Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua-BF3/ CONF90 water EM64L-G16RevC.01 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 91 91 598 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(BF3H30O15)] C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 307.7972096 0 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1921,-1.8053,-1.3571;.2987,-.8648,-2.2989;-1.3882,-2.3449,-1.8264;.7641,-2.8533,-1.2765;-.4089,-1.1997,-.061;.6072,3.5911,-3.7481;-1.5571,2.0288,1.4762;.1925,4.9225,-.9304;.0571,4.6157,-1.8543;-2.746,-.376,.6239;-3.191,-.0504,-.2359;-.5444,5.5193,-.765;-2.5368,.4664,1.2604;-.2574,3.873,-3.4344;-.6788,3.05,-3.1151;-2.1484,1.5145,2.0727;-1.556,1.076,2.7405;2.0656,.267,3.1015;2.8346,.6836,3.5017;2.2523,-.7061,3.0735;3.3873,-.0825,-1.1062;2.8879,-.2175,-1.9181;3.4257,-.971,-.7004;-3.7078,.4174,-1.6099;-3.7534,-.3824,-2.1459;-2.9028,.8885,-1.9334;2.3334,-2.3836,2.8674;2.6715,-2.4779,1.9582;1.3741,-2.5436,2.782;-.6486,.1348,3.7959;-.7457,-.763,3.4346;.2978,.3249,3.6605;-.4301,-2.4172,2.479;-1.0137,-3.1822,2.5029;-.4433,-2.1055,1.5543;3.144,-2.5454,.1701;3.7414,-3.2586,-.0788;2.308,-2.7481,-.2791;-1.3707,1.6176,-2.2465;-1.1054,1.9236,-1.3421;-.7941,.8612,-2.4205;-.5527,2.547,.1457;-.2454,3.441,-.1331;.2481,1.9906,.2756;1.3697,.7214,.5362;1.6879,.6067,1.4602;.2561,-.501,.1697;2.1321,.5221,-.0536;-1.8374,-.7319,.3423; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372169/Gau-298847.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372169/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF90/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 15-agua-BF3/ CONF90 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 1 1 4 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 15 16 17 18 18 18 18 20 21 21 21 23 24 24 26 27 27 28 29 30 30 31 33 33 36 36 39 39 40 42 42 44 45 45 45 2 3 4 5 38 35 47 49 14 16 42 9 12 43 14 11 13 49 24 16 15 39 17 30 19 20 32 46 27 22 23 48 36 25 26 39 28 29 36 33 31 32 33 34 35 37 38 40 41 42 43 44 45 46 47 48 1.4185 1.3936 1.421 1.4469 1.841 1.8522 0.9918 1.5563 0.962 0.9849 1.7458 0.9828 0.9626 1.7385 1.7741 1.0213 1.0764 1.0157 1.5408 1.3817 0.9781 1.8125 0.9946 1.6802 0.9618 0.9912 1.8551 1.7181 1.6921 0.9627 0.9775 1.7462 1.821 0.9639 0.9872 1.7254 0.9747 0.9763 1.8506 1.8338 0.9726 0.9747 1.9363 0.9624 0.9759 0.9631 0.9704 0.9909 0.9669 1.7051 0.9856 0.9837 1.7138 0.9839 1.6937 0.9843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 3 3 4 1 1 1 1 35 35 47 16 9 9 12 11 11 13 6 6 9 7 7 13 19 19 19 20 20 32 22 22 23 11 11 25 20 20 28 17 17 31 30 18 29 29 29 31 31 34 23 23 23 28 28 37 15 15 15 26 26 40 7 7 7 40 40 43 44 44 44 46 46 47 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 31 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 38 35 47 49 47 49 49 42 12 43 43 13 49 49 9 15 15 13 17 17 20 32 46 32 46 46 23 48 48 25 26 26 28 29 29 31 32 32 33 30 31 34 35 34 35 35 28 37 38 37 38 38 26 40 41 40 41 41 40 43 44 43 44 44 46 47 48 47 48 48 109.2722 107.091 111.6619 108.1226 109.577 111.0171 123.5654 125.4037 113.7469 119.7012 98.8671 84.489 110.0815 164.1578 104.4603 97.4981 104.8759 109.4546 105.5529 105.3232 104.7044 104.3013 97.9268 102.0557 106.2164 103.1621 106.6417 128.5367 119.1875 102.6262 102.0392 94.1393 104.0673 100.6047 95.3172 105.0597 99.4205 104.6113 103.074 97.2401 104.0848 103.289 109.1388 103.0163 162.879 163.9577 97.9119 122.5268 101.0607 124.6097 101.1005 105.6158 118.0267 114.8842 95.314 115.7894 103.5878 105.0663 139.4591 95.2353 107.7171 101.6872 103.3912 104.2469 111.7144 131.6157 101.5267 100.718 99.9245 107.2521 116.1522 94.0843 124.4531 109.3714 106.7838 103.5002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A114 8 10 10 14 16 18 21 24 27 27 5 4 39 8 42 18 5 21 5 8 10 10 14 16 18 21 24 27 27 5 4 39 8 42 18 5 21 5 9 11 13 15 17 20 23 26 28 29 35 38 40 43 44 46 47 48 49 9 11 13 15 17 20 23 26 28 29 35 38 40 43 44 46 47 48 49 14 24 16 39 30 27 36 39 36 33 33 36 42 42 45 45 45 45 10 14 24 16 39 30 27 36 39 36 33 33 36 42 42 45 45 45 45 10 1 1 6 21 1 1 1 1 5 2 16 7 1 15 3 7 2 1 6 1 1 6 21 1 1 1 1 5 2 16 7 1 15 3 7 2 1 6 -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 -2 173.3014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8577 178.1589 176.2109 175.0673 171.2765 170.3684 173.4504 173.5527 171.3386 171.2262 175.3469 182.4736 168.9494 168.5693 176.252 179.199 172.3757 178.1481 177.5219 182.113 184.82 170.6435 186.2516 184.3415 187.2376 187.6338 178.6933 191.6648 186.5201 189.0965 175.332 181.2617 187.7485 186.9438 178.6137 175.4943 182.8842 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 35 35 47 47 1 1 1 47 47 47 49 49 49 1 1 1 35 35 35 49 49 49 42 42 16 16 16 12 12 43 43 9 9 9 12 12 12 11 11 49 49 13 13 49 49 6 6 6 9 9 9 7 7 13 13 19 19 32 32 46 46 19 20 46 19 19 19 20 20 20 32 32 32 22 22 22 48 48 48 22 22 22 23 23 23 11 11 11 25 25 25 20 20 20 28 28 28 20 20 20 29 29 29 17 32 17 31 30 30 30 15 15 15 26 26 26 41 41 41 7 7 7 40 40 40 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 31 31 31 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 4 4 4 5 5 5 5 5 5 5 5 5 36 36 36 10 10 10 10 10 10 33 33 33 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 16 16 42 42 42 14 14 14 14 42 42 42 42 42 42 16 16 16 16 24 24 24 24 39 39 39 39 39 39 30 30 30 30 27 27 27 27 27 27 32 32 32 45 45 45 45 45 45 45 45 45 36 36 36 36 36 36 45 45 45 45 45 45 39 39 39 39 39 39 33 33 33 33 33 33 36 36 36 36 36 36 31 31 32 32 33 33 33 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 38 38 38 35 47 49 35 47 49 35 47 49 23 28 37 11 13 11 13 11 13 29 31 34 29 31 34 29 31 34 44 46 48 44 46 48 44 46 48 13 17 40 43 44 6 15 6 15 7 40 44 7 40 44 7 17 7 17 25 26 25 26 26 40 41 26 40 41 31 32 31 32 28 29 28 29 28 29 30 30 30 44 47 48 44 47 48 44 47 48 28 37 38 28 37 38 44 46 47 44 46 47 15 40 41 15 40 41 31 34 35 31 34 35 23 37 38 23 37 38 33 33 18 18 29 34 35 7 43 44 7 43 44 7 43 44 46 47 48 46 47 48 46 47 48 80.5465 -161.8106 -41.5832 -156.7029 -35.4176 97.6457 82.0872 -156.6276 -23.5643 -37.273 84.0123 -142.9245 -49.9025 69.0692 -165.7699 -32.9405 -148.0137 -161.3291 83.5977 101.0896 -13.9836 79.791 178.6245 -51.2767 -47.1533 51.6801 -178.2211 -156.7892 -57.9558 72.143 105.6489 -134.8699 -21.0983 -118.6787 0.8025 114.5741 -31.1255 88.3557 -157.8727 -10.8878 96.8467 32.8396 161.2672 -72.8573 156.9583 -96.6173 -96.7191 9.7053 -136.2572 -9.3739 92.4095 -30.2117 96.6716 -161.545 -58.2181 -167.5173 54.0204 -55.2788 172.8899 65.7286 61.5209 -45.6404 -150.5633 98.2888 -7.4144 103.6993 -7.4487 -113.1519 -106.1167 2.2459 -0.2512 108.1114 -94.5095 160.1062 127.085 21.7007 31.6532 -73.7311 -160.8321 -37.2166 66.1111 -92.5394 165.3384 54.8527 149.9145 47.7922 -62.6935 46.6506 -55.4716 -165.9573 -132.4129 82.9574 -25.9162 -31.9664 -176.596 74.5304 -53.3737 161.6097 48.3523 -158.1266 56.8568 -56.4006 -144.7255 -33.9525 72.8008 108.6051 -140.6219 -33.8686 -23.5592 -164.8091 78.3848 -126.7092 92.0408 -24.7653 1.311 144.621 -101.0079 100.9453 -115.7447 -1.3736 97.3978 -16.2029 -96.0981 13.1678 38.734 177.8019 -64.2484 151.4585 8.0706 -101.3144 8.7026 -134.6852 115.9298 -99.6423 116.9698 7.5848 -46.7982 64.6256 171.1678 -159.4575 -48.0337 58.5084 95.3694 -153.2068 -46.6646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 617 A 598 A 924 617 2107.5633429782 49 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= 598 RedAO= T EigKep= 6.22D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 32 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00211 0.00241 0.00260 0.00272 0.00300 0.00341 0.00362 0.00392 0.00444 0.00532 0.00568 0.00654 0.00669 0.00748 0.00861 0.00989 0.01037 0.01085 0.01109 0.01200 