Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OH3O CONF220 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7329,-1.6909,3.2495;-1.2636,2.2083,.9735;-3.825,-.4549,-2.9664;-3.8238,-.1083,.4834;-3.7609,-.2463,-.48;3.6315,-.7892,1.2563;4.1147,-1.1635,2.0004;-3.2635,.6729,.6374;2.7042,-.6664,1.5643;-2.1461,2.1862,.5298;-2.5687,3.0248,.7431;-3.1897,-.4584,-2.2436;-2.6904,.3793,-2.3188;.9992,-.357,1.7059;.7803,-.6486,.7925;-2.0811,-1.848,-1.7932;.7921,1.1465,-2.0946;1.3194,1.7975,-1.4394;.759,.2135,-1.6481;3.0588,-2.3338,-.9537;2.9134,-3.2387,-.6638;3.3617,-1.8631,-.1503;-1.4861,-2.494,-1.3677;-1.8227,-2.5477,-.452;-.1654,1.4708,-2.1355;-1.6915,1.8544,-2.0677;-1.8786,2.0548,-1.1126;-1.9183,2.6505,-2.5615;4.3512,1.5982,.0978;4.7309,1.3241,-.7429;4.1403,.7579,.5552;.688,-1.069,-.9149;1.5092,-1.6092,-1.0246;-.1015,-1.64,-1.1273;.321,2.1875,1.5681;.4575,2.6185,2.4185;.5699,1.2326,1.6971;1.9701,2.6681,-.5421;1.4258,2.604,.2747;2.8511,2.2815,-.3048;-2.4747,-2.2805,1.2504;-3.1315,-2.9409,1.4947;-.3208,-2.5243,3.495;-2.9932,-1.464,1.0259;-1.3959,-1.9336,2.5652;.402,-.8707,2.306; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521564/Gau-268857.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521564/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF220/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OH3O CONF220 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 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 (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 R52 R53 1 1 1 2 2 3 4 4 4 5 6 6 6 6 8 9 10 10 12 12 13 14 14 14 15 16 17 17 17 18 19 20 20 20 23 23 24 25 26 26 29 29 29 32 32 35 35 35 38 38 41 41 41 43 45 46 10 35 12 5 8 44 12 7 9 22 31 10 14 11 27 13 16 26 15 37 46 32 23 18 19 25 38 32 21 22 33 24 34 41 26 27 28 30 31 40 33 34 36 37 39 39 40 42 44 45 0.9616 0.9832 1.6884 0.988 1.6926 0.9623 0.9752 0.9736 1.6799 1.8659 0.9629 0.9848 1.7901 1.7732 1.8842 1.7386 0.963 1.6692 0.9781 1.8339 1.7991 0.9835 1.6466 0.9902 1.7608 0.9759 1.0636 1.0349 1.0117 1.4094 1.479 0.9612 0.9792 1.7122 0.977 1.6445 1.8425 1.575 0.9937 0.9638 0.9623 0.9797 1.6969 0.989 0.9972 0.9631 0.9952 1.7513 0.9836 0.9909 0.9629 0.9929 1.7358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 45 5 5 8 7 7 7 9 9 22 2 2 2 8 8 11 3 3 3 5 5 13 9 9 9 15 15 37 18 18 19 21 21 22 16 16 24 13 13 13 25 25 27 30 30 31 15 15 15 19 19 33 2 2 2 36 36 37 18 18 39 24 24 24 42 42 44 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 45 46 46 8 44 44 9 22 31 22 31 31 8 11 27 11 27 27 5 13 16 13 16 16 15 37 46 37 46 46 19 25 25 22 33 33 24 34 34 25 27 28 27 28 28 31 40 40 19 33 34 33 34 34 36 37 39 37 39 39 39 40 40 42 44 45 44 45 45 104.6395 106.0013 100.6174 103.4559 99.955 108.1663 106.2231 116.7172 120.0457 100.2939 106.561 104.8291 121.4681 105.8434 107.4916 115.2467 95.049 110.9009 120.4929 106.0351 125.8963 97.5584 92.2344 111.0556 95.1541 115.2781 123.2616 102.8957 105.9545 110.2917 107.5755 107.3324 106.0352 104.5904 105.9044 96.3407 103.5913 103.4939 100.4646 109.4086 101.2417 118.364 105.841 114.0215 106.3489 104.3914 104.8453 105.4194 105.7326 101.2123 112.6276 112.2531 115.3985 108.7272 115.9358 106.9475 109.1624 106.2304 117.1475 99.5605 103.4747 108.7807 105.5262 112.1003 95.4609 120.5962 105.3725 111.6458 109.3602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 10 4 4 6 12 14 12 17 17 6 23 17 10 6 20 23 14 35 29 4 1 1 10 4 4 6 12 14 12 17 17 6 23 17 10 6 20 23 14 35 29 4 1 1 2 5 8 9 13 15 16 18 19 22 24 25 27 31 33 34 37 39 40 44 45 46 2 5 8 9 13 15 16 18 19 22 24 25 27 31 33 34 37 39 40 44 45 46 35 12 10 14 26 32 23 38 32 20 41 26 26 29 32 32 35 38 38 41 41 14 35 12 10 14 26 32 23 38 32 20 41 26 26 29 32 32 35 38 38 41 41 14 1 6 1 18 1 2 2 1 2 4 2 1 5 2 9 1 3 3 1 14 2 2 1 6 1 18 1 2 2 1 2 4 2 1 5 2 9 1 3 3 1 14 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.8516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.0785 186.8939 167.2755 167.3981 183.1566 168.92 178.6326 175.9695 169.7411 168.9351 173.5388 175.2894 176.5617 168.386 175.8292 175.3059 169.6097 179.4584 179.5937 176.1318 175.4597 173.3004 182.6961 169.6588 174.3998 182.5753 169.7301 174.5577 181.8664 181.4592 174.6635 176.666 181.5229 185.7683 184.7569 176.8378 183.867 185.4025 186.2357 180.5775 186.1374 176.2723 182.5941 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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 43 43 43 45 45 45 43 43 43 46 46 46 5 5 5 44 44 44 8 8 8 44 44 44 5 5 5 8 8 8 7 7 7 22 22 22 31 31 31 7 7 9 9 31 31 7 7 9 9 22 22 2 2 2 8 8 8 11 11 11 8 8 8 11 11 11 27 27 27 3 3 5 5 13 13 3 3 3 5 5 5 16 16 16 9 9 9 37 37 37 46 46 46 9 9 9 15 15 15 46 46 46 18 18 18 19 19 19 18 18 18 25 25 25 19 19 25 25 21 21 21 22 22 22 16 16 16 24 24 24 16 16 16 34 34 34 30 30 31 31 2 2 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 35 35 35 35 35 35 14 14 14 14 14 14 41 41 41 41 41 41 10 10 10 10 10 10 12 12 12 12 12 12 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 29 29 29 29 29 29 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 32 32 32 32 32 32 38 38 38 38 32 32 32 32 32 32 32 32 32 32 32 32 41 41 41 41 41 41 38 38 38 38 38 38 38 38 38 38 9 15 37 9 15 37 24 42 44 24 42 44 2 11 27 2 11 27 3 13 16 3 13 16 24 42 45 24 42 45 15 37 46 15 37 46 15 37 46 21 33 21 33 21 33 30 40 30 40 30 40 13 25 28 13 25 28 13 25 28 36 37 39 36 37 39 36 37 39 24 34 24 34 24 34 25 27 28 25 27 28 25 27 28 19 33 34 19 33 34 19 33 34 2 36 39 2 36 39 2 36 39 13 27 28 13 27 28 15 33 34 15 33 34 39 40 39 40 15 19 34 15 19 34 15 19 33 15 19 33 42 44 45 42 44 45 18 39 18 39 18 40 18 40 18 40 -17.3537 90.1195 -160.8452 -125.9658 -18.4926 90.5427 -78.0251 57.2678 174.282 30.94 166.2329 -76.7529 -114.046 111.6876 -2.2945 -11.2927 -145.5591 100.4588 -121.6186 -8.1624 102.9313 129.2123 -117.3316 -6.2378 14.0994 -99.618 138.1825 -92.9628 153.3198 31.1204 -141.3386 114.1268 -30.4597 -19.0103 -123.5448 91.8687 87.201 -17.3336 -161.92 33.3284 139.8062 -80.2737 26.2041 170.7423 -82.7799 107.4264 -143.8612 -131.3345 -22.6221 -26.4609 82.2515 124.4143 11.9955 -110.8648 0.123 -112.2958 124.8439 -119.2901 128.2911 5.4308 -101.1179 18.0589 123.7999 36.227 155.4038 -98.8552 154.1222 -86.7011 19.0399 -121.4258 136.5084 8.2519 -93.8139 105.7289 3.6631 -123.5745 126.9232 12.3377 112.4254 2.923 -111.6624 19.9035 -89.5989 155.8157 -94.1376 21.613 137.6975 21.6217 137.3723 -106.5432 139.9141 -104.3353 11.7492 152.9199 -80.9357 41.0253 52.2376 178.382 -59.6569 -59.8706 66.2739 -171.7651 -148.1154 -41.039 75.827 -34.9719 72.1044 -171.0295 26.5644 -82.4465 150.8164 -86.8497 164.1395 37.4023 -57.5428 54.1704 55.5698 167.2831 84.9118 -166.2864 -32.7629 -21.1005 87.7012 -138.7752 104.0143 -15.051 -144.5266 -2.1591 -121.2244 109.3 95.6734 -12.3681 -126.228 -159.5621 92.3965 -21.4635 46.6384 156.9051 -63.1084 47.1583 -44.4396 -156.089 179.3578 67.7084 65.6516 -45.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 516 A 788 531 1471.4905184423 46 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=141 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= 516 RedAO= T EigKep= 1.30D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 28 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00160 0.00206 0.00251 0.00290 0.00304 0.00317 0.00342 0.00371 0.00440 0.00452 0.00473 0.00530 0.00567 0.00658 0.00731 0.00824 0.00906 0.01044 0.01143 0.01256 0.01478 0.01517 0.01732 0.02064 0.02213 0.02428 0.02529 0.02633 0.02717 0.02864 0.02880 0.03226 0.03257 0.03282 0.03352 0.03482 0.03581 0.03651 0.03664 0.03762 0.03836 0.03921 0.03962 0.04026 0.04126 0.04200 0.04268 0.04396 0.04414 0.04510 0.04580 0.04632 0.04743 0.04851 0.04980 0.05045 0.05078 0.05140 0.05254 0.05412 0.05432 0.05499 0.05617 0.05658 0.05751 0.05843 0.05905 0.05971 0.06074 0.06186 0.06238 0.06441 0.06466 0.06601 0.06736 0.06763 0.06837 0.06952 0.07017 0.07105 0.07175 0.07280 0.07354 0.07520 0.07618 0.07733 0.07876 0.07957 0.08093 0.08194 0.08353 0.08405 0.08566 0.08813 0.09068 0.09749 0.10177 0.10470 0.11199 0.12339 0.32468 0.35153 0.37405 0.39093 0.40590 0.41506 0.44445 0.44753 0.45099 0.45619 0.46327 0.47338 0.47704 0.48348 0.48490 0.49442 0.49560 0.50143 0.50351 0.50704 0.51447 0.52544 0.54677 0.54831 0.54847 0.54849 0.54905 0.54983 0.55081 0.55193 0.63404 -9.79608154e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 1.82378 1.86026 3.31707 1.86518 3.29524 1.82344 1.84804 1.84895 3.26529 3.51726 1.82366 1.86403 3.40780 3.35780 3.48117 3.32873 1.82454 3.26450 1.85416 3.44883 3.40896 1.85976 3.21685 1.86313 3.35857 1.84963 1.97346 1.94536 1.91061 2.79157 2.85794 1.82395 1.85536 3.34624 1.85043 3.23159 3.49477 3.01247 1.87135 1.82546 1.82422 1.85764 3.30719 1.86258 1.87421 1.82432 1.87458 3.37395 1.85818 1.86636 1.82477 1.87252 3.34259 1.83758 1.92970 1.75595 1.81557 1.76652 1.97696 1.86151 2.12076 2.06878 1.79819 1.86859 1.71749 2.10132 1.85102 1.89470 2.01128 1.59469 2.00337 2.11824 1.85873 2.18747 1.67136 1.52375 2.03018 1.66396 2.03897 2.06226 1.83514 1.84730 1.96034 1.87768 1.88168 1.87587 1.83649 1.93925 1.69215 1.81731 1.79126 1.77748 1.83386 1.83003 2.07508 1.86156 1.98441 1.86320 1.83503 1.90527 1.85603 1.79959 1.79705 1.95849 1.99318 2.00278 1.90064 2.02724 1.86594 1.90580 1.85553 2.06052 1.70971 1.80735 1.88729 1.84703 1.98825 1.62189 2.07815 1.84486 1.95533 1.93174 3.12677 2.94736 3.24940 2.89770 2.88177 3.21167 2.99609 3.11320 3.08689 2.95568 2.95768 3.06525 3.03265 3.06193 2.91546 3.06750 3.05176 2.95012 3.13529 3.12087 3.03997 3.07538 3.01685 3.20711 3.02356 3.03320 3.18835 2.99166 3.09638 3.15987 3.18188 3.01347 3.09606 3.15078 3.29193 3.15907 3.04123 3.25077 3.26293 3.22450 3.16027 3.28196 3.08757 3.17288 -0.29234 1.54912 -2.76601 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0.00023 -0.00014 -0.00002 -0.00010 -0.00011 0.00001 -0.00007 0.00012 0.00011 0.00016 0.00001 -0.00000 0.00005 0.00003 0.00013 0.00001 0.00011 0.00014 0.00004 0.00019 0.00009 0.00012 0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00027 0.00001 0.00002 -0.00001 -0.00032 -0.00002 0.00001 -0.00001 -0.00010 -0.00007 0.00035 0.00015 0.00000 0.00006 0.00004 0.00048 -0.00041 -0.00002 -0.00009 0.00001 0.00003 -0.00002 -0.00007 -0.00005 0.00004 0.00031 0.00022 0.00001 0.00002 0.00045 -0.00001 0.00015 0.00025 -0.00009 0.00002 0.00001 0.00000 0.00001 0.00021 -0.00003 -0.00002 0.00001 0.00003 0.00032 -0.00001 -0.00001 0.00001 0.00005 -0.00007 0.00001 0.00015 0.00010 -0.00001 0.00004 -0.00009 0.00003 0.00002 0.00023 0.00002 0.00030 -0.00059 0.00002 0.00001 -0.00005 0.00007 0.00009 -0.00016 -0.00037 -0.00002 0.00044 -0.00017 -0.00009 -0.00002 0.00031 -0.00032 0.00009 0.00020 0.00001 -0.00012 -0.00005 0.00006 -0.00005 0.00003 0.00002 0.00008 0.00001 0.00004 0.00019 0.00010 0.00007 -0.00021 -0.00009 0.00012 0.00001 0.00003 0.00033 -0.00001 0.00029 0.00003 -0.00015 -0.00022 0.00004 0.00002 0.00005 -0.00009 0.00017 -0.00004 -0.00002 -0.00014 -0.00011 -0.00019 -0.00002 0.00002 -0.00019 0.00015 -0.00002 0.00014 -0.00021 0.00008 0.00013 0.00022 -0.00025 0.00034 -0.00013 -0.00022 0.00012 -0.00018 0.00021 -0.00003 0.00002 -0.00021 0.00001 -0.00019 -0.00006 -0.00017 0.00005 -0.00003 -0.00002 -0.00012 0.00002 -0.00010 -0.00002 -0.00006 -0.00011 -0.00015 -0.00029 0.00003 0.00019 0.00024 -0.00026 0.00009 0.00027 -0.00008 -0.00004 0.00001 0.00018 -0.00020 -0.00020 -0.00014 -0.00023 -0.00003 -0.00002 0.00012 0.00056 0.00075 -0.00001 0.00043 0.00063 -0.00075 -0.00034 -0.00043 -0.00054 -0.00013 -0.00022 0.00006 -0.00012 0.00004 0.00005 -0.00013 0.00003 0.00032 0.00002 0.00000 0.00038 0.00008 0.00007 -0.00011 -0.00012 -0.00004 -0.00013 -0.00013 -0.00006 0.00026 -0.00003 0.00048 0.00031 0.00002 0.00053 -0.00030 -0.00059 -0.00008 -0.00009 0.00003 -0.00027 -0.00014 -0.00045 -0.00032 -0.00047 -0.00008 -0.00003 0.00035 -0.00013 0.00026 0.00004 -0.00005 -0.00023 0.00001 -0.00008 -0.00026 -0.00003 -0.00012 -0.00030 -0.00002 -0.00007 -0.00021 0.00018 0.00012 -0.00001 -0.00007 -0.00013 -0.00026 0.00045 0.00028 0.00006 -0.00011 -0.00018 -0.00035 -0.00048 -0.00047 -0.00046 -0.00000 0.00001 0.00002 0.00009 0.00010 0.00011 -0.00011 -0.00027 -0.00027 -0.00036 -0.00052 -0.00052 -0.00036 -0.00053 -0.00052 0.00053 0.00043 0.00040 0.00014 0.00004 0.00001 0.00011 0.00001 -0.00003 0.00015 0.00023 0.00031 0.00013 0.00021 0.00029 0.00033 0.00029 0.00034 0.00038 0.00033 0.00039 0.00002 -0.00009 -0.00003 -0.00013 0.00040 0.00063 0.00062 0.00034 0.00057 0.00056 0.00019 -0.00002 0.00019 0.00014 -0.00007 0.00014 -0.00018 -0.00008 0.00025 -0.00011 -0.00000 0.00033 -0.00012 -0.00033 -0.00033 -0.00053 0.00011 0.00032 -0.00008 0.00013 0.00002 0.00024 1.82379 1.86028 3.31706 1.86516 3.29551 1.82345 1.84806 1.84894 3.26498 3.51723 1.82366 1.86402 3.40770 3.35774 3.48152 3.32889 1.82455 3.26456 1.85421 3.44931 3.40855 1.85974 3.21675 1.86314 3.35860 1.84960 1.97340 1.94532 1.91065 2.79188 2.85815 1.82396 1.85538 3.34669 1.85043 3.23174 3.49502 3.01239 1.87137 1.82547 1.82422 1.85764 3.30739 1.86256 1.87419 1.82433 1.87461 3.37427 1.85817 1.86635 1.82478 1.87257 3.34252 1.83759 1.92985 1.75605 1.81556 1.76656 1.97686 1.86154 2.12078 2.06901 1.79822 1.86890 1.71690 2.10133 1.85104 1.89465 2.01135 1.59478 2.00321 2.11787 1.85870 2.18791 1.67119 1.52366 2.03016 1.66427 2.03864 2.06235 1.83534 1.84731 