.059953 5.005053 3.938528 6.248799 5.105040 6.145830 2.500607 7.011931 1.090933 8.268463 7.145137 2.183286 2.148909 3.060960 3.073464 2.919497 4.392769 5.500391 6.848666 4.829428 4.341067 6.284975 6.505063 7.151363 4.555077 5.066665 6.156841 6.504065 0.000000 6.952068 6.802585 11.126795 5.056404 4.089954 4.987018 4.940006 6.373394 2.611020 6.226357 2.170120 8.294029 1.092398 3.482519 8.845550 9.338608 10.376056 10.201497 9.372334 11.636609 12.679839 13.976185 4.693864 4.747496 5.942737 4.254586 4.960590 6.727640 7.190499 6.462617 2.299981 8.403403 0.000000 7.371166 6.871379 11.457068 5.833398 4.535885 5.576829 6.120955 6.997427 3.205176 6.543088 2.154408 8.557217 1.096659 2.791138 9.099676 9.748596 10.815307 10.548717 9.841506 12.156289 13.227891 14.582780 4.776134 5.533183 7.169148 5.597066 6.171355 7.087659 7.930426 7.118156 3.410244 8.456179 1.774974 0.000000 7.918126 7.272529 12.303227 5.588387 4.538086 5.802628 5.640130 6.629590 3.205445 6.957682 2.154774 9.203813 1.096585 2.791016 9.938198 10.213389 11.365459 11.305802 10.068132 12.611385 13.743580 15.012912 4.825757 5.862413 6.717358 5.234712 5.385869 6.872669 7.586475 6.490127 3.410377 9.148275 1.775103 1.756725 0.000000 7.358871 6.022943 11.840055 5.032751 3.857604 5.350184 5.671030 5.589756 3.241820 6.139675 2.145700 8.438348 2.774829 1.096339 9.426018 9.380252 10.651569 10.753892 9.051129 11.864683 13.102076 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5.028557 6.502618 6.245874 4.142836 6.364403 6.323612 7.559960 6.376080 6.278992 7.542320 6.493586 2.985956 8.319441 8.707184 9.557072 9.329364 8.448405 7.906606 0.000000 3.130316 4.411146 2.711382 6.636304 6.458252 5.241592 7.560395 7.056703 7.254778 4.128003 8.104858 2.205640 9.091924 8.466209 1.090518 3.268104 3.264331 2.161026 4.634669 4.618048 5.252190 6.734677 6.513987 5.166096 7.559738 7.510181 8.582715 6.692614 6.977033 8.138532 7.360381 2.392375 9.052972 9.111685 10.103702 9.531325 8.463613 7.977252 1.770323 0.000000 3.362475 2.979303 5.467668 4.873669 5.468595 4.535579 5.957669 4.161871 6.900707 3.361706 7.884120 2.864864 9.294010 7.937705 4.230406 2.124885 3.251231 4.329430 1.095362 3.857118 5.189719 6.126263 5.245474 5.199351 5.698663 6.613400 6.673227 3.645093 3.705253 5.065247 7.304950 2.768809 9.447300 9.748371 9.977576 8.700803 8.423648 7.046165 4.913248 4.850699 0.000000 2.700727 3.083576 5.518622 3.803422 4.731178 3.594254 4.581650 3.322784 6.082813 2.839799 7.243765 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11.455313 10.217471 5.157084 5.383183 3.463691 3.623065 2.120367 0.000000 5.992918 7.548170 2.377033 9.070341 9.656354 8.184710 9.577645 9.047993 10.699578 7.188941 11.851292 4.966761 12.915757 12.364741 4.336889 4.117083 2.763011 2.835166 5.109397 2.102869 1.084433 2.203933 9.867610 8.058162 9.002754 9.740206 10.581291 8.935534 8.369123 10.061104 10.613473 5.623861 