0.01288 0.01362 0.01428 0.01567 0.01819 0.02080 0.02333 0.02435 0.02566 0.02645 0.02807 0.02876 0.03055 0.03124 0.03254 0.03433 0.03588 0.03728 0.03814 0.03943 0.04126 0.04156 0.04220 0.04301 0.04370 0.04511 0.04610 0.04728 0.04751 0.04800 0.04885 0.04967 0.05048 0.05082 0.05175 0.05244 0.05339 0.05497 0.05519 0.05616 0.05729 0.05862 0.05960 0.05985 0.06084 0.06154 0.06211 0.06262 0.06394 0.06458 0.06579 0.06706 0.06824 0.06875 0.06966 0.07000 0.07087 0.07255 0.07364 0.07474 0.07533 0.07605 0.07732 0.07795 0.07868 0.08068 0.08220 0.08434 0.08609 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A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 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 2.72762 2.65552 2.70619 2.72040 3.43379 3.38400 1.87014 2.91787 1.82394 1.85730 3.38035 1.85941 1.82383 3.40810 3.39141 1.92737 1.96854 1.93073 2.95419 2.81707 1.85576 3.43028 1.86954 3.30616 1.82326 1.87018 3.52317 3.33570 3.29057 1.83237 1.84916 3.45271 3.51602 1.82588 1.86754 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-0.00001 0.00016 0.00017 -0.00001 0.00016 0.00017 -0.00003 0.00006 -0.00001 -0.00022 -0.00013 -0.00020 0.00006 0.00008 0.00019 0.00006 0.00008 0.00019 -0.00021 -0.00017 -0.00011 -0.00014 0.00029 0.00012 0.00019 -0.00002 0.00000 -0.00002 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00016 0.00008 0.00012 -0.00009 -0.00001 0.00004 -0.00017 -0.00009 -0.00006 0.00003 0.00007 -0.00016 -0.00010 0.00000 0.00032 -0.00000 -0.00001 0.00015 -0.00001 -0.00000 0.00034 0.00007 -0.00008 -0.00004 -0.00008 0.00037 0.00019 -0.00002 0.00014 -0.00004 0.00032 0.00000 -0.00003 -0.00019 0.00021 0.00031 -0.00002 -0.00002 0.00004 0.00011 -0.00001 -0.00001 -0.00004 -0.00000 -0.00001 -0.00013 0.00001 0.00001 0.00001 -0.00046 -0.00000 0.00002 -0.00000 -0.00002 -0.00005 0.00001 0.00027 -0.00003 0.00001 -0.00020 -0.00001 0.00019 -0.00001 0.00007 -0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00058 -0.00017 -0.00012 0.00007 -0.00004 0.00011 0.00020 0.00002 0.00000 -0.00025 -0.00005 0.00000 -0.00005 -0.00005 0.00007 0.00001 0.00025 0.00004 -0.00002 -0.00001 -0.00004 0.00046 -0.00006 -0.00012 -0.00005 -0.00031 0.00006 0.00005 0.00016 0.00020 -0.00005 0.00002 0.00035 0.00013 -0.00001 0.00025 -0.00009 -0.00003 0.00023 0.00003 -0.00001 -0.00026 0.00016 0.00009 0.00003 0.00004 -0.00041 0.00027 0.00002 -0.00014 0.00042 0.00002 -0.00018 -0.00008 0.00011 0.00008 0.00007 -0.00000 -0.00002 0.00008 -0.00031 0.00022 -0.00009 0.00001 -0.00010 0.00007 0.00020 0.00015 -0.00010 -0.00020 0.00023 -0.00014 -0.00001 -0.00021 0.00000 0.00005 -0.00016 0.00027 -0.00022 0.00009 -0.00007 -0.00083 0.00019 -0.00009 -0.00003 0.00024 0.00010 -0.00016 -0.00000 -0.00013 0.00017 0.00007 -0.00014 0.00006 -0.00006 -0.00022 0.00009 0.00005 0.00024 0.00020 -0.00016 0.00019 -0.00017 -0.00027 0.00016 -0.00025 0.00021 0.00011 -0.00031 -0.00024 -0.00027 0.00014 -0.00020 0.00005 0.00008 -0.00026 -0.00001 0.00009 -0.00024 0.00000 0.00031 -0.00014 -0.00000 -0.00002 0.00003 0.00008 0.00013 0.00008 0.00013 -0.00028 -0.00029 -0.00012 0.00009 0.00008 0.00025 -0.00012 -0.00013 0.00004 0.00008 0.00002 -0.00009 -0.00016 -0.00022 -0.00033 -0.00004 -0.00010 -0.00021 -0.00019 -0.00020 -0.00030 0.00027 -0.00003 -0.00020 -0.00001 -0.00033 -0.00013 -0.00034 0.00019 0.00014 -0.00046 0.00007 0.00001 0.00009 0.00012 0.00001 0.00004 0.00029 0.00026 0.00042 0.00039 0.00016 0.00023 0.00028 0.00003 0.00009 0.00014 0.00024 0.00031 0.00027 0.00035 0.00042 0.00034 -0.00003 -0.00012 0.00029 0.00020 0.00045 0.00063 0.00051 -0.00018 -0.00037 -0.00007 0.00004 -0.00015 0.00015 0.00019 -0.00000 0.00029 0.00003 0.00051 0.00046 0.00012 0.00059 0.00055 -0.00006 -0.00009 -0.00014 -0.00011 -0.00014 -0.00019 0.00001 -0.00014 -0.00010 -0.00026 -0.00041 -0.00037 0.00012 0.00028 0.00015 -0.00025 -0.00009 -0.00022 -0.00005 -0.00037 -0.00017 0.00013 -0.00018 0.00002 -0.00076 -0.00075 -0.00065 -0.00041 0.00070 0.00039 0.00053 0.00015 -0.00016 -0.00020 0.00038 0.00006 0.00002 0.00026 -0.00005 -0.00009 -0.00011 0.00013 -0.00004 -0.00007 0.00017 0.00000 -0.00019 0.00005 -0.00012 2.72753 2.65546 2.70622 2.72047 3.43364 3.38391 1.87014 2.91820 1.82394 1.85729 3.38050 1.85940 1.82383 3.40844 3.39147 1.92728 1.96850 1.93065 2.95457 2.81726 1.85574 3.43042 1.86950 3.30649 1.82327 1.87015 3.52298 3.33591 3.29088 1.83235 1.84915 3.45275 3.51613 1.82587 1.86753 3.31508 1.84975 1.85049 3.47840 3.46592 1.84886 1.84638 3.50616 1.82362 1.85624 1.82529 1.84174 1.86840 1.83757 3.31808 1.85643 1.86047 3.28465 1.85650 3.26567 1.85394 1.89645 1.86171 1.94210 1.89218 1.91781 1.95158 2.13174 2.13621 1.99603 2.04141 1.75636 1.55044 1.92345 2.85505 1.83575 1.68707 1.94390 1.90358 1.85241 1.83680 1.93221 1.83514 1.75674 1.76172 1.84591 1.79154 1.86469 2.26961 2.16563 1.77442 1.73783 1.56018 1.80531 1.61713 1.63034 1.90540 1.74375 1.84205 1.82851 1.71700 1.82397 1.84757 1.93899 1.80316 2.92160 2.86935 1.67520 2.13963 1.77181 2.18517 1.76871 1.85581 2.11061 2.03066 1.62387 1.98135 1.78621 1.84151 2.41953 1.64045 1.93124 1.72570 1.81092 1.82832 1.99891 2.33228 1.72007 1.76539 1.66802 1.86274 2.06939 1.67588 2.08949 1.96287 1.87179 1.75721 3.00673 3.04871 3.09286 3.18132 3.06608 2.94778 2.88659 3.05534 3.04714 3.03241 2.96697 2.96620 3.18397 2.94104 2.92065 3.04592 3.14050 2.85732 3.12398 3.11569 3.19252 3.24089 2.94773 3.24956 3.23625 3.24666 3.33080 3.12554 3.31150 3.34001 3.24589 3.07525 3.13900 3.23186 3.29747 3.09884 3.15204 3.20349 1.23484 -3.00892 -0.89200 -2.70574 -0.57962 1.70640 1.47622 -2.68084 -0.39483 -0.62580 1.50031 -2.49685 -0.78475 1.32626 -2.82985 -0.63119 -2.63771 -2.83994 1.43672 1.68423 -0.32229 1.38221 3.06584 -0.91980 -0.82246 0.86117 -3.12447 -2.74572 -1.06209 1.23546 1.84784 -2.27057 -0.27583 -2.09641 0.06837 2.06311 -0.47875 1.68603 -2.60241 -0.33799 1.52315 0.57732 2.96450 -1.17094 2.47655 -1.89240 -1.83318 0.08106 -2.49897 -0.12220 1.57052 -0.62026 1.75651 -2.83395 -0.92611 -2.81579 1.03475 -0.85493 -3.08320 1.28962 1.25623 -0.65413 -2.60410 1.86340 0.00707 1.69363 -0.12206 -1.97839 -1.82570 0.11034 -0.00155 1.93449 -1.69417 2.73638 2.15121 0.29858 0.58353 -1.26910 -2.72427 -0.55927 1.17991 -1.54823 2.87686 0.97603 2.66271 0.80462 -1.09621 0.89491 -0.96319 -2.86402 -1.86823 1.81522 -0.06171 -0.25760 -2.85734 1.54891 -1.07994 2.61553 0.61412 -2.88401 0.81145 -1.18996 -2.53819 -0.74146 1.11698 1.79597 -2.69050 -0.83205 -0.32147 -2.75469 1.45978 -2.16500 1.68496 -0.38375 -0.16866 2.39366 -1.91431 1.60485 -2.11601 -0.14080 1.65033 -0.38916 -1.77087 0.20301 0.70155 3.10056 -1.09697 2.77698 0.16534 -1.72038 0.32737 -2.28428 2.11319 -1.55452 2.11702 0.23129 -0.91427 1.12897 2.93112 -2.91534 -0.87210 0.93005 1.57680 -2.66315 -0.86100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000007 0.000993 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.694910e-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 R54 R55 R56 1 1 1 1 4 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 15 16 17 18 18 18 18 20 21 21 21 23 24 24 26 27 27 28 29 30 30 31 33 33 36 36 39 39 40 42 42 44 45 45 45 2 3 4 5 38 35 47 49 14 16 42 9 12 43 14 11 13 49 24 16 15 39 17 30 19 20 32 46 27 22 23 48 36 25 26 39 28 29 36 33 31 32 33 34 35 37 38 40 41 42 43 44 45 46 47 48 1.4434 1.4052 1.4321 1.4396 1.8171 1.7907 0.9896 1.5441 0.9652 0.9828 1.7888 0.984 0.9651 1.8035 1.7947 1.0199 1.0417 1.0217 1.5633 1.4907 0.982 1.8152 0.9893 1.7495 0.9648 0.9897 1.8644 1.7652 1.7413 0.9696 0.9785 1.8271 1.8606 0.9662 0.9883 1.7543 0.9788 0.9792 1.8408 1.8341 0.9784 0.9771 1.8556 0.965 0.9823 0.9659 0.9746 0.9887 0.9724 1.7557 0.9824 0.9845 1.7383 0.9824 1.728 0.9811 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 