Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Propargite CONF135 octanol EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 94 94 692 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C19H26O4S)] C1[X(C19H26O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 324.26589999999976 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;1;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/rA:50nS0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6997,1.9667,-1.2083;.7474,-2.135,-.1165;3.0735,.6843,-.308;1.9301,2.8959,-.0842;1.6937,1.5824,-2.2043;1.831,-1.3744,-.6391;2.0678,-.1734,.2873;3.0408,-2.2923,-.6928;2.5877,-.5881,1.6527;3.5323,-2.7117,.6884;3.808,-1.4983,1.5689;-4.6005,-.1657,.1546;-.5089,-1.6214,-.1262;-3.1707,-.677,.0175;-1.4079,-2.165,.7899;-.9512,-.6239,-.984;-2.7088,-1.7008,.8509;-2.2624,-.165,-.9006;-5.5822,-1.306,-.1426;-4.8196,.3358,1.5876;-4.8962,.9884,-.8027;.5197,3.1454,-.1345;-.1813,2.4628,.9422;-.779,1.8959,1.8166;1.6018,-1.0312,-1.6523;1.1391,.3872,.4174;2.7994,-3.164,-1.3057;3.8377,-1.7622,-1.2214;1.7778,-1.1035,2.1763;2.802,.3096,2.2374;2.7927,-3.3571,1.1706;4.4384,-3.312,.5811;4.664,-.9431,1.174;4.0896,-1.8171,2.5747;-1.0786,-2.9504,1.4598;-.2951,-.1706,-1.7141;-3.3731,-2.1477,1.5812;-2.5543,.6244,-1.5802;-6.6143,-.9615,-.0439;-5.4531,-2.1468,.541;-5.4553,-1.6833,-1.1594;-4.1322,1.1492,1.8306;-4.6741,-.4529,2.3274;-5.8372,.7136,1.7118;-5.9231,1.3303,-.6612;-4.7957,.6957,-1.8497;-4.2428,1.8458,-.6284;.3939,4.2248,-.0376;.0909,2.8551,-1.0966;-1.2944,1.3926,2.6042; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460910/Gau-505011.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460910/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Propargite CONF135 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 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 31.9720718 15.9949146 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 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 -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 R50 R51 1 1 1 2 2 3 4 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 3 4 5 6 13 7 22 7 8 25 9 26 10 27 28 11 29 30 11 31 32 33 34 14 19 20 21 15 16 17 18 17 35 18 36 37 38 39 40 41 42 43 44 45 46 47 23 48 49 24 50 1.6109 1.649 1.4669 1.4232 1.3573 1.4496 1.4332 1.5353 1.5195 1.094 1.5187 1.0925 1.5249 1.0926 1.0934 1.5246 1.0935 1.0925 1.5243 1.0936 1.0922 1.094 1.0921 1.5247 1.5337 1.5339 1.5283 1.3939 1.388 1.3986 1.3893 1.3826 1.0835 1.3917 1.0812 1.0836 1.0817 1.0926 1.0913 1.0919 1.0923 1.0912 1.0925 1.0916 1.0918 1.092 1.4548 1.0911 1.0927 1.2013 1.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 3 3 4 6 1 1 2 2 2 7 7 8 3 3 3 6 6 9 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 11 11 31 9 9 9 10 10 33 14 14 14 19 19 20 2 2 15 12 12 17 13 13 17 13 13 18 14 14 15 14 14 16 12 12 12 39 39 40 12 12 12 42 42 43 12 12 12 45 45 46 4 4 4 23 23 48 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 5 5 13 7 22 7 8 25 8 25 25 6 9 26 9 26 26 10 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 19 20 21 20 21 21 15 16 16 17 18 18 17 35 35 18 36 36 15 37 37 16 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 23 48 49 48 49 49 100.1313 109.2717 106.8794 119.989 122.6537 122.2402 108.2937 107.2382 110.3796 111.7814 110.2288 108.8774 108.7866 107.0505 109.5767 112.4402 110.005 108.9123 113.0007 109.0122 107.7319 111.0948 109.653 106.0604 112.8049 107.7975 108.9006 109.7373 111.2847 106.0345 111.2574 110.1034 109.243 109.7172 110.1333 106.2622 111.2383 110.064 109.2735 109.695 110.2572 106.1868 109.48 109.1186 112.2344 109.4329 108.4352 108.097 116.4046 124.8453 118.7439 120.1104 123.2907 116.5945 120.327 119.5396 120.1321 120.0142 121.6826 118.2923 122.0199 120.0598 117.9161 122.2782 120.5137 117.2057 110.6494 112.0648 111.2805 107.3436 107.6364 107.6616 111.1883 112.2145 110.6269 107.6643 107.6573 107.2822 109.7134 112.3565 112.1577 107.1529 107.2364 107.9716 111.5037 106.4113 111.7698 110.058 109.7488 107.2038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A91 A92 A93 A94 22 23 22 23 23 24 23 24 24 50 24 50 2 2 2 2 -1 -1 -2 -2 179.8734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9748 181.1607 178.9828 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 4 5 3 5 13 13 13 6 6 1 1 1 1 1 1 2 2 2 8 8 8 25 25 25 2 2 2 7 7 7 25 25 25 3 3 3 6 6 6 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 19 19 20 20 21 21 14 14 14 20 20 20 21 21 21 14 14 14 19 19 19 21 21 21 14 14 14 19 19 19 20 20 20 2 2 16 16 2 2 15 15 12 12 18 18 12 12 17 17 13 13 35 35 13 13 36 36 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 3 3 4 4 6 6 6 13 13 7 7 7 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 7 7 22 22 7 8 25 15 16 6 9 26 23 48 49 3 9 26 3 9 26 3 9 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 17 18 17 18 17 18 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 17 35 17 35 18 36 18 36 15 37 15 37 16 38 16 38 14 37 14 37 14 38 14 38 63.8516 -48.1692 -110.5793 3.2862 68.1623 -171.0554 -52.5886 -157.842 23.082 95.4709 -142.7892 -24.8269 110.0203 -129.958 -13.2376 -174.0588 67.5445 -54.0261 68.0224 -50.3744 -171.945 -53.2142 -171.6109 66.8185 -66.5407 57.5026 172.1722 52.008 176.0514 -69.279 174.024 -61.9326 52.737 -67.4291 171.2564 56.6397 51.9844 -69.3301 176.0532 174.1756 52.8612 -61.7555 -54.4395 67.4232 -176.2419 -177.3329 -55.4702 60.8647 65.7546 -172.3828 -56.0479 -54.065 67.7297 -176.0312 66.1419 -172.0634 -55.8243 -176.8115 -55.0168 61.2223 54.56 -67.4491 175.9534 -67.5267 170.4642 53.8667 175.8435 53.8344 -62.7631 -61.8554 118.9412 57.8884 -121.315 177.6819 -1.5215 179.6576 59.8888 -60.722 60.1069 -59.6619 179.7273 -57.5911 -177.3599 62.0293 60.1261 -60.5271 179.6976 179.899 59.2459 -60.5295 -62.1913 177.1555 57.3802 -179.2529 61.6616 -60.1893 59.6815 -59.404 178.745 -58.8658 -177.9513 60.1977 179.9215 0.3329 -0.9434 179.468 -179.5984 -0.8205 1.3454 -179.8766 -177.894 1.3429 1.3613 -179.4017 178.283 -1.1321 -0.9464 179.6385 -0.4392 -179.6918 179.1469 -0.1057 -0.3924 179.041 -179.2114 0.2221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 716 A 692 A 1086 716 2405.6060697658 50 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= 692 RedAO= T EigKep= 1.05D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 6.32D-07 NBFU= 690 Berny optimization. local minimum Step number 29 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00299 0.00326 0.00351 0.00413 0.00496 0.00642 0.00666 0.00794 0.00826 0.01603 0.01754 0.02049 0.02138 0.02179 0.02206 0.02227 0.02234 0.02251 0.02283 0.02311 0.02613 0.02918 0.03769 0.03820 0.04093 0.04147 0.04196 0.04433 0.04884 0.04908 0.04986 0.05052 0.05330 0.05387 0.05411 0.05444 0.05534 0.05571 0.05588 0.05617 0.05670 0.05786 0.06099 0.06810 0.07073 0.07585 0.08089 0.08110 0.08196 0.08368 0.08415 0.08466 0.08724 0.09726 0.10567 0.11034 0.11809 0.12073 0.13167 0.14805 0.14925 0.15113 0.15496 0.15598 0.15801 0.15928 0.15989 0.15992 0.16001 0.16002 0.16005 0.16019 0.16025 0.16043 0.16120 0.16146 0.16251 0.16616 0.18262 0.20958 0.21134 0.21783 0.22237 0.22515 0.23341 0.23895 0.24370 0.25438 0.26015 0.28100 0.28634 0.28728 0.29033 0.29219 0.29677 0.29976 0.30186 0.30262 0.30544 0.32076 0.34172 0.34303 0.34370 0.34414 0.34426 0.34448 0.34517 0.34524 0.34533 0.34538 0.34563 0.34577 0.34586 0.34599 0.34616 0.34626 0.34646 0.34677 0.34712 0.34851 0.35160 0.35229 0.35578 0.35704 0.35904 0.36410 0.37641 0.38048 0.38497 0.40434 0.42575 0.43076 0.44642 0.45808 0.47472 0.47736 0.48129 0.49091 0.54275 0.55494 0.75555 0.80276 1.05156 -4.25026088e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A89 A90 A91 A92 A93 A94 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.09670 3.19599 2.79890 2.73130 2.60784 2.78604 2.75829 2.90672 2.88033 2.06397 2.87333 2.05488 2.90012 2.06682 2.06974 2.89811 2.07036 2.06548 2.89942 2.07042 2.06781 2.07148 2.06753 2.90401 2.91853 2.92085 2.90653 2.63860 2.63187 2.65490 2.64088 2.62582 2.04936 2.63973 2.04446 2.04866 2.04512 2.06903 2.06529 2.06816 2.06784 2.06622 2.06946 2.06720 2.06758 2.06701 2.74992 2.06261 2.06623 2.27165 2.01400 1.75213 1.89512 1.85271 2.07244 2.10068 2.11900 1.88562 1.87032 1.92060 1.96073 1.90820 1.91773 1.88483 1.87981 1.88921 1.97825 1.91054 1.91873 1.96619 1.89431 1.87303 1.94227 1.91352 1.87083 1.96160 1.86499 1.89499 1.91684 1.95013 1.87116 1.93844 1.91083 1.91049 1.91070 1.92562 1.86633 1.93652 1.90915 1.91163 1.91132 1.92820 1.86561 1.91732 1.90140 1.95962 1.90769 1.88813 1.88898 2.03338 2.16655 2.08322 2.09441 2.14951 2.03880 2.09513 2.07739 2.11057 2.09005 2.11108 2.08152 2.12762 2.09311 2.06229 2.13134 2.10285 2.04892 1.92393 1.95351 1.93473 1.87892 1.88646 1.88397 1.93378 1.94830 1.92583 1.88462 1.88770 1.88155 1.91210 1.95056 1.95266 1.87916 1.87666 1.88978 1.95197 1.83363 1.92226 1.93524 1.92531 1.89273 3.13360 3.12533 3.16510 3.14388 1.13372 -0.80537 -1.88652 0.08533 1.09393 -3.07281 -0.98826 -2.59452 0.55670 1.72637 -2.41433 -0.34051 1.85042 -2.33204 -0.29711 -2.99709 1.20499 -0.94389 1.22676 -0.85434 -3.00322 -0.90706 -2.98817 1.14614 -1.18126 0.97765 2.99412 0.88710 3.04602 -1.22070 3.01552 -1.10875 0.90772 -1.19272 2.98665 0.97362 0.89126 -1.21255 3.05760 3.03563 0.93182 -1.08122 -0.95720 1.15487 -3.08774 -3.08929 -0.97722 1.06335 1.12727 -3.04385 -1.00328 -0.95146 1.15905 -3.08475 1.12219 -3.05049 -1.01110 -3.08691 -0.97640 1.06298 0.97805 -1.13117 3.10167 -1.13409 3.03988 0.98953 3.09977 0.99055 -1.05979 -0.99377 2.18152 1.09544 -2.01245 -3.09562 0.07967 -3.13913 1.05336 -1.05113 1.05870 -1.03200 -3.13649 -0.99453 -3.08523 1.09347 1.05358 -1.04756 -3.13944 -3.13444 1.04761 -1.04427 -1.08175 3.10029 1.00841 3.13101 1.04978 -1.07274 1.01235 -1.06888 3.09178 -1.05284 -3.13407 1.02660 3.13779 0.01077 -0.01294 -3.13995 -3.13327 -0.02696 0.01820 3.12451 -3.09320 0.02811 0.01678 3.13809 3.09754 -0.03020 -0.01135 -3.13909 -0.00493 -3.12658 3.12180 0.00014 -0.00592 3.12223 -3.11282 0.01533 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00002 -0.00008 -0.00003 3.09668 3.19601 2.79890 2.73131 2.60787 2.78606 2.75833 2.90669 2.88034 2.06397 2.87333 2.05488 2.90012 2.06682 2.06974 2.89811 2.07036 2.06548 2.89942 2.07043 2.06781 2.07148 2.06753 2.90400 2.91852 2.92085 2.90653 2.63860 2.63186 2.65489 2.64088 2.62583 2.04936 2.63973 2.04446 2.04866 2.04512 2.06903 2.06529 2.06816 2.06785 2.06622 2.06945 2.06720 2.06758 2.06702 2.74992 2.06261 2.06623 2.27165 2.01400 1.75210 1.89512 1.85270 2.07246 2.10066 2.11897 1.88560 1.87032 1.92061 1.96073 1.90820 1.91773 1.88480 1.87981 1.88919 1.97825 1.91056 1.91875 1.96618 1.89432 1.87303 1.94227 1.91351 1.87083 1.96159 1.86500 1.89499 1.91683 1.95013 1.87117 1.93844 1.91082 1.91049 1.91070 1.92561 1.86633 1.93652 1.90915 1.91163 1.91133 1.92819 1.86561 1.91729 1.90141 1.95963 1.90769 1.88814 1.88898 2.03336 2.16656 2.08322 2.09440 2.14952 2.03881 2.09513 2.07740 2.11056 2.09005 2.11108 2.08152 2.12762 2.09311 2.06229 2.13133 2.10285 2.04892 1.92394 1.95350 1.93472 1.87893 1.88646 1.88396 1.93378 1.94831 1.92583 1.88462 1.88770 1.88154 1.91210 1.95058 1.95265 1.87915 1.87666 1.88978 1.95194 1.83360 1.92226 1.93529 1.92531 1.89273 3.13361 3.12535 3.16505 3.14388 1.13381 -0.80525 -1.88662 0.08522 1.09384 -3.07292 -0.98835 -2.59452 0.55677 1.72640 -2.41432 -0.34047 1.85045 -2.33197 -0.29706 -2.99714 1.20496 -0.94397 1.22672 -0.85437 -3.00330 -0.90711 -2.98820 1.14606 -1.18123 0.97768 2.99416 0.88712 3.04603 -1.22068 3.01554 -1.10873 0.90774 -1.19267 2.98671 0.97366 0.89128 -1.21253 3.05761 3.03569 0.93188 -1.08116 -0.95720 1.15487 -3.08775 -3.08930 -0.97723 1.06334 1.12726 -3.04386 -1.00329 -0.95145 1.15906 -3.08474 1.12220 -3.05048 -1.01109 -3.08690 -0.97639 1.06299 0.97805 -1.13117 3.10167 -1.13409 3.03987 0.98953 3.09977 0.99055 -1.05979 -0.99381 2.18138 1.09538 -2.01262 -3.09567 0.07952 -3.13926 1.05321 -1.05126 1.05857 -1.03215 -3.13661 -0.99465 -3.08537 1.09335 1.05353 -1.04761 -3.13949 -3.13452 1.04752 -1.04436 -1.08182 3.10022 1.00834 3.13103 1.04980 -1.07272 1.01239 -1.06884 3.09182 -1.05280 -3.13403 1.02663 3.13787 0.01082 -0.01292 -3.13998 -3.13334 -0.02698 0.01820 3.12456 -3.09330 0.02805 0.01678 3.13813 3.09767 -0.03013 -0.01132 -3.13912 -0.00495 -3.12664 3.12182 0.00013 -0.00594 3.12226 -3.11290 0.01530 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001170 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.967709e-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 R50 R51 1 1 1 2 2 3 4 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 3 4 5 6 13 7 22 7 8 25 9 26 10 27 28 11 29 30 11 31 32 33 34 14 19 20 21 15 16 17 18 17 35 18 36 37 38 39 40 41 42 43 44 45 46 47 23 48 49 24 50 1.6387 1.6912 1.4811 1.4453 1.38 1.4743 1.4596 1.5382 1.5242 1.0922 1.5205 1.0874 1.5347 1.0937 1.0953 1.5336 1.0956 1.093 1.5343 1.0956 1.0942 1.0962 1.0941 1.5367 1.5444 1.5456 1.5381 1.3963 1.3927 1.4049 1.3975 1.3895 1.0845 1.3969 1.0819 1.0841 1.0822 1.0949 1.0929 1.0944 1.0943 1.0934 1.0951 1.0939 1.0941 1.0938 1.4552 1.0915 1.0934 1.2021 1.0658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 3 3 4 6 1 1 2 2 2 7 7 8 3 3 3 6 6 9 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 11 11 31 9 9 9 10 10 33 14 14 14 19 19 20 2 2 15 12 12 17 13 13 17 13 13 18 14 14 15 14 14 16 12 12 12 39 39 40 12 12 12 42 42 43 12 12 12 45 45 46 4 4 4 23 23 48 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 5 5 13 7 22 7 8 25 8 25 25 6 9 26 9 26 26 10 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 19 20 21 20 21 21 15 16 16 17 18 18 17 35 35 18 36 36 15 37 37 16 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 23 48 49 48 49 49 100.3897 108.5821 106.1525 118.7421 120.36 121.4095 108.0379 107.1615 110.0424 112.3416 109.3316 109.8776 107.9929 107.7052 108.2439 113.3453 109.4661 109.9349 112.6545 108.536 107.3167 111.2837 109.6363 107.1907 112.3916 106.8563 108.575 109.8266 111.734 107.2098 111.0644 109.4823 109.463 109.475 110.3297 106.9331 110.9544 109.386 109.5282 109.5108 110.4775 106.8916 109.8545 108.942 112.2778 109.3029 108.1816 108.2307 116.5039 124.1343 119.3595 120.0008 123.158 116.8148 120.0423 119.0258 120.9265 119.7511 120.9561 119.2624 121.9034 119.9261 118.1606 122.1167 120.4845 117.3943 110.2333 111.9278 110.8516 107.654 108.0863 107.9436 110.7974 111.6293 110.3419 107.9808 108.1571 107.8049 109.5553 111.759 111.8791 107.6678 107.5244 108.2765 111.8397 105.0591 110.1374 110.8811 110.3123 108.4455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A91 A92 A93 22 23 22 23 24 23 24 50 24 2 2 2 -1 -1 -2 179.5419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0684 181.3469 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 4 5 3 5 13 13 13 6 6 1 1 1 1 1 1 2 2 2 8 8 8 25 25 25 2 2 2 7 7 7 25 25 25 3 3 3 6 6 6 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 19 19 20 20 21 21 14 14 14 20 20 20 21 21 21 14 14 14 19 19 19 21 21 21 14 14 14 19 19 19 20 20 20 2 2 16 16 2 2 15 15 12 12 18 18 12 12 17 17 13 13 35 35 13 13 36 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 3 3 4 4 6 6 6 13 13 7 7 7 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 7 7 22 22 7 8 25 15 16 6 9 26 23 48 49 3 9 26 3 9 26 3 9 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 