1.96022 1.87764 1.88173 1.87582 1.83653 1.93927 1.69223 1.81731 1.79130 1.77767 1.83396 1.83010 2.07487 1.86146 1.98453 1.86321 1.83507 1.90559 1.85602 1.79988 1.79708 1.95834 1.99296 2.00282 1.90066 2.02729 1.86585 1.90597 1.85549 2.06049 1.70957 1.80724 1.88710 1.84701 1.98827 1.62171 2.07830 1.84485 1.95547 1.93153 3.12686 2.94750 3.24962 2.89746 2.88211 3.21154 2.99587 3.11332 3.08671 2.95589 2.95765 3.06527 3.03243 3.06194 2.91527 3.06743 3.05159 2.95017 3.13526 3.12085 3.03985 3.07540 3.01676 3.20709 3.02350 3.03309 3.18820 2.99138 3.09640 3.16006 3.18212 3.01321 3.09615 3.15105 3.29184 3.15903 3.04123 3.25096 3.26273 3.22430 3.16013 3.28174 3.08754 3.17286 -0.29222 1.54967 -2.76526 -2.22612 -0.38423 1.58402 -1.39165 1.01100 3.07464 0.60106 3.00371 -1.21584 -1.94010 2.03622 -0.00359 -0.07396 -2.38082 1.86255 -2.12431 -0.15558 1.87204 2.14600 -2.16846 -0.14085 0.25644 -1.74161 2.36695 -1.65264 2.63249 0.45786 -2.56246 1.84981 -0.65536 -0.29393 -2.16485 1.61317 1.44974 -0.42118 -2.92634 0.48993 2.45328 -1.58799 0.37536 2.79955 -1.52028 1.85449 -2.42285 -2.33172 -0.32588 -0.48055 1.52529 2.14800 0.25576 -1.89400 0.02476 -1.86748 2.26595 -2.04334 2.34760 0.19784 -1.85073 0.22732 2.03918 0.52670 2.60475 -1.86658 2.68597 -1.51917 0.29269 -2.03377 2.43356 0.17145 -1.64440 1.81079 -0.00506 -2.20502 2.15422 0.08848 1.91634 -0.00760 -2.07334 0.41171 -1.51223 2.70522 -1.72721 0.32961 2.36991 0.33036 2.38717 -1.85571 2.45714 -1.76923 0.27108 2.70955 -1.35656 0.77123 0.92380 3.14088 -1.01451 -1.06716 1.14991 -3.00548 -2.62864 -0.70532 1.34659 -0.63025 1.29307 -2.93821 0.51195 -1.41218 2.63650 -1.49201 2.86705 0.63254 -1.04533 0.90474 0.96254 2.91261 1.62336 -2.80131 -0.44437 -0.25840 1.60011 -2.32613 1.77901 -0.21044 -2.51450 -0.08342 -2.07287 1.90626 1.64872 -0.22700 -2.20865 -2.81356 1.59391 -0.38774 0.86425 2.78796 -1.10370 0.82001 -0.75778 -2.69767 3.13153 1.19164 1.15416 -0.78574 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001465 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.706557e-08 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 R52 R53 1 1 1 2 2 3 4 4 4 5 6 6 6 6 8 9 10 10 12 12 13 14 14 14 15 16 17 17 17 18 19 20 20 20 23 23 24 25 26 26 29 29 29 32 32 35 35 35 38 38 41 41 41 43 45 46 10 35 12 5 8 44 12 7 9 22 31 10 14 11 27 13 16 26 15 37 46 32 23 18 19 25 38 32 21 22 33 24 34 41 26 27 28 30 31 40 33 34 36 37 39 39 40 42 44 45 0.9651 0.9844 1.7553 0.987 1.7438 0.9649 0.9779 0.9784 1.7279 1.8613 0.965 0.9864 1.8033 1.7769 1.8422 1.7615 0.9655 1.7275 0.9812 1.825 1.8039 0.9841 1.7023 0.9859 1.7773 0.9788 1.0443 1.0294 1.0111 1.4772 1.5124 0.9652 0.9818 1.7708 0.9792 1.7101 1.8494 1.5941 0.9903 0.966 0.9653 0.983 1.7501 0.9856 0.9918 0.9654 0.992 1.7854 0.9833 0.9876 0.9656 0.9909 1.7688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 45 5 5 8 7 7 7 9 9 22 2 2 2 8 8 11 3 3 3 5 5 13 9 9 9 15 15 37 18 18 19 21 21 22 16 16 24 13 13 13 25 25 27 30 30 31 15 15 15 19 19 33 2 2 2 36 36 37 18 18 39 24 24 24 42 42 44 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 45 46 46 8 44 44 9 22 31 22 31 31 8 11 27 11 27 27 5 13 16 13 16 16 15 37 46 37 46 46 19 25 25 22 33 33 24 34 34 25 27 28 27 28 28 31 40 40 19 33 34 33 34 34 36 37 39 37 39 39 39 40 40 42 44 45 44 45 45 105.2855 110.5634 100.6088 104.0243 101.214 113.2712 106.6565 121.5105 118.5322 103.029 107.0625 98.4048 120.3966 106.0558 108.5585 115.238 91.3688 114.7846 121.3662 106.4972 125.3329 95.762 87.3044 116.3208 95.3379 116.8241 118.159 105.1455 105.8424 112.3194 107.5832 107.8121 107.4793 105.2233 111.1109 96.9531 104.1241 102.6316 101.8422 105.0726 104.8528 118.8932 106.6593 113.6984 106.7537 105.1396 109.1639 106.3424 103.109 102.9634 112.2132 114.2008 114.7507 108.8986 116.1522 106.9106 109.1942 106.314 118.059 97.9591 103.5534 108.1339 105.8268 113.9182 92.9276 119.0694 105.7028 112.0321 110.6806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 10 4 4 6 12 14 12 17 17 6 23 17 10 6 20 23 14 35 29 4 1 1 10 4 4 6 12 14 12 17 17 6 23 17 10 6 20 23 14 35 29 4 1 2 5 8 9 13 15 16 18 19 22 24 25 27 31 33 34 37 39 40 44 45 46 2 5 8 9 13 15 16 18 19 22 24 25 27 31 33 34 37 39 40 44 45 35 12 10 14 26 32 23 38 32 20 41 26 26 29 32 32 35 38 38 41 41 14 35 12 10 14 26 32 23 38 32 20 41 26 26 29 32 32 35 38 38 41 41 1 6 1 18 1 2 2 1 2 4 2 1 5 2 9 1 3 3 1 14 2 2 1 6 1 18 1 2 2 1 2 4 2 1 5 2 9 1 3 3 1 14 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.1509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.8716 186.1769 166.0261 165.1134 184.0151 171.6633 178.3732 176.8659 169.3482 169.4626 175.6259 173.7578 175.4359 167.0438 175.7546 174.8531 169.0296 179.6388 178.8125 174.1776 176.2064 172.8529 183.754 173.237 173.7896 182.6789 171.4095 177.4093 181.0473 182.3081 172.6593 177.3913 180.5263 188.6135 181.0014 174.2495 186.2556 186.952 184.7501 181.0703 188.0426 176.9046 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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 43 43 43 45 45 45 43 43 43 46 46 46 5 5 5 44 44 44 8 8 8 44 44 44 5 5 5 8 8 8 7 7 7 22 22 22 31 31 31 7 7 9 9 31 31 7 7 9 9 22 22 2 2 2 8 8 8 11 11 11 8 8 8 11 11 11 27 27 27 3 3 5 5 13 13 3 3 3 5 5 5 16 16 16 9 9 9 37 37 37 46 46 46 9 9 9 15 15 15 46 46 46 18 18 18 19 19 19 18 18 18 25 25 25 19 19 25 25 21 21 21 22 22 22 16 16 16 24 24 24 16 16 16 34 34 34 30 30 31 31 2 2 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 35 35 35 35 35 14 14 14 14 14 14 41 41 41 41 41 41 10 10 10 10 10 10 12 12 12 12 12 12 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 29 29 29 29 29 29 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 32 32 32 32 32 32 38 38 38 38 32 32 32 32 32 32 32 32 32 32 32 32 41 41 41 41 41 41 38 38 38 38 38 38 38 38 38 9 15 37 9 15 37 24 42 44 24 42 44 2 11 27 2 11 27 3 13 16 3 13 16 24 42 45 24 42 45 15 37 46 15 37 46 15 37 46 21 33 21 33 21 33 30 40 30 40 30 40 13 25 28 13 25 28 13 25 28 36 37 39 36 37 39 36 37 39 24 34 24 34 24 34 25 27 28 25 27 28 25 27 28 19 33 34 19 33 34 19 33 34 2 36 39 2 36 39 2 36 39 13 27 28 13 27 28 15 33 34 15 33 34 39 40 39 40 15 19 34 15 19 34 15 19 33 15 19 33 42 44 45 42 44 45 18 39 18 39 18 40 18 40 18 -16.7496 88.7579 -158.4808 -127.5471 -22.0396 90.7217 -79.6924 57.9459 176.1882 34.4691 172.1074 -69.6503 -111.1628 116.6737 -0.2076 -4.2404 -136.4039 106.7148 -121.7319 -8.915 107.2596 122.9345 -124.2486 -8.074 14.6996 -99.7801 135.6186 -94.6819 150.8384 26.2371 -146.8332 105.988 -37.5766 -16.859 -124.0378 92.3976 83.0811 -24.0977 -167.6623 28.0762 140.5605 -90.97 21.5143 160.4283 -87.0874 106.2813 -138.8147 -133.596 -18.692 -27.526 87.378 123.0692 14.6569 -108.5049 1.4181 -106.9942 129.844 -117.0732 134.5145 11.3527 -106.0377 13.0288 116.8483 30.1674 149.234 -106.9466 153.899 -87.0345 16.785 -116.5523 139.4167 9.82 -94.211 103.761 -0.27 -126.311 123.4548 5.0957 109.7981 -0.436 -118.7951 23.5844 -86.6498 154.9911 -98.9553 18.9006 135.8013 18.9486 136.8046 -106.2947 140.8049 -101.3392 15.5615 155.2152 -77.7502 44.1655 52.9222 179.9568 -58.1275 -61.1501 65.8845 -172.1997 -150.6184 -40.4246 77.1361 -36.1181 74.0756 -168.3636 29.3132 -80.9284 151.0407 -85.5075 164.2509 36.2199 -59.894 51.8428 55.1511 166.8878 92.9891 -160.5393 -25.4958 -14.8248 91.6468 -133.3096 101.919 -12.056 -144.0808 -4.7876 -118.7627 109.2125 94.4752 -13.0016 -126.5604 -161.1989 91.3242 -22.2345 49.5251 159.7571 -63.2184 47.0137 -43.4237 -154.5835 179.4282 68.2684 66.1269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0489004245 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5136,3.0888,-2.1631;-.9723,-1.6568,-2.1087;-4.1514,-1.1168,2.3413;-3.6582,.1045,-.8724;-3.7071,-.1923,.0581;3.6451,1.489,-.2608;4.1858,2.1324,-.7351;-3.0342,-.5235,-1.2891;2.7736,1.4574,-.7219;-1.8961,-1.8666,-1.8315;-2.25,-2.4581,-2.5077;-3.4231,-.7957,1.7958;-2.8969,-1.5838,1.5416;1.1148,1.1073,-1.2;.7895,.9402,-.2863;-2.4865,.7437,2.0853;.5955,-1.9593,1.4384;1.2575,-2.2124,.6715;.5384,-.932,1.4736;2.7873,1.7076,2.3629;2.6984,2.631,2.6294;3.1833,1.7354,1.4649;-1.9435,1.558,2.0983;-2.1804,2.0165,1.2662;-.3196,-2.3057,1.1839;-1.7823,-2.7448,.7267;-1.8543,-2.5315,-.2377;-1.9488,-3.6922,.8155;4.4779,-1.1337,-.0787;4.7812,-1.26,.8291;4.2301,-.1842,-.1368;.4769,.5783,1.4255;1.2231,1.028,1.8864;-.3781,.9694,1.7413;.702,-1.2633,-2.396;.9819,-1.2431,-3.3196;.8486,-.349,-2.0402;2.1633,-2.5486,-.446;1.7218,-2.1493,-1.2286;3.0031,-2.0435,-.3236;-2.5986,2.5658,-.4495;-3.3185,3.2081,-.4903;-.1708,3.9673,-1.9579;-3.0044,1.6929,-.6846;-1.2876,2.9666,-1.5672;.5654,1.8474,-1.5501; 0.3265903 0.2223054 0.1963847 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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 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= 516 RedAO= T EigKep= 1.40D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 -9.81585909e-01 -1.72838263e-01 -9.13878627e-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 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 -0.000114559 0.002038473 0.002086435 0.001073585 0.000415181 0.000517510 -0.001860282 -0.000454937 -0.002177904 -0.001840363 -0.000483121 0.001425544 0.000263271 -0.000686237 -0.003132063 0.000827654 0.000468260 -0.001663943 0.001607707 -0.000642685 0.001689075 0.001990802 0.003485696 0.000385894 -0.001811495 0.000176346 0.001049697 -0.001910785 -0.002353503 0.000082029 -0.001459572 0.002051917 0.000777438 -0.000093568 -0.002372891 0.001817756 0.001646308 0.002766050 -0.000265776 0.000779458 -0.000116424 0.000410221 -0.000204668 -0.000312250 -0.001476032 -0.001998888 0.001870674 -0.001342426 -0.000085228 0.000311934 -0.000854740 -0.001353258 -0.001477679 -0.001930557 -0.000074580 0.001239028 -0.000382501 0.000854524 0.001260601 -0.003108201 -0.000330592 -0.004604551 0.000479193 0.001449950 0.001983203 0.002472427 0.000311373 -0.002373994 -0.001414059 -0.001071173 -0.000402793 0.002782895 0.001206857 -0.000486770 -0.000377774 -0.000975326 -0.001076166 -0.000325487 -0.000371731 0.000240145 0.000543078 -0.000473346 0.001498472 -0.001660716 0.000409885 0.002327301 0.001050217 0.002181059 -0.000330224 -0.003072485 -0.000563159 -0.002975238 0.001635809 0.000268651 -0.001370639 0.000611362 -0.000985251 0.000164429 -0.000086893 0.001575966 0.000580114 0.000026984 0.000202374 0.001141232 -0.000636944 0.000166073 0.001410306 0.002063907 0.000302688 -0.000695281 0.000327760 0.001592862 0.002468681 0.000504848 -0.000868863 -0.000000174 0.001160964 -0.000039557 0.000503766 0.000184743 0.001869398 0.000015325 -0.000686450 -0.001647856 -0.002227286 0.000881326 0.001644322 -0.003181663 0.002047891 -0.000460611 0.000084068 0.000000498 -0.002007759 -0.000450459 -0.001872651 0.000377702 0.000573762 -0.000547900 0.004604551 0.001455345 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67353652569 -1147.67353691265 -0.000000386961 -1147.67353690793 0.000000004720 -1147.67353692022 -0.000000012285 -1147.67353692022 -0.000000000008 -1147.67353692 5 1.143724327519e+03 -5.605912493591e+03 1.858306153089e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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) PT30828.700S Tue Nov 5 14:35:54 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.752401 0.435137 0.359705 -0.739418 0.372437 -0.731037 0.342892 0.392258 0.388753 -0.772621 0.337828 -0.751933 0.389549 -0.862985 0.394663 0.380613 -0.689143 0.505231 0.485438 -0.726369 0.312958 0.413225 -0.748147 0.384348 0.476890 -0.749889 0.447085 0.350766 -0.716020 0.305597 0.410839 -0.918336 0.474593 0.478380 -0.765871 0.345813 0.444291 -0.797059 0.391321 0.457533 -0.789491 0.334626 0.314832 0.442716 0.434363 0.506042 1.00000 -19.17007 -19.14321 -19.13465 -19.13366 -19.13307 -19.13305 -19.13062 -19.12876 -19.12714 -19.12609 -19.12604 -19.12522 -19.12208 -19.11765 -19.11742 -1.07546 -1.03613 -1.03285 -1.02822 -1.02587 -1.02221 -1.02003 -1.01778 -1.01421 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1.40446 1.41451 1.42714 1.43383 1.43578 1.44330 1.45948 1.46363 1.47532 1.47898 1.48642 1.50322 1.50863 1.51440 1.53301 1.55381 1.56045 1.57014 1.57778 1.58457 1.59137 1.59395 1.60090 1.60357 1.61319 1.62479 1.62674 1.63899 1.64395 1.65229 1.65742 1.66376 1.66912 1.69107 1.69625 1.70593 1.70923 1.72046 1.73200 1.75091 1.77357 1.77598 1.78329 1.79502 1.80082 1.82465 1.83808 1.85096 1.86309 1.89167 1.95665 2.02157 2.02275 2.03023 2.03099 2.03751 2.03910 2.04544 2.04732 2.05184 2.17651 2.20306 2.23530 2.25793 2.26810 2.28027 2.28947 2.29876 2.30049 2.31331 2.33978 2.34313 2.34611 2.36091 2.37059 2.37939 2.40405 2.42626 2.44633 2.44965 2.45655 2.48150 2.49151 2.55332 2.56441 2.58600 2.59290 2.60426 2.60654 2.61975 2.62234 2.63415 2.68211 2.69040 2.70365 2.71314 2.71848 2.72326 2.73052 2.74372 2.75567 2.76657 2.78018 2.79408 2.80215 2.81152 2.82405 2.83795 2.84629 2.84900 2.87620 2.89010 2.91344 2.92067 3.06583 3.07185 3.08184 3.09011 3.09289 3.09851 3.09988 3.10575 3.10860 3.11042 3.11366 3.12432 3.12866 3.13242 3.13677 3.13804 3.14350 3.14621 3.15513 3.15796 3.16150 3.17102 3.17584 3.18346 3.19132 3.19820 3.20513 3.24141 3.27816 3.28516 3.29398 3.29560 3.30089 3.30616 3.31087 3.31545 3.31979 3.32282 3.33338 3.33427 3.33833 3.35178 3.36908 3.37205 3.53554 3.67741 3.69014 3.69363 3.70731 3.70857 3.71595 3.71755 3.72970 3.73416 3.74325 3.74802 