3 3 4 1 1 1 1 35 35 47 16 9 9 12 11 11 13 6 6 9 7 7 13 19 19 19 20 20 32 22 22 23 11 11 25 20 20 28 17 17 31 30 18 29 29 29 31 31 34 23 23 23 28 28 37 15 15 15 26 26 40 7 7 7 40 40 43 44 44 44 46 46 47 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 31 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 38 35 47 49 47 49 49 42 12 43 43 13 49 49 9 15 15 13 17 17 20 32 46 32 46 46 23 48 48 25 26 26 28 29 29 31 32 32 33 30 31 34 35 34 35 35 28 37 38 37 38 38 26 40 41 40 41 41 40 43 44 43 44 44 46 47 48 47 48 48 108.6545 106.6698 111.2751 108.4142 109.884 111.8172 122.1064 122.4055 114.3706 116.9603 100.6341 88.8275 110.1942 163.5814 105.1806 96.6766 111.3802 109.0672 106.138 105.2435 110.7032 105.145 100.6394 100.9364 105.7641 102.6485 106.8409 130.0129 124.0849 101.6735 99.5733 89.409 103.4327 92.6521 93.4023 109.1597 99.912 105.5408 104.7459 98.3695 104.5063 105.8434 111.1008 103.3151 167.3826 164.4001 95.982 122.6067 101.5076 125.1956 101.3382 106.3275 120.9528 116.3324 93.0396 113.5306 102.3182 105.5098 138.6391 93.9954 110.646 98.8703 103.7544 104.7548 114.5303 133.6253 98.5703 101.1369 95.5762 106.7265 118.5732 96.0168 119.7076 112.4551 107.2515 100.6921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 10 10 14 16 18 21 24 27 27 5 4 39 8 42 18 5 21 5 8 10 10 14 16 18 21 24 27 27 5 4 39 8 42 18 5 21 9 11 13 15 17 20 23 26 28 29 35 38 40 43 44 46 47 48 49 9 11 13 15 17 20 23 26 28 29 35 38 40 43 44 46 47 48 14 24 16 39 30 27 36 39 36 33 33 36 42 42 45 45 45 45 10 14 24 16 39 30 27 36 39 36 33 33 36 42 42 45 45 45 45 1 1 6 21 1 1 1 1 5 2 16 7 1 15 3 7 2 1 6 1 1 6 21 1 1 1 1 5 2 16 7 1 15 3 7 2 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 -2 172.2601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.6861 177.2084 182.2885 175.673 168.8926 165.3986 175.0425 174.6007 173.7389 169.9989 169.9984 182.4168 168.514 167.3424 174.5043 179.9314 163.7217 178.9913 178.5231 182.9085 185.6853 168.9006 186.1828 185.427 186.0321 190.8357 179.0774 189.7208 191.3566 185.9848 176.1881 179.861 185.1879 188.9217 177.5651 180.5866 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 35 35 47 47 1 1 1 47 47 47 49 49 49 1 1 1 35 35 35 49 49 49 42 42 16 16 16 12 12 43 43 9 9 9 12 12 12 11 11 49 49 13 13 49 49 6 6 6 9 9 9 7 7 13 13 19 19 32 32 46 46 19 20 46 19 19 19 20 20 20 32 32 32 22 22 22 48 48 48 22 22 22 23 23 23 11 11 11 25 25 25 20 20 20 28 28 28 20 20 20 29 29 29 17 32 17 31 30 30 30 15 15 15 26 26 26 41 41 41 7 7 7 40 40 40 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 31 31 31 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 4 4 4 5 5 5 5 5 5 5 5 5 36 36 36 10 10 10 10 10 10 33 33 33 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 16 16 42 42 42 14 14 14 14 42 42 42 42 42 42 16 16 16 16 24 24 24 24 39 39 39 39 39 39 30 30 30 30 27 27 27 27 27 27 32 32 32 45 45 45 45 45 45 45 45 45 36 36 36 36 36 36 45 45 45 45 45 45 39 39 39 39 39 39 33 33 33 33 33 33 36 36 36 36 36 36 31 31 32 32 33 33 33 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 38 38 38 35 47 49 35 47 49 35 47 49 23 28 37 11 13 11 13 11 13 29 31 34 29 31 34 29 31 34 44 46 48 44 46 48 44 46 48 13 17 40 43 44 6 15 6 15 7 40 44 7 40 44 7 17 7 17 25 26 25 26 26 40 41 26 40 41 31 32 31 32 28 29 28 29 28 29 30 30 30 44 47 48 44 47 48 44 47 48 28 37 38 28 37 38 44 46 47 44 46 47 15 40 41 15 40 41 31 34 35 31 34 35 23 37 38 23 37 38 33 33 18 18 29 34 35 7 43 44 7 43 44 7 43 44 46 47 48 46 47 48 46 47 70.7688 -172.3845 -51.0921 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0588877186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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4.026723 2.102028 4.132565 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5918,-2.0571,.7757;-.4332,-2.3943,-.183;.2377,-2.6009,2.0222;1.7956,-2.6923,.3305;.7504,-.631,.891;-4.3495,-1.3314,-2.5662;-1.3082,2.5768,.9487;-4.1365,1.8903,-2.2121;-4.3931,.9445,-2.1239;-.458,.5709,2.8074;-1.3546,.1017,2.9353;-4.8881,2.3891,-1.8691;-.6247,1.5239,2.4213;-4.6618,-.8039,-1.8207;-4.0122,-.9652,-1.1022;-.7803,2.8383,1.7354;.1329,3.0166,1.3991;2.328,2.5147,-1.7229;2.5565,3.0128,-2.517;3.0737,1.8864,-1.5541;.3566,-1.5898,-2.8793;-.0372,-2.0418,-2.1171;1.3186,-1.6858,-2.7283;-2.7048,-.6846,2.9836;-2.5546,-1.548,3.3905;-2.8316,-.8643,2.0201;4.165,.654,-.9861;3.8162,-.1799,-1.3617;3.8846,.6367,-.0481;1.8197,3.1849,.9663;2.2645,2.3835,1.3086;1.9434,3.1154,-.0004;3.0452,.7222,1.5804;3.4671,.4331,2.3988;2.2796,.1234,1.4379;3.017,-1.7228,-1.9695;3.6404,-2.3578,-2.345;2.696,-2.1297,-1.1441;-2.821,-.9277,.267;-2.5332,.0001,.0827;-2.0435,-1.4739,.0601;-2.0874,1.6394,-.3605;-2.7779,1.8503,-1.0267;-1.2784,1.3864,-.8613;.2537,.7586,-1.3905;.9692,1.3932,-1.6155;.5916,-.1332,.0505;.2804,.0411,-2.0591;.0258,.0614,2.0656; 0.2350808 0.1713605 0.1624656 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= 605 605 605 605 605 MxSgAt= 49 MxSgA2= 49. 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= 598 RedAO= T EigKep= 5.91D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 604 604 604 604 604 MxSgAt= 49 MxSgA2= 49. 1 1.09026296e+00 -6.10547567e-01 -1.28087768e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 5 9 9 9 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 0.000651515 0.005190877 0.007976002 0.001670263 0.007048756 -0.004368448 -0.009867542 -0.003753169 -0.003389617 0.007492928 -0.007553456 0.001016557 0.000710718 0.000083056 0.002472915 0.003347660 -0.000319059 -0.002065502 0.000552175 0.000841622 -0.000921914 0.001897660 0.000483271 0.001061002 -0.000162203 -0.000360091 -0.002064213 -0.001644935 -0.000230849 0.000642013 0.000884621 -0.000405609 0.002161087 -0.001673955 0.002653196 0.001154693 -0.001206295 -0.002527800 -0.002092743 -0.001111069 0.003150902 -0.000269651 -0.001639003 -0.003329180 0.001374600 -0.000287966 0.002569271 0.002622197 -0.000438518 0.000660932 -0.000112518 -0.002294850 0.000753063 0.000494012 0.002345055 0.001574604 0.001473301 0.000597351 -0.000591900 0.000159625 0.001935101 0.002207321 0.000398966 -0.001663154 -0.000097754 -0.003503751 0.000430648 -0.002526707 0.001614079 -0.002351969 0.000962187 -0.000312554 -0.001288777 -0.002192166 -0.001759914 0.001746839 0.001088585 -0.000582612 0.001116411 -0.000596200 0.002462389 0.001743914 -0.000717416 -0.003235122 -0.003019222 -0.000292947 0.000120131 -0.001693235 0.000979821 0.002149120 0.000118230 -0.003836894 -0.001368235 0.003341367 0.000570696 -0.000493535 0.001380599 0.001614136 0.003387937 -0.001624367 -0.002165400 0.000439442 -0.000392415 0.001557227 -0.004840548 0.000849386 0.002206625 0.002181434 0.002182584 -0.002019624 -0.000319729 -0.003775305 -0.000176255 -0.002295069 -0.001310752 0.001657484 -0.001148627 0.000270043 0.000395373 0.000910009 0.002154385 -0.003900399 -0.000717191 -0.001524011 0.001048468 0.000947658 0.000120968 -0.000550935 0.000258838 0.001007823 -0.001012827 0.000269015 -0.000264567 0.001073202 -0.000525396 0.000306163 0.000177599 0.000633239 -0.000921983 -0.001189211 -0.001407873 0.000289600 0.000166225 0.000513929 0.001012086 -0.000368652 -0.001099428 0.009867542 0.002297894 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.94528005402 -1471.94528154873 -0.000001494707 -1471.94528155043 -0.000000001706 -1471.94528156509 -0.000000014652 -1471.94528156534 -0.000000000256 -1471.94528156540 -0.000000000062 -1471.94528157 6 1.467088917185e+03 -7.707207646538e+03 2.656407133027e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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) PT69721.900S Fri Jul 19 03:33:23 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F 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 