17 18 17 18 17 18 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 17 35 17 35 18 36 18 36 15 37 15 37 16 38 16 38 14 37 14 37 14 38 14 64.9573 -46.1445 -108.0899 4.8891 62.6776 -176.0592 -56.6229 -148.6549 31.8963 98.9138 -138.3312 -19.5098 106.0211 -133.616 -17.0231 -171.7204 69.041 -54.0807 70.2883 -48.9503 -172.072 -51.9708 -171.2094 65.6689 -67.6814 56.0154 171.5504 50.8273 174.5241 -69.9409 172.7765 -63.5268 52.0083 -68.3378 171.1226 55.7842 51.0657 -69.4739 175.1876 173.9288 53.3892 -61.9492 -54.8433 66.1691 -176.9146 -177.0032 -55.9908 60.9254 64.5876 -174.3999 -57.4837 -54.5144 66.4086 -176.7432 64.2968 -174.7801 -57.9319 -176.8667 -55.9437 60.9045 56.0382 -64.8112 177.7129 -64.9786 174.1721 56.6961 177.6039 56.7545 -60.7214 -56.9388 124.9922 62.764 -115.305 -177.366 4.5649 -179.8587 60.353 -60.2253 60.6588 -59.1295 -179.7078 -56.9821 -176.7705 62.6513 60.3657 -60.0208 -179.8769 -179.5899 60.0236 -59.8325 -61.9798 177.6338 57.7776 179.3939 60.1479 -61.4634 58.0035 -61.2425 177.1462 -60.3231 -179.5691 58.8196 179.7818 0.6173 -0.7416 -179.9062 -179.5231 -1.5448 1.0428 179.0212 -177.2271 1.6106 0.9616 179.7994 177.4761 -1.7304 -0.6502 -179.8567 -0.2826 -179.1401 178.8657 0.0083 -0.3389 178.8909 -178.3517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0652039062 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.26589999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;1;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/rA:50nS0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6997,1.9667,-1.2083;.7474,-2.135,-.1165;3.0735,.6843,-.308;1.9301,2.8959,-.0842;1.6937,1.5824,-2.2043;1.831,-1.3745,-.6391;2.0678,-.1734,.2873;3.0408,-2.2923,-.6928;2.5877,-.5881,1.6527;3.5323,-2.7117,.6884;3.808,-1.4983,1.5689;-4.6005,-.1657,.1546;-.5089,-1.6213,-.1262;-3.1707,-.677,.0176;-1.4079,-2.165,.7899;-.9512,-.6239,-.984;-2.7088,-1.7008,.8509;-2.2624,-.165,-.9006;-5.5822,-1.306,-.1427;-4.8196,.3358,1.5876;-4.8962,.9884,-.8027;.5197,3.1454,-.1345;-.1813,2.4628,.9422;-.779,1.8959,1.8166;1.6018,-1.0312,-1.6523;1.1391,.3872,.4174;2.7994,-3.164,-1.3057;3.8377,-1.7622,-1.2214;1.7779,-1.1035,2.1763;2.802,.3096,2.2374;2.7927,-3.3571,1.1706;4.4384,-3.312,.5811;4.664,-.9431,1.174;4.0896,-1.8171,2.5747;-1.0786,-2.9504,1.4598;-.2951,-.1706,-1.7141;-3.3731,-2.1477,1.5812;-2.5543,.6244,-1.5802;-6.6143,-.9614,-.0439;-5.4531,-2.1468,.541;-5.4553,-1.6833,-1.1594;-4.1322,1.1492,1.8306;-4.6741,-.4529,2.3274;-5.8372,.7136,1.7118;-5.9232,1.3303,-.6612;-4.7957,.6957,-1.8497;-4.2428,1.8458,-.6284;.3939,4.2249,-.0376;.0908,2.8551,-1.0966;-1.2944,1.3926,2.6042; 0.000000 4.671978 0.000000 1.610867 3.659982 0.000000 1.649049 5.168156 2.499759 0.000000 1.466880 4.367298 2.511255 2.505159 0.000000 3.498857 1.423245 2.427315 4.307418 3.348369 0.000000 2.686301 2.398821 1.449625 3.094767 3.070964 1.535253 0.000000 4.303617 2.369898 3.001525 5.340569 4.371794 1.519538 2.529289 0.000000 3.837249 2.984921 2.387245 3.948076 4.515113 2.538406 1.518707 2.934466 0.000000 5.116433 2.955660 3.568722 5.882951 5.494295 2.538707 2.957810 1.524877 2.516306 0.000000 4.576778 3.551448 2.970778 5.056487 5.310117 2.966323 2.534949 2.516782 1.524647 1.524304 0.000000 7.726471 5.705495 7.734796 7.216608 6.945312 6.592090 6.669645 7.976897 7.354859 8.538753 8.630136 0.000000 4.933579 1.357296 4.264065 5.133807 4.408385 2.408111 2.984415 3.656705 3.717656 4.264208 4.639341 4.351964 0.000000 6.553912 4.182769 6.399131 6.228490 5.805497 5.092593 5.269538 6.457295 5.986735 7.037058 7.196037 1.524692 2.828034 0.000000 6.159240 2.338387 5.422769 6.125261 5.712097 3.627331 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8.252665 8.143795 9.724803 8.969280 10.395988 10.353251 2.165329 6.214285 3.492912 5.921608 5.379784 4.692515 3.983442 2.703020 2.724102 1.093917 6.495161 6.009023 5.827902 8.001735 7.138773 9.916472 10.300733 8.509324 9.142577 10.069337 11.456911 10.924297 10.965193 6.841990 5.963517 4.877643 3.582344 2.451383 3.705474 3.081248 3.103413 3.724809 2.483952 0.000000 7.580711 6.483297 8.041216 7.318250 6.418966 7.113885 7.260968 8.543767 8.269695 9.389868 9.536051 2.193264 5.171893 2.828084 5.152284 4.183616 4.153072 2.869314 2.763022 3.473128 1.094114 6.105223 5.783861 5.758310 6.724259 6.355221 8.619551 9.091341 7.888717 8.606084 9.113002 10.407241 10.070762 10.259327 6.159837 4.648936 4.645962 2.331433 3.067042 3.788705 2.578534 3.772073 4.344580 3.734941 1.766418 0.000000 6.744405 6.457409 7.339732 6.150631 5.792407 6.901525 6.670938 8.413189 7.603340 9.145736 9.006441 2.194529 5.152596 2.839967 5.165837 4.142860 4.186545 2.831078 3.471526 2.746570 1.093815 4.794711 4.475454 4.531383 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7.037237 4.646455 6.023343 6.261350 5.951420 5.360381 4.196350 1.772594 0.000000 5.534962 4.748079 5.240213 4.485506 5.591366 5.176450 4.242101 6.398365 4.176306 6.323463 5.651636 4.294927 3.979199 3.674145 3.595947 4.195580 3.429166 4.041029 5.478021 3.596306 5.195345 3.722628 2.267793 1.065765 5.659254 3.386181 7.085575 6.995038 3.625068 3.976944 6.055672 7.381042 6.293497 5.914671 3.965392 4.889770 3.687310 4.672361 6.134439 5.348156 6.173233 2.962285 3.316307 4.508960 5.870286 5.936302 4.834733 4.244588 4.212625 0.000000 C19H26O4S 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 0 0 324.26589999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;1;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/rA:50nS0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6164,2.2541,-.722;.8816,-2.1034,-.6345;3.093,.8071,-.1182;1.7964,2.8872,.6148;1.5883,2.0163,-1.7613;1.9937,-1.2208,-.9054;2.0936,-.2118,.2513;3.2396,-2.0907,-1.0246;2.5373,-.8405,1.5627;3.6375,-2.7391,.3082;3.8102,-1.6814,1.4062;-4.4552,-.0631,-.0497;-.3883,-1.568,-.5629;-3.032,-.5962,-.2774;-1.2822,-2.1984,.305;-.8151,-.467,-1.3013;-2.5791,-1.7175,.4378;-2.1208,.0056,-1.1494;-5.4842,-1.1826,-.3201;-4.586,.4077,1.4167;-4.7865,1.1254,-.968;.3413,3.0008,.6308;-.2707,1.9982,1.4897;-.7957,1.1644,2.1784;1.8254,-.6828,-1.8409;1.1348,.284,.3835;3.0641,-2.8454,-1.7965;4.053,-1.4484,-1.3788;1.7126,-1.4749,1.9059;2.6649,-.0471,2.3036;2.8665,-3.4566,.6102;4.5649,-3.3047,.176;4.651,-1.0251,1.1534;4.054,-2.157,2.3609;-.9437,-3.0543,.8785;-.1397,.0506,-1.9695;-3.2432,-2.2215,1.1307;-2.4064,.8744,-1.7281;-6.501,-.8085,-.1621;-5.3393,-2.0391,.3431;-5.4099,-1.539,-1.3522;-3.8713,1.2076,1.6332;-4.4019,-.4089,2.1201;-5.5944,.7909,1.605;-5.8098,1.4616,-.777;-4.7187,.8523,-2.0253;-4.1219,1.9757,-.79;.1394,4.007,1.0025;-.0536,2.9219,-.3858;-1.2569,.4129,2.7771; 0.3453311 0.1542562 0.1273485 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= 715 714 714 714 715 MxSgAt= 50 MxSgA2= 50. 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= 692 RedAO= T EigKep= 1.09D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 7.32D-07 NBFU= 690 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= 712 711 711 711 712 MxSgAt= 50 MxSgA2= 50. 1 -5.07684964e-01 1.87182683e-01 8.30656541e-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 49 50 16 8 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 0.020430094 0.007227606 -0.008475869 0.004609871 -0.010469401 0.003606928 0.009044182 -0.005066485 0.002356800 0.002260026 0.007021815 0.008594057 -0.013324774 -0.005160427 -0.010235707 0.005533529 0.003006076 -0.007387357 -0.008983120 -0.003106810 0.006863693 0.002269251 -0.002220230 -0.004181307 -0.001227276 0.002148201 0.004785647 0.001960541 -0.004306882 0.001028290 0.003465025 0.000054761 0.003054059 0.000146063 0.000484014 -0.000542033 -0.008284430 0.002806004 0.000118206 -0.000163215 0.000079537 -0.000259679 0.000807777 -0.003617707 0.003183495 0.002909116 0.003036128 -0.004408375 -0.002496490 -0.002478785 0.003651228 -0.000747153 0.003558962 -0.003494462 -0.003990423 -0.003858466 -0.000471800 -0.001515243 0.001857124 0.005535303 -0.001758383 0.003893243 -0.003087635 -0.014305319 0.003750685 0.001691203 -0.000858228 -0.000205255 0.000405777 -0.000832184 -0.000892605 0.002397115 -0.000313463 0.001265207 0.001273498 0.001925395 0.000091401 -0.001946930 -0.001764833 -0.000690462 -0.000174713 0.000719080 0.001883179 0.000107280 -0.001616733 -0.001363270 -0.001082947 0.000347037 0.001493858 -0.000841856 -0.002023364 -0.000044136 0.000201714 0.001457315 -0.000933268 -0.000156569 0.000277158 0.001447726 -0.001513380 0.000351441 -0.000491887 0.001625083 0.001577736 -0.000467274 -0.000000925 0.001784698 -0.000040907 0.000404258 -0.000387212 -0.000056018 0.000232822 -0.000027356 0.000381455 -0.000169591 -0.001637799 0.001063346 0.000331972 0.000696083 -0.000876213 0.001076217 0.000879560 -0.000294261 -0.001737798 0.001371330 0.001121019 -0.000261033 0.000236460 -0.001242398 0.000557189 -0.001849313 0.000530262 -0.000254699 -0.001757475 0.000326170 0.000430996 0.000403944 -0.001057385 -0.001288493 0.001207569 0.000840010 0.000669505 0.001143535 0.001073930 0.000412854 0.001872786 -0.001406849 -0.001365994 0.000177182 -0.000094339 -0.001256039 0.020430094 0.003804225 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1439.03635316236 -1439.03635832554 -0.000005163177 -1439.03635831145 0.000000014092 -1439.03635837463 -0.000000063181 -1439.03635837758 -0.000000002953 -1439.03635837857 -0.000000000985 -1439.03635837853 0.000000000040 -1439.03635837872 -0.000000000195 -1439.03635837870 0.000000000020 -1439.03635838 9 1.434014071551e+03 -8.196701720846e+03 2.911381557706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548708051 LenY= 7548194679 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) PT137991.900S 2024-08-22T06:02:33.000 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 49 50 S O 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 1.000724 0.020441 0.038154 -0.191487 -0.441082 -0.111341 -0.343921 -0.537887 -0.635569 -0.342535 -0.405929 0.627839 -0.404682 0.948334 -0.306978 0.019569 -0.590603 -0.304506 -0.633139 -0.609455 -0.613567 -0.554145 1.362650 -1.395496 0.211018 0.204528 0.176284 0.179632 0.184297 0.186484 0.158636 0.156366 0.159642 0.161183 0.148825 0.163443 0.152541 0.150575 0.147971 0.148840 0.149090 0.143857 0.149897 0.148726 0.156413 0.152070 0.149373 0.229689 0.244131 0.191100 -0.00000 -89.04357 -19.17811 -19.17541 -19.14988 -19.14233 -10.25878 -10.23673 -10.23013 -10.23001 -10.18525 -10.18417 -10.17765 -10.17360 -10.17065 -10.16969 -10.16933 -10.16818 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2.38612 2.39624 2.41185 2.42524 2.42756 2.44697 2.44757 2.45393 2.46018 2.48134 2.49626 2.50497 2.50654 2.52024 2.53829 2.54384 2.54621 2.55712 2.56023 2.56325 2.57991 2.58396 2.59386 2.60045 2.60360 2.60917 2.62218 2.63415 2.64496 2.65851 2.66611 2.66786 2.67242 2.68729 2.68933 2.71033 2.71720 2.72272 2.74072 2.74977 2.75258 2.75914 2.76270 2.77045 2.77752 2.78464 2.79779 2.80799 2.80883 2.81053 2.82292 2.82808 2.83188 2.83607 2.84840 2.85422 2.85602 2.86460 2.87650 2.87924 2.88332 2.88839 2.89640 2.91575 2.91988 2.93078 2.93137 2.93952 2.95077 2.95602 2.96752 2.98437 2.98766 2.99385 3.00461 3.02389 3.02486 3.04245 3.06248 3.06437 3.08168 3.09052 3.09398 3.10608 3.11643 3.13610 3.15364 3.15615 3.17009 3.17796 3.19844 3.20128 3.21817 3.22201 3.22633 3.24243 3.27096 3.28175 3.29625 3.30934 3.34338 3.36457 3.39875 3.41952 3.42612 3.44387 3.45751 3.49586 3.52593 3.55061 3.55743 3.59304 3.64803 3.69084 3.78311 3.79661 3.80707 3.81261 3.81587 3.82148 3.82713 3.83534 3.85018 3.85398 3.87424 3.88371 3.95453 3.97484 4.02180 4.04018 4.10547 4.14495 4.15239 4.17695 4.19157 4.19929 4.21609 4.28932 4.29104 4.30782 4.32758 4.39234 4.45240 4.86488 5.03893 5.06143 5.08696 5.11715 5.13757 5.16780 5.20688 5.25320 5.42418 5.45157 5.47056 5.83289 8.06011 17.31060 17.33447 17.39107 23.58441 23.66625 23.80034 23.82898 23.84507 23.86275 23.93968 23.95684 23.96718 23.97688 23.98224 23.98703 23.99225 23.99709 24.00661 24.07846 24.11949 24.19883 25.14316 49.88760 49.89559 49.94650 50.01318 189.20145 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 49 50 S O 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 0.978979 -0.000802 -0.006817 -0.226141 -0.435061 -0.061596 -0.154116 -0.630814 -0.606401 -0.352117 -0.461574 0.494730 -0.228249 1.152916 -0.374029 -0.001080 -0.724165 -0.403070 -0.624779 -0.606359 -0.578129 -0.680283 1.078947 -0.936022 0.215722 0.164795 0.177223 0.178796 0.182036 0.187839 0.159270 0.157593 0.160771 0.162293 0.151942 0.168906 0.152669 0.155380 0.149449 0.147750 0.150641 0.147718 0.150644 0.150159 0.157105 0.154418 0.149037 0.230401 0.242027 0.181446 -0.00000 -5.40885086e-01 1.69309300e-01 8.18389168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3748 0.4303 2.0801 2.5303 -145.7705 -151.1840 -154.9138 -6.3107 -4.0581 -5.4387 4.8523 -0.5613 -4.2910 -6.3107 -4.0581 -5.4387 22.1202 55.1806 4.3720 10.9993 -9.3897 -2.3622 9.5368 -14.0081 8.9864 7.9907 -8022.8564 -2849.6366 -1265.4924 -38.9819 -79.0306 22.7502 -41.1366 -16.6173 -25.3311 -1862.7234 -1570.4594 -732.6125 -46.7751 -34.4548 -3.4136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1439.0363584 3.535E-9 3.678E-6 3.4230277,-1.8121999,-1.6108278,-5.2889,-2.335557,-4.1139713 C01 [X(C19H26O4S1)] -0.5169489 0.3103833 0.7920916 0.000006313 -0.000004991 -0.000002391 0.000008351 -0.000004214 -0.000001509 0.000000323 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;1;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/rA:50nS0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5198,2.0504,-1.1465;.7861,-2.2177,-.262;3.0129,.7262,-.3167;1.739,2.9083,.0842;1.462,1.6432,-2.0999;1.8903,-1.4008,-.712;2.024,-.2086,.2507;3.1318,-2.285,-.7151;2.5051,-.605,1.6375;3.5678,-2.6969,.6975;3.7726,-1.4672,1.5919;-4.5306,-.0782,.1144;-.481,-1.671,-.2475;-3.1149,-.6503,-.0585;-1.3498,-2.138,.7409;-.9283,-.711,-1.1518;-2.642,-1.6343,.8257;-2.2289,-.2122,-1.0465;-5.5676,-1.2219,.0698;-4.6188,.6383,1.4811;-4.8877,.9366,-.9848;.285,3.0309,.1216;-.3024,2.1941,1.1572;-.8077,1.494,1.9936;1.6954,-1.0308,-1.7209;1.0698,.3077,.3228;2.9338,-3.1602,-1.3405;3.9349,-1.7176,-1.1974;1.6904,-1.1665,2.108;2.6544,.3032,2.227;2.8054,-3.3476,1.1401;4.4907,-3.2818,.6382;4.6061,-.8688,1.2063;4.0436,-1.773,2.6069;-.9953,-2.8844,1.4432;-.2723,-.3197,-1.918;-3.2861,-2.0081,1.6135;-2.5306,.5457,-1.7576;-6.5792,-.8207,.19;-5.404,-1.9524,.866;-5.5233,-1.7507,-.8874;-3.8978,1.4596,1.5365;-4.4148,-.0462,2.309;-5.6212,1.0537,1.6293;-5.9049,1.3062,-.8255;-4.8506,.4855,-1.9809;-4.2178,1.8012,-.9746;.0945,4.0871,.3204;-.1391,2.7806,-.8546;-1.2518,.8591,2.7254; Gaussian 16 GINC-GUADARRAMA ALCAMI Optimization Propargite CONF135 octanol EM64L-G16RevC.01 144 C1[X(C19H26O4S)] 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 0 0 