3.75539 3.77091 3.79763 3.88425 3.89811 3.90313 3.90594 3.91193 3.91955 3.92330 3.92921 3.93110 3.93673 3.93796 3.94248 3.94799 3.96109 3.98101 4.00112 4.98038 5.00491 5.00713 5.01097 5.01271 5.02468 5.03356 5.03622 5.04296 5.05280 5.07143 5.08814 5.09165 5.15175 5.17796 5.37297 5.39045 5.40149 5.40618 5.41578 5.43125 5.44639 5.45554 5.46412 5.47228 5.48434 5.49936 5.51987 5.52922 5.64389 5.65270 5.65641 5.65936 5.66277 5.67165 5.67216 5.68028 5.68340 5.71549 5.72586 5.74341 5.75372 5.75561 5.77526 5.80247 49.87096 49.88293 49.88867 49.89996 49.90343 49.91353 49.91380 49.92111 49.92972 49.93113 49.93459 49.95050 49.95852 49.96519 49.98908 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.748733 0.421884 0.362529 -0.765333 0.372574 -0.730343 0.344591 0.408061 0.389476 -0.764293 0.342777 -0.754189 0.390856 -0.863877 0.411750 0.385862 -0.678684 0.499742 0.495255 -0.728698 0.318990 0.405304 -0.758459 0.383864 0.492919 -0.736652 0.428287 0.353943 -0.727973 0.309965 0.412739 -0.883269 0.452568 0.463378 -0.745057 0.345707 0.423610 -0.786752 0.384465 0.442590 -0.772212 0.334395 0.317186 0.433012 0.424500 0.491747 1.00000 -1.00408206e+00 -3.42811978e-01 -7.95511684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5521 -0.8713 -2.0220 3.3706 -71.2558 -53.1933 -91.8235 33.6216 -6.2801 -0.9848 0.8351 18.8975 -19.7326 33.6216 -6.2801 -0.9848 -26.0948 54.6144 -61.8178 -63.7940 41.5323 55.5166 -3.4558 -57.9739 -7.2930 3.5235 -3458.1823 -1450.5177 -1392.1031 311.0547 -138.5650 314.5456 -70.2410 -89.2120 138.8245 -629.7407 -777.5171 -519.9952 -156.0527 69.3390 155.7390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6735369 7.019E-9 1.002E-5 0.9462375,3.3658203,-4.3120578,-19.1383608,17.6872671,-12.6158933 C01 [X(H31O15)] -1.1211646 0.5617649 0.4312189 -0.000007748 -0.000009871 -0.000015864 -0.000012794 0.000002846 -0.000003366 0.000001525 0.000009851 0.000005278 0.000001935 -0.000005408 -0.000007007 -0.000001408 0.000004051 0.000007263 -0.000020566 0.000017853 0.000027084 -0.000002373 -0.000004077 -0.000003153 -0.000002379 -0.000013638 -0.000001111 0.000018136 -0.000001231 0.000002138 0.000000840 0.000000060 0.000002824 0.000004209 0.000000231 -0.000006313 -0.000011429 -0.000018089 -0.000034230 0.000017239 0.000014196 0.000007387 -0.000015443 -0.000003953 0.000005188 -0.000004324 0.000001399 -0.000010368 0.000024364 -0.000009121 0.000012581 -0.000001316 0.000017947 -0.000010076 -0.000006507 -0.000024907 -0.000005615 0.000004344 -0.000001141 0.000012858 0.000008653 -0.000010077 0.000026169 0.000002610 0.000009460 -0.000003827 0.000000549 -0.000003957 -0.000007487 -0.000008964 -0.000001044 0.000005104 0.000004061 0.000000288 -0.000021435 0.000010076 -0.000007176 0.000004324 -0.000007531 -0.000005447 -0.000002555 0.000008361 0.000000212 -0.000021021 -0.000005467 -0.000006628 -0.000001656 0.000006749 -0.000016483 -0.000003807 0.000001816 0.000004114 0.000014145 -0.000000553 0.000012751 -0.000007693 0.000001014 0.000011118 -0.000003503 -0.000008061 -0.000000912 0.000004178 0.000007953 -0.000004003 0.000006709 0.000001771 -0.000009192 0.000018280 -0.000007324 0.000006134 -0.000010781 0.000007719 0.000006920 -0.000005535 0.000006741 -0.000003597 0.000011873 0.000005917 0.000001053 -0.000008477 -0.000013158 0.000007749 0.000003902 -0.000014587 -0.000006520 0.000011997 0.000005801 0.000002124 -0.000005220 -0.000005080 0.000011158 0.000004511 0.000000694 0.000010921 -0.000008778 0.000006123 0.000012278 0.000014041 -0.000002189 0.000001754 0.000001043 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6915,-1.8087,3.2836;-1.3257,2.324,.9916;-3.8054,-.4922,-3.0235;-3.7329,-.069,.423;-3.6589,-.2323,-.5383;3.6313,-.83,1.327;4.123,-1.1303,2.1011;-3.2011,.7394,.5678;2.7019,-.6819,1.6224;-2.2074,2.2904,.5492;-2.6783,3.0845,.8319;-3.1513,-.4556,-2.3151;-2.699,.4111,-2.3979;.9788,-.3239,1.699;.7824,-.6225,.7821;-2.1223,-1.8551,-1.7553;.7243,1.1454,-2.0972;1.2582,1.7841,-1.4667;.7137,.2137,-1.6595;3.1704,-2.2986,-.9747;3.1577,-3.2463,-.7921;3.4335,-1.8765,-.1283;-1.5512,-2.5272,-1.3307;-1.8873,-2.5807,-.4126;-.231,1.4745,-2.1339;-1.7606,1.9218,-2.0952;-1.9625,2.1621,-1.156;-1.9501,2.7039,-2.6296;4.3769,1.4955,.0457;4.8027,1.2273,-.7781;4.1612,.6555,.5086;.7059,-1.1087,-.9257;1.5281,-1.6399,-1.0414;-.0784,-1.685,-1.1167;.304,2.2756,1.6101;.4483,2.7043,2.463;.5366,1.3195,1.7359;1.9792,2.6799,-.5394;1.4456,2.6356,.2854;2.8473,2.2624,-.3213;-2.5266,-2.3331,1.305;-3.2187,-2.9567,1.5589;-.2881,-2.6449,3.5469;-2.9963,-1.4946,1.0638;-1.3756,-2.0488,2.6178;.4145,-.8768,2.2888; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OH3O CONF220 water EM64L-G16RevC.01 132 C1[X(H31O15)] 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6915,-1.8087,3.2836;-1.3257,2.324,.9916;-3.8054,-.4922,-3.0235;-3.7329,-.069,.423;-3.6589,-.2323,-.5383;3.6313,-.83,1.327;4.123,-1.1303,2.1011;-3.2011,.7394,.5678;2.7019,-.6819,1.6224;-2.2074,2.2904,.5492;-2.6783,3.0845,.8319;-3.1513,-.4556,-2.3151;-2.699,.4111,-2.3979;.9788,-.3239,1.699;.7824,-.6225,.7821;-2.1223,-1.8551,-1.7553;.7243,1.1454,-2.0972;1.2582,1.7841,-1.4667;.7137,.2137,-1.6595;3.1704,-2.2986,-.9747;3.1577,-3.2463,-.7921;3.4335,-1.8765,-.1283;-1.5512,-2.5272,-1.3307;-1.8873,-2.5807,-.4126;-.231,1.4745,-2.1339;-1.7606,1.9218,-2.0952;-1.9625,2.1621,-1.156;-1.9501,2.7039,-2.6296;4.3769,1.4955,.0457;4.8027,1.2273,-.7781;4.1612,.6555,.5086;.7059,-1.1087,-.9257;1.5281,-1.6399,-1.0414;-.0784,-1.685,-1.1167;.304,2.2756,1.6101;.4483,2.7043,2.463;.5366,1.3195,1.7359;1.9792,2.6799,-.5394;1.4456,2.6356,.2854;2.8473,2.2624,-.3213;-2.5266,-2.3331,1.305;-3.2187,-2.9567,1.5589;-.2881,-2.6449,3.5469;-2.9963,-1.4946,1.0638;-1.3756,-2.0488,2.6178;.4145,-.8768,2.2888; Optimization 14H2OH3O CONF220 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF220/opt-b3lyp.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 R52 R53 1 1 1 2 2 3 4 4 4 5 6 6 6 6 8 9 10 10 12 12 13 14 14 14 15 16 17 17 17 18 19 20 20 20 23 23 24 25 26 26 29 29 29 32 32 35 35 35 38 38 41 41 41 43 45 46 10 35 12 5 8 44 12 7 9 22 31 10 14 11 27 13 16 26 15 37 46 32 23 18 19 25 38 32 21 22 33 24 34 41 26 27 28 30 31 40 33 34 36 37 39 39 40 42 44 45 0.9651 0.9844 1.7553 0.987 1.7438 0.9649 0.9779 0.9784 1.7279 1.8613 0.965 0.9864 1.8033 1.7769 1.8422 1.7615 0.9655 1.7275 0.9812 1.825 1.8039 0.9841 1.7023 0.9859 1.7773 0.9788 1.0443 1.0294 1.0111 1.4772 1.5124 0.9652 0.9818 1.7708 0.9792 1.7101 1.8494 1.5941 0.9903 0.966 0.9653 0.983 1.7501 0.9856 0.9918 0.9654 0.992 1.7854 0.9833 0.9876 0.9656 0.9909 1.7688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43 43 45 5 5 8 7 7 7 9 9 22 2 2 2 8 8 11 3 3 3 5 5 13 9 9 9 15 15 37 18 18 19 21 21 22 16 16 24 13 13 13 25 25 27 30 30 31 15 15 15 19 19 33 2 2 2 36 36 37 18 18 39 24 24 24 42 42 44 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 45 46 46 8 44 44 9 22 31 22 31 31 8 11 27 11 27 27 5 13 16 13 16 16 15 37 46 37 46 46 19 25 25 22 33 33 24 34 34 25 27 28 27 28 28 31 40 40 19 33 34 33 34 34 36 37 39 37 39 39 39 40 40 42 44 45 44 45 45 105.2855 110.5634 100.6088 104.0243 101.214 113.2712 106.6565 121.5105 118.5322 103.029 107.0625 98.4048 120.3966 106.0558 108.5585 115.238 91.3688 114.7846 121.3662 106.4972 125.3329 95.762 87.3044 116.3208 95.3379 116.8241 118.159 105.1455 105.8424 112.3194 107.5832 107.8121 107.4793 105.2233 111.1109 96.9531 104.1241 102.6316 101.8422 105.0726 104.8528 118.8932 106.6593 113.6984 106.7537 105.1396 109.1639 106.3424 103.109 102.9634 112.2132 114.2008 114.7507 108.8986 116.1522 106.9106 109.1942 106.314 118.059 97.9591 103.5534 108.1339 105.8268 113.9182 92.9276 119.0694 105.7028 112.0321 110.6806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 10 4 4 6 12 14 12 17 17 6 23 17 10 6 20 23 14 35 29 4 1 1 10 4 4 6 12 14 12 17 17 6 23 17 10 6 20 23 14 35 29 4 1 1 2 5 8 9 13 15 16 18 19 22 24 25 27 31 33 34 37 39 40 44 45 46 2 5 8 9 13 15 16 18 19 22 24 25 27 31 33 34 37 39 40 44 45 46 35 12 10 14 26 32 23 38 32 20 41 26 26 29 32 32 35 38 38 41 41 14 35 12 10 14 26 32 23 38 32 20 41 26 26 29 32 32 35 38 38 41 41 14 1 6 1 18 1 2 2 1 2 4 2 1 5 2 9 1 3 3 1 14 2 2 1 6 1 18 1 2 2 1 2 4 2 1 5 2 9 1 3 3 1 14 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.1509 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.8716 186.1769 166.0261 165.1134 184.0151 171.6633 178.3732 176.8659 169.3482 169.4626 175.6259 173.7578 175.4359 167.0438 175.7546 174.8531 169.0296 179.6388 178.8125 174.1776 176.2064 172.8529 183.754 173.237 173.7896 182.6789 171.4095 177.4093 181.0473 182.3081 172.6593 177.3913 180.5263 188.6135 181.0014 174.2495 186.2556 186.952 184.7501 181.0703 188.0426 176.9046 181.7927 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 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 43 43 43 45 45 45 43 43 43 46 46 46 5 5 5 44 44 44 8 8 8 44 44 44 5 5 5 8 8 8 7 7 7 22 22 22 31 31 31 7 7 9 9 31 31 7 7 9 9 22 22 2 2 2 8 8 8 11 11 11 8 8 8 11 11 11 27 27 27 3 3 5 5 13 13 3 3 3 5 5 5 16 16 16 9 9 9 37 37 37 46 46 46 9 9 9 15 15 15 46 46 46 18 18 18 19 19 19 18 18 18 25 25 25 19 19 25 25 21 21 21 22 22 22 16 16 16 24 24 24 16 16 16 34 34 34 30 30 31 31 2 2 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 29 29 29 29 35 35 35 35 35 35 14 14 14 14 14 14 41 41 41 41 41 41 10 10 10 10 10 10 12 12 12 12 12 12 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 29 29 29 29 29 29 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 32 32 32 32 32 32 38 38 38 38 32 32 32 32 32 32 32 32 32 32 32 32 41 41 41 41 41 41 38 38 38 38 38 38 38 38 38 38 9 15 37 9 15 37 24 42 44 24 42 44 2 11 27 2 11 27 3 13 16 3 13 16 24 42 45 24 42 45 15 37 46 15 37 46 15 37 46 21 33 21 33 21 33 30 40 30 40 30 40 13 25 28 13 25 28 13 25 28 36 37 39 36 37 39 36 37 39 24 34 24 34 24 34 25 27 28 25 27 28 25 27 28 19 33 34 19 33 34 19 33 34 2 36 39 2 36 39 2 36 39 13 27 28 13 27 28 15 33 34 15 33 34 39 40 39 40 15 19 34 15 19 34 15 19 33 15 19 33 42 44 45 42 44 45 18 39 18 39 18 40 18 40 18 40 -16.7496 88.7579 -158.4808 -127.5471 -22.0396 90.7217 -79.6924 57.9459 176.1882 34.4691 172.1074 -69.6503 -111.1628 116.6737 -0.2076 -4.2404 -136.4039 106.7148 -121.7319 -8.915 107.2596 122.9345 -124.2486 -8.074 14.6996 -99.7801 135.6186 -94.6819 150.8384 26.2371 -146.8332 105.988 -37.5766 -16.859 -124.0378 92.3976 83.0811 -24.0977 -167.6623 28.0762 140.5605 -90.97 21.5143 160.4283 -87.0874 106.2813 -138.8147 -133.596 -18.692 -27.526 87.378 123.0692 14.6569 -108.5049 1.4181 -106.9942 129.844 -117.0732 134.5145 11.3527 -106.0377 13.0288 116.8483 30.1674 149.234 -106.9466 153.899 -87.0345 16.785 -116.5523 139.4167 9.82 -94.211 103.761 -0.27 -126.311 123.4548 5.0957 109.7981 -0.436 -118.7951 23.5844 -86.6498 154.9911 -98.9553 18.9006 135.8013 18.9486 136.8046 -106.2947 140.8049 -101.3392 15.5615 155.2152 -77.7502 44.1655 52.9222 179.9568 -58.1275 -61.1501 65.8845 -172.1997 -150.6184 -40.4246 77.1361 -36.1181 74.0756 -168.3636 29.3132 -80.9284 151.0407 -85.5075 164.2509 36.2199 -59.894 51.8428 55.1511 166.8878 92.9891 -160.5393 -25.4958 -14.8248 91.6468 -133.3096 101.919 -12.056 -144.0808 -4.7876 -118.7627 109.2125 94.4752 -13.0016 -126.5604 -161.1989 91.3242 -22.2345 49.5251 159.7571 -63.2184 47.0137 -43.4237 -154.5835 179.4282 68.2684 66.1269 -45.033 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00054 0.00070 0.00080 0.00093 0.00107 0.00112 0.00123 0.00151 0.00163 0.00179 0.00202 0.00207 0.00225 0.00234 0.00266 0.00267 0.00303 0.00315 0.00320 0.00372 0.00386 0.00419 0.00443 0.00450 0.00482 0.00492 0.00518 0.00533 0.00570 0.00587 0.00616 0.00633 0.00651 0.00678 0.00691 0.00711 0.00747 0.00780 0.00801 0.00825 0.00846 0.00868 0.00893 0.00937 0.00965 0.01003 0.01023 0.01045 0.01065 0.01093 0.01133 0.01173 0.01184 0.01224 0.01240 0.01268 0.01309 0.01323 0.01353 0.01384 0.01440 0.01447 0.01489 0.01522 0.01539 0.01549 0.01559 0.01593 0.01648 0.01678 0.01779 0.01784 0.01848 0.01896 0.01900 0.01937 0.02058 0.02120 0.02141 0.02220 0.02234 0.02316 0.02810 0.03149 0.03271 0.03590 0.03810 0.03832 0.04012 0.04211 0.04243 0.04378 0.04512 0.04799 0.05120 0.05163 0.05335 0.05392 0.05532 0.06582 0.26145 0.27357 0.30689 0.33310 0.35487 0.35888 0.39054 0.39587 0.39992 0.40767 0.41881 0.42705 0.42915 0.43886 0.44107 0.44691 0.44862 0.45258 0.45458 0.45670 0.46577 0.47097 0.52444 0.52513 0.52603 0.52605 0.52632 0.52632 0.52679 0.52754 0.52771 Angle between quadratic step and forces= 67.88 degrees. 