1.104796 -0.456645 -0.478082 -0.461243 -1.075537 0.305524 0.382013 -0.734145 0.422971 -0.768943 0.515958 0.311836 0.519763 -0.710133 0.403817 -0.758734 0.416758 -0.781020 0.361624 0.396737 -0.682223 0.306036 0.378844 -0.696206 0.307820 0.389182 -0.723301 0.375442 0.361882 -0.669665 0.327839 0.351773 -0.706372 0.344128 0.371380 -0.662703 0.344370 0.325754 -0.670498 0.396601 0.295968 -0.892160 0.506602 0.416621 -0.927419 0.450206 0.514296 0.455639 0.492849 -0.00000 -24.65123 -24.64587 -24.64062 -19.17033 -19.13805 -19.13491 -19.13138 -19.12906 -19.12700 -19.12484 -19.12417 -19.12323 -19.12281 -19.12246 -19.11980 -19.11840 -19.11626 -19.11524 -6.85740 -1.19976 -1.15793 -1.15423 -1.07580 -1.03089 -1.02858 -1.02625 -1.02200 -1.01974 -1.01772 -1.01537 -1.01020 -1.00883 -1.00510 -1.00096 -0.99799 -0.99465 -0.99238 -0.58107 -0.57027 -0.56669 -0.54858 -0.54698 -0.54523 -0.54345 -0.54137 -0.54039 -0.53469 -0.53294 -0.53078 -0.52825 -0.52657 -0.52517 -0.52159 -0.51932 -0.50298 -0.49593 -0.44631 -0.43808 -0.43599 -0.43269 -0.42716 -0.42095 -0.41719 -0.41540 -0.40875 -0.40744 -0.40457 -0.40291 -0.39924 -0.39448 -0.39049 -0.38831 -0.38227 -0.37828 -0.37334 -0.37238 -0.36197 -0.33898 -0.33274 -0.33155 -0.33003 -0.32853 -0.32758 -0.32618 -0.32448 -0.32423 -0.32295 -0.31981 -0.31804 -0.31790 -0.31634 -0.00676 0.01440 0.01999 0.02379 0.04270 0.05101 0.05674 0.06132 0.07039 0.08106 0.08807 0.09475 0.10087 0.10221 0.10915 0.11007 0.11374 0.12065 0.12407 0.13167 0.13800 0.14091 0.14369 0.14457 0.15014 0.15140 0.15713 0.15858 0.16841 0.16868 0.17443 0.17587 0.17807 0.17980 0.18136 0.18993 0.19062 0.19282 0.19960 0.20227 0.20533 0.21107 0.21551 0.21740 0.22463 0.22748 0.23112 0.23303 0.23490 0.23740 0.24372 0.24523 0.24709 0.25104 0.25372 0.25464 0.25997 0.26384 0.26493 0.26771 0.26914 0.27140 0.27292 0.27508 0.28115 0.28218 0.28655 0.28853 0.28979 0.29348 0.29560 0.29911 0.30235 0.30622 0.30855 0.31104 0.31349 0.31904 0.32374 0.32725 0.33369 0.33899 0.34841 0.35337 0.36313 0.36784 0.37259 0.38662 0.39300 0.39687 0.40122 0.41075 0.43050 0.43481 0.44396 0.44562 0.45672 0.46490 0.47137 0.47655 0.47959 0.48785 0.49261 0.50313 0.50418 0.51848 0.51913 0.52540 0.52742 0.53789 0.55009 0.55409 0.56311 0.56937 0.57162 0.57905 0.58081 0.58635 0.59291 0.60013 0.60396 0.60617 0.61580 0.62444 0.62466 0.63258 0.63628 0.64363 0.65002 0.65368 0.66481 0.66992 0.67320 0.68142 0.69210 0.69337 0.69763 0.70386 0.73017 0.73493 0.74985 0.75795 0.76706 0.82758 0.93891 0.95045 0.95392 0.95721 0.96519 0.97229 0.97655 0.97904 0.99057 0.99246 1.00524 1.01487 1.01812 1.01929 1.02670 1.03391 1.03762 1.03930 1.04559 1.04908 1.05272 1.05783 1.06882 1.07464 1.08218 1.08330 1.08618 1.09410 1.10253 1.10606 1.10903 1.11568 1.12070 1.12445 1.13168 1.14170 1.14690 1.15415 1.15765 1.17979 1.18325 1.18869 1.20469 1.21088 1.22208 1.22626 1.24267 1.24850 1.25605 1.27021 1.27264 1.28884 1.29198 1.29940 1.30248 1.30898 1.31605 1.32053 1.32819 1.33701 1.33815 1.34778 1.35191 1.35760 1.36110 1.37035 1.37236 1.37998 1.38502 1.39777 1.40127 1.40364 1.40848 1.41490 1.42060 1.42405 1.42957 1.43389 1.43681 1.44314 1.45020 1.45402 1.46460 1.46923 1.47847 1.48154 1.48751 1.49735 1.50086 1.50959 1.51113 1.52151 1.53380 1.54297 1.55384 1.56131 1.57111 1.57204 1.58341 1.59106 1.59694 1.59923 1.60921 1.61636 1.62292 1.62627 1.63100 1.64465 1.65811 1.66886 1.67897 1.68667 1.69716 1.70310 1.70980 1.71860 1.73198 1.74280 1.74905 1.75307 1.76589 1.76894 1.77441 1.79176 1.80495 1.80813 1.82242 1.84280 1.85392 1.86243 1.87594 1.88545 1.92998 2.01060 2.02375 2.02757 2.03806 2.04439 2.04797 2.06814 2.07184 2.15139 2.16583 2.20017 2.20645 2.22081 2.23136 2.24830 2.25762 2.26828 2.28835 2.30536 2.31922 2.32514 2.32649 2.33148 2.33749 2.35192 2.36000 2.39365 2.39818 2.40726 2.41446 2.43418 2.46865 2.48346 2.49562 2.51950 2.54431 2.55882 2.57013 2.58634 2.59570 2.59789 2.60756 2.66414 2.67702 2.68592 2.70459 2.71980 2.73393 2.73652 2.74675 2.74994 2.75875 2.76725 2.77316 2.77995 2.79892 2.80928 2.81937 2.82951 2.83445 2.83923 2.86312 2.87059 2.91907 2.92802 2.95717 3.00873 3.06839 3.07227 3.08236 3.08654 3.09180 3.09944 3.10552 3.11234 3.11435 3.12222 3.12500 3.12822 3.13356 3.13719 3.14221 3.14673 3.15070 3.15373 3.15849 3.17193 3.17552 3.18168 3.18556 3.19361 3.19968 3.20444 3.22527 3.22812 3.24601 3.28118 3.29029 3.30663 3.30782 3.31299 3.31595 3.31929 3.32663 3.32965 3.34749 3.35207 3.35726 3.36423 3.37028 3.39347 3.51158 3.56944 3.68381 3.69373 3.69988 3.71216 3.71601 3.71732 3.72599 3.74978 3.75555 3.75885 3.76676 3.77979 3.79135 3.80028 3.81069 3.81990 3.83158 3.85005 3.86290 3.88365 3.88920 3.89682 3.90945 3.91397 3.91744 3.92380 3.92748 3.93266 3.93999 3.94740 3.95281 3.95808 3.96837 3.97209 3.97684 3.98577 3.99566 4.01431 4.09315 4.22169 4.23355 4.39234 4.65517 4.66274 4.98901 5.00381 5.01071 5.01251 5.02750 5.03439 5.04593 5.05656 5.06367 5.07553 5.11430 5.16085 5.16760 5.23699 5.25575 5.36518 5.37044 5.38594 5.40985 5.41440 5.42188 5.42749 5.44592 5.46642 5.48126 5.48661 5.50972 5.54847 5.55987 5.64579 5.65511 5.65927 5.66316 5.67178 5.67463 5.68339 5.70012 5.70667 5.71709 5.73298 5.73857 5.75451 5.75695 5.76522 5.78133 6.35002 6.36580 6.39755 6.43344 6.45930 6.48866 6.54469 6.63389 6.67372 14.59178 49.87359 49.87573 49.89610 49.90373 49.90946 49.91955 49.92377 49.93095 49.94779 49.95125 49.95810 49.96370 49.97506 49.98364 50.01408 66.84856 66.86569 66.87386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F 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 1.107732 -0.465352 -0.476758 -0.447215 -1.031138 0.313598 0.369401 -0.735985 0.420253 -0.719834 0.507376 0.315545 0.502343 -0.724640 0.406383 -0.746750 0.396432 -0.776391 0.366074 0.383519 -0.666789 0.309843 0.360070 -0.699982 0.313454 0.381390 -0.720390 0.372813 0.358308 -0.696170 0.339301 0.357758 -0.709731 0.349405 0.367696 -0.664957 0.344488 0.319237 -0.685528 0.391885 0.308779 -0.875527 0.490528 0.414951 -0.881157 0.448889 0.493685 0.406557 0.506602 -0.00000 1.00136069e+00 -6.23432084e-01 -9.97483954e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5452 -1.5846 -2.5354 3.9265 -125.3029 -143.3060 -124.8446 -6.5075 -4.9478 -6.3070 5.8482 -12.1548 6.3066 -6.5075 -4.9478 -6.3070 23.7287 -42.7451 21.2334 -8.9998 -27.4192 -13.7009 60.5315 -24.8907 -84.0893 11.5153 -4971.4042 -2872.2563 -2395.6883 -491.0699 87.4012 -73.2324 -150.0653 -63.3150 -120.6406 -998.0624 -985.5771 -809.7030 31.4140 -171.5145 141.3504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua-BF3/ CONF90 water EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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Optimization 15-agua-BF3/ CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF90/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 R54 R55 R56 1 1 1 1 4 5 5 5 6 7 7 8 8 8 9 10 10 10 11 13 14 15 16 17 18 18 18 18 20 21 21 21 23 24 24 26 27 27 28 29 30 30 31 33 33 36 36 39 39 40 42 42 44 45 45 45 2 3 4 5 38 35 47 49 14 16 42 9 12 43 14 11 13 49 24 16 15 39 17 30 19 20 32 46 27 22 23 48 36 25 26 39 28 29 36 33 31 32 33 34 35 37 38 40 41 42 43 44 45 46 47 48 1.4434 1.4052 1.4321 1.4396 1.8171 1.7907 0.9896 1.5441 0.9652 0.9828 1.7888 0.984 0.9651 1.8035 1.7947 1.0199 1.0417 1.0217 1.5633 1.4907 0.982 1.8152 0.9893 1.7495 0.9648 0.9897 1.8644 1.7652 1.7413 0.9696 0.9785 1.8271 1.8606 0.9662 0.9883 1.7543 0.9788 0.9792 1.8408 1.8341 0.9784 0.9771 1.8556 0.965 0.9823 0.9659 0.9746 0.9887 0.9724 1.7557 0.9824 0.9845 1.7383 0.9824 1.728 0.9811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 2 2 2 3 3 4 1 1 1 1 35 35 47 16 9 9 12 11 11 13 6 6 9 7 7 13 19 19 19 20 20 32 22 22 23 11 11 25 20 20 28 17 17 31 30 18 29 29 29 31 31 34 23 23 