324.26589999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;1;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/rA:50nS0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5198,2.0504,-1.1465;.7861,-2.2177,-.262;3.0129,.7262,-.3167;1.739,2.9083,.0842;1.462,1.6432,-2.0999;1.8903,-1.4008,-.712;2.024,-.2086,.2507;3.1318,-2.285,-.7151;2.5051,-.605,1.6375;3.5678,-2.6969,.6975;3.7726,-1.4672,1.5919;-4.5306,-.0782,.1144;-.481,-1.671,-.2475;-3.1149,-.6503,-.0585;-1.3498,-2.138,.7409;-.9283,-.711,-1.1518;-2.642,-1.6343,.8257;-2.2289,-.2122,-1.0465;-5.5676,-1.2219,.0698;-4.6188,.6383,1.4811;-4.8877,.9366,-.9848;.285,3.0309,.1216;-.3024,2.1941,1.1572;-.8077,1.494,1.9936;1.6954,-1.0308,-1.7209;1.0698,.3077,.3228;2.9338,-3.1602,-1.3405;3.9349,-1.7176,-1.1974;1.6904,-1.1665,2.108;2.6544,.3032,2.227;2.8054,-3.3476,1.1401;4.4907,-3.2818,.6382;4.6061,-.8688,1.2063;4.0436,-1.773,2.6069;-.9953,-2.8844,1.4432;-.2723,-.3197,-1.918;-3.2861,-2.0081,1.6135;-2.5306,.5457,-1.7576;-6.5792,-.8207,.19;-5.404,-1.9524,.866;-5.5233,-1.7507,-.8874;-3.8978,1.4596,1.5365;-4.4148,-.0462,2.309;-5.6212,1.0537,1.6293;-5.9049,1.3062,-.8255;-4.8506,.4855,-1.9809;-4.2178,1.8012,-.9746;.0945,4.0871,.3204;-.1391,2.7806,-.8546;-1.2518,.8591,2.7254; Optimization Propargite CONF135 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 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 31.9720718 15.9949146 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 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 13.6000000 5.6000000 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 R50 R51 1 1 1 2 2 3 4 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 3 4 5 6 13 7 22 7 8 25 9 26 10 27 28 11 29 30 11 31 32 33 34 14 19 20 21 15 16 17 18 17 35 18 36 37 38 39 40 41 42 43 44 45 46 47 23 48 49 24 50 1.6387 1.6912 1.4811 1.4453 1.38 1.4743 1.4596 1.5382 1.5242 1.0922 1.5205 1.0874 1.5347 1.0937 1.0953 1.5336 1.0956 1.093 1.5343 1.0956 1.0942 1.0962 1.0941 1.5367 1.5444 1.5456 1.5381 1.3963 1.3927 1.4049 1.3975 1.3895 1.0845 1.3969 1.0819 1.0841 1.0822 1.0949 1.0929 1.0944 1.0943 1.0934 1.0951 1.0939 1.0941 1.0938 1.4552 1.0915 1.0934 1.2021 1.0658 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A89 A90 3 3 4 6 1 1 2 2 2 7 7 8 3 3 3 6 6 9 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 11 11 31 9 9 9 10 10 33 14 14 14 19 19 20 2 2 15 12 12 17 13 13 17 13 13 18 14 14 15 14 14 16 12 12 12 39 39 40 12 12 12 42 42 43 12 12 12 45 45 46 4 4 4 23 23 48 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 5 5 13 7 22 7 8 25 8 25 25 6 9 26 9 26 26 10 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 19 20 21 20 21 21 15 16 16 17 18 18 17 35 35 18 36 36 15 37 37 16 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 23 48 49 48 49 49 100.3897 108.5821 106.1525 118.7421 120.36 121.4095 108.0379 107.1615 110.0424 112.3416 109.3316 109.8776 107.9929 107.7052 108.2439 113.3453 109.4661 109.9349 112.6545 108.536 107.3167 111.2837 109.6363 107.1907 112.3916 106.8563 108.575 109.8266 111.734 107.2098 111.0644 109.4823 109.463 109.475 110.3297 106.9331 110.9544 109.386 109.5282 109.5108 110.4775 106.8916 109.8545 108.942 112.2778 109.3029 108.1816 108.2307 116.5039 124.1343 119.3595 120.0008 123.158 116.8148 120.0423 119.0258 120.9265 119.7511 120.9561 119.2624 121.9034 119.9261 118.1606 122.1167 120.4845 117.3943 110.2333 111.9278 110.8516 107.654 108.0863 107.9436 110.7974 111.6293 110.3419 107.9808 108.1571 107.8049 109.5553 111.759 111.8791 107.6678 107.5244 108.2765 111.8397 105.0591 110.1374 110.8811 110.3123 108.4455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A91 A92 A93 A94 22 23 22 23 23 24 23 24 24 50 24 50 2 2 2 2 -1 -1 -2 -2 179.5419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.0684 181.3469 180.1311 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 4 5 3 5 13 13 13 6 6 1 1 1 1 1 1 2 2 2 8 8 8 25 25 25 2 2 2 7 7 7 25 25 25 3 3 3 6 6 6 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 19 19 20 20 21 21 14 14 14 20 20 20 21 21 21 14 14 14 19 19 19 21 21 21 14 14 14 19 19 19 20 20 20 2 2 16 16 2 2 15 15 12 12 18 18 12 12 17 17 13 13 35 35 13 13 36 36 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 3 3 4 4 6 6 6 13 13 7 7 7 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 7 7 22 22 7 8 25 15 16 6 9 26 23 48 49 3 9 26 3 9 26 3 9 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 17 18 17 18 17 18 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 17 35 17 35 18 36 18 36 15 37 15 37 16 38 16 38 14 37 14 37 14 38 14 38 64.9573 -46.1445 -108.0899 4.8891 62.6776 -176.0592 -56.6229 -148.6549 31.8963 98.9138 -138.3312 -19.5098 106.0211 -133.616 -17.0231 -171.7204 69.041 -54.0807 70.2883 -48.9503 -172.072 -51.9708 -171.2094 65.6689 -67.6814 56.0154 171.5504 50.8273 174.5241 -69.9409 172.7765 -63.5268 52.0083 -68.3378 171.1226 55.7842 51.0657 -69.4739 175.1876 173.9288 53.3892 -61.9492 -54.8433 66.1691 -176.9146 -177.0032 -55.9908 60.9254 64.5876 -174.3999 -57.4837 -54.5144 66.4086 -176.7432 64.2968 -174.7801 -57.9319 -176.8667 -55.9437 60.9045 56.0382 -64.8112 177.7129 -64.9786 174.1721 56.6961 177.6039 56.7545 -60.7214 -56.9388 124.9922 62.764 -115.305 -177.366 4.5649 -179.8587 60.353 -60.2253 60.6588 -59.1295 -179.7078 -56.9821 -176.7705 62.6513 60.3657 -60.0208 -179.8769 -179.5899 60.0236 -59.8325 -61.9798 177.6338 57.7776 179.3939 60.1479 -61.4634 58.0035 -61.2425 177.1462 -60.3231 -179.5691 58.8196 179.7818 0.6173 -0.7416 -179.9062 -179.5231 -1.5448 1.0428 179.0212 -177.2271 1.6106 0.9616 179.7994 177.4761 -1.7304 -0.6502 -179.8567 -0.2826 -179.1401 178.8657 0.0083 -0.3389 178.8909 -178.3517 0.8782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00211 0.00272 0.00358 0.00382 0.00398 0.00465 0.00490 0.00526 0.00642 0.00691 0.01124 0.01634 0.01703 0.01718 0.01741 0.01797 0.02156 0.02180 0.02399 0.02620 0.02805 0.02956 0.03086 0.03555 0.03731 0.03821 0.03829 0.03895 0.04060 0.04172 0.04468 0.04491 0.04513 0.04563 0.04584 0.04655 0.04726 0.04879 0.04934 0.04961 0.05364 0.05447 0.05672 0.06031 0.06081 0.06306 0.06929 0.07190 0.07266 0.07414 0.07708 0.07871 0.08159 0.08516 0.09185 0.09687 0.10098 0.10357 0.10874 0.11071 0.11656 0.11689 0.11827 0.11848 0.12032 0.12363 0.12639 0.12708 0.13241 0.13658 0.14040 0.14491 0.14605 0.14714 0.15536 0.16514 0.17192 0.17615 0.18037 0.18206 0.18407 0.18636 0.18949 0.19122 0.19856 0.21012 0.21681 0.22108 0.22786 0.23064 0.23804 0.24141 0.24709 0.25346 0.25532 0.26743 0.26921 0.27188 0.27675 0.27787 0.28891 0.30378 0.30804 0.31703 0.32208 0.32409 0.32536 0.32811 0.32840 0.32855 0.32927 0.32978 0.33067 0.33118 0.33195 0.33213 0.33377 0.33421 0.33492 0.33636 0.33697 0.33807 0.33920 0.34005 0.34107 0.34191 0.34508 0.35333 0.35899 0.36091 0.36156 0.37086 0.37521 0.40246 0.40473 0.42736 0.44252 0.45956 0.46369 0.49967 0.52756 0.57861 0.74423 1.08847 Angle between quadratic step and forces= 74.48 degrees. 1 2 0.00029258 0.00000006 0.00000002 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 R50 R51 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 A89 A90 A91 A92 A93 A94 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.09670 3.19599 2.79890 2.73130 2.60784 2.78604 2.75829 2.90672 2.88033 2.06397 2.87333 2.05488 2.90012 2.06682 2.06974 2.89811 2.07036 2.06548 2.89942 2.07042 2.06781 2.07148 2.06753 2.90401 2.91853 2.92085 2.90653 2.63860 2.63187 2.65490 2.64088 2.62582 2.04936 2.63973 2.04446 2.04866 2.04512 2.06903 2.06529 2.06816 2.06784 2.06622 2.06946 2.06720 2.06758 2.06701 2.74992 2.06261 2.06623 2.27165 2.01400 1.75213 1.89512 1.85271 2.07244 2.10068 2.11900 1.88562 1.87032 1.92060 1.96073 1.90820 1.91773 1.88483 1.87981 1.88921 1.97825 1.91054 1.91873 1.96619 1.89431 1.87303 1.94227 1.91352 1.87083 1.96160 1.86499 1.89499 1.91684 1.95013 1.87116 1.93844 1.91083 1.91049 1.91070 1.92562 1.86633 1.93652 1.90915 1.91163 1.91132 1.92820 1.86561 1.91732 1.90140 1.95962 1.90769 1.88813 1.88898 2.03338 2.16655 2.08322 2.09441 2.14951 2.03880 2.09513 2.07739 2.11057 2.09005 2.11108 2.08152 2.12762 2.09311 2.06229 2.13134 2.10285 2.04892 1.92393 1.95351 1.93473 1.87892 1.88646 1.88397 1.93378 1.94830 1.92583 1.88462 1.88770 1.88155 1.91210 1.95056 1.95266 1.87916 1.87666 1.88978 1.95197 1.83363 1.92226 1.93524 1.92531 1.89273 3.13360 3.12533 3.16510 3.14388 1.13372 -0.80537 -1.88652 0.08533 1.09393 -3.07281 -0.98826 -2.59452 0.55670 1.72637 -2.41433 -0.34051 1.85042 -2.33204 -0.29711 -2.99709 1.20499 -0.94389 1.22676 -0.85434 -3.00322 -0.90706 -2.98817 1.14614 -1.18126 0.97765 2.99412 0.88710 3.04602 -1.22070 3.01552 -1.10875 0.90772 -1.19272 2.98665 0.97362 0.89126 -1.21255 3.05760 3.03563 0.93182 -1.08122 -0.95720 1.15487 -3.08774 -3.08929 -0.97722 1.06335 1.12727 -3.04385 -1.00328 -0.95146 1.15905 -3.08475 1.12219 -3.05049 -1.01110 -3.08691 -0.97640 1.06298 0.97805 -1.13117 3.10167 -1.13409 3.03988 0.98953 3.09977 0.99055 -1.05979 -0.99377 2.18152 1.09544 -2.01245 -3.09562 0.07967 -3.13913 1.05336 -1.05113 1.05870 -1.03200 -3.13649 -0.99453 -3.08523 1.09347 1.05358 -1.04756 -3.13944 -3.13444 1.04761 -1.04427 -1.08175 3.10029 1.00841 3.13101 1.04978 -1.07274 1.01235 -1.06888 3.09178 -1.05284 -3.13407 1.02660 3.13779 0.01077 -0.01294 -3.13995 -3.13327 -0.02696 0.01820 3.12451 -3.09320 0.02811 0.01678 3.13809 3.09754 -0.03020 -0.01135 -3.13909 -0.00493 -3.12658 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0.00002 0.00002 0.00002 0.00003 0.00005 0.00006 0.00005 0.00001 0.00002 0.00001 0.00006 0.00007 0.00006 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00029 -0.00044 -0.00030 -0.00044 -0.00029 -0.00044 -0.00016 -0.00020 -0.00016 -0.00018 -0.00021 -0.00017 -0.00017 -0.00020 -0.00017 -0.00008 -0.00009 -0.00008 -0.00012 -0.00013 -0.00013 -0.00010 -0.00012 -0.00011 0.00006 0.00007 0.00007 0.00011 0.00012 0.00012 0.00010 0.00011 0.00011 0.00007 0.00004 0.00002 -0.00001 -0.00005 -0.00001 -0.00000 0.00004 -0.00015 -0.00010 -0.00001 0.00004 0.00018 0.00014 0.00003 0.00000 -0.00002 -0.00007 0.00002 -0.00003 -0.00003 0.00000 -0.00007 -0.00004 -0.00006 0.00005 -0.00000 0.00001 0.00004 0.00004 0.00006 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 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0.00004 -0.00015 -0.00010 -0.00001 0.00004 0.00018 0.00014 0.00003 0.00000 -0.00002 -0.00007 0.00002 -0.00003 -0.00003 0.00000 -0.00007 -0.00004 3.09664 3.19604 2.79890 2.73131 2.60788 2.78609 2.75835 2.90668 2.88034 2.06397 2.87333 2.05487 2.90012 2.06682 2.06974 2.89811 2.07036 2.06547 2.89942 2.07043 2.06782 2.07148 2.06753 2.90400 2.91853 2.92084 2.90653 2.63859 2.63186 2.65489 2.64088 2.62583 2.04936 2.63973 2.04446 2.04866 2.04512 2.06903 2.06529 2.06816 2.06785 2.06622 2.06945 2.06721 2.06757 2.06702 2.74992 2.06261 2.06623 2.27165 2.01400 1.75205 1.89512 1.85269 2.07244 2.10063 2.11896 1.88561 1.87032 1.92061 1.96073 1.90820 1.91774 1.88479 1.87981 1.88919 1.97826 1.91056 1.91876 1.96618 1.89432 1.87303 1.94227 1.91352 1.87083 1.96159 1.86500 1.89499 1.91683 1.95013 1.87117 1.93845 1.91082 1.91049 1.91070 1.92561 1.86633 1.93652 1.90915 1.91163 1.91133 1.92819 1.86561 1.91727 1.90143 1.95963 1.90770 1.88814 1.88896 2.03337 2.16655 2.08322 2.09440 2.14952 2.03881 2.09513 2.07740 2.11056 2.09005 2.11108 2.08152 2.12761 2.09312 2.06228 2.13133 2.10285 2.04892 1.92396 1.95349 1.93472 1.87894 1.88646 1.88396 1.93377 1.94833 1.92582 1.88462 1.88770 1.88153 1.91210 1.95059 1.95265 1.87914 1.87667 1.88978 1.95191 1.83361 1.92226 1.93531 1.92532 1.89274 3.13357 3.12536 3.16502 3.14388 1.13369 -0.80535 -1.88686 0.08496 1.09384 -3.07291 -0.98834 -2.59444 0.55683 1.72659 -2.41412 -0.34027 1.85055 -2.33187 -0.29694 -2.99714 1.20495 -0.94399 1.22672 -0.85437 -3.00331 -0.90712 -2.98821 1.14604 -1.18123 0.97768 2.99415 0.88712 3.04603 -1.22068 3.01554 -1.10873 0.90774 -1.19267 2.98671 0.97367 0.89128 -1.21253 3.05761 3.03569 0.93189 -1.08116 -0.95720 1.15487 -3.08775 -3.08930 -0.97722 1.06334 1.12726 -3.04385 -1.00329 -0.95144 1.15907 -3.08473 1.12220 -3.05047 -1.01109 -3.08689 -0.97638 1.06301 0.97805 -1.13118 3.10167 -1.13410 3.03987 0.98953 3.09977 0.99055 -1.05979 -0.99406 2.18108 1.09514 -2.01290 -3.09591 0.07924 -3.13929 1.05316 -1.05129 1.05852 -1.03222 -3.13667 -0.99469 -3.08543 1.09331 1.05350 -1.04765 -3.13953 -3.13455 1.04748 -1.04440 -1.08185 3.10018 1.00830 3.13108 1.04985 -1.07267 1.01247 -1.06876 3.09190 -1.05273 -3.13396 1.02671 3.13786 0.01081 -0.01292 -3.13996 -3.13332 -0.02697 0.01820 3.12455 -3.09334 0.02801 0.01677 3.13813 3.09772 -0.03006 -0.01131 -3.13909 -0.00495 -3.12665 3.12181 0.00011 -0.00594 3.12224 -3.11290 0.01529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001393 0.000293 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.652316e-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 R50 R51 1 1 1 2 2 3 4 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 3 4 5 6 13 7 22 7 8 25 9 26 10 27 28 11 29 30 11 31 32 33 34 14 19 20 21 15 16 17 18 17 35 18 36 37 38 39 40 41 42 43 44 45 46 47 23 48 49 24 50 1.6387 1.6912 1.4811 1.4453 1.38 1.4743 1.4596 1.5382 1.5242 1.0922 1.5205 1.0874 1.5347 1.0937 1.0953 1.5336 1.0956 1.093 1.5343 1.0956 1.0942 1.0962 1.0941 1.5367 1.5444 1.5456 1.5381 1.3963 1.3927 1.4049 1.3975 1.3895 1.0845 1.3969 1.0819 1.0841 1.0822 1.0949 1.0929 1.0944 1.0943 1.0934 1.0951 1.0939 1.0941 1.0938 1.4552 1.0915 1.0934 1.2021 1.0658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A89 A90 3 3 4 6 1 1 2 2 2 7 7 8 3 3 3 6 6 9 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 11 11 31 9 9 9 10 10 33 14 14 14 19 19 20 2 2 15 12 12 17 13 13 17 13 13 18 14 14 15 14 14 16 12 12 12 39 39 40 12 12 12 42 42 43 12 12 12 45 45 46 4 4 4 23 23 48 1 1 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 5 5 13 7 22 7 8 25 8 25 25 6 9 26 9 26 26 10 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 19 20 21 20 21 21 15 16 16 17 18 18 17 35 35 18 36 36 15 37 37 16 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 23 48 49 48 49 49 100.3897 108.5821 106.1525 118.7421 120.36 121.4095 108.0379 107.1615 110.0424 112.3416 109.3316 109.8776 107.9929 107.7052 108.2439 113.3453 109.4661 109.9349 112.6545 108.536 107.3167 111.2837 109.6363 107.1907 112.3916 106.8563 108.575 109.8266 111.734 107.2098 111.0644 109.4823 109.463 109.475 110.3297 106.9331 110.9544 109.386 109.5282 109.5108 110.4775 106.8916 109.8545 108.942 112.2778 109.3029 108.1816 108.2307 116.5039 124.1343 119.3595 120.0008 123.158 116.8148 120.0423 119.0258 120.9265 119.7511 120.9561 119.2624 121.9034 119.9261 118.1606 122.1167 120.4845 117.3943 110.2333 111.9278 110.8516 107.654 108.0863 107.9436 110.7974 111.6293 110.3419 107.9808 108.1571 107.8049 109.5553 111.759 111.8791 107.6678 107.5244 108.2765 111.8397 105.0591 110.1374 110.8811 110.3123 108.4455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A91 A92 A93 22 23 22 23 24 23 24 50 24 2 2 2 -1 -1 -2 179.5419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.0684 181.3469 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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 4 5 3 5 13 13 13 6 6 1 1 1 1 1 1 2 2 2 8 8 8 25 25 25 2 2 2 7 7 7 25 25 25 3 3 3 6 6 6 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 19 19 20 20 21 21 14 14 14 20 20 20 21 21 21 14 14 14 19 19 19 21 21 21 14 14 14 19 19 19 20 20 20 2 2 16 16 2 2 15 15 12 12 18 18 12 12 17 17 13 13 35 35 13 13 36 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 3 3 4 4 6 6 6 13 13 7 7 7 22 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 7 7 22 22 7 8 25 15 16 6 9 26 23 48 49 3 9 26 3 9 26 3 9 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 17 18 17 18 17 18 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 17 35 17 35 18 36 18 36 15 37 15 37 16 38 16 38 14 