1 2 3 0.00137045 0.00000163 0.00000000 0.00000157 0.00000088 0.00000088 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 R52 R53 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 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 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 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-2.12245 -0.15573 1.87177 2.14783 -2.16863 -0.14113 0.25627 -1.74146 2.36719 -1.65292 2.63253 0.45799 -2.56124 1.85102 -0.65355 -0.29364 -2.16457 1.61404 1.44803 -0.42290 -2.92747 0.48811 2.45235 -1.58956 0.37468 2.79721 -1.52173 1.85350 -2.42346 -2.33064 -0.32441 -0.47979 1.52644 2.14822 0.25639 -1.89449 0.02446 -1.86737 2.26494 -2.04350 2.34785 0.19698 -1.85195 0.22579 2.03788 0.52632 2.60405 -1.86704 2.68517 -1.52028 0.29181 -2.03078 2.43668 0.17182 -1.64390 1.80962 -0.00610 -2.20834 2.15065 0.08493 1.91664 -0.00756 -2.07328 0.41262 -1.51157 2.70590 -1.72723 0.32957 2.36968 0.32892 2.38572 -1.85736 2.45638 -1.77001 0.27010 2.71080 -1.35585 0.77218 0.92507 -3.14159 -1.01355 -1.06621 1.15032 -3.00483 -2.62910 -0.70561 1.34693 -0.63111 1.29238 -2.93827 0.51278 -1.41136 2.63748 -1.49106 2.86798 0.63364 -1.04535 0.90487 0.96230 2.91252 1.62447 -2.79989 -0.44318 -0.25778 1.60105 -2.32543 1.77901 -0.21081 -2.51466 -0.08335 -2.07317 1.90616 1.64862 -0.22704 -2.20766 -2.81391 1.59361 -0.38700 0.86309 2.78705 -1.10489 0.81907 -0.75705 -2.69729 3.13222 1.19198 1.15441 -0.78583 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.005528 0.001371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.246353e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1456.2390447637 46 46 46 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=141 Grimme-D3(BJ) -0.0476242657 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.768058 0.000000 7.156037 5.495504 0.000000 4.523247 3.441585 3.473148 0.000000 5.088954 3.784093 2.502992 0.977941 0.000000 4.844817 5.884828 8.622343 7.458396 7.548711 0.000000 5.003799 6.546095 9.461974 8.102998 8.266284 0.965038 0.000000 4.490677 2.491528 3.844403 0.978421 1.541889 7.051267 7.712943 0.000000 3.942583 5.064998 7.997780 6.574238 6.732750 0.986401 1.565244 6.162543 0.000000 5.155313 0.987011 4.802178 2.812496 3.107102 6.665697 7.360950 1.842156 5.838396 0.000000 5.822493 1.559976 5.378347 3.350192 3.720258 7.441708 8.101455 2.417121 6.614893 0.965507 0.000000 6.263087 4.689653 0.964924 2.825750 1.861253 7.707637 8.536603 3.121135 7.057895 4.078707 4.760160 0.000000 6.421628 4.127194 1.559326 3.042605 2.189446 7.448976 8.316079 3.025824 6.821035 3.529761 4.192719 0.981181 0.000000 2.739594 3.580853 6.724520 4.888133 5.150008 2.725788 3.270771 4.458917 1.761489 4.278855 5.073833 5.760897 5.554406 0.000000 3.136390 3.629019 5.962151 4.563292 4.649826 2.907913 3.627328 4.215328 2.096168 4.180700 5.071587 5.009391 4.827093 0.984142 0.000000 5.238299 5.064082 2.509733 3.244914 2.544709 6.607193 7.375751 3.645844 6.004806 4.743809 5.603781 1.825044 2.425177 4.888140 4.049063 0.000000 6.299489 3.889964 4.904820 5.262379 4.851811 4.906922 5.861425 4.761870 4.591858 4.112071 4.890507 4.198848 3.513954 4.078579 3.379201 4.150030 0.000000 6.266912 3.607035 5.765823 5.649419 5.394931 4.502182 5.424972 5.011540 4.208053 4.041063 4.740278 5.017890 4.290811 3.813569 3.327912 4.975420 1.044312 0.000000 5.522542 3.954806 4.772909 4.918235 4.535993 4.303573 5.250935 4.534605 3.940267 4.209969 5.094509 3.976876 3.497185 3.411582 2.581703 3.511676 1.029441 1.673280 0.000000 5.769527 6.741613 7.491476 7.387881 7.148358 2.768982 3.425425 7.225283 3.094888 7.232017 8.151623 6.719871 6.619479 3.981373 3.405598 5.368291 4.370878 4.535100 3.579942 0.000000 5.787419 7.369523 7.813341 7.684538 7.457462 3.248627 3.712209 7.626853 3.551588 7.825477 8.762122 7.064700 7.089104 4.415140 3.873515 5.544461 5.187620 5.419215 4.323980 0.965191 0.000000 5.353569 6.445736 7.918349 7.411381 7.292003 1.803332 2.449988 7.165542 2.242105 7.045665 7.930145 7.082392 6.927599 3.431433 3.070721 5.789181 4.510913 4.463545 3.756448 0.981817 1.547005 0.000000 4.748396 5.383075 3.476764 3.725322 3.215014 6.066471 6.776882 4.122723 5.496771 5.212854 6.118631 2.796497 3.330135 4.520484 3.679318 0.978780 4.387789 5.147621 3.570712 4.740526 4.793835 5.168825 0.000000 3.960761 5.132552 3.854597 3.226951 2.944338 6.045321 6.674340 3.702731 5.367218 4.975486 5.853949 3.119797 3.681253 4.215061 3.519819 1.544219 4.852005 5.482403 4.016040 5.096669 5.102835 5.374742 0.979206 0.000000 6.351447 3.418878 4.175550 4.602580 4.148435 5.675035 6.608974 4.081807 5.230855 3.430901 4.168612 3.505139 2.700205 4.403356 3.731976 3.847948 1.011052 1.660957 1.645363 5.210545 5.964018 5.355421 4.289673 4.706501 0.000000 6.632599 3.143146 3.296976 3.767612 3.266147 6.953888 7.844884 3.250371 6.365043 2.707154 3.280540 2.763033 1.803945 5.190780 4.606467 3.809413 2.603356 3.086608 3.038046 6.586534 7.252373 6.728663 4.519026 4.808338 1.594133 0.000000 6.090351 2.245840 3.732171 3.256628 2.998787 6.812314 7.647346 2.555354 6.128917 1.727501 2.305400 3.099856 2.269517 4.794009 4.364005 4.064828 3.022914 3.257583 3.348364 6.802720 7.456459 6.817823 4.710493 4.801310 2.104052 0.990277 0.000000 7.544108 3.694227 3.716498 4.492910 3.989380 7.700294 8.600209 3.955759 7.154278 3.215945 3.557687 3.394767 2.423082 6.040133 5.492834 4.645316 3.140778 3.534295 3.773315 7.347313 8.054203 7.497970 5.404652 5.731188 2.170773 0.965992 1.570123 0.000000 6.862195 5.839556 8.962218 8.267983 8.240192 2.757787 3.344197 7.633504 3.167430 6.651179 7.274555 8.127361 7.564090 4.194094 4.236575 7.530624 4.249334 3.478128 4.239142 4.110033 4.967209 3.505779 7.295150 7.487731 5.097516 6.514218 6.486625 6.974859 0.000000 7.476614 6.472330 9.060777 8.716631 8.589894 3.167922 3.782806 8.130795 3.717595 7.213378 7.874418 8.274065 7.717825 4.812883 4.692367 7.642758 4.287255 3.653480 4.304001 3.890374 4.766458 3.454011 7.400906 7.706526 5.218991 6.730118 6.839883 7.156011 0.965335 0.000000 6.109097 5.755209 8.789700 7.927735 7.939623 1.776873 2.393050 7.362971 2.271301 6.575168 7.265187 7.917033 7.454452 3.536047 3.622723 7.135153 4.340790 3.688196 4.096464 3.450901 4.233548 2.710351 6.792921 6.921401 5.190860 6.591739 6.522229 7.168783 0.983018 1.547214 0.000000 4.490080 4.425683 5.013251 4.754300 4.468732 3.702712 4.564973 4.572825 3.264773 4.713466 5.667887 4.151476 4.008805 2.753098 1.777281 3.040417 2.540398 2.994322 1.512356 2.737142 3.255487 2.943659 2.696417 3.025710 3.001774 4.078683 4.227463 4.949104 4.604554 4.718289 4.136237 0.000000 4.864241 5.290465 5.804463 5.682478 5.398053 3.269355 4.107204 5.533137 3.064525 5.650745 6.597153 4.992100 4.890253 3.089243 2.217238 3.725765 3.085164 3.460789 2.116797 1.770754 2.301809 2.126137 3.217637 3.598018 3.739947 4.961003 5.162545 5.786895 4.373572 4.360361 3.821554 0.985637 0.000000 4.444544 4.698145 4.353093 4.282311 3.907041 4.523722 5.321086 4.297298 4.029696 4.807496 5.771020 3.519981 3.592050 3.301292 2.339905 2.148129 3.101037 3.734069 2.127634 3.309234 3.607607 3.653330 1.710085 2.137877 3.322708 4.098355 4.283863 5.005458 5.596090 5.693904 5.108135 0.991789 1.608841 0.000000 4.524688 1.743766 6.783655 4.816956 5.158495 4.560217 5.140640 3.966348 3.807458 2.726283 3.186551 5.899613 5.344011 2.687148 3.051830 5.854559 3.898492 3.258638 3.887128 5.985081 6.663753 5.482288 5.929321 5.698848 3.866004 4.256463 3.577862 4.820750 4.432212 5.200055 4.326186 4.248003 4.884658 4.823703 0.000000 4.726435 2.335945 7.642819 5.416196 5.873729 4.890062 5.323377 4.557465 4.153467 3.299442 3.546949 6.765471 6.228350 3.167806 3.742282 6.722357 4.827177 4.116420 4.823732 6.652565 7.303814 6.050551 6.764480 6.454067 4.806829 5.125335 4.382101 5.629110 4.768454 5.625520 4.669315 5.107687 5.684918 5.688347 0.965388 0.000000 3.699893 2.243003 6.692312 4.677676 5.018236 3.790039 4.358585 3.958713 2.950731 3.143292 3.777321 5.758635 5.327538 1.702282 2.177546 5.416331 3.841628 3.315557 3.575318 5.232127 5.840157 4.699075 5.344166 5.069826 3.948277 4.507509 3.913869 5.211320 4.199449 4.952545 3.883881 3.606808 4.177845 4.188394 0.991983 1.566529 0.000000 6.472611 3.659554 7.049399 6.411753 6.345768 4.304894 5.107440 5.641489 4.061679 4.343239 4.871963 6.269444 5.521444 3.877357 3.752921 6.234340 2.521197 1.477234 2.989723 5.137536 6.047530 4.800495 6.340608 6.529917 2.980031 4.120852 4.023023 4.450677 2.737602 3.184248 3.155560 4.015477 4.372162 4.859936 2.754983 3.370202 3.018007 0.000000 5.771292 2.876735 6.950137 5.843861 5.912632 4.227583 4.964626 5.026617 3.790992 3.678690 4.184092 6.119561 5.415317 3.312834 3.361819 6.087760 2.901351 1.957024 3.191238 5.376747 6.220047 4.947905 6.184391 6.229386 3.164226 4.056678 3.730488 4.475753 3.154365 3.792685 3.368235 4.004216 4.477356 4.791218 1.785419 2.396082 2.159219 0.983309 0.000000 6.487819 4.375011 7.690719 7.020560 6.971424 3.590901 4.359618 6.300203 3.531027 5.129112 5.704166 6.880770 6.204833 3.776480 3.715356 6.611118 2.984736 2.016388 3.246568 4.618916 5.537499 4.184661 6.580686 6.773502 3.658165 4.949272 4.882628 5.342040 1.750087 2.259171 2.235459 4.039197 4.181672 4.977327 3.193555 3.701699 3.234220 0.987637 1.572275 0.000000 2.749046 4.819640 4.874480 2.712835 3.015524 6.338678 6.804252 3.230901 5.492144 4.695765 5.440332 4.125573 4.612227 4.059551 3.761514 3.123705 5.851739 6.241634 5.076784 6.136279 6.127199 6.146969 2.817125 1.849353 5.620850 5.500259 5.155754 6.417591 7.993878 8.410327 7.368310 4.113914 4.735697 3.504105 5.417137 5.963718 4.786488 6.988114 6.442493 7.255468 0.000000 3.267991 5.638405 5.236046 3.145417 3.466170 7.176307 7.584960 3.826736 6.342896 5.438293 6.108766 4.611666 5.221978 4.956918 4.696934 3.660510 6.763225 7.188328 5.989422 6.904573 6.802165 6.947335 3.363751 2.408438 6.496081 6.267279 5.928848 7.155134 8.933407 9.344001 8.283379 4.999110 5.570286 4.317185 6.307907 6.805273 5.693897 7.949369 7.392690 8.220150 0.965628 0.000000 0.965101 5.683002 7.757322 5.316131 5.819989 4.856253 4.882852 5.367901 4.061637 6.085031 6.775765 6.881406 7.105854 3.225975 3.588928 5.665821 6.873652 6.866089 6.023433 5.703160 5.573320 5.286519 5.039908 4.270728 7.017477 7.406576 6.930260 8.337981 7.152845 7.721071 6.318226 4.832410 5.036014 4.766011 5.321034 5.507375 4.435855 7.084623 6.444151 6.991100 3.183413 3.555048 0.000000 3.215326 4.168732 4.285517 1.727919 2.144602 6.666045 7.203765 2.297584 5.782901 3.900524 4.596022 3.538426 3.962862 4.192382 3.888308 2.973435 5.550183 5.937542 4.909073 6.544509 6.662172 6.550540 2.981321 2.142234 5.166089 4.814441 4.400946 5.688951 8.021362 8.463223 7.494085 4.220639 4.992357 3.647689 5.040378 5.608401 4.566510 6.689745 6.115189 7.083901 0.990895 1.559564 3.850140 0.000000 0.984405 4.665689 6.336461 3.780695 4.298138 5.312303 5.598734 3.912661 4.414191 4.878520 5.589057 5.479424 5.741081 3.059893 3.171949 4.440571 6.069868 6.189581 5.270584 5.799530 5.797572 5.540561 3.981221 3.118905 6.025173 6.174683 5.684869 7.103082 7.229740 7.774053 6.512919 4.215772 4.689186 3.970091 4.747349 5.093409 3.972437 6.601749 5.945012 6.712510 1.768825 2.311413 1.549644 2.312702 0.000000 1.755318 3.867331 6.795319 4.619001 5.000088 3.357794 3.721902 4.318175 2.390408 4.464520 5.232616 5.838504 5.772207 0.985924 1.571733 4.873141 4.839672 4.679322 4.107062 4.501910 4.757267 3.994473 4.437219 3.936907 5.050378 5.637697 5.172224 6.527180 5.134180 5.752299 4.422066 3.236034 3.593453 3.534662 3.226551 3.585484 2.268161 4.805944 4.173002 4.752459 3.426170 4.249644 2.280925 3.676450 2.164817 0.000000 H31O15(1+) 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5136,3.0888,-2.1631;-.9723,-1.6568,-2.1087;-4.1514,-1.1168,2.3413;-3.6582,.1045,-.8724;-3.7071,-.1923,.0581;3.6451,1.489,-.2608;4.1858,2.1324,-.7351;-3.0342,-.5235,-1.2891;2.7736,1.4574,-.7219;-1.8961,-1.8666,-1.8315;-2.25,-2.4581,-2.5077;-3.4231,-.7957,1.7958;-2.8969,-1.5838,1.5416;1.1148,1.1073,-1.2;.7895,.9402,-.2863;-2.4865,.7437,2.0853;.5955,-1.9593,1.4384;1.2575,-2.2124,.6715;.5384,-.932,1.4736;2.7873,1.7076,2.3629;2.6984,2.631,2.6294;3.1833,1.7354,1.4649;-1.9435,1.558,2.0983;-2.1804,2.0165,1.2662;-.3196,-2.3057,1.1839;-1.7823,-2.7448,.7267;-1.8543,-2.5315,-.2377;-1.9488,-3.6922,.8155;4.4779,-1.1337,-.0787;4.7812,-1.26,.8291;4.2301,-.1842,-.1368;.4769,.5783,1.4255;1.2231,1.028,1.8864;-.3781,.9694,1.7413;.702,-1.2633,-2.396;.9819,-1.2431,-3.3196;.8486,-.349,-2.0402;2.1633,-2.5486,-.446;1.7218,-2.1493,-1.2286;3.0031,-2.0435,-.3236;-2.5986,2.5658,-.4495;-3.3185,3.2081,-.4903;-.1708,3.9673,-1.9579;-3.0044,1.6929,-.6846;-1.2876,2.9666,-1.5672;.5654,1.8474,-1.5501; 0.3265903 0.2223054 0.1963847 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= 516 RedAO= T EigKep= 1.40D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67353692024 -1147.67353692 1 1.143724296346e+03 -5.605912531846e+03 1.858306222517e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14066 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287283. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.38D+01 1.16D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.87D+00 1.56D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 2.00D-02 1.15D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.68D-05 4.28D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 8.47D-08 1.80D-05. 77 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 8.42D-11 4.91D-07. 