23 28 28 37 15 15 15 26 26 40 7 7 7 40 40 43 44 44 44 46 46 47 1 1 1 1 1 1 4 5 5 5 5 5 5 7 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 18 18 18 21 21 21 24 24 24 27 27 27 30 30 30 31 32 33 33 33 33 33 33 36 36 36 36 36 36 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 38 35 47 49 47 49 49 42 12 43 43 13 49 49 9 15 15 13 17 17 20 32 46 32 46 46 23 48 48 25 26 26 28 29 29 31 32 32 33 30 31 34 35 34 35 35 28 37 38 37 38 38 26 40 41 40 41 41 40 43 44 43 44 44 46 47 48 47 48 48 108.6545 106.6698 111.2751 108.4142 109.884 111.8172 122.1064 122.4055 114.3706 116.9603 100.6341 88.8275 110.1942 163.5814 105.1806 96.6766 111.3802 109.0672 106.138 105.2435 110.7032 105.145 100.6394 100.9364 105.7641 102.6485 106.8409 130.0129 124.0849 101.6735 99.5733 89.409 103.4327 92.6521 93.4023 109.1597 99.912 105.5408 104.7459 98.3695 104.5063 105.8434 111.1008 103.3151 167.3826 164.4001 95.982 122.6067 101.5076 125.1956 101.3382 106.3275 120.9528 116.3324 93.0396 113.5306 102.3182 105.5098 138.6391 93.9954 110.646 98.8703 103.7544 104.7548 114.5303 133.6253 98.5703 101.1369 95.5762 106.7265 118.5732 96.0168 119.7076 112.4551 107.2515 100.6921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A114 8 10 10 14 16 18 21 24 27 27 5 4 39 8 42 18 5 21 5 8 10 10 14 16 18 21 24 27 27 5 4 39 8 42 18 5 21 5 9 11 13 15 17 20 23 26 28 29 35 38 40 43 44 46 47 48 49 9 11 13 15 17 20 23 26 28 29 35 38 40 43 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.6861 177.2084 182.2885 175.673 168.8926 165.3986 175.0425 174.6007 173.7389 169.9989 169.9984 182.4168 168.514 167.3424 174.5043 179.9314 163.7217 178.9913 178.5231 182.9085 185.6853 168.9006 186.1828 185.427 186.0321 190.8357 179.0774 189.7208 191.3566 185.9848 176.1881 179.861 185.1879 188.9217 177.5651 180.5866 183.5404 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 35 35 47 47 1 1 1 47 47 47 49 49 49 1 1 1 35 35 35 49 49 49 42 42 16 16 16 12 12 43 43 9 9 9 12 12 12 11 11 49 49 13 13 49 49 6 6 6 9 9 9 7 7 13 13 19 19 32 32 46 46 19 20 46 19 19 19 20 20 20 32 32 32 22 22 22 48 48 48 22 22 22 23 23 23 11 11 11 25 25 25 20 20 20 28 28 28 20 20 20 29 29 29 17 32 17 31 30 30 30 15 15 15 26 26 26 41 41 41 7 7 7 40 40 40 43 43 43 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 27 27 27 30 30 30 30 31 31 31 39 39 39 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 4 4 4 5 5 5 5 5 5 5 5 5 36 36 36 10 10 10 10 10 10 33 33 33 33 33 33 33 33 33 45 45 45 45 45 45 45 45 45 16 16 42 42 42 14 14 14 14 42 42 42 42 42 42 16 16 16 16 24 24 24 24 39 39 39 39 39 39 30 30 30 30 27 27 27 27 27 27 32 32 32 45 45 45 45 45 45 45 45 45 36 36 36 36 36 36 45 45 45 45 45 45 39 39 39 39 39 39 33 33 33 33 33 33 36 36 36 36 36 36 31 31 32 32 33 33 33 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 38 38 38 35 47 49 35 47 49 35 47 49 23 28 37 11 13 11 13 11 13 29 31 34 29 31 34 29 31 34 44 46 48 44 46 48 44 46 48 13 17 40 43 44 6 15 6 15 7 40 44 7 40 44 7 17 7 17 25 26 25 26 26 40 41 26 40 41 31 32 31 32 28 29 28 29 28 29 30 30 30 44 47 48 44 47 48 44 47 48 28 37 38 28 37 38 44 46 47 44 46 47 15 40 41 15 40 41 31 34 35 31 34 35 23 37 38 23 37 38 33 33 18 18 29 34 35 7 43 44 7 43 44 7 43 44 46 47 48 46 47 48 46 47 48 70.7688 -172.3845 -51.0921 -155.0353 -33.1986 97.7665 84.5771 -153.5862 -22.6211 -35.8614 85.9753 -143.0595 -44.9807 75.9972 -162.1385 -36.1633 -151.1311 -162.7212 82.3109 96.4946 -18.4733 79.2107 175.6761 -52.6936 -47.1287 49.3367 -179.033 -157.3116 -60.8462 70.7841 105.8686 -130.0951 -15.7984 -120.1064 3.9299 118.2266 -27.428 96.6083 -149.0951 -19.3542 87.2814 33.0952 169.8379 -67.0879 141.9074 -108.426 -105.0148 4.6518 -143.1613 -7.0127 89.9766 -35.5117 100.6369 -162.3738 -53.0677 -161.3395 59.2858 -48.986 -176.6709 73.8752 71.9522 -37.5017 -149.2134 106.7522 0.3891 97.0363 -6.9982 -113.3612 -104.6188 6.3041 -0.1047 110.8181 -97.0932 156.7638 123.2574 17.1145 33.4174 -72.7256 -156.115 -32.0798 67.5743 -88.6971 164.853 55.9262 152.5599 46.1099 -62.8169 51.2636 -55.1863 -164.1131 -107.0436 103.9752 -3.5623 -14.7663 -163.7475 88.715 -61.8725 149.864 35.1945 -165.2355 46.501 -68.1685 -145.4281 -42.4747 64.0039 102.9161 -154.1306 -47.6519 -18.426 -157.8486 83.6304 -124.0315 96.5459 -21.975 -9.6606 137.1675 -109.6726 91.9436 -121.2282 -8.0684 94.6003 -22.2543 -101.4263 11.6552 40.1557 177.6266 -62.8822 159.1006 9.4822 -98.5591 18.7353 -130.883 121.0756 -89.0827 121.2989 13.2576 -52.3776 64.6779 167.943 -167.0328 -49.9773 53.2878 90.3549 -152.5896 -49.3245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00020 0.00027 0.00034 0.00084 0.00093 0.00108 0.00115 0.00120 0.00139 0.00149 0.00167 0.00197 0.00217 0.00234 0.00246 0.00279 0.00297 0.00322 0.00354 0.00372 0.00396 0.00407 0.00433 0.00449 0.00473 0.00500 0.00515 0.00544 0.00576 0.00595 0.00633 0.00645 0.00668 0.00674 0.00709 0.00717 0.00777 0.00814 0.00820 0.00835 0.00876 0.00914 0.00926 0.00942 0.00970 0.01010 0.01015 0.01034 0.01057 0.01078 0.01090 0.01135 0.01162 0.01174 0.01216 0.01265 0.01308 0.01329 0.01365 0.01365 0.01409 0.01418 0.01474 0.01477 0.01556 0.01561 0.01613 0.01645 0.01678 0.01766 0.01811 0.01881 0.01917 0.01952 0.02006 0.02148 0.02215 0.02298 0.02409 0.02554 0.02688 0.02967 0.03127 0.03204 0.03468 0.03694 0.04103 0.04218 0.04322 0.04389 0.04499 0.04540 0.04924 0.05057 0.05245 0.05284 0.05511 0.05598 0.05987 0.06250 0.06364 0.06507 0.08542 0.12230 0.13553 0.17744 0.21192 0.23753 0.25969 0.29842 0.31872 0.33199 0.35133 0.36655 0.37208 0.38391 0.38578 0.39704 0.40611 0.42105 0.42947 0.43446 0.43633 0.44012 0.44723 0.44929 0.45536 0.45896 0.46121 0.46637 0.46852 0.47861 0.48849 0.50322 0.52302 0.52578 0.52652 0.52660 0.52748 0.52804 Angle between quadratic step and forces= 72.70 degrees. 1 2 3 0.00190888 0.00000708 0.00000000 0.00000880 0.00000171 0.00000171 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 R54 R55 R56 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 A114 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 2.72762 2.65552 2.70619 2.72040 3.43379 3.38400 1.87014 2.91787 1.82394 1.85730 3.38035 1.85941 1.82383 3.40810 3.39141 1.92737 1.96854 1.93073 2.95419 2.81707 1.85576 3.43028 1.86954 3.30616 1.82326 1.87018 3.52317 3.33570 3.29057 1.83237 1.84916 3.45271 3.51602 1.82588 1.86754 3.31512 1.84975 1.85050 3.47853 3.46592 1.84886 1.84637 3.50662 1.82363 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-2.85982 1.54628 -1.08010 2.61671 0.61401 -2.88418 0.81263 -1.19007 -2.53643 -0.74171 1.11682 1.79777 -2.69070 -0.83216 -0.32190 -2.75528 1.45954 -2.16834 1.68145 -0.38691 -0.16786 2.39558 -1.91177 1.60690 -2.11285 -0.13702 1.64009 -0.39882 -1.77513 0.19966 0.71156 3.10801 -1.08747 2.77640 0.16381 -1.72191 0.32881 -2.28377 2.11369 -1.55384 2.11677 0.23105 -0.91514 1.12909 2.93091 -2.91656 -0.87233 0.92950 1.57516 -2.66380 -0.86197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000007 0.011166 0.001915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.416674e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2111.8087887011 49 49 49 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) -0.0592121869 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.443393 0.000000 1.405243 2.314228 0.000000 1.432052 2.306517 2.301485 0.000000 1.439573 2.379842 2.328766 2.378124 0.000000 6.009223 4.705989 6.611126 6.928538 6.200926 0.000000 5.011260 5.172769 5.509138 6.146428 3.811939 6.072672 0.000000 6.845806 6.015693 7.565263 7.915430 6.314065 3.248052 4.296616 0.000000 6.501253 5.531282 7.155709 7.586187 6.166639 2.318862 4.649919 0.983956 0.000000 3.483660 4.211276 3.340759 4.675620 2.564619 6.901951 2.863767 6.361349 6.319948 0.000000 3.621148 4.099135 3.267016 