37 14 37 14 38 14 64.9573 -46.1445 -108.0899 4.8891 62.6776 -176.0592 -56.6229 -148.6549 31.8963 98.9138 -138.3312 -19.5098 106.0211 -133.616 -17.0231 -171.7204 69.041 -54.0807 70.2883 -48.9503 -172.072 -51.9708 -171.2094 65.6689 -67.6814 56.0154 171.5504 50.8273 174.5241 -69.9409 172.7765 -63.5268 52.0083 -68.3378 171.1226 55.7842 51.0657 -69.4739 175.1876 173.9288 53.3892 -61.9492 -54.8433 66.1691 -176.9146 -177.0032 -55.9908 60.9254 64.5876 -174.3999 -57.4837 -54.5144 66.4086 -176.7432 64.2968 -174.7801 -57.9319 -176.8667 -55.9437 60.9045 56.0382 -64.8112 177.7129 -64.9786 174.1721 56.6961 177.6039 56.7545 -60.7214 -56.9388 124.9922 62.764 -115.305 -177.366 4.5649 -179.8587 60.353 -60.2253 60.6588 -59.1295 -179.7078 -56.9821 -176.7705 62.6513 60.3657 -60.0208 -179.8769 -179.5899 60.0236 -59.8325 -61.9798 177.6338 57.7776 179.3939 60.1479 -61.4634 58.0035 -61.2425 177.1462 -60.3231 -179.5691 58.8196 179.7818 0.6173 -0.7416 -179.9062 -179.5231 -1.5448 1.0428 179.0212 -177.2271 1.6106 0.9616 179.7994 177.4761 -1.7304 -0.6502 -179.8567 -0.2826 -179.1401 178.8657 0.0083 -0.3389 178.8909 -178.3517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 716 A 692 A 692 1086 716 94 94 2412.3375717561 50 50 50 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 -0.0668075720 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.690928 0.000000 1.638702 3.691607 0.000000 1.691246 5.225281 2.558374 0.000000 1.481114 4.329099 2.534937 2.539238 0.000000 3.535000 1.445342 2.437326 4.384675 3.372811 0.000000 2.702063 2.414906 1.474311 3.134338 3.044724 1.538168 0.000000 4.399667 2.390037 3.039799 5.435979 4.487417 1.524206 2.543929 0.000000 3.847393 3.027218 2.418470 3.917017 4.484526 2.555672 1.520498 2.958094 0.000000 5.199622 2.981303 3.613059 5.927832 5.576413 2.545663 2.962181 1.534676 2.527659 0.000000 4.630605 3.594353 3.005185 5.055094 5.351930 2.975783 2.537805 2.530204 1.533613 1.534306 0.000000 7.471902 5.743377 7.598524 6.944646 6.616523 6.607611 6.557377 8.016929 7.217960 8.531221 8.547246 0.000000 4.864385 1.380010 4.237761 5.099878 4.265087 2.431400 2.943133 3.694298 3.688696 4.282263 4.638709 4.366672 0.000000 6.342456 4.208980 6.285748 6.020264 5.511370 5.103134 5.167103 6.490338 5.870492 7.029791 7.129379 1.536734 2.831091 0.000000 6.006532 2.360897 5.324910 5.952872 5.502134 3.626573 3.917311 4.714426 4.244306 4.949376 5.235689 3.840981 1.396287 2.442936 0.000000 4.417591 2.449709 4.277407 4.662815 3.486391 2.934972 3.306963 4.376425 4.424975 5.251568 5.495332 3.870444 1.392723 2.445393 2.407523 0.000000 6.641632 3.643493 6.233386 6.354420 6.012025 4.791726 4.912779 6.011181 5.311459 6.301337 6.462345 2.548402 2.413099 1.404911 1.389523 2.774839 0.000000 5.261143 3.705027 5.374898 5.173051 4.263232 4.300274 4.446365 5.757027 5.456113 6.543435 6.674872 2.581426 2.412835 1.397491 2.770577 1.396882 2.387074 0.000000 8.808661 6.439751 8.807296 8.393105 7.895012 7.500852 7.661060 8.799164 8.246603 9.274918 9.466528 1.544420 5.116224 2.521692 4.368012 4.824487 3.049649 3.662263 0.000000 7.736770 6.356693 7.841065 6.893860 7.128102 7.164894 6.808685 8.569770 7.233255 8.874533 8.652174 1.545648 5.044067 2.508513 4.352287 4.729953 3.082573 3.581063 2.520406 0.000000 7.492546 6.531779 7.931623 6.995993 6.485546 7.174947 7.114116 8.646670 7.994214 9.355662 9.349810 1.538071 5.173307 2.553289 4.994841 4.291782 3.864056 2.897098 2.496659 2.498428 0.000000 2.750243 5.286388 3.597967 1.459626 2.871676 4.786662 3.679043 6.088016 4.521799 6.626940 5.878621 5.732087 4.778223 5.014232 5.456509 4.134713 5.552276 4.266416 7.234731 5.623141 5.689250 0.000000 3.645854 4.760538 3.913847 2.414216 3.745055 4.607070 3.465106 5.946598 3.993453 6.253922 5.495407 4.912125 4.116376 4.180737 4.476341 3.763403 4.499012 3.789257 6.369759 4.599659 5.214901 1.455196 0.000000 4.608865 4.626419 4.530291 3.483012 4.682986 4.793596 3.735620 6.094033 3.937872 6.195778 5.468861 4.456815 3.891818 3.759223 3.879980 3.843162 3.809877 3.764714 5.808038 3.939446 5.082151 2.657107 1.202104 0.000000 3.240888 2.089007 2.606617 4.333205 2.710744 1.092204 2.161283 2.155964 3.480816 3.482916 3.934486 6.560398 2.705070 5.103594 4.069271 2.703688 5.065783 4.065042 7.482857 7.273734 6.910120 4.677749 4.761751 5.141655 0.000000 2.701557 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7.086024 6.172935 3.280273 6.239149 3.395478 7.452158 7.285623 7.037237 4.646455 6.023343 6.261350 5.951420 5.360381 4.196350 1.772594 0.000000 5.534962 4.748079 5.240213 4.485506 5.591366 5.176450 4.242101 6.398365 4.176306 6.323463 5.651636 4.294927 3.979199 3.674145 3.595947 4.195580 3.429166 4.041029 5.478021 3.596306 5.195345 3.722628 2.267793 1.065765 5.659254 3.386181 7.085575 6.995038 3.625068 3.976944 6.055672 7.381042 6.293497 5.914671 3.965392 4.889770 3.687310 4.672361 6.134439 5.348156 6.173233 2.962285 3.316307 4.508960 5.870286 5.936302 4.834733 4.244588 4.212625 0.000000 C19H26O4S 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 0 0 324.26589999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;1;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/rA:50nS0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6164,2.2541,-.722;.8816,-2.1034,-.6345;3.093,.8071,-.1182;1.7964,2.8872,.6148;1.5883,2.0163,-1.7613;1.9937,-1.2208,-.9054;2.0936,-.2118,.2513;3.2396,-2.0907,-1.0246;2.5373,-.8405,1.5627;3.6375,-2.7391,.3082;3.8102,-1.6814,1.4062;-4.4552,-.0631,-.0497;-.3883,-1.568,-.5629;-3.032,-.5962,-.2774;-1.2822,-2.1984,.305;-.8151,-.467,-1.3013;-2.5791,-1.7175,.4378;-2.1208,.0056,-1.1494;-5.4842,-1.1826,-.3201;-4.586,.4077,1.4167;-4.7865,1.1254,-.968;.3413,3.0008,.6308;-.2707,1.9982,1.4897;-.7957,1.1644,2.1784;1.8254,-.6828,-1.8409;1.1348,.284,.3835;3.0641,-2.8454,-1.7965;4.053,-1.4484,-1.3788;1.7126,-1.4749,1.9059;2.6649,-.0471,2.3036;2.8665,-3.4566,.6102;4.5649,-3.3047,.176;4.651,-1.0251,1.1534;4.054,-2.157,2.3609;-.9437,-3.0543,.8785;-.1397,.0506,-1.9695;-3.2432,-2.2215,1.1307;-2.4064,.8744,-1.7281;-6.501,-.8085,-.1621;-5.3393,-2.0391,.3431;-5.4099,-1.539,-1.3522;-3.8713,1.2076,1.6332;-4.4019,-.4089,2.1201;-5.5944,.7909,1.605;-5.8098,1.4616,-.777;-4.7187,.8523,-2.0253;-4.1219,1.9757,-.79;.1394,4.007,1.0025;-.0536,2.9219,-.3858;-1.2569,.4129,2.7771; 0.3453311 0.1542562 0.1273485 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= 692 RedAO= T EigKep= 1.09D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 7.32D-07 NBFU= 690 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= 713 710 712 713 713 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1439.03635837846 -1439.03635837859 -0.000000000135 -1439.03635838 2 1.434014072111e+03 -8.196701721283e+03 2.911381557582e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548708051 LenY= 7548194679 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15489 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 800000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 2.44D+02 6.18D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 4.33D+01 1.12D+00. 150 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 6.24D-01 6.14D-02. 150 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 2.24D-03 3.91D-03. 150 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 5.62D-06 1.40D-04. 119 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 1.06D-08 6.50D-06. 35 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 1.48D-11 2.32D-07. 3 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 2.01D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 907 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.620 -16.290 329.457 -23.462 -28.377 307.974 396.174 -8.720 367.069 -26.853 -43.977 352.876 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT53014S 2024-08-22T07:53:31.000 -89.04357 -19.17811 -19.17541 -19.14988 -19.14233 -10.25878 -10.23673 -10.23013 -10.23001 -10.18525 -10.18417 -10.17765 -10.17360 -10.17065 -10.16969 -10.16933 -10.16818 -10.16627 -10.16365 -10.15946 -10.15841 -10.15036 -10.14995 -10.14918 -8.11161 -6.07497 -6.07439 -6.06649 -1.13329 -1.06342 -1.04850 -1.03196 -0.86168 -0.83601 -0.80969 -0.79844 -0.76030 -0.75705 -0.74705 -0.73056 -0.71825 -0.68046 -0.67922 -0.66847 -0.63069 -0.61933 -0.60665 -0.59893 -0.57177 -0.54854 -0.54632 -0.54440 -0.52710 -0.51406 -0.50360 -0.49514 -0.49137 -0.47637 -0.47314 -0.45854 -0.44815 -0.44419 -0.43690 -0.43368 -0.42733 -0.41971 -0.41476 -0.41414 -0.39864 -0.39693 -0.39433 -0.39137 -0.38494 -0.37549 -0.37307 -0.36810 -0.36003 -0.35765 -0.35676 -0.34464 -0.34053 -0.33461 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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 49 50 S O 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 0.978979 -0.000802 -0.006817 -0.226141 -0.435061 -0.061596 -0.154116 -0.630814 -0.606401 -0.352117 -0.461574 0.494730 -0.228249 1.152916 -0.374029 -0.001080 -0.724165 -0.403070 -0.624779 -0.606359 -0.578128 -0.680283 1.078947 -0.936022 0.215722 0.164795 0.177223 0.178796 0.182036 0.187839 0.159270 0.157593 0.160771 0.162293 0.151942 0.168906 0.152669 0.155380 0.149449 0.147750 0.150641 0.147718 0.150644 0.150159 0.157105 0.154418 0.149037 0.230401 0.242027 0.181446 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O C C C C C C C C C C C C C C C C C C C 0.978979 -0.000802 -0.006817 -0.226141 -0.435061 0.154126 0.010680 -0.274795 -0.236526 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1166.9347 1182.8507 1204.2895 1220.3644 1226.1825 1243.4427 1275.2666 1279.0155 1284.1879 1295.6896 1321.6957 1340.4218 1342.7576 1354.5144 1362.6975 1376.4810 1384.6986 1389.6433 1395.7524 1399.8909 1400.8734 1415.3812 1424.5899 1426.9266 1439.5346 1458.2230 1466.2838 1468.5441 1477.5331 1480.6967 1480.9889 1482.4493 1490.9821 1496.1304 1499.9271 1508.3149 1536.7814 1611.9463 1643.0686 2216.9126 3012.7378 3015.1846 3018.6758 3022.4437 3022.5816 3032.4556 3033.4408 3057.7723 3059.6366 3064.4679 3072.0576 3075.5813 3076.2226 3077.0290 3081.5359 3084.1597 3084.9294 3087.9110 3091.1260 3105.1969 3132.4637 3169.8345 3185.5249 3192.7515 3208.3791 3448.3600 4.0884 3.4528 4.8376 4.5128 4.3907 3.7395 6.7318 5.7214 4.4478 3.7894 4.8540 4.0823 3.2155 3.9564 3.8483 3.0441 1.8874 2.5688 2.7313 1.2253 2.3227 2.6092 2.8690 2.6177 1.0806 3.0637 2.1783 3.4006 3.6591 2.9966 3.5268 5.3521 3.1859 3.1170 5.0289 4.1456 4.6602 3.6168 3.3081 3.4599 7.1758 5.6529 3.5503 1.2620 3.7757 3.7265 3.7030 1.2914 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Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C19H26O4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.26589999999976 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Propargite CONF135 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 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 31.9720718 15.9949146 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 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 13.6000000 5.6000000 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 716 A 692 A 692 1086 716 94 94 2412.3375717561 50 50 50 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 -0.0668075720 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.690928 0.000000 1.638702 3.691607 0.000000 1.691246 5.225281 2.558374 0.000000 1.481114 4.329099 2.534937 2.539238 0.000000 3.535000 1.445342 2.437326 4.384675 3.372811 0.000000 2.702063 2.414906 1.474311 3.134338 3.044724 1.538168 0.000000 4.399667 2.390037 3.039799 5.435979 4.487417 1.524206 2.543929 0.000000 3.847393 3.027218 2.418470 3.917017 4.484526 2.555672 1.520498 2.958094 0.000000 5.199622 2.981303 3.613059 5.927832 5.576413 2.545663 2.962181 1.534676 2.527659 0.000000 4.630605 3.594353 3.005185 5.055094 5.351930 2.975783 2.537805 2.530204 1.533613 1.534306 0.000000 7.471902 5.743377 7.598524 6.944646 6.616523 6.607611 6.557377 8.016929 7.217960 8.531221 8.547246 0.000000 4.864385 1.380010 4.237761 5.099878 4.265087 2.431400 2.943133 3.694298 3.688696 4.282263 4.638709 4.366672 0.000000 6.342456 4.208980 6.285748 6.020264 5.511370 5.103134 5.167103 6.490338 5.870492 7.029791 7.129379 1.536734 2.831091 0.000000 6.006532 2.360897 5.324910 5.952872 5.502134 3.626573 3.917311 4.714426 4.244306 4.949376 5.235689 3.840981 1.396287 2.442936 0.000000 4.417591 2.449709 4.277407 4.662815 3.486391 2.934972 3.306963 4.376425 4.424975 5.251568 5.495332 3.870444 1.392723 2.445393 2.407523 0.000000 6.641632 3.643493 6.233386 6.354420 6.012025 4.791726 4.912779 6.011181 5.311459 6.301337 6.462345 2.548402 2.413099 1.404911 1.389523 2.774839 0.000000 5.261143 3.705027 5.374898 5.173051 4.263232 4.300274 4.446365 5.757027 5.456113 6.543435 6.674872 2.581426 2.412835 1.397491 2.770577 1.396882 2.387074 0.000000 8.808661 6.439751 8.807296 8.393105 7.895012 7.500852 7.661060 8.799164 8.246603 9.274918 9.466528 1.544420 5.116224 2.521692 4.368012 4.824487 3.049649 3.662263 0.000000 7.736770 6.356693 7.841065 6.893860 7.128102 7.164894 6.808685 8.569770 7.233255 8.874533 8.652174 1.545648 5.044067 2.508513 4.352287 4.729953 3.082573 3.581063 2.520406 0.000000 7.492546 6.531779 7.931623 6.995993 6.485546 7.174947 7.114116 8.646670 7.994214 9.355662 9.349810 1.538071 5.173307 2.553289 4.994841 4.291782 3.864056 2.897098 2.496659 2.498428 0.000000 2.750243 5.286388 3.597967 1.459626 2.871676 4.786662 3.679043 6.088016 4.521799 6.626940 5.878621 5.732087 4.778223 5.014232 5.456509 4.134713 5.552276 4.266416 7.234731 5.623141 5.689250 0.000000 3.645854 4.760538 3.913847 2.414216 3.745055 4.607070 3.465106 5.946598 3.993453 6.253922 5.495407 4.912125 4.116376 4.180737 4.476341 3.763403 4.499012 3.789257 6.369759 4.599659 5.214901 1.455196 0.000000 4.608865 4.626419 4.530291 3.483012 4.682986 4.793596 3.735620 6.094033 3.937872 6.195778 5.468861 4.456815 3.891818 3.759223 3.879980 3.843162 3.809877 3.764714 5.808038 3.939446 5.082151 2.657107 1.202104 0.000000 3.240888 2.089007 2.606617 4.333205 2.710744 1.092204 2.161283 2.155964 3.480816 3.482916 3.934486 6.560398 2.705070 5.103594 4.069271 2.703688 5.065783 4.065042 7.482857 7.273734 6.910120 4.677749 4.761751 5.141655 0.000000 2.701557 2.607715 2.088014 2.695872 2.794084 2.159438 1.087396 3.471572 2.149836 3.925352 3.473657 5.617546 2.577916 4.309793 3.465618 2.684184 4.219234 3.609239 6.816006 5.814683 6.131663 2.841130 2.477377 2.779083 2.521846 0.000000 5.230669 2.581472 4.019756 6.346988 5.080897 2.139933 3.474395 1.093712 3.947331 2.184026 3.488386 8.205642 3.882347 6.673011 4.870857 4.577119 6.173289 5.952298 8.832796 8.912402 8.836646 6.890850 6.736449 6.839248 2.492573 4.274067 0.000000 4.025373 3.322706 2.756456 5.278657 4.269078 2.125231 2.832974 1.095260 3.364421 2.164378 2.805271 8.722072 4.517175 7.220537 5.644605 4.966579 6.881573 6.346795 9.599432 9.267747 9.215748 6.132761 6.229029 6.556598 2.400320 3.823927 1.761785 0.000000 4.650600 2.745806 3.348172 4.549940 5.064856 2.836679 2.116206 3.361319 1.095589 2.802853 2.166115 6.622679 3.243079 5.296292 3.472087 4.206133 4.542364 5.120766 7.538930 6.592124 7.567057 4.851697 4.021057 3.651241 3.831263 2.396944 4.172813 4.033246 0.000000 3.801558 4.005117 2.603493 3.495181 4.684025 3.482152 2.136670 3.947574 1.093003 3.489194 2.188159 7.498909 4.455533 6.278341 