6 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 6.40D-14 2.52D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 7.49D-17 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 774 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.097 1.361 165.923 -1.816 0.337 161.867 155.033 1.690 154.930 -2.168 0.123 151.120 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16661S Tue Nov 5 15:11:17 2024 -19.17007 -19.14321 -19.13465 -19.13366 -19.13307 -19.13305 -19.13062 -19.12876 -19.12714 -19.12608 -19.12604 -19.12522 -19.12208 -19.11765 -19.11742 -1.07546 -1.03613 -1.03285 -1.02822 -1.02587 -1.02221 -1.02003 -1.01778 -1.01421 -1.01107 -1.00948 -1.00337 -1.00289 -0.99644 -0.99532 -0.57297 -0.56894 -0.55460 -0.55304 -0.54823 -0.54313 -0.54230 -0.54079 -0.53926 -0.53623 -0.53426 -0.53315 -0.53177 -0.52851 -0.52707 -0.52335 -0.44950 -0.44524 -0.43638 -0.43121 -0.42454 -0.41835 -0.41301 -0.40906 -0.40214 -0.39886 -0.39306 -0.39024 -0.38368 -0.38092 -0.37121 -0.34495 -0.33646 -0.33517 -0.33376 -0.33150 -0.33126 -0.33094 -0.32844 -0.32701 -0.32465 -0.32349 -0.32171 -0.32133 -0.31892 -0.00497 0.01906 0.02912 0.03517 0.05443 0.06016 0.06145 0.06409 0.07954 0.08622 0.09082 0.09962 0.10298 0.10813 0.11213 0.11502 0.12027 0.12436 0.12772 0.13547 0.13712 0.14075 0.14536 0.15243 0.15694 0.15885 0.16410 0.17134 0.17209 0.17590 0.18206 0.18442 0.18621 0.19036 0.19383 0.19714 0.20638 0.20899 0.21088 0.21441 0.21691 0.22183 0.22534 0.22753 0.23437 0.23885 0.24385 0.24843 0.25021 0.25503 0.25876 0.25955 0.26138 0.26736 0.27244 0.27560 0.27746 0.28087 0.28364 0.28574 0.28711 0.29263 0.29526 0.29604 0.29807 0.30082 0.30601 0.30922 0.31149 0.31862 0.32445 0.33200 0.33566 0.34475 0.34966 0.35842 0.37935 0.38721 0.40003 0.40515 0.41446 0.43323 0.44954 0.45739 0.46093 0.46518 0.47074 0.47696 0.48271 0.50316 0.50643 0.50817 0.52262 0.53152 0.53930 0.54274 0.54983 0.55780 0.56625 0.57307 0.57477 0.58035 0.58732 0.59163 0.60064 0.61041 0.61587 0.62184 0.63301 0.63422 0.63930 0.64564 0.64925 0.65909 0.66394 0.67163 0.67541 0.69185 0.70416 0.71454 0.72505 0.73713 0.93679 0.94619 0.94975 0.96210 0.96932 0.97622 0.98102 0.98886 0.99649 0.99778 1.00289 1.00627 1.01417 1.01861 1.02564 1.03030 1.03627 1.04033 1.05102 1.05782 1.06233 1.06485 1.06733 1.07607 1.08169 1.08369 1.09116 1.09424 1.10164 1.10399 1.10577 1.11313 1.11608 1.11846 1.12903 1.13400 1.14082 1.14551 1.15526 1.15885 1.16232 1.17790 1.18780 1.19059 1.20727 1.21581 1.23007 1.24500 1.25128 1.26046 1.27133 1.27534 1.28429 1.29012 1.29864 1.30162 1.31168 1.32088 1.32444 1.32782 1.33628 1.34252 1.34806 1.36009 1.36303 1.36654 1.37396 1.38515 1.38719 1.39293 1.40446 1.41451 1.42714 1.43383 1.43578 1.44330 1.45948 1.46363 1.47532 1.47898 1.48642 1.50322 1.50863 1.51440 1.53301 1.55381 1.56045 1.57014 1.57778 1.58457 1.59137 1.59395 1.60090 1.60357 1.61319 1.62479 1.62674 1.63899 1.64395 1.65229 1.65742 1.66376 1.66912 1.69107 1.69625 1.70593 1.70923 1.72046 1.73200 1.75091 1.77357 1.77598 1.78329 1.79502 1.80082 1.82465 1.83808 1.85096 1.86309 1.89167 1.95665 2.02157 2.02275 2.03023 2.03099 2.03751 2.03910 2.04544 2.04732 2.05184 2.17651 2.20306 2.23530 2.25793 2.26810 2.28027 2.28947 2.29876 2.30049 2.31331 2.33978 2.34313 2.34611 2.36091 2.37059 2.37939 2.40405 2.42626 2.44633 2.44965 2.45655 2.48150 2.49151 2.55332 2.56441 2.58600 2.59290 2.60426 2.60654 2.61975 2.62234 2.63415 2.68211 2.69040 2.70365 2.71314 2.71848 2.72326 2.73052 2.74372 2.75567 2.76657 2.78018 2.79408 2.80215 2.81152 2.82405 2.83795 2.84629 2.84900 2.87620 2.89010 2.91344 2.92067 3.06583 3.07185 3.08184 3.09011 3.09289 3.09851 3.09988 3.10575 3.10860 3.11042 3.11366 3.12433 3.12866 3.13242 3.13677 3.13804 3.14350 3.14621 3.15513 3.15796 3.16150 3.17102 3.17584 3.18346 3.19132 3.19821 3.20513 3.24141 3.27816 3.28516 3.29398 3.29560 3.30089 3.30616 3.31087 3.31545 3.31979 3.32282 3.33338 3.33427 3.33833 3.35178 3.36908 3.37205 3.53554 3.67741 3.69014 3.69363 3.70731 3.70857 3.71595 3.71755 3.72970 3.73416 3.74325 3.74802 3.75539 3.77091 3.79763 3.88425 3.89811 3.90313 3.90594 3.91193 3.91955 3.92330 3.92921 3.93110 3.93673 3.93796 3.94248 3.94799 3.96109 3.98101 4.00112 4.98038 5.00491 5.00713 5.01097 5.01271 5.02468 5.03356 5.03622 5.04296 5.05280 5.07143 5.08814 5.09165 5.15175 5.17796 5.37297 5.39045 5.40149 5.40618 5.41578 5.43125 5.44639 5.45554 5.46412 5.47228 5.48434 5.49936 5.51987 5.52922 5.64389 5.65270 5.65641 5.65936 5.66277 5.67165 5.67217 5.68028 5.68340 5.71549 5.72586 5.74341 5.75372 5.75561 5.77526 5.80247 49.87096 49.88293 49.88867 49.89996 49.90343 49.91353 49.91380 49.92111 49.92972 49.93113 49.93459 49.95050 49.95852 49.96519 49.98908 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.748733 0.421884 0.362529 -0.765333 0.372574 -0.730344 0.344591 0.408061 0.389477 -0.764293 0.342777 -0.754189 0.390856 -0.863877 0.411749 0.385862 -0.678683 0.499742 0.495255 -0.728697 0.318989 0.405304 -0.758458 0.383864 0.492918 -0.736652 0.428288 0.353944 -0.727973 0.309965 0.412739 -0.883270 0.452568 0.463378 -0.745056 0.345707 0.423609 -0.786752 0.384465 0.442590 -0.772212 0.334395 0.317186 0.433012 0.424500 0.491747 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.007047 0.015302 0.003724 0.000368 -0.000805 0.039620 0.809232 -0.004404 0.011268 0.045579 -0.005269 0.032676 0.024260 0.040303 -0.004805 1.00000 -1.00408203e+00 -3.42813504e-01 -7.95510321e-01 1.69097139e+02 1.36104604e+00 1.65922794e+02 -1.81642834e+00 3.36502565e-01 1.61866694e+02 -5.4952 -0.0010 -0.0005 0.0009 5.7285 9.8133 30.6984 34.4779 38.7294 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.6550 34.4036 38.4079 41.9138 44.6753 46.8610 54.9950 58.9535 62.7546 65.7568 68.2580 75.2138 81.0892 84.5463 96.9444 105.0949 114.5961 146.6656 156.6837 169.5293 173.0639 189.2873 191.8123 194.8272 199.4554 205.7727 208.7177 220.0106 222.9210 230.9756 236.6534 241.6490 250.3194 258.8642 267.1527 269.0577 273.8967 280.4055 286.2408 287.9349 292.0957 295.0523 301.9076 319.3529 328.0049 329.9499 343.5858 353.2840 403.4198 423.6504 425.6355 429.4027 438.9760 457.2740 493.6639 505.3714 519.7237 544.7720 557.4922 614.6365 620.3890 624.6567 633.2964 655.1158 664.4633 683.3545 695.3635 708.2428 717.6320 740.0688 745.6865 750.9650 761.8060 780.3497 790.1035 817.8532 834.8289 872.9153 882.2025 883.9501 888.2349 931.7606 966.7079 1009.9648 1344.2133 1599.1399 1600.8590 1609.9693 1611.3726 1613.1591 1615.3367 1620.8656 1623.1444 1624.2247 1625.2202 1645.8869 1650.2601 1651.3784 1656.4552 1722.9342 1733.3266 2259.9206 2565.1795 2915.2086 3217.3937 3238.3331 3259.4699 3286.5379 3318.9412 3336.4838 3361.4480 3363.5843 3389.9737 3426.7112 3435.2259 3441.5458 3447.0925 3474.6074 3484.2760 3514.3565 3531.8981 3543.2240 3567.5238 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF220/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OH3O CONF220 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 531 A 516 A 516 788 531 75 75 1456.2390447637 46 46 46 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=141 Grimme-D3(BJ) -0.0476242657 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.768058 0.000000 7.156037 5.495504 0.000000 4.523247 3.441585 3.473148 0.000000 5.088954 3.784093 2.502992 0.977941 0.000000 4.844817 5.884828 8.622343 7.458396 7.548711 0.000000 5.003799 6.546095 9.461974 8.102998 8.266284 0.965038 0.000000 4.490677 2.491528 3.844403 0.978421 1.541889 7.051267 7.712943 0.000000 3.942583 5.064998 7.997780 6.574238 6.732750 0.986401 1.565244 6.162543 0.000000 5.155313 0.987011 4.802178 2.812496 3.107102 6.665697 7.360950 1.842156 5.838396 0.000000 5.822493 1.559976 5.378347 3.350192 3.720258 7.441708 8.101455 2.417121 6.614893 0.965507 0.000000 6.263087 4.689653 0.964924 2.825750 1.861253 7.707637 8.536603 3.121135 7.057895 4.078707 4.760160 0.000000 6.421628 4.127194 1.559326 3.042605 2.189446 7.448976 8.316079 3.025824 6.821035 3.529761 4.192719 0.981181 0.000000 2.739594 3.580853 6.724520 4.888133 5.150008 2.725788 3.270771 4.458917 1.761489 4.278855 5.073833 5.760897 5.554406 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6.802165 6.947335 3.363751 2.408438 6.496081 6.267279 5.928848 7.155134 8.933407 9.344001 8.283379 4.999110 5.570286 4.317185 6.307907 6.805273 5.693897 7.949369 7.392690 8.220150 0.965628 0.000000 0.965101 5.683002 7.757322 5.316131 5.819989 4.856253 4.882852 5.367901 4.061637 6.085031 6.775765 6.881406 7.105854 3.225975 3.588928 5.665821 6.873652 6.866089 6.023433 5.703160 5.573320 5.286519 5.039908 4.270728 7.017477 7.406576 6.930260 8.337981 7.152845 7.721071 6.318226 4.832410 5.036014 4.766011 5.321034 5.507375 4.435855 7.084623 6.444151 6.991100 3.183413 3.555048 0.000000 3.215326 4.168732 4.285517 1.727919 2.144602 6.666045 7.203765 2.297584 5.782901 3.900524 4.596022 3.538426 3.962862 4.192382 3.888308 2.973435 5.550183 5.937542 4.909073 6.544509 6.662172 6.550540 2.981321 2.142234 5.166089 4.814441 4.400946 5.688951 8.021362 8.463223 7.494085 4.220639 4.992357 3.647689 5.040378 5.608401 4.566510 6.689745 6.115189 7.083901 0.990895 1.559564 3.850140 0.000000 0.984405 4.665689 6.336461 3.780695 4.298138 5.312303 5.598734 3.912661 4.414191 4.878520 5.589057 5.479424 5.741081 3.059893 3.171949 4.440571 6.069868 6.189581 5.270584 5.799530 5.797572 5.540561 3.981221 3.118905 6.025173 6.174683 5.684869 7.103082 7.229740 7.774053 6.512919 4.215772 4.689186 3.970091 4.747349 5.093409 3.972437 6.601749 5.945012 6.712510 1.768825 2.311413 1.549644 2.312702 0.000000 1.755318 3.867331 6.795319 4.619001 5.000088 3.357794 3.721902 4.318175 2.390408 4.464520 5.232616 5.838504 5.772207 0.985924 1.571733 4.873141 4.839672 4.679322 4.107062 4.501910 4.757267 3.994473 4.437219 3.936907 5.050378 5.637697 5.172224 6.527180 5.134180 5.752299 4.422066 3.236034 3.593453 3.534662 3.226551 3.585484 2.268161 4.805944 4.173002 4.752459 3.426170 4.249644 2.280925 3.676450 2.164817 0.000000 H31O15(1+) 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5136,3.0888,-2.1631;-.9723,-1.6568,-2.1087;-4.1514,-1.1168,2.3413;-3.6582,.1045,-.8724;-3.7071,-.1923,.0581;3.6451,1.489,-.2608;4.1858,2.1324,-.7351;-3.0342,-.5235,-1.2891;2.7736,1.4574,-.7219;-1.8961,-1.8666,-1.8315;-2.25,-2.4581,-2.5077;-3.4231,-.7957,1.7958;-2.8969,-1.5838,1.5416;1.1148,1.1073,-1.2;.7895,.9402,-.2863;-2.4865,.7437,2.0853;.5955,-1.9593,1.4384;1.2575,-2.2124,.6715;.5384,-.932,1.4736;2.7873,1.7076,2.3629;2.6984,2.631,2.6294;3.1833,1.7354,1.4649;-1.9435,1.558,2.0983;-2.1804,2.0165,1.2662;-.3196,-2.3057,1.1839;-1.7823,-2.7448,.7267;-1.8543,-2.5315,-.2377;-1.9488,-3.6922,.8155;4.4779,-1.1337,-.0787;4.7812,-1.26,.8291;4.2301,-.1842,-.1368;.4769,.5783,1.4255;1.2231,1.028,1.8864;-.3781,.9694,1.7413;.702,-1.2633,-2.396;.9819,-1.2431,-3.3196;.8486,-.349,-2.0402;2.1633,-2.5486,-.446;1.7218,-2.1493,-1.2286;3.0031,-2.0435,-.3236;-2.5986,2.5658,-.4495;-3.3185,3.2081,-.4903;-.1708,3.9673,-1.9579;-3.0044,1.6929,-.6846;-1.2876,2.9666,-1.5672;.5654,1.8474,-1.5501; 0.3265903 0.2223054 0.1963847 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= 516 RedAO= T EigKep= 1.40D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67353692026 -1147.67353692 1 1.143724341184e+03 -5.605912547395e+03 1.858306193229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT192.700S Tue Nov 5 15:11:42 2024 -19.17007 -19.14321 -19.13465 -19.13366 -19.13307 -19.13305 -19.13062 -19.12876 -19.12714 -19.12609 -19.12604 -19.12522 -19.12208 -19.11765 -19.11742 -1.07546 -1.03613 -1.03285 -1.02822 -1.02587 -1.02221 -1.02003 -1.01778 -1.01421 -1.01107 -1.00948 -1.00337 -1.00289 -0.99644 -0.99532 -0.57298 -0.56894 -0.55460 -0.55304 -0.54823 -0.54313 -0.54230 -0.54079 -0.53926 -0.53623 -0.53426 -0.53315 -0.53177 -0.52851 -0.52707 -0.52335 -0.44950 -0.44525 -0.43638 -0.43121 -0.42454 -0.41835 -0.41301 -0.40906 -0.40214 -0.39886 -0.39306 -0.39024 -0.38368 -0.38092 -0.37121 -0.34495 -0.33646 -0.33517 -0.33376 -0.33150 -0.33126 -0.33094 -0.32844 -0.32701 -0.32465 -0.32349 -0.32171 -0.32133 -0.31892 -0.00497 0.01906 0.02912 0.03517 0.05443 0.06016 0.06145 0.06409 0.07954 0.08622 0.09082 0.09962 0.10298 0.10813 0.11213 0.11502 0.12027 0.12436 0.12772 0.13547 0.13712 0.14075 0.14536 0.15243 0.15694 0.15885 0.16410 0.17134 0.17209 0.17590 0.18206 0.18442 0.18621 0.19036 0.19383 0.19714 0.20638 0.20899 0.21088 0.21441 0.21691 0.22183 0.22534 0.22753 0.23437 0.23885 0.24385 0.24843 0.25021 0.25503 0.25876 0.25955 0.26138 0.26736 0.27244 0.27560 0.27746 0.28087 0.28364 0.28574 0.28711 0.29263 0.29526 0.29604 0.29807 0.30082 0.30601 0.30922 0.31149 0.31862 0.32445 0.33200 0.33566 0.34475 0.34966 0.35842 0.37935 0.38721 0.40003 0.40515 0.41446 0.43323 0.44954 0.45739 0.46093 0.46518 0.47074 0.47696 0.48271 0.50316 0.50643 0.50817 0.52262 0.53152 0.53930 0.54274 0.54983 0.55780 0.56625 0.57307 0.57477 0.58035 0.58732 0.59163 0.60064 0.61041 0.61587 0.62184 0.63301 0.63422 0.63930 0.64564 0.64925 0.65909 0.66394 0.67163 0.67541 0.69185 0.70416 0.71454 0.72505 0.73713 0.93679 0.94619 0.94975 0.96210 0.96932 0.97622 0.98102 0.98886 0.99649 0.99778 1.00289 1.00627 1.01417 1.01861 1.02564 1.03030 1.03627 1.04033 1.05102 1.05782 1.06233 1.06485 1.06733 1.07607 1.08169 1.08369 1.09116 1.09424 1.10164 1.10399 1.10577 1.11313 1.11608 1.11846 1.12903 1.13400 1.14082 1.14551 1.15526 1.15885 1.16232 1.17790 1.18780 1.19059 1.20727 1.21581 1.23007 1.24500 1.25128 1.26046 1.27133 1.27534 1.28429 1.29012 1.29864 1.30162 1.31168 1.32088 1.32444 1.32782 1.33628 1.34252 1.34806 1.36009 1.36303 1.36654 1.37396 1.38515 1.38719 1.39293 1.40446 1.41451 1.42714 1.43383 1.43578 1.44330 1.45948 1.46363 1.47532 1.47898 1.48642 1.50322 1.50863 1.51440 1.53301 1.55381 1.56045 1.57014 1.57778 1.58457 1.59137 1.59395 1.60090 1.60357 1.61319 1.62479 1.62674 1.63899 1.64395 1.65229 1.65742 1.66376 1.66912 1.69107 1.69625 1.70593 1.70923 1.72046 1.73200 1.75091 1.77357 1.77598 1.78329 1.79502 1.80082 1.82465 1.83808 1.85096 1.86309 1.89167 1.95665 2.02157 2.02275 2.03023 2.03099 2.03751 2.03910 2.04544 2.04732 2.05184 