4.951235 3.024437 6.425745 3.174087 6.118345 5.961454 1.019919 0.000000 7.536140 6.750565 8.143517 8.679351 6.966509 3.823411 4.559703 0.965129 1.548224 6.693375 6.387583 0.000000 4.124486 4.708604 4.232864 5.291995 2.979310 6.848445 1.934988 5.825350 5.932536 1.041707 1.679150 6.110036 0.000000 5.992665 4.805462 6.480927 7.063411 6.056017 0.965188 5.508611 2.772630 1.794655 6.401611 5.863278 3.201384 6.301658 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6.240043 6.157181 6.254428 6.233688 6.777590 5.337806 6.302082 7.114607 5.820037 0.000000 3.804981 3.195846 4.266720 5.103794 3.440053 3.476757 2.981633 3.377743 3.036432 3.472222 3.088280 3.881058 3.381367 2.966461 2.126678 3.722887 4.235627 5.763283 6.460720 6.138025 4.433022 3.903603 5.057741 2.985601 3.652202 2.142437 6.814395 6.514148 6.450669 5.465497 5.495606 5.454595 5.820943 6.446367 5.001574 6.163171 7.040399 5.778013 0.988738 0.000000 2.792276 1.870624 3.213046 4.036840 3.034278 3.497916 4.211659 4.567407 4.017365 3.773852 3.350223 5.170780 4.071199 3.292729 2.342080 4.795529 5.166600 6.180501 6.923351 6.331151 3.796574 3.014648 4.373152 3.099534 3.370136 2.198692 6.645892 6.167039 6.293549 6.119586 5.915800 6.079537 5.747049 6.282693 4.810328 5.458037 6.234832 4.933865 0.972397 1.553347 0.000000 4.704536 4.363239 5.391015 5.858152 3.843647 4.336764 1.788803 2.773117 2.984773 3.719120 3.709991 3.268373 3.144988 3.837872 3.322450 2.745656 3.149983 4.702985 5.301217 5.303084 4.769126 4.565026 5.316422 4.118890 4.944440 3.534093 6.360355 6.258156 6.063627 4.406132 4.719974 4.307616 5.563399 6.318274 4.960167 6.320401 7.261082 6.140042 2.742629 1.755708 3.141856 0.000000 5.465441 4.921951 6.180828 6.587386 4.720489 3.868223 2.567059 1.803489 2.152528 4.660328 4.558636 2.335195 4.078119 3.350261 3.075105 3.549015 3.964480 5.195800 5.659384 5.875451 5.009117 4.883488 5.672851 4.744856 5.577602 4.081093 7.045280 6.907685 6.842472 5.185613 5.582395 4.994431 6.479014 7.262353 5.885153 6.872888 7.787222 6.768844 3.064822 2.171155 3.573631 0.982396 0.000000 4.246763 3.932908 5.148936 5.244548 3.355028 4.441249 2.166560 3.201143 3.389855 3.846713 4.008841 3.879623 3.349848 4.143110 3.614099 3.016430 3.123857 3.875757 4.482543 4.435177 3.950066 3.856138 4.434952 4.594272 5.321392 3.972531 5.493809 5.353367 5.280136 4.021506 4.272509 3.756391 5.009613 5.835764 4.420529 5.417132 6.357283 5.313966 3.001342 2.094685 3.100936 0.984516 1.578320 0.000000 3.568628 3.445362 4.788847 4.153064 2.717139 5.190354 3.349255 4.607570 4.708051 4.261952 4.661695 5.415391 3.985888 5.175804 4.610054 3.894319 3.590978 2.738075 3.413702 3.041561 2.782420 2.907671 2.983103 5.474423 6.005453 4.877072 3.933473 3.684134 3.873030 3.727418 3.737450 3.215900 4.076763 4.978985 3.536665 3.758729 4.700283 3.790435 3.878812 3.242363 3.516509 2.705090 3.242675 1.738270 0.000000 4.214868 4.285273 5.451672 4.600144 3.229186 6.051023 3.628033 5.164348 5.404983 4.719659 5.270497 5.946755 4.342052 6.047883 5.535263 4.046919 3.524594 1.765177 2.440419 2.162482 3.297043 3.614310 3.292539 6.242418 6.791756 5.723651 3.340028 3.262643 3.395474 3.255675 3.347983 2.554190 3.869661 4.824528 3.557170 3.745427 4.662388 3.951553 4.826586 4.134179 4.483774 3.313315 3.820467 2.370712 0.982423 0.000000 2.056083 2.493462 3.178423 2.842011 0.989635 5.718150 3.429262 5.618592 5.544094 3.032750 3.487831 6.330443 3.137804 5.616918 4.818271 3.681089 3.456869 3.629261 4.511143 3.579707 3.280346 2.955804 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3.509560 3.237939 3.265069 3.583485 4.541248 3.467451 3.533119 4.026723 2.102028 4.132565 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5918,-2.0571,.7757;-.4332,-2.3943,-.183;.2377,-2.6009,2.0222;1.7956,-2.6923,.3305;.7504,-.631,.891;-4.3495,-1.3314,-2.5662;-1.3082,2.5768,.9487;-4.1365,1.8903,-2.2121;-4.3931,.9445,-2.1239;-.458,.5709,2.8074;-1.3546,.1017,2.9353;-4.8881,2.3891,-1.8691;-.6247,1.5239,2.4213;-4.6618,-.8039,-1.8207;-4.0122,-.9652,-1.1022;-.7803,2.8383,1.7354;.1329,3.0166,1.3991;2.328,2.5147,-1.7229;2.5565,3.0128,-2.517;3.0737,1.8864,-1.5541;.3566,-1.5898,-2.8793;-.0372,-2.0418,-2.1171;1.3186,-1.6858,-2.7283;-2.7048,-.6846,2.9836;-2.5546,-1.548,3.3905;-2.8316,-.8643,2.0201;4.165,.654,-.9861;3.8162,-.1799,-1.3617;3.8846,.6367,-.0481;1.8197,3.1849,.9663;2.2645,2.3835,1.3086;1.9434,3.1154,-.0004;3.0452,.7222,1.5804;3.4671,.4331,2.3988;2.2796,.1234,1.4379;3.017,-1.7228,-1.9695;3.6404,-2.3578,-2.345;2.696,-2.1297,-1.1441;-2.821,-.9277,.267;-2.5332,.0001,.0827;-2.0435,-1.4739,.0601;-2.0874,1.6394,-.3605;-2.7779,1.8503,-1.0267;-1.2784,1.3864,-.8613;.2537,.7586,-1.3905;.9692,1.3932,-1.6155;.5916,-.1332,.0505;.2804,.0411,-2.0591;.0258,.0614,2.0656; 0.2350808 0.1713605 0.1624656 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= 598 RedAO= T EigKep= 5.91D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 604 604 604 604 604 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94528156551 -1471.94528157 1 1.467088928057e+03 -7.707207683187e+03 2.656407158803e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15275 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.61D-14 1.00D-09 XBig12= 7.03D+01 1.05D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.61D-14 1.00D-09 XBig12= 2.68D+00 1.26D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 3.70D-02 1.66D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.01D-04 7.18D-04. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 1.73D-07 2.49D-05. 88 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 2.13D-10 1.17D-06. 8 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 1.83D-13 3.94D-08. 3 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 1.97D-16 2.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 834 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.463 0.793 187.189 0.561 -1.207 185.199 173.072 -0.229 174.091 -0.098 -1.681 174.482 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32139.800S Fri Jul 19 04:09:12 2024 -24.65123 -24.64587 -24.64062 -19.17033 -19.13805 -19.13491 -19.13138 -19.12906 -19.12700 -19.12484 -19.12417 -19.12323 -19.12281 -19.12246 -19.11980 -19.11840 -19.11626 -19.11524 -6.85740 -1.19976 -1.15793 -1.15423 -1.07580 -1.03089 -1.02858 -1.02625 -1.02200 -1.01974 -1.01772 -1.01537 -1.01020 -1.00883 -1.00510 -1.00096 -0.99799 -0.99465 -0.99238 -0.58107 -0.57027 -0.56669 -0.54858 -0.54698 -0.54523 -0.54345 -0.54137 -0.54039 -0.53469 -0.53294 -0.53078 -0.52825 -0.52657 -0.52517 -0.52159 -0.51932 -0.50298 -0.49593 -0.44631 -0.43808 -0.43599 -0.43269 -0.42716 -0.42095 -0.41719 -0.41540 -0.40875 -0.40744 -0.40457 -0.40291 -0.39924 -0.39448 -0.39049 -0.38831 -0.38227 -0.37828 -0.37334 -0.37238 -0.36197 -0.33898 -0.33274 -0.33155 -0.33003 -0.32853 -0.32758 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1.57204 1.58341 1.59105 1.59694 1.59923 1.60921 1.61636 1.62292 1.62627 1.63100 1.64465 1.65811 1.66886 1.67897 1.68667 1.69716 1.70310 1.70980 1.71860 1.73198 1.74280 1.74905 1.75307 1.76589 1.76894 1.77441 1.79176 1.80495 1.80813 1.82242 1.84280 1.85392 1.86243 1.87594 1.88545 1.92998 2.01060 2.02375 2.02757 2.03806 2.04439 2.04797 2.06814 2.07184 2.15139 2.16583 2.20017 2.20645 2.22081 2.23136 2.24830 2.25762 2.26828 2.28835 2.30536 2.31922 2.32514 2.32649 2.33148 2.33749 2.35192 2.36000 2.39365 2.39818 2.40726 2.41446 2.43418 2.46865 2.48346 2.49562 2.51950 2.54431 2.55882 2.57013 2.58634 2.59570 2.59789 2.60756 2.66414 2.67702 2.68592 2.70459 2.71980 2.73393 2.73652 2.74675 2.74994 2.75875 2.76725 2.77316 2.77995 2.79892 2.80928 2.81937 2.82951 2.83445 2.83923 2.86312 2.87059 2.91907 2.92802 2.95717 3.00873 3.06839 3.07227 3.08236 3.08654 