4.919530 5.028093 5.811226 5.901590 8.636022 7.319027 8.222015 4.181786 3.669162 3.668584 4.276169 2.477359 4.980015 4.177377 1.761697 0.000000 5.869305 2.705603 4.331390 6.433391 6.100015 2.838550 3.354832 2.162678 2.803498 1.095621 2.162260 8.096831 3.941643 6.615290 4.346041 5.113262 5.719151 6.321072 8.704668 8.433426 9.058388 6.933631 6.353691 6.101122 3.845131 4.128188 2.490888 3.065336 2.633874 3.812193 0.000000 5.958428 3.958131 4.377216 6.796811 6.397354 3.481832 3.959702 2.161405 3.479441 1.094240 2.172102 9.587556 5.300592 8.078030 5.952250 6.259322 7.322858 7.577146 10.282720 9.952876 10.410761 7.602984 7.295788 7.260673 4.294947 4.968607 2.520719 2.474910 3.804740 4.329971 1.759574 0.000000 4.290709 4.309060 2.720621 4.872951 5.208292 3.367252 2.831259 2.805588 2.160929 2.163135 1.096182 9.235622 5.351206 7.826911 6.107344 6.017944 7.298352 7.226562 10.243023 9.351192 9.909246 5.920796 5.785890 5.959102 4.131244 3.830179 3.812297 2.636089 3.066385 2.494867 3.064538 2.481735 0.000000 5.570325 4.363423 3.981915 5.795657 6.363076 3.973632 3.475273 3.482689 2.161192 2.173857 1.094089 9.088544 5.350636 7.720624 5.718679 6.322632 6.920192 7.424763 9.955634 9.061903 10.000531 6.586424 6.060270 5.880801 4.979421 4.288355 4.328685 3.806232 2.480756 2.526793 2.482724 2.520307 1.759431 0.000000 6.589016 2.554488 5.674440 6.548200 6.252303 3.895158 4.206952 4.695769 4.181676 4.627373 4.976241 4.705238 2.143624 3.426255 1.084473 3.385611 2.157722 3.854994 5.055307 5.053808 5.970489 6.194919 5.133590 4.416850 4.548300 3.963545 4.823062 5.713243 3.256718 4.908768 3.840807 5.558891 5.957713 5.289574 0.000000 3.742774 2.732166 3.801359 4.298135 2.625620 2.701880 3.160471 4.110650 4.520732 5.219018 5.476974 4.724641 2.158758 3.412771 3.396536 1.081880 3.856336 2.144570 5.727543 5.600303 4.873534 3.961954 3.971993 4.344641 2.101476 2.686239 4.322148 4.491593 4.558219 5.112232 5.290765 6.163958 5.819051 6.419744 4.289274 0.000000 7.602529 4.488234 7.133026 7.194589 7.047461 5.707189 5.770061 6.832933 5.958862 6.949063 7.079434 2.742376 3.383155 2.160722 2.127890 3.858595 1.084103 3.379147 2.864637 2.966012 4.241201 6.353804 5.173998 4.307216 6.073613 5.099331 6.981408 7.754320 5.071388 6.403848 6.255038 7.940521 7.984435 7.400467 2.458644 4.940160 0.000000 5.305105 4.568778 5.730553 5.215707 4.154850 4.942366 5.034599 6.415852 6.181406 7.330267 7.416309 2.809600 3.375746 2.158406 3.852166 2.124537 3.382084 1.082233 3.960653 3.854661 2.511186 4.199450 4.022238 4.235440 4.510617 4.165044 6.615701 6.873149 5.974234 6.543781 7.213041 8.347980 7.856097 8.224679 4.936434 2.423767 4.296206 0.000000 9.634356 7.510185 9.729209 9.116393 8.716382 8.537104 8.625186 9.862390 9.201440 10.331436 10.466248 2.180279 6.172731 3.477402 5.420861 5.809000 4.070322 4.563348 1.094884 2.763892 2.707237 7.871252 7.030165 6.474650 8.494923 7.732891 9.915217 10.643127 8.496153 9.522217 9.765193 11.348990 11.231457 10.935792 6.083554 6.668662 3.778973 4.695852 0.000000 9.102687 6.297565 8.911636 8.675234 8.298610 7.483346 7.654724 8.687338 8.060048 9.004149 9.217980 2.200074 5.055177 2.791116 4.060385 5.063988 2.780502 4.094756 1.092904 2.776131 3.469645 7.599480 6.580658 5.854486 7.611964 6.878424 8.708887 9.567022 7.245026 8.478099 8.331616 9.986125 10.074289 9.608277 4.542941 6.062191 2.246560 4.623875 1.766067 0.000000 8.899804 6.357429 8.906548 8.682784 7.860223 7.423886 7.786852 8.673253 8.493682 9.276532 9.624956 2.187757 5.083352 2.774606 4.496585 4.718502 3.354048 3.639383 1.094423 3.483591 2.763168 7.590651 6.855641 6.408162 7.302172 7.012125 8.585633 9.463342 7.832651 8.988488 8.719383 10.244529 10.380997 10.185023 5.217221 5.539180 3.365299 3.871295 1.772155 1.768952 0.000000 6.980865 6.220533 7.192312 5.998397 6.479542 6.836591 6.285204 8.276877 6.728255 8.585716 8.209942 2.188033 4.965658 2.758317 4.479723 4.555866 3.413884 3.500288 3.482767 1.094256 2.758699 4.686827 3.689213 3.123905 6.935088 5.241768 8.734354 8.883699 6.200854 6.689190 8.258265 9.677470 8.823013 8.640615 5.225290 5.314405 3.522100 3.681743 3.768668 3.789464 4.338587 0.000000 8.026544 6.194715 7.915937 7.179722 7.538570 7.121490 6.761806 8.432622 6.974862 8.564165 8.340677 2.197822 4.964946 2.767613 4.028544 4.957290 2.804501 4.008144 2.779369 1.093398 3.469659 6.028413 4.822682 3.934895 7.385374 5.843894 8.775933 9.209076 6.210435 7.078374 8.024814 9.621238 9.125208 8.638014 4.527515 5.924719 2.367863 4.520817 3.126409 2.587303 3.788199 1.769633 0.000000 8.658731 7.438503 8.856700 7.745884 8.026581 8.241842 7.870388 9.657000 8.293833 9.968536 9.726180 2.182910 6.112923 3.468930 5.405644 5.733340 4.092265 4.502209 2.759159 1.095109 2.717518 6.408217 5.460147 4.847309 8.312651 6.857985 9.988134 10.343572 7.656213 8.331033 9.519356 11.046618 10.414959 10.116977 6.078013 6.563477 3.850634 4.613066 2.550029 3.109082 3.769296 1.772996 1.768346 0.000000 8.463630 7.583186 8.951145 7.862824 7.483982 8.252665 8.143795 9.724803 8.969280 10.395988 10.353251 2.165329 6.214285 3.492912 5.921608 5.379784 4.692515 3.983442 2.703020 2.724102 1.093917 6.495161 6.009023 5.827902 8.001735 7.138773 9.916472 10.300733 8.509324 9.142577 10.069337 11.456911 10.924297 10.965193 6.841990 5.963517 4.877643 3.582344 2.451383 3.705474 3.081248 3.103413 3.724809 2.483952 0.000000 7.580711 6.483297 8.041216 7.318250 6.418966 7.113885 7.260968 8.543767 8.269695 9.389868 9.536051 2.193264 5.171893 2.828084 5.152284 4.183616 4.153072 2.869314 2.763022 3.473128 1.094114 6.105223 5.783861 5.758310 6.724259 6.355221 8.619551 9.091341 7.888717 8.606084 9.113002 10.407241 10.070762 10.259327 6.159837 4.648936 4.645962 2.331433 3.067042 3.788705 2.578534 3.772073 4.344580 3.734941 1.766418 0.000000 6.744405 6.457409 7.339732 6.150631 5.792407 6.901525 6.670938 8.413189 7.603340 9.145736 9.006441 2.194529 5.152596 2.839967 5.165837 4.142860 4.186545 2.831078 3.471526 2.746570 1.093815 4.794711 4.475454 4.531383 6.598699 5.645556 8.711752 8.882537 7.294970 7.728020 8.961473 10.211570 9.473458 9.687753 6.179453 4.577687 4.698653 2.244098 3.715721 4.345625 3.785228 2.554334 3.772748 3.050938 1.764560 1.773170 0.000000 3.490256 6.369282 4.496535 2.037084 3.701453 5.865837 4.709688 7.134563 5.437084 7.630797 6.782023 6.227671 5.814641 5.734647 6.404270 5.122058 6.362309 5.074541 7.765756 5.954530 6.037532 1.091488 2.107414 3.215259 5.737795 3.903185 7.958873 7.123757 5.774334 4.950419 7.955885 8.586552 6.760187 7.427275 7.144992 4.956264 7.088942 4.873454 8.285022 8.185770 8.191341 4.931626 6.432200 6.601800 6.711169 6.536133 5.049584 0.000000 2.772750 5.117583 3.800663 2.103551 2.325562 4.650054 3.851759 6.031502 4.966355 6.793604 6.271410 5.328870 4.505822 4.610793 5.310690 3.591988 5.345961 3.655268 6.807495 5.487448 5.095743 1.093403 2.101855 3.195963 4.317666 2.993758 6.706101 6.078613 5.263387 4.841249 7.085447 7.772795 6.331034 7.086024 6.172935 3.280273 6.239149 3.395478 7.452158 7.285623 7.037237 4.646455 6.023343 6.261350 5.951420 5.360381 4.196350 1.772594 0.000000 5.534962 4.748079 5.240213 4.485506 5.591366 5.176450 4.242101 6.398365 4.176306 6.323463 5.651636 4.294927 3.979199 3.674145 3.595947 4.195580 3.429166 4.041029 5.478021 3.596306 5.195345 3.722628 2.267793 1.065765 5.659254 3.386181 7.085575 6.995038 3.625068 3.976944 6.055672 7.381042 6.293497 5.914671 3.965392 4.889770 3.687310 4.672361 6.134439 5.348156 6.173233 2.962285 3.316307 4.508960 5.870286 5.936302 4.834733 4.244588 4.212625 0.000000 C19H26O4S 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 0 0 324.26589999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;1;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/rA:50nS0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6164,2.2541,-.722;.8816,-2.1034,-.6345;3.093,.8071,-.1182;1.7964,2.8872,.6148;1.5883,2.0163,-1.7613;1.9937,-1.2208,-.9054;2.0936,-.2118,.2513;3.2396,-2.0907,-1.0246;2.5373,-.8405,1.5627;3.6375,-2.7391,.3082;3.8102,-1.6814,1.4062;-4.4552,-.0631,-.0497;-.3883,-1.568,-.5629;-3.032,-.5962,-.2774;-1.2822,-2.1984,.305;-.8151,-.467,-1.3013;-2.5791,-1.7175,.4378;-2.1208,.0056,-1.1494;-5.4842,-1.1826,-.3201;-4.586,.4077,1.4167;-4.7865,1.1254,-.968;.3413,3.0008,.6308;-.2707,1.9982,1.4897;-.7957,1.1644,2.1784;1.8254,-.6828,-1.8409;1.1348,.284,.3835;3.0641,-2.8454,-1.7965;4.053,-1.4484,-1.3788;1.7126,-1.4749,1.9059;2.6649,-.0471,2.3036;2.8665,-3.4566,.6102;4.5649,-3.3047,.176;4.651,-1.0251,1.1534;4.054,-2.157,2.3609;-.9437,-3.0543,.8785;-.1397,.0506,-1.9695;-3.2432,-2.2215,1.1307;-2.4064,.8744,-1.7281;-6.501,-.8085,-.1621;-5.3393,-2.0391,.3431;-5.4099,-1.539,-1.3522;-3.8713,1.2076,1.6332;-4.4019,-.4089,2.1201;-5.5944,.7909,1.605;-5.8098,1.4616,-.777;-4.7187,.8523,-2.0253;-4.1219,1.9757,-.79;.1394,4.007,1.0025;-.0536,2.9219,-.3858;-1.2569,.4129,2.7771; 0.3453311 0.1542562 0.1273485 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= 692 RedAO= T EigKep= 1.09D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 7.32D-07 NBFU= 690 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= 713 710 712 713 713 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1439.03635837862 -1439.03635838 1 1.434014071851e+03 -8.196701720129e+03 2.911381556689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548708051 LenY= 7548194679 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. PT384.700S 2024-08-22T07:54:20.000 -89.04357 -19.17811 -19.17541 -19.14988 -19.14233 -10.25878 -10.23673 -10.23013 -10.23001 -10.18525 -10.18417 -10.17765 -10.17360 -10.17065 -10.16969 -10.16933 -10.16818 -10.16627 -10.16365 -10.15946 -10.15841 -10.15036 -10.14995 -10.14918 -8.11161 -6.07496 -6.07439 -6.06649 -1.13329 -1.06342 -1.04850 -1.03196 -0.86168 -0.83601 -0.80969 -0.79844 -0.76030 -0.75705 -0.74705 -0.73056 -0.71825 -0.68046 -0.67922 -0.66847 -0.63069 -0.61933 -0.60665 -0.59893 -0.57177 -0.54854 -0.54632 -0.54440 -0.52710 -0.51406 -0.50360 -0.49514 -0.49137 -0.47637 -0.47314 -0.45854 -0.44815 -0.44419 -0.43690 -0.43368 -0.42733 -0.41971 -0.41476 -0.41414 -0.39864 -0.39693 -0.39433 -0.39137 -0.38494 -0.37549 -0.37307 -0.36810 -0.36003 -0.35765 -0.35676 -0.34464 -0.34053 -0.33461 -0.32730 -0.32286 -0.32259 -0.31746 -0.31237 -0.31111 -0.30671 -0.29348 -0.28873 -0.28505 -0.25604 -0.22361 -0.03027 -0.01536 -0.01184 -0.00174 0.00194 0.01046 0.01283 0.01662 0.02358 0.02542 0.02837 0.03096 0.03441 0.03689 0.03966 0.04275 0.04456 0.05297 0.05351 0.05862 0.06211 0.06373 0.06977 0.07104 0.07194 0.07527 0.07795 0.08023 0.08795 0.09045 0.09210 0.09896 0.10191 0.10417 0.10607 0.10787 0.11043 0.11395 0.11748 0.12127 0.12481 0.12768 0.13078 0.13315 0.13478 0.13784 0.14074 0.14328 0.14464 0.14910 0.15086 0.15293 0.15637 0.16189 0.16373 0.16542 0.16718 0.16901 0.17089 0.17609 0.17901 0.18054 0.18294 0.18368 0.18858 0.19160 0.19431 0.19583 0.20028 0.20105 0.20206 0.20672 0.20862 0.21139 0.21250 0.21429 0.21710 0.21812 0.22035 0.22456 0.22497 0.22807 0.23093 0.23289 0.23342 0.23859 0.24081 0.24198 0.24428 0.24647 0.24903 0.25452 0.25593 0.25731 0.25942 0.26369 0.26568 0.26997 0.27038 0.27241 0.27567 0.27627 0.27830 0.28160 0.28656 0.29020 0.29126 0.29349 0.29591 0.30051 0.30252 0.30712 0.30815 0.31003 0.31403 0.31808 0.31971 0.32307 0.32753 0.32873 0.33097 0.33313 0.34093 0.34192 0.34479 0.34990 0.35527 0.35943 0.36164 0.36504 0.36774 0.37425 0.37619 0.38100 0.38902 0.39340 0.39991 0.40056 0.40241 0.40849 0.41563 0.41899 0.42605 0.43488 0.44292 0.44319 0.45075 0.45573 0.46422 0.46955 0.47532 0.48509 0.49098 0.49271 0.50054 0.51566 0.52423 0.52557 0.53652 0.54030 0.54741 0.55058 0.55474 0.55758 0.56439 0.56838 0.56952 0.58020 0.58258 0.59046 0.59305 0.59494 0.60538 0.60783 0.61829 0.62196 0.63282 0.63951 0.64150 0.64592 0.64797 0.65309 0.65746 0.66294 0.66551 0.66649 0.66850 0.67245 0.67615 0.68139 0.68502 0.68825 0.69241 0.69872 0.70225 0.70307 0.70992 0.71324 0.71563 0.71704 0.72367 0.72795 0.73216 0.73557 0.74173 0.74448 0.74534 0.74774 0.75188 0.75538 0.76013 0.76518 0.77293 0.77437 0.77833 0.78102 0.78820 0.79391 0.79563 0.80101 0.80748 0.81292 0.82231 0.83056 0.83779 0.83925 0.84554 0.85609 0.86920 0.87779 0.88174 0.88509 0.89660 0.89941 0.91364 0.92983 0.93184 0.93599 0.94619 0.95092 0.95732 0.96267 0.97351 0.98155 0.98465 0.99865 1.00694 1.01351 1.03036 1.03584 1.04125 1.05374 1.06030 1.06906 1.07583 1.08531 1.08799 1.09616 1.11138 1.11529 1.12462 1.12666 1.13942 1.15354 1.15997 1.16522 1.17371 1.18278 1.19412 1.19908 1.21159 1.22314 1.23150 1.23437 1.24487 1.25369 1.25828 1.26378 1.27368 1.27605 1.28725 1.29490 1.31325 1.31465 1.32877 1.34190 1.34646 1.36505 1.37515 1.40363 1.40849 1.42075 1.42536 1.43207 1.44875 1.46097 1.46572 1.47710 1.48423 1.48904 1.50117 1.51099 1.51268 1.51973 1.53302 1.54249 1.54535 1.55150 1.55261 1.56283 1.56442 1.57405 1.57626 1.58093 1.58663 1.58806 1.60106 1.60683 1.60814 1.61045 1.62229 1.62458 1.63283 1.63817 1.64373 1.64425 1.65489 1.65587 1.66685 1.66889 1.67211 1.67491 1.68013 1.68548 1.68811 1.69481 1.69872 1.70486 1.71086 1.71906 1.72500 1.73168 1.74528 1.75095 1.76766 1.77392 1.77691 1.78375 1.78732 1.79255 1.79448 1.80160 1.80558 1.81256 1.81368 1.82101 1.82966 1.83822 1.84210 1.84950 1.85536 1.85841 1.86381 1.86878 1.87481 1.89284 1.90704 1.91459 1.91555 1.92206 1.93435 1.94851 1.95813 1.96769 1.97681 1.99583 2.00526 2.01141 2.01278 2.02752 2.02970 2.03743 2.04548 2.05298 2.06481 2.06875 2.08154 2.09546 2.10589 2.10698 2.11479 2.12552 2.13370 2.15039 2.15722 2.17558 2.18506 2.19369 2.21253 2.21820 2.24098 2.24879 2.25233 2.26363 2.27136 2.28353 2.31655 2.32638 2.33275 2.34001 2.36135 2.38385 2.38612 2.39624 2.41185 2.42524 2.42756 2.44697 2.44757 2.45393 2.46018 2.48134 2.49626 2.50497 2.50654 2.52024 2.53829 2.54384 2.54621 2.55712 2.56023 2.56325 2.57991 2.58396 2.59386 2.60045 2.60360 2.60917 2.62218 2.63415 2.64496 2.65851 2.66611 2.66786 2.67242 2.68729 2.68933 2.71033 2.71720 2.72272 2.74072 2.74977 2.75258 2.75914 2.76270 2.77045 2.77752 2.78464 2.79779 2.80799 2.80883 2.81053 2.82292 2.82808 2.83188 2.83607 2.84840 2.85422 2.85602 2.86460 2.87650 2.87924 2.88332 2.88839 2.89640 2.91575 2.91988 2.93078 2.93137 2.93952 2.95077 2.95602 2.96752 2.98437 2.98766 2.99385 3.00461 3.02389 3.02486 3.04245 3.06248 3.06437 3.08168 3.09052 3.09398 3.10608 3.11643 3.13610 3.15364 3.15615 3.17009 3.17796 3.19844 3.20128 3.21817 3.22201 3.22633 3.24243 3.27096 3.28175 3.29625 3.30934 3.34338 3.36457 3.39875 3.41952 3.42612 3.44387 3.45751 3.49586 3.52593 3.55061 3.55743 3.59304 3.64803 3.69084 3.78311 3.79661 3.80707 3.81261 3.81587 3.82148 3.82713 3.83534 3.85018 3.85398 3.87424 3.88371 3.95453 3.97484 4.02180 4.04018 4.10547 4.14495 4.15239 4.17695 4.19157 4.19929 4.21609 4.28932 4.29104 4.30782 4.32758 4.39234 4.45240 4.86488 5.03893 5.06143 5.08696 5.11715 5.13757 5.16780 5.20688 5.25320 5.42418 5.45157 5.47056 5.83289 8.06011 17.31060 17.33447 17.39107 23.58441 23.66625 23.80034 23.82898 23.84507 23.86275 23.93968 23.95684 23.96718 23.97688 23.98224 23.98703 23.99225 23.99709 24.00661 24.07846 24.11949 24.19883 25.14316 49.88760 49.89559 49.94650 50.01318 189.20145 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 49 50 S O 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 