2.17651 2.20306 2.23530 2.25793 2.26810 2.28027 2.28947 2.29876 2.30049 2.31331 2.33978 2.34313 2.34611 2.36091 2.37059 2.37939 2.40405 2.42626 2.44633 2.44965 2.45655 2.48150 2.49151 2.55332 2.56441 2.58600 2.59290 2.60426 2.60654 2.61975 2.62234 2.63415 2.68211 2.69040 2.70365 2.71314 2.71848 2.72326 2.73052 2.74372 2.75567 2.76657 2.78018 2.79408 2.80215 2.81152 2.82405 2.83795 2.84629 2.84900 2.87620 2.89010 2.91344 2.92067 3.06583 3.07185 3.08184 3.09011 3.09289 3.09851 3.09988 3.10575 3.10860 3.11042 3.11366 3.12432 3.12866 3.13242 3.13677 3.13804 3.14350 3.14621 3.15513 3.15796 3.16150 3.17102 3.17584 3.18346 3.19132 3.19820 3.20513 3.24141 3.27816 3.28516 3.29398 3.29560 3.30089 3.30616 3.31087 3.31545 3.31979 3.32282 3.33338 3.33427 3.33833 3.35178 3.36908 3.37205 3.53553 3.67741 3.69014 3.69363 3.70731 3.70857 3.71595 3.71755 3.72970 3.73416 3.74325 3.74802 3.75539 3.77091 3.79763 3.88425 3.89811 3.90313 3.90594 3.91193 3.91955 3.92330 3.92921 3.93110 3.93673 3.93796 3.94248 3.94799 3.96109 3.98101 4.00112 4.98038 5.00491 5.00713 5.01097 5.01271 5.02468 5.03356 5.03622 5.04296 5.05280 5.07143 5.08814 5.09165 5.15175 5.17796 5.37297 5.39045 5.40149 5.40618 5.41578 5.43125 5.44639 5.45554 5.46412 5.47228 5.48434 5.49936 5.51987 5.52922 5.64389 5.65270 5.65641 5.65936 5.66277 5.67165 5.67216 5.68028 5.68340 5.71548 5.72586 5.74341 5.75372 5.75561 5.77526 5.80247 49.87096 49.88293 49.88867 49.89996 49.90343 49.91353 49.91380 49.92111 49.92972 49.93113 49.93459 49.95050 49.95852 49.96519 49.98908 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.748733 0.421884 0.362528 -0.765334 0.372574 -0.730343 0.344591 0.408061 0.389476 -0.764293 0.342777 -0.754189 0.390856 -0.863878 0.411750 0.385863 -0.678684 0.499742 0.495255 -0.728699 0.318990 0.405304 -0.758459 0.383864 0.492919 -0.736651 0.428287 0.353943 -0.727974 0.309965 0.412739 -0.883268 0.452567 0.463377 -0.745057 0.345708 0.423610 -0.786752 0.384465 0.442590 -0.772212 0.334395 0.317186 0.433012 0.424500 0.491747 1.00000 -2.5521 -0.8713 -2.0220 3.3706 -71.2558 -53.1933 -91.8235 33.6216 -6.2801 -0.9848 0.8351 18.8975 -19.7326 33.6216 -6.2801 -0.9848 -26.0947 54.6144 -61.8179 -63.7940 41.5323 55.5166 -3.4559 -57.9739 -7.2930 3.5236 -3458.1820 -1450.5176 -1392.1028 311.0547 -138.5649 314.5456 -70.2409 -89.2120 138.8246 -629.7406 -777.5170 -519.9952 -156.0527 69.3390 155.7390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF220 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6735369 RMSD=6.639e-09 Dipole=-1.1211647,0.5617649,0.4312191 Quadrupole=0.9462376,3.3658222,-4.3120597,-19.1383626,17.6872699,-12.6158947 PG=C01[X(H31O15)] 0 -0.6914770024 -1.8086667668 3.2835936877 0 -1.3256600323 2.3239847745 0.9915680252 0 -3.8053957265 -0.4921860075 -3.0234863487 0 -3.7329260742 -0.0689910507 0.423020943 0 -3.6588880037 -0.2323430988 -0.5383334221 0 3.6312710803 -0.829985237 1.3269931153 0 4.1230399225 -1.1302732602 2.1011312047 0 -3.201083442 0.7393931825 0.5678157175 0 2.7018606905 -0.6819019692 1.6223827898 0 -2.207360633 2.2904272631 0.5492239844 0 -2.6783078709 3.0844853871 0.8318613918 0 -3.1512790463 -0.4556174218 -2.3150568975 0 -2.6989535532 0.4111287059 -2.3979418648 0 0.9788371714 -0.3239058015 1.6990091354 0 0.7824170828 -0.6225210506 0.7820665162 0 -2.1223012571 -1.8551363716 -1.7552908759 0 0.724251998 1.1453595554 -2.097206181 0 1.2581693821 1.7840844948 -1.4666909047 0 0.7136725911 0.2136664434 -1.6595016544 0 3.1703912466 -2.2986257151 -0.9747342067 0 3.1576639456 -3.2463011524 -0.7921314526 0 3.4334981796 -1.8764829535 -0.1282509302 0 -1.5512225103 -2.5271607152 -1.3307172432 0 -1.8873177694 -2.5807134001 -0.4125577519 0 -0.2310230802 1.4744871075 -2.1339481442 0 -1.7606222063 1.9217992912 -2.095245957 0 -1.9624568287 2.1620935435 -1.1560068813 0 -1.950061459 2.7039011778 -2.6296337064 0 4.376921136 1.4954844295 0.0457488136 0 4.8026931165 1.227266111 -0.7780526095 0 4.1611711984 0.655502262 0.5085735387 0 0.7059109271 -1.1087189453 -0.9257055569 0 1.528093333 -1.6398541465 -1.0414319032 0 -0.0783507404 -1.6849940115 -1.1167187096 0 0.3039986898 2.2756044279 1.6101073685 0 0.4483111323 2.7042768705 2.4629773539 0 0.5366269374 1.3195215888 1.7358827298 0 1.979162265 2.6799004585 -0.5393817639 0 1.4455841036 2.6355978097 0.2853776823 0 2.8472539351 2.2624089852 -0.3213358876 0 -2.5265682013 -2.3331048327 1.3050437762 0 -3.2187302281 -2.9567415639 1.5588672914 0 -0.2880578787 -2.6449322623 3.5469069605 0 -2.9963321206 -1.4946483724 1.0638284622 0 -1.3756093752 -2.0488458043 2.6177627498 0 0.4145245471 -0.8768156493 2.2888291133 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6915,-1.8087,3.2836;-1.3257,2.324,.9916;-3.8054,-.4922,-3.0235;-3.7329,-.069,.423;-3.6589,-.2323,-.5383;3.6313,-.83,1.327;4.123,-1.1303,2.1011;-3.2011,.7394,.5678;2.7019,-.6819,1.6224;-2.2074,2.2904,.5492;-2.6783,3.0845,.8319;-3.1513,-.4556,-2.3151;-2.699,.4111,-2.3979;.9788,-.3239,1.699;.7824,-.6225,.7821;-2.1223,-1.8551,-1.7553;.7243,1.1454,-2.0972;1.2582,1.7841,-1.4667;.7137,.2137,-1.6595;3.1704,-2.2986,-.9747;3.1577,-3.2463,-.7921;3.4335,-1.8765,-.1283;-1.5512,-2.5272,-1.3307;-1.8873,-2.5807,-.4126;-.231,1.4745,-2.1339;-1.7606,1.9218,-2.0952;-1.9625,2.1621,-1.156;-1.9501,2.7039,-2.6296;4.3769,1.4955,.0457;4.8027,1.2273,-.7781;4.1612,.6555,.5086;.7059,-1.1087,-.9257;1.5281,-1.6399,-1.0414;-.0784,-1.685,-1.1167;.304,2.2756,1.6101;.4483,2.7043,2.463;.5366,1.3195,1.7359;1.9792,2.6799,-.5394;1.4456,2.6356,.2854;2.8473,2.2624,-.3213;-2.5266,-2.3331,1.305;-3.2187,-2.9567,1.5589;-.2881,-2.6449,3.5469;-2.9963,-1.4946,1.0638;-1.3756,-2.0488,2.6178;.4145,-.8768,2.2888; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF220/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OH3O CONF220 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 531 A 516 A 516 788 531 75 75 1456.2390447637 46 46 46 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=141 Grimme-D3(BJ) -0.0476242657 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.768058 0.000000 7.156037 5.495504 0.000000 4.523247 3.441585 3.473148 0.000000 5.088954 3.784093 2.502992 0.977941 0.000000 4.844817 5.884828 8.622343 7.458396 7.548711 0.000000 5.003799 6.546095 9.461974 8.102998 8.266284 0.965038 0.000000 4.490677 2.491528 3.844403 0.978421 1.541889 7.051267 7.712943 0.000000 3.942583 5.064998 7.997780 6.574238 6.732750 0.986401 1.565244 6.162543 0.000000 5.155313 0.987011 4.802178 2.812496 3.107102 6.665697 7.360950 1.842156 5.838396 0.000000 5.822493 1.559976 5.378347 3.350192 3.720258 7.441708 8.101455 2.417121 6.614893 0.965507 0.000000 6.263087 4.689653 0.964924 2.825750 1.861253 7.707637 8.536603 3.121135 7.057895 4.078707 4.760160 0.000000 6.421628 4.127194 1.559326 3.042605 2.189446 7.448976 8.316079 3.025824 6.821035 3.529761 4.192719 0.981181 0.000000 2.739594 3.580853 6.724520 4.888133 5.150008 2.725788 3.270771 4.458917 1.761489 4.278855 5.073833 5.760897 5.554406 0.000000 3.136390 3.629019 5.962151 4.563292 4.649826 2.907913 3.627328 4.215328 2.096168 4.180700 5.071587 5.009391 4.827093 0.984142 0.000000 5.238299 5.064082 2.509733 3.244914 2.544709 6.607193 7.375751 3.645844 6.004806 4.743809 5.603781 1.825044 2.425177 4.888140 4.049063 0.000000 6.299489 3.889964 4.904820 5.262379 4.851811 4.906922 5.861425 4.761870 4.591858 4.112071 4.890507 4.198848 3.513954 4.078579 3.379201 4.150030 0.000000 6.266912 3.607035 5.765823 5.649419 5.394931 4.502182 5.424972 5.011540 4.208053 4.041063 4.740278 5.017890 4.290811 3.813569 3.327912 4.975420 1.044312 0.000000 5.522542 3.954806 4.772909 4.918235 4.535993 4.303573 5.250935 4.534605 3.940267 4.209969 5.094509 3.976876 3.497185 3.411582 2.581703 3.511676 1.029441 1.673280 0.000000 5.769527 6.741613 7.491476 7.387881 7.148358 2.768982 3.425425 7.225283 3.094888 7.232017 8.151623 6.719871 6.619479 3.981373 3.405598 5.368291 4.370878 4.535100 3.579942 0.000000 5.787419 7.369523 7.813341 7.684538 7.457462 3.248627 3.712209 7.626853 3.551588 7.825477 8.762122 7.064700 7.089104 4.415140 3.873515 5.544461 5.187620 5.419215 4.323980 0.965191 0.000000 5.353569 6.445736 7.918349 7.411381 7.292003 1.803332 2.449988 7.165542 2.242105 7.045665 7.930145 7.082392 6.927599 3.431433 3.070721 5.789181 4.510913 4.463545 3.756448 0.981817 1.547005 0.000000 4.748396 5.383075 3.476764 3.725322 3.215014 6.066471 6.776882 4.122723 5.496771 5.212854 6.118631 2.796497 3.330135 4.520484 3.679318 0.978780 4.387789 5.147621 3.570712 4.740526 4.793835 5.168825 0.000000 3.960761 5.132552 3.854597 3.226951 2.944338 6.045321 6.674340 3.702731 5.367218 4.975486 5.853949 3.119797 3.681253 4.215061 3.519819 1.544219 4.852005 5.482403 4.016040 5.096669 5.102835 5.374742 0.979206 0.000000 6.351447 3.418878 4.175550 4.602580 4.148435 5.675035 6.608974 4.081807 5.230855 3.430901 4.168612 3.505139 2.700205 4.403356 3.731976 3.847948 1.011052 1.660957 1.645363 5.210545 5.964018 5.355421 4.289673 4.706501 0.000000 6.632599 3.143146 3.296976 3.767612 3.266147 6.953888 7.844884 3.250371 6.365043 2.707154 3.280540 2.763033 1.803945 5.190780 4.606467 3.809413 2.603356 3.086608 3.038046 6.586534 7.252373 6.728663 4.519026 4.808338 1.594133 0.000000 6.090351 2.245840 3.732171 3.256628 2.998787 6.812314 7.647346 2.555354 6.128917 1.727501 2.305400 3.099856 2.269517 4.794009 4.364005 4.064828 3.022914 3.257583 3.348364 6.802720 7.456459 6.817823 4.710493 4.801310 2.104052 0.990277 0.000000 7.544108 3.694227 3.716498 4.492910 3.989380 7.700294 8.600209 3.955759 7.154278 3.215945 3.557687 3.394767 2.423082 6.040133 5.492834 4.645316 3.140778 3.534295 3.773315 7.347313 8.054203 7.497970 5.404652 5.731188 2.170773 0.965992 1.570123 0.000000 6.862195 5.839556 8.962218 8.267983 8.240192 2.757787 3.344197 7.633504 3.167430 6.651179 7.274555 8.127361 7.564090 4.194094 4.236575 7.530624 4.249334 3.478128 4.239142 4.110033 4.967209 3.505779 7.295150 7.487731 5.097516 6.514218 6.486625 6.974859 0.000000 7.476614 6.472330 9.060777 8.716631 8.589894 3.167922 3.782806 8.130795 3.717595 7.213378 7.874418 8.274065 7.717825 4.812883 4.692367 7.642758 4.287255 3.653480 4.304001 3.890374 4.766458 3.454011 7.400906 7.706526 5.218991 6.730118 6.839883 7.156011 0.965335 0.000000 6.109097 5.755209 8.789700 7.927735 7.939623 1.776873 2.393050 7.362971 2.271301 6.575168 7.265187 7.917033 7.454452 3.536047 3.622723 7.135153 4.340790 3.688196 4.096464 3.450901 4.233548 2.710351 6.792921 6.921401 5.190860 6.591739 6.522229 7.168783 0.983018 1.547214 0.000000 4.490080 4.425683 5.013251 4.754300 4.468732 3.702712 4.564973 4.572825 3.264773 4.713466 5.667887 4.151476 4.008805 2.753098 1.777281 3.040417 2.540398 2.994322 1.512356 2.737142 3.255487 2.943659 2.696417 3.025710 3.001774 4.078683 4.227463 4.949104 4.604554 4.718289 4.136237 0.000000 4.864241 5.290465 5.804463 5.682478 5.398053 3.269355 4.107204 5.533137 3.064525 5.650745 6.597153 4.992100 4.890253 3.089243 2.217238 3.725765 3.085164 3.460789 2.116797 1.770754 2.301809 2.126137 3.217637 3.598018 3.739947 4.961003 5.162545 5.786895 4.373572 4.360361 3.821554 0.985637 0.000000 4.444544 4.698145 4.353093 4.282311 3.907041 4.523722 5.321086 4.297298 4.029696 4.807496 5.771020 3.519981 3.592050 3.301292 2.339905 2.148129 3.101037 3.734069 2.127634 3.309234 3.607607 3.653330 1.710085 2.137877 3.322708 4.098355 4.283863 5.005458 5.596090 5.693904 5.108135 0.991789 1.608841 0.000000 4.524688 1.743766 6.783655 4.816956 5.158495 4.560217 5.140640 3.966348 3.807458 2.726283 3.186551 5.899613 5.344011 2.687148 3.051830 5.854559 3.898492 3.258638 3.887128 5.985081 6.663753 5.482288 5.929321 5.698848 3.866004 4.256463 3.577862 4.820750 4.432212 5.200055 4.326186 4.248003 4.884658 4.823703 0.000000 4.726435 2.335945 7.642819 5.416196 5.873729 4.890062 5.323377 4.557465 4.153467 3.299442 3.546949 6.765471 6.228350 3.167806 3.742282 6.722357 4.827177 4.116420 4.823732 6.652565 7.303814 6.050551 6.764480 6.454067 4.806829 5.125335 4.382101 5.629110 4.768454 5.625520 4.669315 5.107687 5.684918 5.688347 0.965388 0.000000 3.699893 2.243003 6.692312 4.677676 5.018236 3.790039 4.358585 3.958713 2.950731 3.143292 3.777321 5.758635 5.327538 1.702282 2.177546 5.416331 3.841628 3.315557 3.575318 5.232127 5.840157 4.699075 5.344166 5.069826 3.948277 4.507509 3.913869 5.211320 4.199449 4.952545 3.883881 3.606808 4.177845 4.188394 0.991983 1.566529 0.000000 6.472611 3.659554 7.049399 6.411753 6.345768 4.304894 5.107440 5.641489 4.061679 4.343239 4.871963 6.269444 5.521444 3.877357 3.752921 6.234340 2.521197 1.477234 2.989723 5.137536 6.047530 4.800495 6.340608 6.529917 2.980031 4.120852 4.023023 4.450677 2.737602 3.184248 3.155560 4.015477 4.372162 4.859936 2.754983 3.370202 3.018007 0.000000 5.771292 2.876735 6.950137 5.843861 5.912632 4.227583 4.964626 5.026617 3.790992 3.678690 4.184092 6.119561 5.415317 3.312834 3.361819 6.087760 2.901351 1.957024 3.191238 5.376747 6.220047 4.947905 6.184391 6.229386 3.164226 4.056678 3.730488 4.475753 3.154365 3.792685 3.368235 4.004216 4.477356 4.791218 1.785419 2.396082 2.159219 0.983309 0.000000 6.487819 4.375011 7.690719 7.020560 6.971424 3.590901 4.359618 6.300203 3.531027 5.129112 5.704166 6.880770 6.204833 3.776480 3.715356 6.611118 2.984736 2.016388 3.246568 4.618916 5.537499 4.184661 6.580686 