3.09180 3.09944 3.10552 3.11234 3.11435 3.12222 3.12500 3.12822 3.13356 3.13719 3.14221 3.14673 3.15070 3.15373 3.15849 3.17193 3.17552 3.18168 3.18556 3.19361 3.19968 3.20444 3.22527 3.22812 3.24601 3.28118 3.29029 3.30663 3.30782 3.31299 3.31595 3.31929 3.32663 3.32965 3.34749 3.35207 3.35726 3.36423 3.37028 3.39347 3.51158 3.56944 3.68381 3.69373 3.69988 3.71216 3.71601 3.71732 3.72599 3.74978 3.75555 3.75885 3.76676 3.77979 3.79135 3.80028 3.81069 3.81990 3.83158 3.85005 3.86290 3.88365 3.88920 3.89682 3.90945 3.91397 3.91744 3.92380 3.92748 3.93266 3.93999 3.94740 3.95281 3.95808 3.96837 3.97209 3.97684 3.98577 3.99566 4.01431 4.09315 4.22169 4.23355 4.39234 4.65517 4.66274 4.98901 5.00381 5.01071 5.01251 5.02750 5.03439 5.04593 5.05656 5.06367 5.07553 5.11430 5.16085 5.16760 5.23699 5.25575 5.36518 5.37043 5.38594 5.40985 5.41440 5.42188 5.42749 5.44592 5.46642 5.48126 5.48661 5.50972 5.54847 5.55987 5.64579 5.65511 5.65927 5.66316 5.67178 5.67463 5.68339 5.70012 5.70667 5.71709 5.73298 5.73857 5.75451 5.75695 5.76522 5.78133 6.35002 6.36580 6.39755 6.43344 6.45930 6.48866 6.54469 6.63389 6.67372 14.59178 49.87359 49.87573 49.89610 49.90373 49.90946 49.91955 49.92377 49.93095 49.94779 49.95125 49.95810 49.96370 49.97506 49.98364 50.01408 66.84856 66.86569 66.87386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F 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 1.107732 -0.465352 -0.476758 -0.447215 -1.031138 0.313597 0.369401 -0.735985 0.420253 -0.719834 0.507376 0.315546 0.502343 -0.724640 0.406383 -0.746750 0.396432 -0.776391 0.366074 0.383519 -0.666788 0.309843 0.360069 -0.699982 0.313454 0.381391 -0.720390 0.372813 0.358308 -0.696170 0.339301 0.357758 -0.709732 0.349405 0.367696 -0.664957 0.344488 0.319237 -0.685528 0.391885 0.308779 -0.875527 0.490528 0.414951 -0.881158 0.448889 0.493685 0.406557 0.506603 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.107732 -0.465352 -0.476758 -0.447215 -0.537452 -0.000186 0.796488 -0.004660 0.019083 -0.026799 0.003124 -0.005138 0.010731 0.000889 0.007369 -0.001232 0.015136 0.029952 -0.025712 -0.00000 1.00136021e+00 -6.23432054e-01 -9.97484336e-01 1.86463452e+02 7.92795300e-01 1.87189139e+02 5.60638211e-01 -1.20717477e+00 1.85198879e+02 -11.0878 -7.7131 -0.0012 -0.0009 -0.0007 4.6069 18.0055 27.3727 33.7187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7133 27.1026 33.6822 39.6380 47.7826 50.9823 51.3613 56.4211 59.2299 61.5787 68.9278 71.5837 75.0951 77.9594 80.8400 87.0226 95.1922 98.5509 113.1300 130.8852 143.9755 156.4691 163.7334 169.1833 171.9455 179.0233 182.5310 187.6500 190.0255 195.6833 204.8707 210.5046 212.7527 224.3280 232.0819 235.3491 241.6623 247.4550 249.6101 253.4784 259.0892 266.5060 272.2817 289.3993 295.1757 316.5371 321.9587 339.3606 358.1200 376.2403 376.3790 397.9603 409.3517 423.1742 433.9094 435.2434 459.6449 468.6552 501.0447 508.5735 514.8470 522.0290 529.0048 540.6987 558.6882 575.7550 583.5044 609.5774 617.2465 620.7582 635.8453 663.7910 666.0063 682.8069 695.5952 700.2983 712.7624 716.2677 735.0694 743.8633 752.1756 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF90/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 15-agua-BF3/ CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2111.8087887011 49 49 49 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) -0.0592121869 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.443393 0.000000 1.405243 2.314228 0.000000 1.432052 2.306517 2.301485 0.000000 1.439573 2.379842 2.328766 2.378124 0.000000 6.009223 4.705989 6.611126 6.928538 6.200926 0.000000 5.011260 5.172769 5.509138 6.146428 3.811939 6.072672 0.000000 6.845806 6.015693 7.565263 7.915430 6.314065 3.248052 4.296616 0.000000 6.501253 5.531282 7.155709 7.586187 6.166639 2.318862 4.649919 0.983956 0.000000 3.483660 4.211276 3.340759 4.675620 2.564619 6.901951 2.863767 6.361349 6.319948 0.000000 3.621148 4.099135 3.267016 4.951235 3.024437 6.425745 3.174087 6.118345 5.961454 1.019919 0.000000 7.536140 6.750565 8.143517 8.679351 6.966509 3.823411 4.559703 0.965129 1.548224 6.693375 6.387583 0.000000 4.124486 4.708604 4.232864 5.291995 2.979310 6.848445 1.934988 5.825350 5.932536 1.041707 1.679150 6.110036 0.000000 5.992665 4.805462 6.480927 7.063411 6.056017 0.965188 5.508611 2.772630 1.794655 6.401611 5.863278 3.201384 6.301658 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4.723535 5.897898 5.722211 5.436266 6.137570 6.292768 6.660286 6.225256 5.188694 4.757539 6.495802 6.290716 4.697945 5.114200 4.606851 0.000000 2.960447 2.005445 4.185908 3.126224 3.414567 4.393392 5.687306 5.681012 5.281258 5.590462 5.644217 6.574630 5.801382 4.796578 4.241382 6.261688 6.162740 5.148897 5.695274 5.042369 0.969650 0.000000 3.597848 3.170092 4.957112 3.255326 3.812476 5.681489 6.212139 6.543185 6.317285 6.236431 6.512949 7.474455 6.371613 6.112882 5.619705 6.693122 6.368224 4.435568 4.863565 4.149716 0.978535 1.529244 0.000000 4.198369 4.255684 3.640788 5.596730 4.039918 5.824394 4.089983 5.972849 5.620565 2.579804 1.563293 6.145208 3.085543 5.188981 4.299010 4.203895 4.925651 7.597170 8.462280 7.784131 6.675718 5.914021 7.058135 0.000000 4.122623 4.241033 3.283009 5.440302 4.244047 6.224955 4.952737 6.761108 6.324594 3.037333 2.090199 6.972045 3.755072 5.670115 4.758964 5.012711 5.658955 8.154327 9.045653 8.241500 6.912780 6.075743 7.242995 0.966213 0.000000 3.832832 3.598159 3.526512 5.254206 3.763006 4.853516 3.912769 5.215591 4.783633 2.883260 1.988069 5.471815 3.276391 4.255061 3.339577 4.242435 4.922916 7.214570 8.040523 7.430632 5.890238 5.129493 6.359806 0.988259 1.556242 0.000000 4.818936 5.574968 5.921799 4.306439 4.102908 8.884490 6.115264 8.482067 8.638283 5.980780 6.793253 9.260066 5.942086 8.985209 8.336719 6.052552 5.246794 2.716529 3.239532 1.741292 4.808579 5.119046 4.075753 8.046444 8.316060 7.764974 0.000000 4.299951 4.934600 5.487944 3.641258 3.831079 8.333968 6.260770 8.261608 8.320964 6.017818 6.729118 9.089717 6.077503 8.513332 7.871945 6.311063 5.604167 3.099401 3.621460 2.204070 4.032332 4.345794 3.220760 7.852449 8.064916 7.489899 0.978847 0.000000 4.333350 5.277154 5.297879 3.948340 3.508817 8.832579 5.632317 8.401936 8.539602 5.197714 6.052744 9.129526 5.217169 8.846398 8.126268 5.457935 4.672652 2.958939 3.675000 2.118350 5.041819 5.180320 4.377466 7.372767 7.619728 7.185932 0.979243 1.548308 0.000000 5.387246 6.125606 6.090366 5.911486 3.963520 8.422200 3.186507 6.874153 7.291605 3.925617 4.843416 7.325793 3.294057 8.104751 7.450637 2.733387 1.749547 2.817724 3.564580 3.100159 6.302895 6.346108 6.133929 6.285979 6.885588 6.256251 3.964555 4.552767 3.433098 0.000000 4.775020 5.685875 5.427808 5.190358 3.399062 8.518125 3.595983 7.321931 7.627335 3.597786 4.577151 7.826711 3.213177 8.241665 7.511435 3.108000 2.225478 3.035018 3.888005 3.016072 6.079887 6.051103 5.809521 6.075614 6.558575 6.084770 3.445088 4.013651 2.741637 0.978374 0.000000 5.402234 6.003165 6.298906 5.818980 4.031492 8.121431 3.429870 6.584655 7.026653 4.486098 5.345785 7.119647 3.872031 7.893229 7.303021 3.241641 2.290492 1.864383 2.592287 2.280789 5.739759 5.916049 5.557320 6.704515 7.312849 6.536152 3.459111 4.027373 3.148744 0.977055 1.533676 0.000000 3.793572 4.992089 4.372615 3.844761 2.751758 8.723086 4.773956 8.205104 8.312614 3.714931 4.645257 8.809947 3.849411 8.561190 7.736244 4.374489 3.711961 3.826190 4.719623 3.343834 5.697584 5.550865 5.229220 6.083638 6.307769 6.102993 2.801038 3.172458 1.834085 2.818483 1.855622 3.072516 0.000000 4.135553 5.465496 4.446983 4.103579 3.284180 9.426694 5.431539 9.010966 9.082878 3.948725 4.862706 9.583855 4.234771 9.241902 8.375605 4.925981 4.334827 