12.692668 13.211329 13.843228 13.321244 12.652556 11.747184 4.695257 4.900454 5.818052 5.812525 4.871584 3.053386 0.000000 7.709537 9.148435 4.910037 10.209377 11.086257 9.639299 10.507736 9.976631 12.200784 8.786851 13.437801 6.872210 14.535104 13.990132 6.579829 5.659624 4.520109 5.147096 6.114419 3.223959 2.144457 1.096286 11.345190 9.547644 9.725598 10.793008 11.408427 9.999973 9.095703 10.861109 12.068044 7.566013 14.263101 14.973765 15.380323 14.858132 14.425436 13.328552 6.852713 7.298215 6.896982 6.731729 5.444765 3.463836 2.561869 0.000000 7.326250 8.377764 5.202630 9.613948 10.518396 9.173927 10.064356 9.144387 11.765815 8.215149 12.962783 6.416507 14.179524 13.358210 6.475067 5.027664 4.115119 5.127179 5.161954 2.656113 2.158503 1.093007 10.642437 9.280947 9.310052 10.510340 10.894289 9.061043 8.252069 9.979964 11.774705 6.943706 14.023212 14.648135 14.968362 14.178628 13.827705 12.596991 6.956822 7.194149 5.782643 5.902569 4.337990 2.386086 3.105122 1.776629 0.000000 7.963528 9.139618 4.765720 10.697543 11.438922 10.041981 11.221425 10.361549 12.629349 8.983378 13.788519 6.873181 14.963755 14.178343 6.580182 5.700691 4.523209 5.092582 6.208942 3.227112 2.144399 1.096266 11.544112 10.076410 10.539725 11.561512 12.127446 10.199613 9.556002 11.276043 12.627653 7.351681 14.802756 15.325905 15.825895 15.071573 14.533640 13.444292 7.094728 7.105999 6.765603 7.044009 5.584195 3.470966 2.560128 1.754486 1.776452 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:-.2876,-.6501,.1969;.8313,-.1087,-1.6971;-4.6026,-2.3673,.5469;2.548,1.5154,.428;3.3146,.3202,-.0855;1.8923,.124,.4477;2.8769,2.107,1.7854;2.0843,2.5519,-.5768;4.4483,-.2943,.641;.8021,-.2113,-.4826;5.584,-.7691,.1042;-1.4935,-.9817,-.5485;6.6547,-1.3757,.9754;5.9179,-.7562,-1.3647;-2.2251,-2.1322,.1284;-2.4674,.175,-.5299;-3.7058,-.213,-.1171;-3.6581,-1.6508,.2316;-2.0157,1.5212,-.9706;-4.8913,.6355,-.0583;-6.0895,.3082,.4513;-7.2646,1.2338,.4797;3.3646,.2773,-1.1671;1.789,-.3154,1.4319;2.0169,2.6653,2.1679;3.1419,1.3486,2.5232;3.7166,2.8039,1.6958;1.8868,2.1223,-1.5587;1.1718,3.0456,-.2271;2.8582,3.3177,-.6899;4.3335,-.3646,1.7196;-1.2091,-1.2189,-1.5747;6.3792,-1.368,2.0324;6.8537,-2.4123,.6778;7.6006,-.8328,.8607;6.8512,-.2062,-1.5333;6.0922,-1.7782,-1.7214;5.1448,-.3065,-1.9879;-1.8404,-2.2915,1.1395;-2.1681,-3.0773,-.4126;-1.6721,1.4761,-2.0096;-1.1556,1.8429,-.3735;-2.7944,2.2779,-.8878;-4.7713,1.6342,-.4711;-6.2418,-.6777,.8763;-7.6033,1.398,1.5093;-7.0331,2.2037,.0321;-8.1144,.7971,-.0578; 0.6712761 0.1004639 0.0944045 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= 1.09D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 3.74D-07 NBFU= 1090 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= 1146 1144 1144 1146 1146 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.653377682488 -965.709434202771 -0.056056520282 -965.709489410002 -0.000055207232 -965.709645550464 -0.000156140462 -965.709664865386 -0.000019314922 -965.709668368222 -0.000003502837 -965.709668478737 -0.000000110515 -965.709668506784 -0.000000028047 -965.709668507032 -0.000000000248 -965.709668507242 -0.000000000210 -965.709668507235 0.000000000007 -965.709668507322 -0.000000000086 -965.709668507 12 9.610749039700e+02 -5.750080718830e+03 2.071998246270e+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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1.51125 1.52046 1.52589 1.52630 1.53280 1.53824 1.54177 1.54856 1.55152 1.56162 1.56771 1.57227 1.57789 1.58263 1.58733 1.59393 1.60103 1.60233 1.61186 1.61502 1.62686 1.63228 1.64098 1.64876 1.65728 1.66387 1.67478 1.67584 1.68170 1.68946 1.69074 1.70048 1.70223 1.71367 1.72397 1.72825 1.73565 1.74185 1.74384 1.75618 1.76144 1.76293 1.78049 1.78951 1.79676 1.80232 1.81534 1.82547 1.83210 1.83659 1.85496 1.86594 1.86796 1.87000 1.87564 1.88606 1.89991 1.91016 1.92002 1.92135 1.92926 1.94295 1.94608 1.95062 1.95826 1.96400 1.96998 1.97510 1.98178 1.99580 2.00002 2.00255 2.01722 2.02315 2.03417 2.03568 2.03885 2.06061 2.06448 2.06597 2.07333 2.08903 2.09087 2.10314 2.10905 2.11748 2.13610 2.13877 2.14594 2.15560 2.16388 2.17242 2.17696 2.18663 2.19108 2.19261 2.21018 2.21901 2.22374 2.23063 2.23701 2.24887 2.25871 2.26604 2.27408 2.28466 2.29292 2.30497 2.31322 2.31817 2.33465 2.33741 2.34291 2.36103 2.37310 2.38565 2.38763 2.39800 2.42093 2.42357 2.44174 2.45550 2.47055 2.47764 2.48975 2.50720 2.52805 2.53520 2.54230 2.55787 2.59149 2.60049 2.62166 2.64608 2.65406 2.65836 2.67326 2.69477 2.69943 2.70562 2.71071 2.72682 2.74908 2.77333 2.78269 2.78997 2.80188 2.81235 2.81659 2.82230 2.82485 2.82769 2.83728 2.84046 2.84850 2.85255 2.86062 2.87166 2.88212 2.89454 2.89511 2.90339 2.91064 2.91145 2.92009 2.92525 2.93335 2.94423 2.94492 2.96018 2.96298 2.96648 2.97978 2.98137 2.98813 2.99281 2.99837 3.00057 3.00734 3.01270 3.02368 3.03399 3.03488 3.04408 3.05093 3.05202 3.05668 3.06268 3.07058 3.08048 3.08619 3.09097 3.09268 3.10367 3.10724 3.11074 3.12238 3.13333 3.13498 3.14887 3.15468 3.16035 3.17083 3.17649 3.18315 3.18725 3.19439 3.19765 3.20390 3.21571 3.22498 3.22709 3.23469 3.24286 3.24622 3.25182 3.25965 3.26307 3.27098 3.27342 3.27858 3.27910 3.28802 3.28969 3.29535 3.30599 3.31303 3.31924 3.32595 3.33319 3.33873 3.34362 3.34625 3.35261 3.35666 3.36223 3.36812 3.37320 3.37475 3.38271 3.39695 3.40244 3.41671 3.42392 3.43091 3.43616 3.44869 3.45897 3.46936 3.47733 3.50179 3.50577 3.51592 3.51933 3.52925 3.53857 3.54068 3.56771 3.57111 3.58165 3.58240 3.58855 3.59461 3.59883 3.60262 3.62719 3.62856 3.63819 3.64645 3.65557 3.66100 3.68517 3.69244 3.69438 3.69850 3.70566 3.71483 3.72661 3.73446 3.73792 3.74019 3.75428 3.75880 3.75958 3.77448 3.78247 3.80437 3.81090 3.82757 3.84235 3.84778 3.85983 3.86904 3.87659 3.89066 