6.773502 3.658165 4.949272 4.882628 5.342040 1.750087 2.259171 2.235459 4.039197 4.181672 4.977327 3.193555 3.701699 3.234220 0.987637 1.572275 0.000000 2.749046 4.819640 4.874480 2.712835 3.015524 6.338678 6.804252 3.230901 5.492144 4.695765 5.440332 4.125573 4.612227 4.059551 3.761514 3.123705 5.851739 6.241634 5.076784 6.136279 6.127199 6.146969 2.817125 1.849353 5.620850 5.500259 5.155754 6.417591 7.993878 8.410327 7.368310 4.113914 4.735697 3.504105 5.417137 5.963718 4.786488 6.988114 6.442493 7.255468 0.000000 3.267991 5.638405 5.236046 3.145417 3.466170 7.176307 7.584960 3.826736 6.342896 5.438293 6.108766 4.611666 5.221978 4.956918 4.696934 3.660510 6.763225 7.188328 5.989422 6.904573 6.802165 6.947335 3.363751 2.408438 6.496081 6.267279 5.928848 7.155134 8.933407 9.344001 8.283379 4.999110 5.570286 4.317185 6.307907 6.805273 5.693897 7.949369 7.392690 8.220150 0.965628 0.000000 0.965101 5.683002 7.757322 5.316131 5.819989 4.856253 4.882852 5.367901 4.061637 6.085031 6.775765 6.881406 7.105854 3.225975 3.588928 5.665821 6.873652 6.866089 6.023433 5.703160 5.573320 5.286519 5.039908 4.270728 7.017477 7.406576 6.930260 8.337981 7.152845 7.721071 6.318226 4.832410 5.036014 4.766011 5.321034 5.507375 4.435855 7.084623 6.444151 6.991100 3.183413 3.555048 0.000000 3.215326 4.168732 4.285517 1.727919 2.144602 6.666045 7.203765 2.297584 5.782901 3.900524 4.596022 3.538426 3.962862 4.192382 3.888308 2.973435 5.550183 5.937542 4.909073 6.544509 6.662172 6.550540 2.981321 2.142234 5.166089 4.814441 4.400946 5.688951 8.021362 8.463223 7.494085 4.220639 4.992357 3.647689 5.040378 5.608401 4.566510 6.689745 6.115189 7.083901 0.990895 1.559564 3.850140 0.000000 0.984405 4.665689 6.336461 3.780695 4.298138 5.312303 5.598734 3.912661 4.414191 4.878520 5.589057 5.479424 5.741081 3.059893 3.171949 4.440571 6.069868 6.189581 5.270584 5.799530 5.797572 5.540561 3.981221 3.118905 6.025173 6.174683 5.684869 7.103082 7.229740 7.774053 6.512919 4.215772 4.689186 3.970091 4.747349 5.093409 3.972437 6.601749 5.945012 6.712510 1.768825 2.311413 1.549644 2.312702 0.000000 1.755318 3.867331 6.795319 4.619001 5.000088 3.357794 3.721902 4.318175 2.390408 4.464520 5.232616 5.838504 5.772207 0.985924 1.571733 4.873141 4.839672 4.679322 4.107062 4.501910 4.757267 3.994473 4.437219 3.936907 5.050378 5.637697 5.172224 6.527180 5.134180 5.752299 4.422066 3.236034 3.593453 3.534662 3.226551 3.585484 2.268161 4.805944 4.173002 4.752459 3.426170 4.249644 2.280925 3.676450 2.164817 0.000000 H31O15(1+) 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5136,3.0888,-2.1631;-.9723,-1.6568,-2.1087;-4.1514,-1.1168,2.3413;-3.6582,.1045,-.8724;-3.7071,-.1923,.0581;3.6451,1.489,-.2608;4.1858,2.1324,-.7351;-3.0342,-.5235,-1.2891;2.7736,1.4574,-.7219;-1.8961,-1.8666,-1.8315;-2.25,-2.4581,-2.5077;-3.4231,-.7957,1.7958;-2.8969,-1.5838,1.5416;1.1148,1.1073,-1.2;.7895,.9402,-.2863;-2.4865,.7437,2.0853;.5955,-1.9593,1.4384;1.2575,-2.2124,.6715;.5384,-.932,1.4736;2.7873,1.7076,2.3629;2.6984,2.631,2.6294;3.1833,1.7354,1.4649;-1.9435,1.558,2.0983;-2.1804,2.0165,1.2662;-.3196,-2.3057,1.1839;-1.7823,-2.7448,.7267;-1.8543,-2.5315,-.2377;-1.9488,-3.6922,.8155;4.4779,-1.1337,-.0787;4.7812,-1.26,.8291;4.2301,-.1842,-.1368;.4769,.5783,1.4255;1.2231,1.028,1.8864;-.3781,.9694,1.7413;.702,-1.2633,-2.396;.9819,-1.2431,-3.3196;.8486,-.349,-2.0402;2.1633,-2.5486,-.446;1.7218,-2.1493,-1.2286;3.0031,-2.0435,-.3236;-2.5986,2.5658,-.4495;-3.3185,3.2081,-.4903;-.1708,3.9673,-1.9579;-3.0044,1.6929,-.6846;-1.2876,2.9666,-1.5672;.5654,1.8474,-1.5501; 0.3265903 0.2223054 0.1963847 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= 516 RedAO= T EigKep= 1.40D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67353692026 -1147.67353692 1 1.143724341184e+03 -5.605912547395e+03 1.858306193229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT12259.300S Tue Nov 5 15:40:55 2024 -19.17007 -19.14321 -19.13465 -19.13366 -19.13307 -19.13305 -19.13062 -19.12876 -19.12714 -19.12609 -19.12604 -19.12522 -19.12208 -19.11765 -19.11742 -1.07546 -1.03613 -1.03285 -1.02822 -1.02587 -1.02221 -1.02003 -1.01778 -1.01421 -1.01107 -1.00948 -1.00337 -1.00289 -0.99644 -0.99532 -0.57298 -0.56894 -0.55460 -0.55304 -0.54823 -0.54313 -0.54230 -0.54079 -0.53926 -0.53623 -0.53426 -0.53315 -0.53177 -0.52851 -0.52707 -0.52335 -0.44950 -0.44525 -0.43638 -0.43121 -0.42454 -0.41835 -0.41301 -0.40906 -0.40214 -0.39886 -0.39306 -0.39024 -0.38368 -0.38092 -0.37121 -0.34495 -0.33646 -0.33517 -0.33376 -0.33150 -0.33126 -0.33094 -0.32844 -0.32701 -0.32465 -0.32349 -0.32171 -0.32133 -0.31892 -0.00497 0.01906 0.02912 0.03517 0.05443 0.06016 0.06145 0.06409 0.07954 0.08622 0.09082 0.09962 0.10298 0.10813 0.11213 0.11502 0.12027 0.12436 0.12772 0.13547 0.13712 0.14075 0.14536 0.15243 0.15694 0.15885 0.16410 0.17134 0.17209 0.17590 0.18206 0.18442 0.18621 0.19036 0.19383 0.19714 0.20638 0.20899 0.21088 0.21441 0.21691 0.22183 0.22534 0.22753 0.23437 0.23885 0.24385 0.24843 0.25021 0.25503 0.25876 0.25955 0.26138 0.26736 0.27244 0.27560 0.27746 0.28087 0.28364 0.28574 0.28711 0.29263 0.29526 0.29604 0.29807 0.30082 0.30601 0.30922 0.31149 0.31862 0.32445 0.33200 0.33566 0.34475 0.34966 0.35842 0.37935 0.38721 0.40003 0.40515 0.41446 0.43323 0.44954 0.45739 0.46093 0.46518 0.47074 0.47696 0.48271 0.50316 0.50643 0.50817 0.52262 0.53152 0.53930 0.54274 0.54983 0.55780 0.56625 0.57307 0.57477 0.58035 0.58732 0.59163 0.60064 0.61041 0.61587 0.62184 0.63301 0.63422 0.63930 0.64564 0.64925 0.65909 0.66394 0.67163 0.67541 0.69185 0.70416 0.71454 0.72505 0.73713 0.93679 0.94619 0.94975 0.96210 0.96932 0.97622 0.98102 0.98886 0.99649 0.99778 1.00289 1.00627 1.01417 1.01861 1.02564 1.03030 1.03627 1.04033 1.05102 1.05782 1.06233 1.06485 1.06733 1.07607 1.08169 1.08369 1.09116 1.09424 1.10164 1.10399 1.10577 1.11313 1.11608 1.11846 1.12903 1.13400 1.14082 1.14551 1.15526 1.15885 1.16232 1.17790 1.18780 1.19059 1.20727 1.21581 1.23007 1.24500 1.25128 1.26046 1.27133 1.27534 1.28429 1.29012 1.29864 1.30162 1.31168 1.32088 1.32444 1.32782 1.33628 1.34252 1.34806 1.36009 1.36303 1.36654 1.37396 1.38515 1.38719 1.39293 1.40446 1.41451 1.42714 1.43383 1.43578 1.44330 1.45948 1.46363 1.47532 1.47898 1.48642 1.50322 1.50863 1.51440 1.53301 1.55381 1.56045 1.57014 1.57778 1.58457 1.59137 1.59395 1.60090 1.60357 1.61319 1.62479 1.62674 1.63899 1.64395 1.65229 1.65742 1.66376 1.66912 1.69107 1.69625 1.70593 1.70923 1.72046 1.73200 1.75091 1.77357 1.77598 1.78329 1.79502 1.80082 1.82465 1.83808 1.85096 1.86309 1.89167 1.95665 2.02157 2.02275 2.03023 2.03099 2.03751 2.03910 2.04544 2.04732 2.05184 2.17651 2.20306 2.23530 2.25793 2.26810 2.28027 2.28947 2.29876 2.30049 2.31331 2.33978 2.34313 2.34611 2.36091 2.37059 2.37939 2.40405 2.42626 2.44633 2.44965 2.45655 2.48150 2.49151 2.55332 2.56441 2.58600 2.59290 2.60426 2.60654 2.61975 2.62234 2.63415 2.68211 2.69040 2.70365 2.71314 2.71848 2.72326 2.73052 2.74372 2.75567 2.76657 2.78018 2.79408 2.80215 2.81152 2.82405 2.83795 2.84629 2.84900 2.87620 2.89010 2.91344 2.92067 3.06583 3.07185 3.08184 3.09011 3.09289 3.09851 3.09988 3.10575 3.10860 3.11042 3.11366 3.12432 3.12866 3.13242 3.13677 3.13804 3.14350 3.14621 3.15513 3.15796 3.16150 3.17102 3.17584 3.18346 3.19132 3.19820 3.20513 3.24141 3.27816 3.28516 3.29398 3.29560 3.30089 3.30616 3.31087 3.31545 3.31979 3.32282 3.33338 3.33427 3.33833 3.35178 3.36908 3.37205 3.53553 3.67741 3.69014 3.69363 3.70731 3.70857 3.71595 3.71755 3.72970 3.73416 3.74325 3.74802 3.75539 3.77091 3.79763 3.88425 3.89811 3.90313 3.90594 3.91193 3.91955 3.92330 3.92921 3.93110 3.93673 3.93796 3.94248 3.94799 3.96109 3.98101 4.00112 4.98038 5.00491 5.00713 5.01097 5.01271 5.02468 5.03356 5.03622 5.04296 5.05280 5.07143 5.08814 5.09165 5.15175 5.17796 5.37297 5.39045 5.40149 5.40618 5.41578 5.43125 5.44639 5.45554 5.46412 5.47228 5.48434 5.49936 5.51987 5.52922 5.64389 5.65270 5.65641 5.65936 5.66277 5.67165 5.67216 5.68028 5.68340 5.71548 5.72586 5.74341 5.75372 5.75561 5.77526 5.80247 49.87096 49.88293 49.88867 49.89996 49.90343 49.91353 49.91380 49.92111 49.92972 49.93113 49.93459 49.95050 49.95852 49.96519 49.98908 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.748733 0.421884 0.362528 -0.765334 0.372574 -0.730343 0.344591 0.408061 0.389476 -0.764293 0.342777 -0.754189 0.390856 -0.863878 0.411750 0.385863 -0.678684 0.499742 0.495255 -0.728699 0.318990 0.405304 -0.758459 0.383864 0.492919 -0.736651 0.428287 0.353943 -0.727974 0.309965 0.412739 -0.883268 0.452567 0.463377 -0.745057 0.345708 0.423610 -0.786752 0.384465 0.442590 -0.772212 0.334395 0.317186 0.433012 0.424500 0.491747 1.00000 -2.5521 -0.8713 -2.0220 3.3706 -71.2558 -53.1933 -91.8235 33.6216 -6.2801 -0.9848 0.8351 18.8975 -19.7326 33.6216 -6.2801 -0.9848 -26.0947 54.6144 -61.8179 -63.7940 41.5323 55.5166 -3.4559 -57.9739 -7.2930 3.5236 -3458.1820 -1450.5176 -1392.1028 311.0547 -138.5649 314.5456 -70.2409 -89.2120 138.8246 -629.7406 -777.5170 -519.9952 -156.0527 69.3390 155.7390 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF220 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6735369 RMSD=6.639e-09 Dipole=-1.1211647,0.5617649,0.4312191 Quadrupole=0.9462376,3.3658222,-4.3120597,-19.1383626,17.6872699,-12.6158947 PG=C01 [X(H31O15)] 0 -0.6914770024 -1.8086667668 3.2835936877 0 -1.3256600323 2.3239847745 0.9915680252 0 -3.8053957265 -0.4921860075 -3.0234863487 0 -3.7329260742 -0.0689910507 0.423020943 0 -3.6588880037 -0.2323430988 -0.5383334221 0 3.6312710803 -0.829985237 1.3269931153 0 4.1230399225 -1.1302732602 2.1011312047 0 -3.201083442 0.7393931825 0.5678157175 0 2.7018606905 -0.6819019692 1.6223827898 0 -2.207360633 2.2904272631 0.5492239844 0 -2.6783078709 3.0844853871 0.8318613918 0 -3.1512790463 -0.4556174218 -2.3150568975 0 -2.6989535532 0.4111287059 -2.3979418648 0 0.9788371714 -0.3239058015 1.6990091354 0 0.7824170828 -0.6225210506 0.7820665162 0 -2.1223012571 -1.8551363716 -1.7552908759 0 0.724251998 1.1453595554 -2.097206181 0 1.2581693821 1.7840844948 -1.4666909047 0 0.7136725911 0.2136664434 -1.6595016544 0 3.1703912466 -2.2986257151 -0.9747342067 0 3.1576639456 -3.2463011524 -0.7921314526 0 3.4334981796 -1.8764829535 -0.1282509302 0 -1.5512225103 -2.5271607152 -1.3307172432 0 -1.8873177694 -2.5807134001 -0.4125577519 0 -0.2310230802 1.4744871075 -2.1339481442 0 -1.7606222063 1.9217992912 -2.095245957 0 -1.9624568287 2.1620935435 -1.1560068813 0 -1.950061459 2.7039011778 -2.6296337064 0 4.376921136 1.4954844295 0.0457488136 0 4.8026931165 1.227266111 -0.7780526095 0 4.1611711984 0.655502262 0.5085735387 0 0.7059109271 -1.1087189453 -0.9257055569 0 1.528093333 -1.6398541465 -1.0414319032 0 -0.0783507404 -1.6849940115 -1.1167187096 0 0.3039986898 2.2756044279 1.6101073685 0 0.4483111323 2.7042768705 2.4629773539 0 0.5366269374 1.3195215888 1.7358827298 0 1.979162265 2.6799004585 -0.5393817639 0 1.4455841036 2.6355978097 0.2853776823 0 2.8472539351 2.2624089852 -0.3213358876 0 -2.5265682013 -2.3331048327 1.3050437762 0 -3.2187302281 -2.9567415639 1.5588672914 0 -0.2880578787 -2.6449322623 3.5469069605 0 -2.9963321206 -1.4946483724 1.0638284622 0 -1.3756093752 -2.0488458043 2.6177627498 0 0.4145245471 -0.8768156493 2.2888291133 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6915,-1.8087,3.2836;-1.3257,2.324,.9916;-3.8054,-.4922,-3.0235;-3.7329,-.069,.423;-3.6589,-.2323,-.5383;3.6313,-.83,1.327;4.123,-1.1303,2.1011;-3.2011,.7394,.5678;2.7019,-.6819,1.6224;-2.2074,2.2904,.5492;-2.6783,3.0845,.8319;-3.1513,-.4556,-2.3151;-2.699,.4111,-2.3979;.9788,-.3239,1.699;.7824,-.6225,.7821;-2.1223,-1.8551,-1.7553;.7243,1.1454,-2.0972;1.2582,1.7841,-1.4667;.7137,.2137,-1.6595;3.1704,-2.2986,-.9747;3.1577,-3.2463,-.7921;3.4335,-1.8765,-.1283;-1.5512,-2.5272,-1.3307;-1.8873,-2.5807,-.4126;-.231,1.4745,-2.1339;-1.7606,1.9218,-2.0952;-1.9625,2.1621,-1.156;-1.9501,2.7039,-2.6296;4.3769,1.4955,.0457;4.8027,1.2273,-.7781;4.1612,.6555,.5086;.7059,-1.1087,-.9257;1.5281,-1.6399,-1.0414;-.0784,-1.685,-1.1167;.304,2.2756,1.6101;.4483,2.7043,2.463;.5366,1.3195,1.7359;1.9792,2.6799,-.5394;1.4456,2.6356,.2854;2.8473,2.2624,-.3213;-2.5266,-2.3331,1.305;-3.2187,-2.9567,1.5589;-.2881,-2.6449,3.5469;-2.9963,-1.4946,1.0638;-1.3756,-2.0488,2.6178;.4145,-.8768,2.2888; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF220/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OH3O CONF220 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 954 A 864 A 864 1211 954 75 75 1456.2390447637 46 46 46 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=141 Grimme-D3(BJ) -0.0476242657 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.768058 0.000000 7.156037 5.495504 0.000000 4.523247 3.441585 3.473148 0.000000 5.088954 3.784093 2.502992 0.977941 0.000000 4.844817 5.884828 8.622343 7.458396 7.548711 0.000000 5.003799 6.546095 9.461974 8.102998 8.266284 0.965038 0.000000 4.490677 2.491528 3.844403 0.978421 1.541889 7.051267 7.712943 0.000000 3.942583 5.064998 7.997780 6.574238 6.732750 0.986401 1.565244 6.162543 0.000000 5.155313 0.987011 4.802178 2.812496 3.107102 6.665697 7.360950 1.842156 5.838396 0.000000 5.822493 1.559976 5.378347 3.350192 3.720258 7.441708 8.101455 2.417121 6.614893 0.965507 0.000000 6.263087 4.689653 0.964924 2.825750 1.861253 