0.978979 -0.000802 -0.006817 -0.226141 -0.435061 -0.061596 -0.154116 -0.630814 -0.606401 -0.352117 -0.461574 0.494730 -0.228249 1.152915 -0.374029 -0.001080 -0.724165 -0.403070 -0.624779 -0.606359 -0.578128 -0.680283 1.078947 -0.936022 0.215722 0.164795 0.177223 0.178796 0.182036 0.187839 0.159270 0.157593 0.160771 0.162293 0.151942 0.168906 0.152669 0.155380 0.149449 0.147750 0.150641 0.147718 0.150644 0.150159 0.157105 0.154418 0.149037 0.230401 0.242027 0.181446 -0.00000 -1.3748 0.4303 2.0801 2.5303 -145.7705 -151.1840 -154.9138 -6.3107 -4.0581 -5.4387 4.8523 -0.5613 -4.2910 -6.3107 -4.0581 -5.4387 22.1202 55.1806 4.3720 10.9993 -9.3897 -2.3622 9.5368 -14.0081 8.9864 7.9907 -8022.8563 -2849.6366 -1265.4924 -38.9820 -79.0306 22.7502 -41.1366 -16.6173 -25.3311 -1862.7234 -1570.4594 -732.6125 -46.7751 -34.4548 -3.4136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Propargite CONF135 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.0363584 RMSD=4.376e-09 Dipole=-0.516949,0.3103832,0.7920917 Quadrupole=3.4230255,-1.8121977,-1.6108278,-5.2889005,-2.3355561,-4.1139713 PG=C01 [X(C19H26O4S1)] 0 2.5197863797 2.0504341634 -1.1465242456 0 0.7860782751 -2.2176651986 -0.2619990275 0 3.0128935816 0.7261860509 -0.3167302556 0 1.7389858811 2.9083143056 0.0842093026 0 1.4620234656 1.6431891052 -2.0999333884 0 1.8902995956 -1.4008153334 -0.7119592569 0 2.0240410606 -0.2085915991 0.2506812488 0 3.1318020812 -2.2850471951 -0.7151189107 0 2.5051144885 -0.604983154 1.6375327745 0 3.5677734224 -2.6969146416 0.6975110787 0 3.7725690124 -1.4672172258 1.5919366578 0 -4.5306231104 -0.0781877817 0.1144347471 0 -0.4809742813 -1.6710433045 -0.2474787948 0 -3.1148596793 -0.6502530458 -0.0584976557 0 -1.349751388 -2.1379910245 0.7408556151 0 -0.9283389679 -0.7109983878 -1.1518330018 0 -2.6420079072 -1.6343488973 0.8256638996 0 -2.2288894032 -0.2122421361 -1.0465183091 0 -5.5675589595 -1.221867727 0.0697757935 0 -4.6187681857 0.6383225572 1.4811350612 0 -4.8877424309 0.9366116971 -0.984796438 0 0.284999356 3.0309200071 0.1216289528 0 -0.3023593322 2.194128914 1.1571899377 0 -0.8076618955 1.4939695737 1.9935515465 0 1.6953672924 -1.0307628954 -1.7209049467 0 1.0697750002 0.3077461093 0.3228008506 0 2.9337527523 -3.1602196342 -1.3404627485 0 3.9349424083 -1.7176380179 -1.1974130745 0 1.6904189621 -1.1664943931 2.1079502163 0 2.6544344892 0.3032216875 2.2270437785 0 2.8054353416 -3.3475951976 1.1400506763 0 4.4906561437 -3.2818388129 0.638244669 0 4.6060885666 -0.8687543176 1.206317934 0 4.0435846676 -1.7729965566 2.6068655022 0 -0.9952748958 -2.884437036 1.4431704665 0 -0.2723057146 -0.3196838734 -1.9179643625 0 -3.2861359589 -2.0081476183 1.6134794418 0 -2.5306194022 0.5457377412 -1.7576111851 0 -6.5791840776 -0.8206923331 0.1899551083 0 -5.4039627434 -1.9524248835 0.8659929503 0 -5.523261621 -1.7507136687 -0.8873667041 0 -3.8977565953 1.4595870053 1.5364815632 0 -4.4148330164 -0.0462324799 2.3089716606 0 -5.6211671897 1.0536755214 1.6292594544 0 -5.9049412935 1.306176915 -0.8254772452 0 -4.8505548201 0.4854742091 -1.9808777777 0 -4.2178190013 1.8012099871 -0.9745892078 0 0.0944918376 4.0871204345 0.320358146 0 -0.1391215927 2.7805848903 -0.8545798634 0 -1.2518006473 0.859146969 2.725396458 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C19H26O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.26589999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;1;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/rA:50nS0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5198,2.0504,-1.1465;.7861,-2.2177,-.262;3.0129,.7262,-.3167;1.739,2.9083,.0842;1.462,1.6432,-2.0999;1.8903,-1.4008,-.712;2.024,-.2086,.2507;3.1318,-2.285,-.7151;2.5051,-.605,1.6375;3.5678,-2.6969,.6975;3.7726,-1.4672,1.5919;-4.5306,-.0782,.1144;-.481,-1.671,-.2475;-3.1149,-.6503,-.0585;-1.3498,-2.138,.7409;-.9283,-.711,-1.1518;-2.642,-1.6343,.8257;-2.2289,-.2122,-1.0465;-5.5676,-1.2219,.0698;-4.6188,.6383,1.4811;-4.8877,.9366,-.9848;.285,3.0309,.1216;-.3024,2.1941,1.1572;-.8077,1.494,1.9936;1.6954,-1.0308,-1.7209;1.0698,.3077,.3228;2.9338,-3.1602,-1.3405;3.9349,-1.7176,-1.1974;1.6904,-1.1665,2.108;2.6544,.3032,2.227;2.8054,-3.3476,1.1401;4.4907,-3.2818,.6382;4.6061,-.8688,1.2063;4.0436,-1.773,2.6069;-.9953,-2.8844,1.4432;-.2723,-.3197,-1.918;-3.2861,-2.0081,1.6135;-2.5306,.5457,-1.7576;-6.5792,-.8207,.19;-5.404,-1.9524,.866;-5.5233,-1.7507,-.8874;-3.8978,1.4596,1.5365;-4.4148,-.0462,2.309;-5.6212,1.0537,1.6293;-5.9049,1.3062,-.8255;-4.8506,.4855,-1.9809;-4.2178,1.8012,-.9746;.0945,4.0871,.3204;-.1391,2.7806,-.8546;-1.2518,.8591,2.7254; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Propargite CONF135 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 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 31.9720718 15.9949146 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 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 13.6000000 5.6000000 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 716 A 692 A 692 1086 716 94 94 2412.3375717561 50 50 50 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 -0.0668075720 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.690928 0.000000 1.638702 3.691607 0.000000 1.691246 5.225281 2.558374 0.000000 1.481114 4.329099 2.534937 2.539238 0.000000 3.535000 1.445342 2.437326 4.384675 3.372811 0.000000 2.702063 2.414906 1.474311 3.134338 3.044724 1.538168 0.000000 4.399667 2.390037 3.039799 5.435979 4.487417 1.524206 2.543929 0.000000 3.847393 3.027218 2.418470 3.917017 4.484526 2.555672 1.520498 2.958094 0.000000 5.199622 2.981303 3.613059 5.927832 5.576413 2.545663 2.962181 1.534676 2.527659 0.000000 4.630605 3.594353 3.005185 5.055094 5.351930 2.975783 2.537805 2.530204 1.533613 1.534306 0.000000 7.471902 5.743377 7.598524 6.944646 6.616523 6.607611 6.557377 8.016929 7.217960 8.531221 8.547246 0.000000 4.864385 1.380010 4.237761 5.099878 4.265087 2.431400 2.943133 3.694298 3.688696 4.282263 4.638709 4.366672 0.000000 6.342456 4.208980 6.285748 6.020264 5.511370 5.103134 5.167103 6.490338 5.870492 7.029791 7.129379 1.536734 2.831091 0.000000 6.006532 2.360897 5.324910 5.952872 5.502134 3.626573 3.917311 4.714426 4.244306 4.949376 5.235689 3.840981 1.396287 2.442936 0.000000 4.417591 2.449709 4.277407 4.662815 3.486391 2.934972 3.306963 4.376425 4.424975 5.251568 5.495332 3.870444 1.392723 2.445393 2.407523 0.000000 6.641632 3.643493 6.233386 6.354420 6.012025 4.791726 4.912779 6.011181 5.311459 6.301337 6.462345 2.548402 2.413099 1.404911 1.389523 2.774839 0.000000 5.261143 3.705027 5.374898 5.173051 4.263232 4.300274 4.446365 5.757027 5.456113 6.543435 6.674872 2.581426 2.412835 1.397491 2.770577 1.396882 2.387074 0.000000 8.808661 6.439751 8.807296 8.393105 7.895012 7.500852 7.661060 8.799164 8.246603 9.274918 9.466528 1.544420 5.116224 2.521692 4.368012 4.824487 3.049649 3.662263 0.000000 7.736770 6.356693 7.841065 6.893860 7.128102 7.164894 6.808685 8.569770 7.233255 8.874533 8.652174 1.545648 5.044067 2.508513 4.352287 4.729953 3.082573 3.581063 2.520406 0.000000 7.492546 6.531779 7.931623 6.995993 6.485546 7.174947 7.114116 8.646670 7.994214 9.355662 9.349810 1.538071 5.173307 2.553289 4.994841 4.291782 3.864056 2.897098 2.496659 2.498428 0.000000 2.750243 5.286388 3.597967 1.459626 2.871676 4.786662 3.679043 6.088016 4.521799 6.626940 5.878621 5.732087 4.778223 5.014232 5.456509 4.134713 5.552276 4.266416 7.234731 5.623141 5.689250 0.000000 3.645854 4.760538 3.913847 2.414216 3.745055 4.607070 3.465106 5.946598 3.993453 6.253922 5.495407 4.912125 4.116376 4.180737 4.476341 3.763403 4.499012 3.789257 6.369759 4.599659 5.214901 1.455196 0.000000 4.608865 4.626419 4.530291 3.483012 4.682986 4.793596 3.735620 6.094033 3.937872 6.195778 5.468861 4.456815 3.891818 3.759223 3.879980 3.843162 3.809877 3.764714 5.808038 3.939446 5.082151 2.657107 1.202104 0.000000 3.240888 2.089007 2.606617 4.333205 2.710744 1.092204 2.161283 2.155964 3.480816 3.482916 3.934486 6.560398 2.705070 5.103594 4.069271 2.703688 5.065783 4.065042 7.482857 7.273734 6.910120 4.677749 4.761751 5.141655 0.000000 2.701557 2.607715 2.088014 2.695872 2.794084 2.159438 1.087396 3.471572 2.149836 3.925352 3.473657 5.617546 2.577916 4.309793 3.465618 2.684184 4.219234 3.609239 6.816006 5.814683 6.131663 2.841130 2.477377 2.779083 2.521846 0.000000 5.230669 2.581472 4.019756 6.346988 5.080897 2.139933 3.474395 1.093712 3.947331 2.184026 3.488386 8.205642 3.882347 6.673011 4.870857 4.577119 6.173289 5.952298 8.832796 8.912402 8.836646 6.890850 6.736449 6.839248 2.492573 4.274067 0.000000 4.025373 3.322706 2.756456 5.278657 4.269078 2.125231 2.832974 1.095260 3.364421 2.164378 2.805271 8.722072 4.517175 7.220537 5.644605 4.966579 6.881573 6.346795 9.599432 9.267747 9.215748 6.132761 6.229029 6.556598 2.400320 3.823927 1.761785 0.000000 4.650600 2.745806 3.348172 4.549940 5.064856 2.836679 2.116206 3.361319 1.095589 2.802853 2.166115 6.622679 3.243079 5.296292 3.472087 4.206133 4.542364 5.120766 7.538930 6.592124 7.567057 4.851697 4.021057 3.651241 3.831263 2.396944 4.172813 4.033246 0.000000 3.801558 4.005117 2.603493 3.495181 4.684025 3.482152 2.136670 3.947574 1.093003 3.489194 2.188159 7.498909 4.455533 6.278341 4.919530 5.028093 5.811226 5.901590 8.636022 7.319027 8.222015 4.181786 3.669162 3.668584 4.276169 2.477359 4.980015 4.177377 1.761697 0.000000 5.869305 2.705603 4.331390 6.433391 6.100015 2.838550 3.354832 2.162678 2.803498 1.095621 2.162260 8.096831 3.941643 6.615290 4.346041 5.113262 5.719151 6.321072 8.704668 8.433426 9.058388 6.933631 6.353691 6.101122 3.845131 4.128188 2.490888 3.065336 2.633874 3.812193 0.000000 5.958428 3.958131 4.377216 6.796811 6.397354 3.481832 3.959702 2.161405 3.479441 1.094240 2.172102 9.587556 5.300592 8.078030 5.952250 6.259322 7.322858 7.577146 10.282720 9.952876 10.410761 7.602984 7.295788 7.260673 4.294947 4.968607 2.520719 2.474910 3.804740 4.329971 1.759574 0.000000 4.290709 4.309060 2.720621 4.872951 5.208292 3.367252 2.831259 2.805588 2.160929 2.163135 1.096182 9.235622 5.351206 7.826911 6.107344 6.017944 7.298352 7.226562 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4.491593 4.558219 5.112232 5.290765 6.163958 5.819051 6.419744 4.289274 0.000000 7.602529 4.488234 7.133026 7.194589 7.047461 5.707189 5.770061 6.832933 5.958862 6.949063 7.079434 2.742376 3.383155 2.160722 2.127890 3.858595 1.084103 3.379147 2.864637 2.966012 4.241201 6.353804 5.173998 4.307216 6.073613 5.099331 6.981408 7.754320 5.071388 6.403848 6.255038 7.940521 7.984435 7.400467 2.458644 4.940160 0.000000 5.305105 4.568778 5.730553 5.215707 4.154850 4.942366 5.034599 6.415852 6.181406 7.330267 7.416309 2.809600 3.375746 2.158406 3.852166 2.124537 3.382084 1.082233 3.960653 3.854661 2.511186 4.199450 4.022238 4.235440 4.510617 4.165044 6.615701 6.873149 5.974234 6.543781 7.213041 8.347980 7.856097 8.224679 4.936434 2.423767 4.296206 0.000000 9.634356 7.510185 9.729209 9.116393 8.716382 8.537104 8.625186 9.862390 9.201440 10.331436 10.466248 2.180279 6.172731 3.477402 5.420861 5.809000 4.070322 4.563348 1.094884 2.763892 2.707237 7.871252 7.030165 6.474650 8.494923 7.732891 9.915217 10.643127 8.496153 9.522217 9.765193 11.348990 11.231457 10.935792 6.083554 6.668662 3.778973 4.695852 0.000000 9.102687 6.297565 8.911636 8.675234 8.298610 7.483346 7.654724 8.687338 8.060048 9.004149 9.217980 2.200074 5.055177 2.791116 4.060385 5.063988 2.780502 4.094756 1.092904 2.776131 3.469645 7.599480 6.580658 5.854486 7.611964 6.878424 8.708887 9.567022 7.245026 8.478099 8.331616 9.986125 10.074289 9.608277 4.542941 6.062191 2.246560 4.623875 1.766067 0.000000 8.899804 6.357429 8.906548 8.682784 7.860223 7.423886 7.786852 8.673253 8.493682 9.276532 9.624956 2.187757 5.083352 2.774606 4.496585 4.718502 3.354048 3.639383 1.094423 3.483591 2.763168 7.590651 6.855641 6.408162 7.302172 7.012125 8.585633 9.463342 7.832651 8.988488 8.719383 10.244529 10.380997 10.185023 5.217221 5.539180 3.365299 3.871295 1.772155 1.768952 0.000000 6.980865 6.220533 7.192312 5.998397 6.479542 6.836591 6.285204 8.276877 6.728255 8.585716 8.209942 2.188033 4.965658 2.758317 4.479723 4.555866 3.413884 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1.768346 0.000000 8.463630 7.583186 8.951145 7.862824 7.483982 8.252665 8.143795 9.724803 8.969280 10.395988 10.353251 2.165329 6.214285 3.492912 5.921608 5.379784 4.692515 3.983442 2.703020 2.724102 1.093917 6.495161 6.009023 5.827902 8.001735 7.138773 9.916472 10.300733 8.509324 9.142577 10.069337 11.456911 10.924297 10.965193 6.841990 5.963517 4.877643 3.582344 2.451383 3.705474 3.081248 3.103413 3.724809 2.483952 0.000000 7.580711 6.483297 8.041216 7.318250 6.418966 7.113885 7.260968 8.543767 8.269695 9.389868 9.536051 2.193264 5.171893 2.828084 5.152284 4.183616 4.153072 2.869314 2.763022 3.473128 1.094114 6.105223 5.783861 5.758310 6.724259 6.355221 8.619551 9.091341 7.888717 8.606084 9.113002 10.407241 10.070762 10.259327 6.159837 4.648936 4.645962 2.331433 3.067042 3.788705 2.578534 3.772073 4.344580 3.734941 1.766418 0.000000 6.744405 6.457409 7.339732 6.150631 5.792407 6.901525 6.670938 8.413189 7.603340 9.145736 9.006441 2.194529 5.152596 2.839967 5.165837 4.142860 4.186545 2.831078 3.471526 2.746570 1.093815 4.794711 4.475454 4.531383 6.598699 5.645556 8.711752 8.882537 7.294970 7.728020 8.961473 10.211570 9.473458 9.687753 6.179453 4.577687 4.698653 2.244098 3.715721 4.345625 3.785228 2.554334 3.772748 3.050938 1.764560 1.773170 0.000000 3.490256 6.369282 4.496535 2.037084 3.701453 5.865837 4.709688 7.134563 5.437084 7.630797 6.782023 6.227671 5.814641 5.734647 6.404270 5.122058 6.362309 5.074541 7.765756 5.954530 6.037532 1.091488 2.107414 3.215259 5.737795 3.903185 7.958873 7.123757 5.774334 4.950419 7.955885 8.586552 6.760187 7.427275 7.144992 4.956264 7.088942 4.873454 8.285022 8.185770 8.191341 4.931626 6.432200 6.601800 6.711169 6.536133 5.049584 0.000000 2.772750 5.117583 3.800663 2.103551 2.325562 4.650054 3.851759 6.031502 4.966355 6.793604 6.271410 5.328870 4.505822 4.610793 5.310690 3.591988 5.345961 3.655268 6.807495 5.487448 5.095743 1.093403 2.101855 3.195963 4.317666 2.993758 6.706101 6.078613 5.263387 4.841249 7.085447 7.772795 6.331034 7.086024 6.172935 3.280273 6.239149 3.395478 7.452158 7.285623 7.037237 4.646455 6.023343 6.261350 5.951420 5.360381 4.196350 1.772594 0.000000 5.534962 4.748079 5.240213 4.485506 5.591366 5.176450 4.242101 6.398365 4.176306 6.323463 5.651636 4.294927 3.979199 3.674145 3.595947 4.195580 3.429166 4.041029 5.478021 3.596306 5.195345 3.722628 2.267793 1.065765 5.659254 3.386181 7.085575 6.995038 3.625068 3.976944 6.055672 7.381042 6.293497 5.914671 3.965392 4.889770 3.687310 4.672361 6.134439 5.348156 6.173233 2.962285 3.316307 4.508960 5.870286 5.936302 4.834733 4.244588 4.212625 0.000000 C19H26O4S 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 0 0 