3.90995 3.91619 3.92150 3.93319 3.93565 3.94251 3.95837 3.96407 3.98086 3.98858 3.99336 4.00552 4.01218 4.04327 4.05124 4.05676 4.06281 4.06993 4.07797 4.08686 4.10494 4.12492 4.13311 4.14116 4.15830 4.16602 4.17407 4.19676 4.20688 4.21353 4.24021 4.24919 4.25637 4.26854 4.27407 4.28082 4.28981 4.30848 4.31277 4.33516 4.33980 4.34259 4.34546 4.34952 4.35159 4.35929 4.36213 4.36667 4.36902 4.37266 4.38082 4.38195 4.38384 4.38756 4.39464 4.40424 4.41277 4.42814 4.43545 4.43730 4.44156 4.44780 4.45177 4.46854 4.47919 4.48757 4.50074 4.50694 4.50809 4.51989 4.52520 4.53227 4.54368 4.54964 4.55861 4.56262 4.56905 4.57368 4.57858 4.59076 4.59280 4.60069 4.60585 4.62021 4.62701 4.63552 4.65003 4.65854 4.66298 4.67253 4.67665 4.68613 4.70230 4.70644 4.72967 4.74013 4.75986 4.76536 4.77933 4.78090 4.79078 4.79351 4.80598 4.81468 4.81956 4.85726 4.87342 4.89218 4.90751 4.91504 4.94431 4.95908 4.98782 5.00115 5.02951 5.07726 5.10015 5.10587 5.11604 5.12484 5.17422 5.21336 5.23398 5.30832 5.32000 5.34042 5.35019 5.37809 5.40458 5.43862 5.44435 5.47413 5.50373 5.51477 5.54166 5.54327 5.55530 5.56433 5.59077 5.60128 5.62710 5.63460 5.65124 5.66430 5.69541 5.70977 5.72201 5.73949 5.75027 5.76504 5.76608 5.77037 5.77397 5.78010 5.78629 5.80143 5.80590 5.81610 5.82025 5.82814 5.84973 5.85835 5.86725 5.88144 5.91000 5.92392 5.96798 6.01732 6.02647 6.04617 6.12768 6.16923 6.23343 6.29928 6.34502 6.44416 6.61480 6.61657 6.75312 6.95009 7.07563 7.10281 7.12010 7.14069 7.14785 7.17413 7.19363 7.20052 7.23525 7.23712 7.25722 7.27791 7.29271 7.29369 7.30208 7.30574 7.31137 7.32517 7.35225 7.35730 7.36984 7.38044 7.38714 7.40387 7.41614 7.43107 7.44140 7.45105 7.46074 7.46259 7.47485 7.50170 7.50825 7.51795 7.57124 7.58023 7.58382 7.61014 7.61894 7.64416 7.66106 7.67189 7.71727 7.71966 7.72621 7.74603 7.75723 7.76491 7.77742 7.79076 7.80696 7.81212 7.83307 7.85644 7.86604 7.89179 7.93206 7.93801 7.94587 7.96923 7.99803 8.02589 8.03015 8.05284 8.05845 8.06415 8.07481 8.08396 8.09956 8.10675 8.11493 8.12485 8.13358 8.14770 8.15770 8.16641 8.23544 8.24301 8.28368 8.31252 8.34098 8.40590 8.42276 8.45319 8.46460 8.49825 8.60385 8.61098 8.62514 8.65032 8.70336 8.74323 8.76167 8.81610 9.04360 9.30197 14.40171 14.43612 14.44369 14.45480 14.47183 14.49956 14.61220 14.66332 14.69123 14.79854 14.81141 14.97375 15.03819 15.09997 15.22019 24.20654 24.25917 24.32838 24.34319 24.44963 24.45610 24.46633 24.53234 24.54195 24.54601 24.59697 24.66948 24.69871 24.76559 25.07942 25.15299 25.56778 25.72674 25.75095 50.25770 50.41443 50.50124 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 -0.526125 -0.783498 -0.889282 0.351086 0.300605 -0.213330 -0.482654 -0.583655 -0.662011 0.443160 0.447699 0.700120 -0.586904 -0.561067 -0.296748 0.274274 0.280474 -0.117076 -0.599605 -0.074593 -0.143094 -0.566147 0.149605 0.136113 0.153686 0.162173 0.153978 0.166619 