7.707637 8.536603 3.121135 7.057895 4.078707 4.760160 0.000000 6.421628 4.127194 1.559326 3.042605 2.189446 7.448976 8.316079 3.025824 6.821035 3.529761 4.192719 0.981181 0.000000 2.739594 3.580853 6.724520 4.888133 5.150008 2.725788 3.270771 4.458917 1.761489 4.278855 5.073833 5.760897 5.554406 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6.802165 6.947335 3.363751 2.408438 6.496081 6.267279 5.928848 7.155134 8.933407 9.344001 8.283379 4.999110 5.570286 4.317185 6.307907 6.805273 5.693897 7.949369 7.392690 8.220150 0.965628 0.000000 0.965101 5.683002 7.757322 5.316131 5.819989 4.856253 4.882852 5.367901 4.061637 6.085031 6.775765 6.881406 7.105854 3.225975 3.588928 5.665821 6.873652 6.866089 6.023433 5.703160 5.573320 5.286519 5.039908 4.270728 7.017477 7.406576 6.930260 8.337981 7.152845 7.721071 6.318226 4.832410 5.036014 4.766011 5.321034 5.507375 4.435855 7.084623 6.444151 6.991100 3.183413 3.555048 0.000000 3.215326 4.168732 4.285517 1.727919 2.144602 6.666045 7.203765 2.297584 5.782901 3.900524 4.596022 3.538426 3.962862 4.192382 3.888308 2.973435 5.550183 5.937542 4.909073 6.544509 6.662172 6.550540 2.981321 2.142234 5.166089 4.814441 4.400946 5.688951 8.021362 8.463223 7.494085 4.220639 4.992357 3.647689 5.040378 5.608401 4.566510 6.689745 6.115189 7.083901 0.990895 1.559564 3.850140 0.000000 0.984405 4.665689 6.336461 3.780695 4.298138 5.312303 5.598734 3.912661 4.414191 4.878520 5.589057 5.479424 5.741081 3.059893 3.171949 4.440571 6.069868 6.189581 5.270584 5.799530 5.797572 5.540561 3.981221 3.118905 6.025173 6.174683 5.684869 7.103082 7.229740 7.774053 6.512919 4.215772 4.689186 3.970091 4.747349 5.093409 3.972437 6.601749 5.945012 6.712510 1.768825 2.311413 1.549644 2.312702 0.000000 1.755318 3.867331 6.795319 4.619001 5.000088 3.357794 3.721902 4.318175 2.390408 4.464520 5.232616 5.838504 5.772207 0.985924 1.571733 4.873141 4.839672 4.679322 4.107062 4.501910 4.757267 3.994473 4.437219 3.936907 5.050378 5.637697 5.172224 6.527180 5.134180 5.752299 4.422066 3.236034 3.593453 3.534662 3.226551 3.585484 2.268161 4.805944 4.173002 4.752459 3.426170 4.249644 2.280925 3.676450 2.164817 0.000000 H31O15(1+) 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5136,3.0888,-2.1631;-.9723,-1.6568,-2.1087;-4.1514,-1.1168,2.3413;-3.6582,.1045,-.8724;-3.7071,-.1923,.0581;3.6451,1.489,-.2608;4.1858,2.1324,-.7351;-3.0342,-.5235,-1.2891;2.7736,1.4574,-.7219;-1.8961,-1.8666,-1.8315;-2.25,-2.4581,-2.5077;-3.4231,-.7957,1.7958;-2.8969,-1.5838,1.5416;1.1148,1.1073,-1.2;.7895,.9402,-.2863;-2.4865,.7437,2.0853;.5955,-1.9593,1.4384;1.2575,-2.2124,.6715;.5384,-.932,1.4736;2.7873,1.7076,2.3629;2.6984,2.631,2.6294;3.1833,1.7354,1.4649;-1.9435,1.558,2.0983;-2.1804,2.0165,1.2662;-.3196,-2.3057,1.1839;-1.7823,-2.7448,.7267;-1.8543,-2.5315,-.2377;-1.9488,-3.6922,.8155;4.4779,-1.1337,-.0787;4.7812,-1.26,.8291;4.2301,-.1842,-.1368;.4769,.5783,1.4255;1.2231,1.028,1.8864;-.3781,.9694,1.7413;.702,-1.2633,-2.396;.9819,-1.2431,-3.3196;.8486,-.349,-2.0402;2.1633,-2.5486,-.446;1.7218,-2.1493,-1.2286;3.0031,-2.0435,-.3236;-2.5986,2.5658,-.4495;-3.3185,3.2081,-.4903;-.1708,3.9673,-1.9579;-3.0044,1.6929,-.6846;-1.2876,2.9666,-1.5672;.5654,1.8474,-1.5501; 0.3265903 0.2223054 0.1963847 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= 864 RedAO= T EigKep= 8.44D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 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= 937 933 936 936 937 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68564218449 -1147.71312242782 -0.027480243329 -1147.71322028527 -0.000097857450 -1147.71323826367 -0.000017978399 -1147.71324762715 -0.000009363482 -1147.71324770158 -0.000000074432 -1147.71324773647 -0.000000034887 -1147.71324773655 -0.000000000075 -1147.71324773674 -0.000000000194 -1147.71324774 9 1.143626413166e+03 -5.606134901491e+03 1.858586764525e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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. PT4030.200S Tue Nov 5 15:49:24 2024 -19.16981 -19.14299 -19.13449 -19.13347 -19.13292 -19.13284 -19.13029 -19.12849 -19.12702 -19.12597 -19.12592 -19.12508 -19.12192 -19.11767 -19.11745 -1.07468 -1.03542 -1.03208 -1.02744 -1.02503 -1.02139 -1.01922 -1.01698 -1.01337 -1.01015 -1.00854 -1.00247 -1.00196 -0.99553 -0.99445 -0.57212 -0.56810 -0.55375 -0.55214 -0.54734 -0.54224 -0.54143 -0.53987 -0.53833 -0.53528 -0.53330 -0.53215 -0.53076 -0.52765 -0.52620 -0.52244 -0.44947 -0.44531 -0.43643 -0.43128 -0.42458 -0.41844 -0.41317 -0.40913 -0.40241 -0.39907 -0.39320 -0.39038 -0.38384 -0.38112 -0.37143 -0.34516 -0.33668 -0.33539 -0.33403 -0.33171 -0.33158 -0.33113 -0.32865 -0.32725 -0.32500 -0.32371 -0.32189 -0.32165 -0.31920 -0.00596 0.01769 0.02763 0.03356 0.05291 0.05841 0.05998 0.06218 0.07792 0.08454 0.08941 0.09814 0.10152 0.10701 0.11082 0.11394 0.11911 0.12320 0.12638 0.13399 0.13589 0.13942 0.14382 0.15060 0.15525 0.15727 0.16213 0.16876 0.16983 0.17390 0.17962 0.18164 0.18371 0.18754 0.19147 0.19490 0.20363 0.20585 0.20761 0.21019 0.21274 0.21671 0.22258 0.22447 0.23108 0.23599 0.23995 0.24443 0.24688 0.25116 0.25414 0.25681 0.25739 0.26322 0.26939 0.27162 0.27427 0.27641 0.27852 0.28044 0.28238 0.28828 0.28941 0.29273 0.29452 0.29595 0.30045 0.30431 0.30693 0.31245 0.31907 0.32332 0.32564 0.33474 0.33774 0.34437 0.36312 0.37569 0.38618 0.39294 0.40093 0.41989 0.42810 0.43786 0.44468 0.45281 0.45592 0.45920 0.46594 0.46915 0.47837 0.48384 0.48829 0.49545 0.50140 0.50993 0.51561 0.51989 0.52383 0.52793 0.53048 0.53588 0.54198 0.54747 0.54998 0.55396 0.55766 0.55880 0.56390 0.56897 0.57614 0.58213 0.58550 0.58951 0.59482 0.60090 0.61331 0.61587 0.61765 0.62818 0.63873 0.64223 0.64836 0.65281 0.65840 0.66828 0.67458 0.68353 0.68794 0.69374 0.69695 0.70207 0.70753 0.71007 0.72286 0.73027 0.73498 0.74476 0.75700 0.76387 0.76511 0.77501 0.77868 0.78927 0.79641 0.80223 0.81466 0.81664 0.82189 0.82255 0.82991 0.83668 0.83884 0.84315 0.85071 0.85593 0.85984 0.86441 0.86958 0.87092 0.87715 0.88356 0.88510 0.88881 0.89235 0.90027 0.90574 0.91002 0.91667 0.91952 0.92558 0.92630 0.93074 0.93525 0.94015 0.94256 0.95313 0.95672 0.95817 0.96254 0.97017 0.97358 0.98066 0.98507 0.98585 0.99348 0.99490 0.99979 1.00774 1.00973 1.01251 1.01947 1.02028 1.02473 1.02581 1.03035 1.03646 1.03786 1.04944 1.05201 1.05893 1.06370 1.06798 1.07120 1.07207 1.07863 1.08645 1.09036 1.09553 1.10044 1.10239 1.11043 1.11299 1.11919 1.12313 1.12358 1.12760 1.13289 1.13976 1.14339 1.14701 1.15083 1.16090 1.16311 1.16853 1.17295 1.18247 1.19310 1.19708 1.20075 1.20391 1.20702 1.22137 1.23151 1.23757 1.23846 1.24259 1.24512 1.25149 1.26112 1.26688 1.27409 1.28159 1.29011 1.29457 1.29737 1.30472 1.30743 1.31767 1.32585 1.32927 1.34345 1.34476 1.35603 1.35776 1.36334 1.37651 1.38178 1.38941 1.39212 1.40432 1.41027 1.41453 1.42326 1.43047 1.44000 1.44342 1.45341 1.46542 1.47292 1.48409 1.49189 1.49805 1.50227 1.51901 1.52942 1.53312 1.53908 1.54328 1.55040 1.55476 1.56324 1.56518 1.57437 1.58340 1.59069 1.59787 1.60091 1.60943 1.61615 1.62166 1.62305 1.64103 1.64351 1.64939 1.65997 1.67566 1.68986 1.69788 1.70786 1.71150 1.72035 1.73131 1.73521 1.74914 1.75504 1.77523 1.78492 1.81233 1.82119 1.82356 1.83730 1.84427 1.86124 1.86795 1.90523 1.91458 1.92110 1.93316 1.95901 1.97224 1.99061 2.00903 2.02225 2.05872 2.06240 2.08980 2.11022 2.11988 2.13972 2.16145 2.18673 2.21310 2.21546 2.23437 2.24382 2.24775 2.25897 2.27483 2.28142 2.29642 2.30583 2.31627 2.32614 2.35047 2.36230 2.37824 2.39008 2.40864 2.42730 2.69934 2.71701 2.74180 2.74562 2.75635 2.76043 2.77222 2.77446 2.77825 2.78777 2.79834 2.80358 2.81576 2.82048 2.82282 2.84200 2.84984 2.86696 2.86968 2.90184 2.91950 2.92653 2.93319 2.94655 2.94966 2.99202 3.00511 3.00723 3.02743 3.04850 3.09039 3.11554 3.13228 3.14025 3.14611 3.15881 3.16562 3.16883 3.17837 3.18589 3.19721 3.20140 3.21789 3.22625 3.23673 3.25248 3.25838 3.26854 3.27554 3.27946 3.28744 3.29965 3.31050 3.31781 3.32104 3.33108 3.33798 3.33905 3.34519 3.35439 3.36761 3.36857 3.37828 3.38376 3.39479 3.39729 3.39945 3.40381 3.40801 3.41665 3.42213 3.42556 3.42992 3.43553 3.44220 3.44818 3.45622 3.46203 3.46955 3.47429 3.48394 3.49209 3.49535 3.50156 3.51475 3.52088 3.52259 3.52703 3.53785 3.54239 3.55692 3.56112 3.56899 3.57458 3.58386 3.58795 3.60051 3.60330 3.61072 3.62169 3.63190 3.63692 3.63839 3.64544 3.66524 3.69255 3.75912 3.79938 3.80718 3.83067 3.84760 3.85557 3.86811 3.87681 3.91369 3.93999 3.94585 3.95354 3.95910 3.98359 4.01541 4.02086 4.02590 4.03152 4.03719 4.04463 4.04844 4.05417 4.06414 4.07058 4.08573 4.10759 4.12173 4.12924 4.13639 4.14373 4.15761 4.16519 4.17365 4.17865 4.18225 4.20040 4.21089 4.21504 4.22932 4.23720 4.24276 4.25206 4.28054 4.28193 4.29979 4.31373 4.32565 4.32842 4.34022 4.35381 4.36130 4.36806 4.38680 4.39000 4.39729 4.40403 4.41891 4.42678 4.44099 4.46199 4.48615 4.51200 4.63060 4.63253 4.63754 4.64476 4.64968 4.65572 4.65603 4.66278 4.67161 4.67922 4.74348 4.75702 4.76251 4.77190 4.78292 4.83766 4.83890 4.84505 4.85334 4.86223 4.87245 4.88148 4.88701 4.89142 4.89438 4.90534 4.91122 4.92091 4.93472 4.94308 4.96653 5.03131 5.04999 5.06088 5.06505 5.06955 5.08041 5.10236 5.12475 5.14481 5.15360 5.15969 5.16049 5.17007 5.17658 5.18099 5.19396 5.20706 5.21319 5.21826 5.22641 5.23238 5.25006 5.26382 5.26677 5.27509 5.27781 5.28589 5.29132 5.29617 5.30019 5.30684 5.31014 5.32251 5.32932 5.33456 5.34180 5.34436 5.34953 5.36072 5.36410 5.37050 5.37596 5.38247 5.39004 5.39529 5.39989 5.40583 5.41414 5.41894 5.42171 5.42341 5.43169 5.44414 5.44718 5.44981 5.45302 5.45519 5.46103 5.46596 5.46832 5.47459 5.48078 5.49268 5.49908 5.50433 5.51998 5.54279 5.55004 5.55593 5.56002 5.56642 5.56919 5.57321 5.57799 5.57970 5.58452 5.58726 5.58873 5.59075 5.59599 5.59998 5.60117 5.60579 5.60891 5.61876 5.62897 5.63417 5.64961 5.65167 5.66195 5.67443 5.68598 5.69718 5.70335 5.71256 5.71908 5.72856 5.74233 5.75047 5.75865 5.77222 5.77893 5.78164 5.78795 5.78914 5.79703 5.82648 5.84538 5.87713 5.89107 5.90006 5.92129 5.93105 5.96267 5.97035 5.97581 5.99140 5.99844 6.01123 6.72865 6.79304 6.93426 6.93636 6.94651 6.95633 6.96066 6.96106 6.96884 6.98742 6.99021 6.99512 6.99915 7.00311 7.00429 7.00889 7.01398 7.01482 7.02144 7.03407 7.04227 7.05741 7.06878 7.08276 7.09697 7.10949 7.11696 7.12129 7.14763 7.16553 7.20386 14.36493 14.37295 14.38298 14.38425 14.38798 14.39196 14.39272 14.39460 14.39678 14.39743 14.39856 14.40507 14.40787 14.40850 14.41126 14.41214 14.41624 14.42299 14.42413 14.43052 14.43259 14.43686 14.43916 14.44456 14.44625 14.45060 14.45366 14.46065 14.46190 14.46762 14.46977 14.47304 14.48068 14.48559 14.48718 14.49262 14.50300 14.50572 14.50998 14.51532 14.51900 14.52468 14.54132 14.55130 14.56420 14.66370 14.66750 14.67071 14.67682 14.67758 14.67827 14.68471 14.68732 14.69099 14.69133 14.69853 14.70415 14.71789 14.73240 14.84167 14.89449 15.02523 15.03668 15.04206 15.04581 15.04934 15.05366 15.05878 15.06071 15.06607 15.06652 15.07013 15.07080 15.08080 15.08599 50.00684 50.00836 50.01436 50.01608 50.02593 50.02889 50.03534 50.04542 50.05681 50.05956 50.07285 50.08222 50.09238 50.11525 50.15092 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.816328 0.492702 0.312875 -0.883221 0.422585 -0.758015 0.305564 0.454477 0.470576 -0.803133 0.302662 -0.744446 0.437551 -1.025807 0.522325 0.418382 -0.957054 0.658357 0.664020 -0.775807 0.288518 0.465918 -0.860628 0.430248 0.604863 -0.798191 0.508311 0.309324 -0.790746 0.291547 0.482001 -0.982080 0.478861 0.517850 -0.822204 0.305130 0.537045 -0.942539 0.447889 0.505163 -0.833382 0.296215 0.294024 0.533001 0.508576 0.527019 1.00000 -2.4194 -1.0666 -1.9184 3.2667 -70.5009 -53.0268 -90.3119 32.4199 -6.1563 -1.0493 0.7789 18.2531 -19.0320 32.4199 -6.1563 -1.0493 -24.7571 50.7127 -59.6686 -61.7246 39.3400 53.8745 -3.2529 -56.3085 -6.8707 3.2003 -3430.1554 -1448.6358 -1375.2462 296.4346 -137.3895 303.8620 -69.5247 -85.5779 136.8728 -629.3074 -769.5916 -514.4643 -153.0798 65.6397 152.4917 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF220 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7132477 RMSD=3.216e-09 Dipole=-1.0666897,0.6166696,0.3655883 Quadrupole=0.8710605,3.2100994,-4.0811598,-18.4136357,17.1153794,-12.2078624 PG=C01 [X(H31O15)] 0 -0.6914770024 -1.8086667668 3.2835936877 0 -1.3256600323 2.3239847745 0.9915680252 0 -3.8053957265 -0.4921860075 -3.0234863487 0 -3.7329260742 -0.0689910507 0.423020943 0 -3.6588880037 -0.2323430988 -0.5383334221 0 3.6312710803 -0.829985237 1.3269931153 0 4.1230399225 -1.1302732602 2.1011312047 0 -3.201083442 0.7393931825 0.5678157175 0 2.7018606905 -0.6819019692 1.6223827898 0 -2.207360633 2.2904272631 0.5492239844 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-1.6849940115 -1.1167187096 0 0.3039986898 2.2756044279 1.6101073685 0 0.4483111323 2.7042768705 2.4629773539 0 0.5366269374 1.3195215888 1.7358827298 0 1.979162265 2.6799004585 -0.5393817639 0 1.4455841036 2.6355978097 0.2853776823 0 2.8472539351 2.2624089852 -0.3213358876 0 -2.5265682013 -2.3331048327 1.3050437762 0 -3.2187302281 -2.9567415639 1.5588672914 0 -0.2880578787 -2.6449322623 3.5469069605 0 -2.9963321206 -1.4946483724 1.0638284622 0 -1.3756093752 -2.0488458043 2.6177627498 0 0.4145245471 -0.8768156493 2.2888291133