324.26589999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;1;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/rA:50nS0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6164,2.2541,-.722;.8816,-2.1034,-.6345;3.093,.8071,-.1182;1.7964,2.8872,.6148;1.5883,2.0163,-1.7613;1.9937,-1.2208,-.9054;2.0936,-.2118,.2513;3.2396,-2.0907,-1.0246;2.5373,-.8405,1.5627;3.6375,-2.7391,.3082;3.8102,-1.6814,1.4062;-4.4552,-.0631,-.0497;-.3883,-1.568,-.5629;-3.032,-.5962,-.2774;-1.2822,-2.1984,.305;-.8151,-.467,-1.3013;-2.5791,-1.7175,.4378;-2.1208,.0056,-1.1494;-5.4842,-1.1826,-.3201;-4.586,.4077,1.4167;-4.7865,1.1254,-.968;.3413,3.0008,.6308;-.2707,1.9982,1.4897;-.7957,1.1644,2.1784;1.8254,-.6828,-1.8409;1.1348,.284,.3835;3.0641,-2.8454,-1.7965;4.053,-1.4484,-1.3788;1.7126,-1.4749,1.9059;2.6649,-.0471,2.3036;2.8665,-3.4566,.6102;4.5649,-3.3047,.176;4.651,-1.0251,1.1534;4.054,-2.157,2.3609;-.9437,-3.0543,.8785;-.1397,.0506,-1.9695;-3.2432,-2.2215,1.1307;-2.4064,.8744,-1.7281;-6.501,-.8085,-.1621;-5.3393,-2.0391,.3431;-5.4099,-1.539,-1.3522;-3.8713,1.2076,1.6332;-4.4019,-.4089,2.1201;-5.5944,.7909,1.605;-5.8098,1.4616,-.777;-4.7187,.8523,-2.0253;-4.1219,1.9757,-.79;.1394,4.007,1.0025;-.0536,2.9219,-.3858;-1.2569,.4129,2.7771; 0.3453311 0.1542562 0.1273485 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= 692 RedAO= T EigKep= 1.09D-06 NBF= 692 NBsUse= 690 1.00D-06 EigRej= 7.32D-07 NBFU= 690 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= 713 710 712 713 713 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1439.03635837862 -1439.03635838 1 1.434014071851e+03 -8.196701720129e+03 2.911381556689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548708051 LenY= 7548194679 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6729 265.33 0.0044 0.000 94 95 0.69854 -1438.86463309 2 Singlet-A 4.8927 253.41 0.0244 0.000 93 97 0.11611 93 98 0.21493 94 96 0.63887 94 97 -0.10458 3 Singlet-A 5.1814 239.29 0.0528 0.000 94 96 0.11547 94 97 0.68806 4 Singlet-A 5.4991 225.46 0.0856 0.000 93 95 0.18872 93 96 -0.18709 94 98 0.53097 94 99 -0.33260 94 100 -0.10560 5 Singlet-A 5.5299 224.21 0.0187 0.000 93 95 0.19000 94 98 0.29682 94 99 0.59248 6 Singlet-A 5.5649 222.79 0.0395 0.000 93 95 0.63682 93 96 0.10357 94 98 -0.22217 7 Singlet-A 5.7675 214.97 0.0062 0.000 94 99 -0.12471 94 100 0.60839 94 101 -0.28279 8 Singlet-A 5.8045 213.60 0.0017 0.000 90 95 -0.17252 91 95 0.15505 92 95 0.59787 92 100 0.10238 93 95 -0.11182 9 Singlet-A 5.8784 210.92 0.0074 0.000 94 100 0.30214 94 101 0.61728 10 Singlet-A 5.9414 208.68 0.0151 0.000 94 102 0.67888 PT16475.599S 2024-08-22T08:28:48.000 -89.04357 -19.17811 -19.17541 -19.14988 -19.14233 -10.25878 -10.23673 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1.24487 1.25369 1.25828 1.26378 1.27368 1.27605 1.28725 1.29490 1.31325 1.31465 1.32877 1.34190 1.34646 1.36505 1.37515 1.40363 1.40849 1.42075 1.42536 1.43207 1.44875 1.46097 1.46572 1.47710 1.48423 1.48904 1.50117 1.51099 1.51268 1.51973 1.53302 1.54249 1.54535 1.55150 1.55261 1.56283 1.56442 1.57405 1.57626 1.58093 1.58663 1.58806 1.60106 1.60683 1.60814 1.61045 1.62229 1.62458 1.63283 1.63817 1.64373 1.64425 1.65489 1.65587 1.66685 1.66889 1.67211 1.67491 1.68013 1.68548 1.68811 1.69481 1.69872 1.70486 1.71086 1.71906 1.72500 1.73168 1.74528 1.75095 1.76766 1.77392 1.77691 1.78375 1.78732 1.79255 1.79448 1.80160 1.80558 1.81256 1.81368 1.82101 1.82966 1.83822 1.84210 1.84950 1.85536 1.85841 1.86381 1.86878 1.87481 1.89284 1.90704 1.91459 1.91555 1.92206 1.93435 1.94851 1.95813 1.96769 1.97681 1.99583 2.00526 2.01141 2.01278 2.02752 2.02970 2.03743 2.04548 2.05298 2.06481 2.06875 2.08154 2.09546 2.10589 2.10698 2.11479 2.12552 2.13370 2.15039 2.15722 2.17558 2.18506 2.19369 2.21253 2.21820 2.24098 2.24879 2.25233 2.26363 2.27136 2.28353 2.31655 2.32638 2.33275 2.34001 2.36135 2.38385 2.38612 2.39624 2.41185 2.42524 2.42756 2.44697 2.44757 2.45393 2.46018 2.48134 2.49626 2.50497 2.50654 2.52024 2.53829 2.54384 2.54621 2.55712 2.56023 2.56325 2.57991 2.58396 2.59386 2.60045 2.60360 2.60917 2.62218 2.63415 2.64496 2.65851 2.66611 2.66786 2.67242 2.68729 2.68933 2.71033 2.71720 2.72272 2.74072 2.74977 2.75258 2.75914 2.76270 2.77045 2.77752 2.78464 2.79779 2.80799 2.80883 2.81053 2.82292 2.82808 2.83188 2.83607 2.84840 2.85422 2.85602 2.86460 2.87650 2.87924 2.88332 2.88839 2.89640 2.91575 2.91988 2.93078 2.93137 2.93952 2.95077 2.95602 2.96752 2.98437 2.98766 2.99385 3.00461 3.02389 3.02486 3.04245 3.06248 3.06437 3.08168 3.09052 3.09398 3.10608 3.11643 3.13610 3.15364 3.15615 3.17009 3.17796 3.19844 3.20128 3.21817 3.22201 3.22633 3.24243 3.27096 3.28175 3.29625 3.30934 3.34338 3.36457 3.39875 3.41952 3.42612 3.44387 3.45751 3.49586 3.52593 3.55061 3.55743 3.59304 3.64803 3.69084 3.78311 3.79661 3.80707 3.81261 3.81587 3.82148 3.82713 3.83534 3.85018 3.85398 3.87424 3.88371 3.95453 3.97484 4.02180 4.04018 4.10547 4.14495 4.15239 4.17695 4.19157 4.19929 4.21609 4.28932 4.29104 4.30782 4.32758 4.39234 4.45240 4.86488 5.03893 5.06143 5.08696 5.11715 5.13757 5.16780 5.20688 5.25320 5.42418 5.45157 5.47056 5.83289 8.06011 17.31060 17.33447 17.39107 23.58441 23.66625 23.80034 23.82898 23.84507 23.86275 23.93968 23.95684 23.96718 23.97688 23.98224 23.98703 23.99225 23.99709 24.00661 24.07846 24.11949 24.19883 25.14316 49.88760 49.89559 49.94650 50.01318 189.20145 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 49 50 S O 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 0.978979 -0.000802 -0.006817 -0.226141 -0.435061 -0.061596 -0.154116 -0.630814 -0.606401 -0.352117 -0.461574 0.494730 -0.228249 1.152915 -0.374029 -0.001080 -0.724165 -0.403070 -0.624779 -0.606359 -0.578128 -0.680283 1.078947 -0.936022 0.215722 0.164795 0.177223 0.178796 0.182036 0.187839 0.159270 0.157593 0.160771 0.162293 0.151942 0.168906 0.152669 0.155380 0.149449 0.147750 0.150641 0.147718 0.150644 0.150159 0.157105 0.154418 0.149037 0.230401 0.242027 0.181446 -0.00000 -1.3748 0.4303 2.0801 2.5303 -145.7705 -151.1840 -154.9138 -6.3107 -4.0581 -5.4387 4.8523 -0.5613 -4.2910 -6.3107 -4.0581 -5.4387 22.1202 55.1806 4.3720 10.9993 -9.3897 -2.3622 9.5368 -14.0081 8.9864 7.9907 -8022.8563 -2849.6366 -1265.4924 -38.9820 -79.0306 22.7502 -41.1366 -16.6173 -25.3311 -1862.7234 -1570.4594 -732.6125 -46.7751 -34.4548 -3.4136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Propargite CONF135 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.0363584 RMSD=2.893e-09 PG=C01 [X(C19H26O4S1)] 0 2.5197863797 2.0504341634 -1.1465242456 0 0.7860782751 -2.2176651986 -0.2619990275 0 3.0128935816 0.7261860509 -0.3167302556 0 1.7389858811 2.9083143056 0.0842093026 0 1.4620234656 1.6431891052 -2.0999333884 0 1.8902995956 -1.4008153334 -0.7119592569 0 2.0240410606 -0.2085915991 0.2506812488 0 3.1318020812 -2.2850471951 -0.7151189107 0 2.5051144885 -0.604983154 1.6375327745 0 3.5677734224 -2.6969146416 0.6975110787 0 3.7725690124 -1.4672172258 1.5919366578 0 -4.5306231104 -0.0781877817 0.1144347471 0 -0.4809742813 -1.6710433045 -0.2474787948 0 -3.1148596793 -0.6502530458 -0.0584976557 0 -1.349751388 -2.1379910245 0.7408556151 0 -0.9283389679 -0.7109983878 -1.1518330018 0 -2.6420079072 -1.6343488973 0.8256638996 0 -2.2288894032 -0.2122421361 -1.0465183091 0 -5.5675589595 -1.221867727 0.0697757935 0 -4.6187681857 0.6383225572 1.4811350612 0 -4.8877424309 0.9366116971 -0.984796438 0 0.284999356 3.0309200071 0.1216289528 0 -0.3023593322 2.194128914 1.1571899377 0 -0.8076618955 1.4939695737 1.9935515465 0 1.6953672924 -1.0307628954 -1.7209049467 0 1.0697750002 0.3077461093 0.3228008506 0 2.9337527523 -3.1602196342 -1.3404627485 0 3.9349424083 -1.7176380179 -1.1974130745 0 1.6904189621 -1.1664943931 2.1079502163 0 2.6544344892 0.3032216875 2.2270437785 0 2.8054353416 -3.3475951976 1.1400506763 0 4.4906561437 -3.2818388129 0.638244669 0 4.6060885666 -0.8687543176 1.206317934 0 4.0435846676 -1.7729965566 2.6068655022 0 -0.9952748958 -2.884437036 1.4431704665 0 -0.2723057146 -0.3196838734 -1.9179643625 0 -3.2861359589 -2.0081476183 1.6134794418 0 -2.5306194022 0.5457377412 -1.7576111851 0 -6.5791840776 -0.8206923331 0.1899551083 0 -5.4039627434 -1.9524248835 0.8659929503 0 -5.523261621 -1.7507136687 -0.8873667041 0 -3.8977565953 1.4595870053 1.5364815632 0 -4.4148330164 -0.0462324799 2.3089716606 0 -5.6211671897 1.0536755214 1.6292594544 0 -5.9049412935 1.306176915 -0.8254772452 0 -4.8505548201 0.4854742091 -1.9808777777 0 -4.2178190013 1.8012099871 -0.9745892078 0 0.0944918376 4.0871204345 0.320358146 0 -0.1391215927 2.7805848903 -0.8545798634 0 -1.2518006473 0.859146969 2.725396458 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C19H26O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.26589999999976 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;1;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/rA:50nS0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5198,2.0504,-1.1465;.7861,-2.2177,-.262;3.0129,.7262,-.3167;1.739,2.9083,.0842;1.462,1.6432,-2.0999;1.8903,-1.4008,-.712;2.024,-.2086,.2507;3.1318,-2.285,-.7151;2.5051,-.605,1.6375;3.5678,-2.6969,.6975;3.7726,-1.4672,1.5919;-4.5306,-.0782,.1144;-.481,-1.671,-.2475;-3.1149,-.6503,-.0585;-1.3498,-2.138,.7409;-.9283,-.711,-1.1518;-2.642,-1.6343,.8257;-2.2289,-.2122,-1.0465;-5.5676,-1.2219,.0698;-4.6188,.6383,1.4811;-4.8877,.9366,-.9848;.285,3.0309,.1216;-.3024,2.1941,1.1572;-.8077,1.494,1.9936;1.6954,-1.0308,-1.7209;1.0698,.3077,.3228;2.9338,-3.1602,-1.3405;3.9349,-1.7176,-1.1974;1.6904,-1.1665,2.108;2.6544,.3032,2.227;2.8054,-3.3476,1.1401;4.4907,-3.2818,.6382;4.6061,-.8688,1.2063;4.0436,-1.773,2.6069;-.9953,-2.8844,1.4432;-.2723,-.3197,-1.918;-3.2861,-2.0081,1.6135;-2.5306,.5457,-1.7576;-6.5792,-.8207,.19;-5.404,-1.9524,.866;-5.5233,-1.7507,-.8874;-3.8978,1.4596,1.5365;-4.4148,-.0462,2.309;-5.6212,1.0537,1.6293;-5.9049,1.3062,-.8255;-4.8506,.4855,-1.9809;-4.2178,1.8012,-.9746;.0945,4.0871,.3204;-.1391,2.7806,-.8546;-1.2518,.8591,2.7254; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Propargite CONF135 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 32 16 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 31.9720718 15.9949146 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 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 13.6000000 5.6000000 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 1322 A 1178 A 1178 1692 1322 94 94 2412.3375717561 50 50 50 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 -0.0668075720 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.690928 0.000000 1.638702 3.691607 0.000000 1.691246 5.225281 2.558374 0.000000 1.481114 4.329099 2.534937 2.539238 0.000000 3.535000 1.445342 2.437326 4.384675 3.372811 0.000000 2.702063 2.414906 1.474311 3.134338 3.044724 1.538168 0.000000 4.399667 2.390037 3.039799 5.435979 4.487417 1.524206 2.543929 0.000000 3.847393 3.027218 2.418470 3.917017 4.484526 2.555672 1.520498 2.958094 0.000000 5.199622 2.981303 3.613059 5.927832 5.576413 2.545663 2.962181 1.534676 2.527659 0.000000 4.630605 3.594353 3.005185 5.055094 5.351930 2.975783 2.537805 2.530204 1.533613 1.534306 0.000000 7.471902 5.743377 7.598524 6.944646 6.616523 6.607611 6.557377 8.016929 7.217960 8.531221 8.547246 0.000000 4.864385 1.380010 4.237761 5.099878 4.265087 2.431400 2.943133 3.694298 3.688696 4.282263 4.638709 4.366672 0.000000 6.342456 4.208980 6.285748 6.020264 5.511370 5.103134 5.167103 6.490338 5.870492 7.029791 7.129379 1.536734 2.831091 0.000000 6.006532 2.360897 5.324910 5.952872 5.502134 3.626573 3.917311 4.714426 4.244306 4.949376 5.235689 3.840981 1.396287 2.442936 0.000000 4.417591 2.449709 4.277407 4.662815 3.486391 2.934972 3.306963 4.376425 4.424975 5.251568 5.495332 3.870444 1.392723 2.445393 2.407523 0.000000 6.641632 3.643493 6.233386 6.354420 6.012025 4.791726 4.912779 6.011181 5.311459 6.301337 6.462345 2.548402 2.413099 1.404911 1.389523 2.774839 0.000000 5.261143 3.705027 5.374898 5.173051 4.263232 4.300274 4.446365 5.757027 5.456113 6.543435 6.674872 2.581426 2.412835 1.397491 2.770577 1.396882 2.387074 0.000000 8.808661 6.439751 8.807296 8.393105 7.895012 7.500852 7.661060 8.799164 8.246603 9.274918 9.466528 1.544420 5.116224 2.521692 4.368012 4.824487 3.049649 3.662263 0.000000 7.736770 6.356693 7.841065 6.893860 7.128102 7.164894 6.808685 8.569770 7.233255 8.874533 8.652174 1.545648 5.044067 2.508513 4.352287 4.729953 3.082573 3.581063 2.520406 0.000000 7.492546 6.531779 7.931623 6.995993 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4.005117 2.603493 3.495181 4.684025 3.482152 2.136670 3.947574 1.093003 3.489194 2.188159 7.498909 4.455533 6.278341 4.919530 5.028093 5.811226 5.901590 8.636022 7.319027 8.222015 4.181786 3.669162 3.668584 4.276169 2.477359 4.980015 4.177377 1.761697 0.000000 5.869305 2.705603 4.331390 6.433391 6.100015 2.838550 3.354832 2.162678 2.803498 1.095621 2.162260 8.096831 3.941643 6.615290 4.346041 5.113262 5.719151 6.321072 8.704668 8.433426 9.058388 6.933631 6.353691 6.101122 3.845131 4.128188 2.490888 3.065336 2.633874 3.812193 0.000000 5.958428 3.958131 4.377216 6.796811 6.397354 3.481832 3.959702 2.161405 3.479441 1.094240 2.172102 9.587556 5.300592 8.078030 5.952250 6.259322 7.322858 7.577146 10.282720 9.952876 10.410761 7.602984 7.295788 7.260673 4.294947 4.968607 2.520719 2.474910 3.804740 4.329971 1.759574 0.000000 4.290709 4.309060 2.720621 4.872951 5.208292 3.367252 2.831259 2.805588 2.160929 2.163135 1.096182 9.235622 5.351206 7.826911 6.107344 6.017944 7.298352 7.226562 10.243023 9.351192 9.909246 5.920796 5.785890 5.959102 4.131244 3.830179 3.812297 2.636089 3.066385 2.494867 3.064538 2.481735 0.000000 5.570325 4.363423 3.981915 5.795657 6.363076 3.973632 3.475273 3.482689 2.161192 2.173857 1.094089 9.088544 5.350636 7.720624 5.718679 6.322632 6.920192 7.424763 9.955634 9.061903 10.000531 6.586424 6.060270 5.880801 4.979421 4.288355 4.328685 3.806232 2.480756 2.526793 2.482724 2.520307 1.759431 0.000000 6.589016 2.554488 5.674440 6.548200 6.252303 3.895158 4.206952 4.695769 4.181676 4.627373 4.976241 4.705238 2.143624 3.426255 1.084473 3.385611 2.157722 3.854994 5.055307 5.053808 5.970489 6.194919 5.133590 4.416850 4.548300 3.963545 4.823062 5.713243 3.256718 4.908768 3.840807 5.558891 5.957713 5.289574 0.000000 3.742774 2.732166 3.801359 4.298135 2.625620 2.701880 3.160471 4.110650 4.520732 5.219018 5.476974 4.724641 2.158758 3.412771 3.396536 1.081880 3.856336 2.144570 5.727543 5.600303 4.873534 3.961954 3.971993 4.344641 2.101476 2.686239 4.322148 4.491593 4.558219 5.112232 5.290765 6.163958 5.819051 6.419744 4.289274 0.000000 7.602529 4.488234 7.133026 7.194589 7.047461 5.707189 5.770061 6.832933 5.958862 6.949063 7.079434 2.742376 3.383155 2.160722 2.127890 3.858595 1.084103 3.379147 2.864637 2.966012 4.241201 6.353804 5.173998 4.307216 6.073613 5.099331 6.981408 7.754320 5.071388 6.403848 6.255038 7.940521 7.984435 7.400467 2.458644 4.940160 0.000000 5.305105 4.568778 5.730553 5.215707 4.154850 4.942366 5.034599 6.415852 6.181406 7.330267 7.416309 2.809600 3.375746 2.158406 3.852166 2.124537 3.382084 1.082233 3.960653 3.854661 2.511186 4.199450 4.022238 4.235440 4.510617 4.165044 6.615701 6.873149 5.974234 6.543781 7.213041 8.347980 7.856097 8.224679 4.936434 2.423767 4.296206 0.000000 9.634356 7.510185 9.729209 9.116393 8.716382 8.537104 8.625186 9.862390 9.201440 10.331436 10.466248 2.180279 6.172731 3.477402 5.420861 5.809000 4.070322 4.563348 1.094884 2.763892 2.707237 7.871252 7.030165 6.474650 8.494923 7.732891 9.915217 