0.163856 0.149724 0.153396 0.176130 0.141940 0.167812 0.169121 0.166596 0.165593 0.164796 0.200077 0.172975 0.187004 0.230350 0.160942 0.147128 0.163578 0.167200 0.146990 0.170991 -0.00000 3.9252 4.2433 0.8369 5.8407 -136.9433 -135.6075 -136.8874 -20.8660 7.7948 2.1791 -0.4639 0.8719 -0.4080 -20.8660 7.7948 2.1791 112.4842 21.2004 11.8359 37.5974 101.3281 -16.7324 2.7999 -3.4949 -13.6868 -9.4731 -12969.6201 -1700.5378 -786.5441 -678.8440 -82.7091 -117.0472 27.4820 14.1229 -10.5971 -2726.8399 -2383.4135 -407.7196 55.3239 39.6708 2.1526 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2025-01-27T00:00:00.000 0 Single Point Allethrin_RR CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7096685 RMSD=1.519e-09 Dipole=1.5482731,1.5958237,0.5800902 Quadrupole=-0.5894687,0.3491715,0.2402973,-16.1966898,3.5019663,1.5258976 PG=C01 [X(C19H26O3)] 0 -0.1896191195 -0.6134842296 0.1114373034 0 0.9496038951 0.1888298987 -1.67479994 0 -4.5151187309 -2.3388544024 0.1722090068 0 2.6529183897 1.4800996459 0.6772854565 0 3.4192238316 0.3670015724 0.0036893117 0 1.9910589255 0.1040289691 0.4904267424 0 2.9713802931 1.8680387003 2.1086858598 0 2.2033484088 2.6531254681 -0.1716443168 0 4.5433167006 -0.3521087129 0.6440119508 0 0.9084004529 -0.0875569923 -0.4880393944 0 5.681973843 -0.7509977481 0.0543520222 0 -1.3898030634 -0.827411344 -0.6845902068 0 6.7417274855 -1.4828718384 0.8384153401 0 6.0299739638 -0.5284783696 -1.3943568728 0 -2.1327607363 -2.0592459003 -0.1870397235 0 -2.3588386737 0.319997761 -0.5079764137 0 -3.602755378 -0.1164323084 -0.1664366331 0 -3.5645579935 -1.5896470488 -0.0282298121 0 -1.8971425369 1.7130708047 -0.7460256057 0 -4.7851020438 0.7214574407 0.0035954595 0 -5.9894694277 0.3309280254 0.4501650632 0 -7.1607815502 1.249350488 0.601299994 0 3.4793431651 0.4801162079 -1.0723577211 0 1.8765244806 -0.4720189133 1.4000881255 0 2.1101994943 2.3701921989 2.5600356289 0 3.2260725889 1.0097579493 2.7316997925 0 3.8149828135 2.565778973 2.1278400436 0 2.0133528563 2.370659407 -1.2069641658 0 1.2896634513 3.096466329 0.2375419843 0 2.9815225849 3.4228938359 -0.1663286515 0 4.417893808 -0.576454642 1.7001128293 0 -1.0966765739 -0.9158464873 -1.7316775765 0 6.4562256423 -1.6260444587 1.8830802499 0 6.9390413765 -2.4668932509 0.3963408199 0 7.6909595061 -0.9344777794 0.8115583557 0 6.9672153309 0.034773998 -1.473635945 0 6.2032683589 -1.4893642891 -1.8931074454 0 5.2648102803 0.0106541069 -1.9529822573 0 -1.7584618881 -2.364772134 0.7939090082 0 -2.0746488981 -2.916839884 -0.858147644 0 -1.5438329061 1.8162291646 -1.7776982765 0 -1.041371534 1.9405677367 -0.1013091398 0 -2.6733654927 2.4544033721 -0.5619151424 0 -4.6568756688 1.7685431572 -0.2598549932 0 -6.1501121101 -0.7051347198 0.7272255514 0 -7.508621049 1.2653926741 1.640816166 0 -6.9209109716 2.2723405606 0.3002704492 0 -8.0072974945 0.8994729102 -0.0010260556