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;2;3;4;5;1;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/rA:50nS0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6164,2.2541,-.722;.8816,-2.1034,-.6345;3.093,.8071,-.1182;1.7964,2.8872,.6148;1.5883,2.0163,-1.7613;1.9937,-1.2208,-.9054;2.0936,-.2118,.2513;3.2396,-2.0907,-1.0246;2.5373,-.8405,1.5627;3.6375,-2.7391,.3082;3.8102,-1.6814,1.4062;-4.4552,-.0631,-.0497;-.3883,-1.568,-.5629;-3.032,-.5962,-.2774;-1.2822,-2.1984,.305;-.8151,-.467,-1.3013;-2.5791,-1.7175,.4378;-2.1208,.0056,-1.1494;-5.4842,-1.1826,-.3201;-4.586,.4077,1.4167;-4.7865,1.1254,-.968;.3413,3.0008,.6308;-.2707,1.9982,1.4897;-.7957,1.1644,2.1784;1.8254,-.6828,-1.8409;1.1348,.284,.3835;3.0641,-2.8454,-1.7965;4.053,-1.4484,-1.3788;1.7126,-1.4749,1.9059;2.6649,-.0471,2.3036;2.8665,-3.4566,.6102;4.5649,-3.3047,.176;4.651,-1.0251,1.1534;4.054,-2.157,2.3609;-.9437,-3.0543,.8785;-.1397,.0506,-1.9695;-3.2432,-2.2215,1.1307;-2.4064,.8744,-1.7281;-6.501,-.8085,-.1621;-5.3393,-2.0391,.3431;-5.4099,-1.539,-1.3522;-3.8713,1.2076,1.6332;-4.4019,-.4089,2.1201;-5.5944,.7909,1.605;-5.8098,1.4616,-.777;-4.7187,.8523,-2.0253;-4.1219,1.9757,-.79;.1394,4.007,1.0025;-.0536,2.9219,-.3858;-1.2569,.4129,2.7771; 0.3453311 0.1542562 0.1273485 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= 1178 RedAO= T EigKep= 1.32D-06 NBF= 1178 NBsUse= 1173 1.00D-06 EigRej= 9.86D-07 NBFU= 1173 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= 1301 1283 1295 1295 1301 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1439.04297738192 -1439.13908365199 -0.096106270065 -1439.13802818108 0.001055470911 -1439.14096629358 -0.002938112498 -1439.14106824214 -0.000101948562 -1439.14108017430 -0.000011932164 -1439.14108364193 -0.000003467629 -1439.14108373851 -0.000000096578 -1439.14108374733 -0.000000008816 -1439.14108374762 -0.000000000291 -1439.14108374800 -0.000000000383 -1439.14108374809 -0.000000000092 -1439.14108375 12 1.433581774924e+03 -8.196925559763e+03 2.911932967880e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546228927 LenY= 7544479921 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. PT15050S 2024-08-22T09:00:15.000 -89.03085 -19.17616 -19.17361 -19.14909 -19.13853 -10.25612 -10.23374 -10.22782 -10.22772 -10.18456 -10.18301 -10.17690 -10.17216 -10.16912 -10.16814 -10.16756 -10.16639 -10.16464 -10.16227 -10.15842 -10.15741 -10.14915 -10.14876 -10.14787 -8.09382 -6.05776 -6.05677 -6.04988 -1.12092 -1.05985 -1.04199 -1.02258 -0.85969 -0.83352 -0.80819 -0.79508 -0.75762 -0.75497 -0.74521 -0.72710 -0.71629 -0.67976 -0.67871 -0.66395 -0.62881 -0.61719 -0.60507 -0.59760 -0.56732 -0.54695 -0.54410 -0.54176 -0.52299 -0.51110 -0.50083 -0.49239 -0.48879 -0.47476 -0.47196 -0.45594 -0.44690 -0.44242 -0.43495 -0.43297 -0.42634 -0.41844 -0.41344 -0.41239 -0.39763 -0.39534 -0.39297 -0.39012 -0.38381 -0.37372 -0.37241 -0.36736 -0.35974 -0.35690 -0.35581 -0.34374 -0.33950 -0.33414 -0.32634 -0.32217 -0.32172 -0.31699 -0.31145 -0.30928 -0.30564 -0.29246 -0.28722 -0.28415 -0.25565 -0.22301 -0.02727 -0.01524 -0.01073 -0.00148 0.00179 0.00971 0.01189 0.01572 0.02383 0.02461 0.02738 0.03045 0.03361 0.03562 0.03889 0.04247 0.04490 0.05169 0.05253 0.05786 0.06068 0.06237 0.06824 0.06950 0.07138 0.07442 0.07655 0.07838 0.08609 0.08882 0.09101 0.09653 0.10050 0.10243 0.10429 0.10631 0.10939 0.11204 0.11546 0.11949 0.12351 0.12506 0.12891 0.13146 0.13213 0.13648 0.13841 0.14076 0.14204 0.14619 0.14859 0.15100 0.15220 0.15894 0.15962 0.16290 0.16520 0.16675 0.16872 0.17264 0.17591 0.17824 0.18006 0.18134 0.18502 0.18851 0.19036 0.19113 0.19674 0.19776 0.19938 0.20246 0.20296 0.20603 0.20733 0.21024 0.21097 0.21371 0.21651 0.21784 0.22010 0.22389 0.22432 0.22706 0.23002 0.23301 0.23352 0.23580 0.23950 0.24062 0.24311 0.24511 0.24790 0.24884 0.25533 0.25829 0.25896 0.25933 0.26208 0.26533 0.26690 0.26928 0.26949 0.27218 0.27473 0.27964 0.28211 0.28312 0.28444 0.28631 0.29093 0.29411 0.29552 0.29877 0.30111 0.30535 0.30802 0.31044 0.31194 0.31755 0.32053 0.32178 0.32734 0.32831 0.33498 0.33555 0.33811 0.34104 0.34652 0.34922 0.35204 0.35407 0.35627 0.35949 0.36461 0.36636 0.36712 0.37080 0.37550 0.37771 0.38074 0.38791 0.38908 0.39214 0.39596 0.40181 0.40319 0.40733 0.41176 0.41750 0.41878 0.42400 0.42638 0.42818 0.43398 0.43918 0.44121 0.44617 0.44697 0.45404 0.45827 0.46148 0.46302 0.47008 0.47446 0.47976 0.48211 0.48491 0.48994 0.49253 0.49473 0.49669 0.50365 0.50590 0.50831 0.51028 0.51202 0.51600 0.51770 0.52191 0.53181 0.53492 0.53654 0.54023 0.54214 0.54424 0.54610 0.54904 0.55251 0.55464 0.56015 0.56804 0.57002 0.57308 0.57479 0.57638 0.58261 0.58349 0.58609 0.59021 0.59056 0.59535 0.59993 0.60215 0.60388 0.60742 0.60956 0.61468 0.61783 0.61927 0.62268 0.62450 0.62557 0.63406 0.63610 0.63942 0.63990 0.64538 0.64988 0.65375 0.65555 0.66048 0.66176 0.66551 0.66979 0.67374 0.67876 0.68112 0.68820 0.68935 0.69183 0.69585 0.70236 0.70462 0.70952 0.71498 0.71859 0.72324 0.72671 0.72969 0.73231 0.73640 0.74314 0.74691 0.75313 0.75442 0.75810 0.76394 0.76778 0.77154 0.77536 0.77944 0.78674 0.78935 0.79368 0.79547 0.79802 0.80160 0.80251 0.81137 0.81405 0.81548 0.81893 0.82919 0.83031 0.83532 0.83782 0.84340 0.84746 0.85421 0.85606 0.86314 0.86455 0.86883 0.87645 0.87832 0.87975 0.88489 0.89335 0.89600 0.90216 0.90740 0.91036 0.91395 0.91944 0.92128 0.92756 0.93280 0.93879 0.94202 0.94829 0.95667 0.95876 0.97040 0.97635 0.97954 0.98456 0.98784 0.98982 0.99289 0.99932 1.01050 1.01342 1.01682 1.02054 1.02471 1.02949 1.03226 1.03863 1.04109 1.04242 1.05173 1.05445 1.06384 1.06885 1.07080 1.07604 1.08417 1.08977 1.09476 1.09640 1.09674 1.10510 1.10772 1.11181 1.11517 1.12171 1.12444 1.13016 1.13430 1.14396 1.14819 1.15019 1.15397 1.15874 1.16127 1.16609 1.17267 1.17414 1.18562 1.18957 1.19247 1.19769 1.20300 1.20632 1.21044 1.21340 1.21506 1.22164 1.22278 1.23064 1.23293 1.23522 1.23764 1.24388 1.24589 1.25126 1.25606 1.25913 1.26345 1.27022 1.27650 1.27800 1.28058 1.28669 1.29097 1.29600 1.29654 1.29899 1.30927 1.31386 1.31597 1.32110 1.32534 1.32765 1.33404 1.33597 1.33753 1.34273 1.34687 1.35168 1.35555 1.36233 1.36527 1.36679 1.36953 1.37996 1.38638 1.38832 1.39300 1.39999 1.40489 1.41099 1.41821 1.41905 1.42179 1.42638 1.42855 1.43463 1.43691 1.44515 1.44680 1.44925 1.45487 1.45949 1.46184 1.46612 1.46870 1.47448 1.47810 1.48180 1.48772 1.49196 1.49476 1.49681 1.50057 1.50935 1.51287 1.51703 1.52500 1.52869 1.52963 1.53467 1.54153 1.54633 1.55025 1.55460 1.55714 1.55934 1.56258 1.56502 1.57072 1.57885 1.58277 1.58489 1.59268 1.60041 1.60151 1.61046 1.61494 1.61834 1.62180 1.62918 1.62983 1.63602 1.63737 1.64889 1.65353 1.65768 1.66356 1.67204 1.67860 1.68471 1.68903 1.69490 1.70275 1.71798 1.71953 1.72807 1.72909 1.73561 1.74049 1.75204 1.75884 1.76948 1.77470 1.77834 1.78460 1.78779 1.80066 1.80686 1.81546 1.81722 1.82382 1.83530 1.83923 1.84679 1.85101 1.85752 1.86217 1.87393 1.87842 1.88042 1.89029 1.89346 1.90814 1.91992 1.92639 1.93166 1.93891 1.94353 1.95834 1.96698 1.96904 1.97534 1.98045 1.99335 1.99812 2.00286 2.01884 2.01930 2.03148 2.03514 2.03686 2.04511 2.05480 2.05925 2.06238 2.07509 2.07812 2.08099 2.09341 2.09740 2.10259 2.10591 2.11744 2.12313 2.13461 2.13656 2.13943 2.15152 2.16774 2.16893 2.17621 2.17898 2.18465 2.19256 2.19979 2.20385 2.20932 2.22067 2.23267 2.23862 2.24026 2.24408 2.25519 2.26773 2.27928 2.28283 2.29590 2.30044 2.31575 2.33338 2.34542 2.35485 2.36283 2.37555 2.37960 2.38841 2.39291 2.41206 2.41744 2.42456 2.43539 2.44474 2.45925 2.46185 2.47159 2.48771 2.49723 2.50145 2.50869 2.51394 2.51850 2.53606 2.54666 2.55290 2.57123 2.59443 2.60795 2.62387 2.66775 2.67450 2.67748 2.70178 2.70756 2.72088 2.74307 2.75402 2.76015 2.76675 2.77362 2.77906 2.78664 2.79939 2.81535 2.82455 2.83503 2.84488 2.85070 2.85214 2.86539 2.87039 2.88424 2.89760 2.89977 2.90172 2.90496 2.91830 2.92713 2.92902 2.93508 2.94707 2.95018 2.95190 2.95842 2.96215 2.97039 2.97514 2.98447 2.99325 2.99433 3.00258 3.00812 3.01293 3.02216 3.02498 3.03494 3.03914 3.05240 3.05580 3.05805 3.05998 3.06859 3.07475 3.08610 3.09349 3.09622 3.10956 3.11083 3.11607 3.11889 3.12853 3.12901 3.13466 3.14419 3.14680 3.15232 3.16185 3.16596 3.16938 3.18046 3.18760 3.19254 3.20435 3.20874 3.21447 3.22071 3.22786 3.23087 3.24378 3.24888 3.25313 3.25980 3.26056 3.27071 3.28077 3.28257 3.28307 3.29413 3.29626 3.30414 3.30841 3.31192 3.32085 3.32489 3.33079 3.33887 3.34545 3.35428 3.35743 3.36614 3.37357 3.37826 3.38811 3.38963 3.39472 3.40185 3.41377 3.42110 3.42204 3.43418 3.44278 3.45344 3.46079 3.46347 3.47405 3.48325 3.49134 3.49985 3.50266 3.51147 3.52123 3.52296 3.52895 3.54953 3.55312 3.55797 3.56557 3.57449 3.58685 3.59767 3.60220 3.60517 3.62256 3.62763 3.63638 3.63915 3.64637 3.65311 3.66883 3.67061 3.67945 3.68446 3.69359 3.70299 3.70581 3.72073 3.72558 3.73987 3.75313 3.75617 3.77822 3.79045 3.79293 3.79946 3.80367 3.81125 3.82490 3.84539 3.85194 3.85830 3.86850 3.87254 3.87945 3.88644 3.90458 3.91681 3.92187 3.93108 3.94164 3.94591 3.95646 3.96088 3.96810 3.97854 3.98378 3.99130 4.00460 4.01568 4.02808 4.03665 4.03751 4.04812 4.05654 4.06150 4.06872 4.07495 4.08499 4.08664 4.10493 4.10709 4.12379 4.13717 4.14700 4.16115 4.17284 4.18635 4.19647 4.22238 4.22864 4.24580 4.26064 4.27656 4.28141 4.31272 4.32113 4.33899 4.34099 4.35997 4.36502 4.36848 4.37206 4.37545 4.38070 4.38594 4.38901 4.40006 4.40342 4.40608 4.41170 4.41643 4.42554 4.43179 4.43452 4.44140 4.45346 4.45578 4.46279 4.46624 4.48147 4.48342 4.49703 4.49919 4.50981 4.52079 4.52188 4.53146 4.53577 4.55299 4.56041 4.57613 4.57802 4.58493 4.58659 4.58899 4.59319 4.60072 4.61867 4.62231 4.62942 4.63798 4.65092 4.65612 4.65863 4.66720 4.67085 4.67676 4.67837 4.68961 4.69327 4.69975 4.70955 4.71271 4.74007 4.74657 4.75000 4.76719 4.77007 4.77804 4.78519 4.79730 4.81605 4.82337 4.83640 4.83947 4.85474 4.86355 4.89171 4.90150 4.90688 4.90894 4.94475 4.95640 4.97632 5.00686 5.01702 5.04122 5.05326 5.05891 5.07900 5.08959 5.09738 5.11858 5.13327 5.16549 5.18407 5.21538 5.22107 5.23685 5.25180 5.26498 5.29646 5.32686 5.32878 5.33449 5.36146 5.38130 5.38947 5.42296 5.43717 5.44339 5.47208 5.47293 5.49947 5.51625 5.54494 5.55271 5.56951 5.57930 5.59395 5.60187 5.62344 5.64772 5.66100 5.66650 5.68922 5.70362 5.71906 5.72687 5.75870 5.76407 5.77431 5.78145 5.80536 5.82631 5.83152 5.83381 5.84388 5.86266 5.86823 5.87882 5.88352 5.90399 5.90883 5.91040 5.91677 5.94963 5.95252 5.97304 5.98739 6.01079 6.01606 6.04087 6.07555 6.11400 6.18964 6.28045 6.33270 6.40722 6.43027 6.52537 6.54355 6.58606 6.68299 6.85364 7.06135 7.08142 7.14193 7.16783 7.17256 7.19328 7.20387 7.20937 7.22114 7.22769 7.25603 7.26982 7.28025 7.30251 7.31249 7.32269 7.32799 7.33603 7.34520 7.35926 7.36530 7.37116 7.38508 7.39283 7.39799 7.40688 7.43274 7.45093 7.47568 7.48281 7.49369 7.50466 7.51537 7.52158 7.54599 7.55398 7.56718 7.60513 7.61034 7.62100 7.62326 7.63576 7.64135 7.66621 7.67196 7.68598 7.69596 7.70665 7.73374 7.78888 7.79082 7.80731 7.81891 7.84483 7.86385 7.87854 7.89421 7.90856 7.92914 7.97969 7.98413 8.00477 8.01946 8.02683 8.05967 8.09666 8.12860 8.13458 8.15648 8.18242 8.21281 8.22954 8.27828 8.28808 8.30727 8.33115 8.34060 8.38134 8.40096 8.43078 8.44481 8.46029 8.49089 8.50090 8.51187 8.54204 8.61141 8.62821 8.66198 8.70470 8.74556 8.75939 8.87500 8.91897 8.94565 9.39476 14.36231 14.37545 14.38404 14.38831 14.40283 14.42664 14.45129 14.46438 14.49345 14.51589 14.53637 14.53911 14.58514 14.64753 14.65131 14.69760 14.87800 14.89366 15.06084 15.15029 17.71092 17.74158 17.87479 24.02884 24.14123 24.24437 24.29948 24.40021 24.44684 24.46695 24.48141 24.52816 24.53363 24.55591 24.56916 24.66363 24.97173 24.99752 25.36548 25.43748 25.79826 27.07661 50.06441 50.16575 50.26609 50.35094 189.91643 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 49 50 S O 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 0.579338 -0.762376 -0.502447 -0.548575 -0.355873 0.287629 0.171979 -0.300326 -0.455684 -0.490546 -0.272603 -0.331526 0.531001 1.300119 -0.702141 -0.230721 -0.626557 -0.243547 -0.465594 -0.442425 -0.429888 -0.053996 0.041429 -0.272295 0.182747 0.475406 0.136779 0.158370 0.171296 0.141289 0.175942 0.132903 0.161056 0.132470 0.155385 0.157823 0.147807 0.157633 0.156362 0.161993 0.152457 0.170652 0.157554 0.154546 0.148668 0.164016 0.171912 0.177381 0.187706 0.285475 -0.00000 -1.2842 0.2822 2.1397 2.5114 -145.5066 -150.8145 -154.2860 -6.5124 -3.3792 -4.7155 4.6958 -0.6121 -4.0836 -6.5124 -3.3792 -4.7155 26.1554 54.7073 3.1571 11.2297 -10.0009 -0.8645 10.1477 -12.9928 10.1225 9.4350 -8013.8745 -2841.9698 -1262.5100 -38.3892 -72.9397 23.2952 -33.1297 -16.5897 -25.6963 -1863.8958 -1570.2246 -729.5679 -40.7884 -28.7453 -1.9531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADARRAMA ALCAMI 2024-08-22T00:00:00.000 0 Single Point Propargite CONF135 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1439.1410837 RMSD=2.756e-09 Dipole=-0.4806882,0.2567935,0.8241739 Quadrupole=3.3358779,-1.6616253,-1.6742526,-5.3331679,-1.8080994,-3.5769251 PG=C01 [X(C19H26O4S1)] 0 2.5197863797 2.0504341634 -1.1465242456 0 0.7860782751 -2.2176651986 -0.2619990275 0 3.0128935816 0.7261860509 -0.3167302556 0 1.7389858811 2.9083143056 0.0842093026 0 1.4620234656 1.6431891052 -2.0999333884 0 1.8902995956 -1.4008153334 -0.7119592569 0 2.0240410606 -0.2085915991 0.2506812488 0 3.1318020812 -2.2850471951 -0.7151189107 0 2.5051144885 -0.604983154 1.6375327745 0 3.5677734224 -2.6969146416 0.6975110787 0 3.7725690124 -1.4672172258 1.5919366578 0 -4.5306231104 -0.0781877817 0.1144347471 0 -0.4809742813 -1.6710433045 -0.2474787948 0 -3.1148596793 -0.6502530458 -0.0584976557 0 -1.349751388 -2.1379910245 0.7408556151 0 -0.9283389679 -0.7109983878 -1.1518330018 0 -2.6420079072 -1.6343488973 0.8256638996 0 -2.2288894032 -0.2122421361 -1.0465183091 0 -5.5675589595 -1.221867727 0.0697757935 0 -4.6187681857 0.6383225572 1.4811350612 0 -4.8877424309 0.9366116971 -0.984796438 0 0.284999356 3.0309200071 0.1216289528 0 -0.3023593322 2.194128914 1.1571899377 0 -0.8076618955 1.4939695737 1.9935515465 0 1.6953672924 -1.0307628954 -1.7209049467 0 1.0697750002 0.3077461093 0.3228008506 0 2.9337527523 -3.1602196342 -1.3404627485 0 3.9349424083 -1.7176380179 -1.1974130745 0 1.6904189621 -1.1664943931 2.1079502163 0 2.6544344892 0.3032216875 2.2270437785 0 2.8054353416 -3.3475951976 1.1400506763 0 4.4906561437 -3.2818388129 0.638244669 0 4.6060885666 -0.8687543176 1.206317934 0 4.0435846676 -1.7729965566 2.6068655022 0 -0.9952748958 -2.884437036 1.4431704665 0 -0.2723057146 -0.3196838734 -1.9179643625 0 -3.2861359589 -2.0081476183 1.6134794418 0 -2.5306194022 0.5457377412 -1.7576111851 0 -6.5791840776 -0.8206923331 0.1899551083 0 -5.4039627434 -1.9524248835 0.8659929503 0 -5.523261621 -1.7507136687 -0.8873667041 0 -3.8977565953 1.4595870053 1.5364815632 0 -4.4148330164 -0.0462324799 2.3089716606 0 -5.6211671897 1.0536755214 1.6292594544 0 -5.9049412935 1.306176915 -0.8254772452 0 -4.8505548201 0.4854742091 -1.9808777777 0 -4.2178190013 1.8012099871 -0.9745892078 0 0.0944918376 4.0871204345 0.320358146 0 -0.1391215927 2.7805848903 -0.8545798634 0 -1.2518006473 0.859146969 2.725396458