4.755957 5.625750 4.229856 6.451725 6.228801 5.949176 6.299516 6.416337 6.442026 3.463150 3.826085 2.490513 3.512577 2.537484 3.907980 0.965021 0.000000 2.835868 4.040504 3.454365 3.064112 1.790738 7.880011 4.373907 7.590197 7.608317 3.093596 3.930655 8.212604 3.371000 7.724135 6.871969 4.101488 3.602846 3.963820 4.905821 3.562420 5.027073 4.763834 4.642705 5.280818 5.475060 5.238233 3.116439 3.207993 2.246675 3.131534 2.263822 3.336737 0.982272 1.558555 0.000000 3.678262 3.942895 4.942538 2.778831 3.809403 7.400987 6.760871 8.017831 7.877085 6.336771 6.818835 8.911187 6.563663 7.735054 7.122893 6.996330 6.490514 4.300205 4.789312 3.633431 2.814851 3.074401 1.860597 7.638754 7.733227 7.131618 2.816690 1.840759 3.164085 5.842701 5.307826 5.332697 4.310459 4.891980 3.944923 0.000000 4.373076 4.611953 5.541652 3.267119 4.669675 8.058581 7.725792 8.862507 8.688606 7.205666 7.673429 9.772209 7.481772 8.462659 7.876930 7.949341 7.430038 5.084389 5.481600 4.354323 3.414492 3.698211 2.447274 8.453203 8.481191 7.948083 3.345579 2.396050 3.781903 6.708312 6.141824 6.191388 5.024925 5.506614 4.724316 0.965904 0.000000 2.849320 3.284141 4.036117 1.817084 3.189476 7.231756 6.524105 7.998956 7.788843 5.731884 6.166657 8.857999 6.089942 7.506857 6.808606 6.712404 6.286575 4.694760 5.324419 4.054569 2.962294 2.902578 2.145697 6.949471 6.962010 6.493643 3.151456 2.259150 3.204166 5.784966 5.154621 5.420796 3.959507 4.440028 3.452023 0.974619 1.544769 0.000000 3.630566 2.838070 3.903277 4.942687 3.637617 3.244444 3.877458 3.977161 3.419554 3.779226 3.214036 4.453982 3.933801 2.786161 1.815226 4.528071 5.056127 6.505585 7.224729 6.781116 4.520448 3.830737 5.165588 2.729916 3.195538 1.754285 7.271581 6.874911 6.892864 6.240043 6.157181 6.254428 6.233688 6.777590 5.337806 6.302082 7.114607 5.820037 0.000000 3.804981 3.195846 4.266720 5.103794 3.440053 3.476757 2.981633 3.377743 3.036432 3.472222 3.088280 3.881058 3.381367 2.966461 2.126678 3.722887 4.235627 5.763283 6.460720 6.138025 4.433022 3.903603 5.057741 2.985601 3.652202 2.142437 6.814395 6.514148 6.450669 5.465497 5.495606 5.454595 5.820943 6.446367 5.001574 6.163171 7.040399 5.778013 0.988738 0.000000 2.792276 1.870624 3.213046 4.036840 3.034278 3.497916 4.211659 4.567407 4.017365 3.773852 3.350223 5.170780 4.071199 3.292729 2.342080 4.795529 5.166600 6.180501 6.923351 6.331151 3.796574 3.014648 4.373152 3.099534 3.370136 2.198692 6.645892 6.167039 6.293549 6.119586 5.915800 6.079537 5.747049 6.282693 4.810328 5.458037 6.234832 4.933865 0.972397 1.553347 0.000000 4.704536 4.363239 5.391015 5.858152 3.843647 4.336764 1.788803 2.773117 2.984773 3.719120 3.709991 3.268373 3.144988 3.837872 3.322450 2.745656 3.149983 4.702985 5.301217 5.303084 4.769126 4.565026 5.316422 4.118890 4.944440 3.534093 6.360355 6.258156 6.063627 4.406132 4.719974 4.307616 5.563399 6.318274 4.960167 6.320401 7.261082 6.140042 2.742629 1.755708 3.141856 0.000000 5.465441 4.921951 6.180828 6.587386 4.720489 3.868223 2.567059 1.803489 2.152528 4.660328 4.558636 2.335195 4.078119 3.350261 3.075105 3.549015 3.964480 5.195800 5.659384 5.875451 5.009117 4.883488 5.672851 4.744856 5.577602 4.081093 7.045280 6.907685 6.842472 5.185613 5.582395 4.994431 6.479014 7.262353 5.885153 6.872888 7.787222 6.768844 3.064822 2.171155 3.573631 0.982396 0.000000 4.246763 3.932908 5.148936 5.244548 3.355028 4.441249 2.166560 3.201143 3.389855 3.846713 4.008841 3.879623 3.349848 4.143110 3.614099 3.016430 3.123857 3.875757 4.482543 4.435177 3.950066 3.856138 4.434952 4.594272 5.321392 3.972531 5.493809 5.353367 5.280136 4.021506 4.272509 3.756391 5.009613 5.835764 4.420529 5.417132 6.357283 5.313966 3.001342 2.094685 3.100936 0.984516 1.578320 0.000000 3.568628 3.445362 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3.509560 3.237939 3.265069 3.583485 4.541248 3.467451 3.533119 4.026723 2.102028 4.132565 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5918,-2.0571,.7757;-.4332,-2.3943,-.183;.2377,-2.6009,2.0222;1.7956,-2.6923,.3305;.7504,-.631,.891;-4.3495,-1.3314,-2.5662;-1.3082,2.5768,.9487;-4.1365,1.8903,-2.2121;-4.3931,.9445,-2.1239;-.458,.5709,2.8074;-1.3546,.1017,2.9353;-4.8881,2.3891,-1.8691;-.6247,1.5239,2.4213;-4.6618,-.8039,-1.8207;-4.0122,-.9652,-1.1022;-.7803,2.8383,1.7354;.1329,3.0166,1.3991;2.328,2.5147,-1.7229;2.5565,3.0128,-2.517;3.0737,1.8864,-1.5541;.3566,-1.5898,-2.8793;-.0372,-2.0418,-2.1171;1.3186,-1.6858,-2.7283;-2.7048,-.6846,2.9836;-2.5546,-1.548,3.3905;-2.8316,-.8643,2.0201;4.165,.654,-.9861;3.8162,-.1799,-1.3617;3.8846,.6367,-.0481;1.8197,3.1849,.9663;2.2645,2.3835,1.3086;1.9434,3.1154,-.0004;3.0452,.7222,1.5804;3.4671,.4331,2.3988;2.2796,.1234,1.4379;3.017,-1.7228,-1.9695;3.6404,-2.3578,-2.345;2.696,-2.1297,-1.1441;-2.821,-.9277,.267;-2.5332,.0001,.0827;-2.0435,-1.4739,.0601;-2.0874,1.6394,-.3605;-2.7779,1.8503,-1.0267;-1.2784,1.3864,-.8613;.2537,.7586,-1.3905;.9692,1.3932,-1.6155;.5916,-.1332,.0505;.2804,.0411,-2.0591;.0258,.0614,2.0656; 0.2350808 0.1713605 0.1624656 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= 598 RedAO= T EigKep= 5.91D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 604 604 604 604 604 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94528156537 -1471.94528157 1 1.467088913448e+03 -7.707207680172e+03 2.656407170396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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. PT332.900S Fri Jul 19 04:09:36 2024 -24.65123 -24.64587 -24.64062 -19.17033 -19.13805 -19.13491 -19.13138 -19.12906 -19.12700 -19.12484 -19.12417 -19.12323 -19.12281 -19.12246 -19.11980 -19.11840 -19.11626 -19.11524 -6.85740 -1.19976 -1.15793 -1.15423 -1.07580 -1.03089 -1.02858 -1.02625 -1.02200 -1.01974 -1.01772 -1.01537 -1.01020 -1.00883 -1.00510 -1.00096 -0.99799 -0.99465 -0.99238 -0.58107 -0.57027 -0.56669 -0.54858 -0.54698 -0.54523 -0.54345 -0.54137 -0.54039 -0.53469 -0.53294 -0.53078 -0.52825 -0.52657 -0.52517 -0.52159 -0.51932 -0.50298 -0.49593 -0.44631 -0.43808 -0.43599 -0.43269 -0.42716 -0.42095 -0.41719 -0.41540 -0.40875 -0.40744 -0.40457 -0.40291 -0.39924 -0.39448 -0.39049 -0.38831 -0.38227 -0.37828 -0.37334 -0.37238 -0.36197 -0.33898 -0.33274 -0.33155 -0.33003 -0.32853 -0.32758 -0.32618 -0.32448 -0.32423 -0.32295 -0.31981 -0.31804 -0.31790 -0.31634 -0.00676 0.01440 0.01999 0.02379 0.04270 0.05101 0.05674 0.06132 0.07039 0.08106 0.08807 0.09475 0.10087 0.10221 0.10915 0.11007 0.11374 0.12065 0.12407 0.13167 0.13800 0.14091 0.14369 0.14457 0.15014 0.15140 0.15713 0.15858 0.16841 0.16868 0.17443 0.17587 0.17807 0.17980 0.18136 0.18993 0.19062 0.19282 0.19960 0.20227 0.20533 0.21107 0.21551 0.21740 0.22463 0.22748 0.23112 0.23303 0.23490 0.23740 0.24372 0.24523 0.24709 0.25104 0.25372 0.25464 0.25997 0.26384 0.26493 0.26771 0.26914 0.27140 0.27292 0.27508 0.28115 0.28218 0.28655 0.28853 0.28979 0.29348 0.29560 0.29911 0.30235 0.30622 0.30855 0.31104 0.31349 0.31904 0.32374 0.32725 0.33369 0.33899 0.34841 0.35337 0.36313 0.36784 0.37259 0.38662 0.39300 0.39687 0.40122 0.41075 0.43050 0.43481 0.44396 0.44562 0.45672 0.46490 0.47137 0.47655 0.47959 0.48785 0.49261 0.50313 0.50418 0.51848 0.51913 0.52540 0.52742 0.53789 0.55009 0.55409 0.56311 0.56937 0.57162 0.57905 0.58081 0.58635 0.59291 0.60013 0.60396 0.60617 0.61580 0.62444 0.62466 0.63258 0.63628 0.64363 0.65002 0.65368 0.66481 0.66992 0.67320 0.68142 0.69210 0.69337 0.69763 0.70386 0.73017 0.73493 0.74985 0.75795 0.76706 0.82758 0.93891 0.95045 0.95392 0.95721 0.96519 0.97229 0.97655 0.97904 0.99057 0.99246 1.00524 1.01487 1.01812 1.01929 1.02670 1.03391 1.03762 1.03930 1.04559 1.04908 1.05272 1.05783 1.06882 1.07464 1.08218 1.08330 1.08618 1.09410 1.10253 1.10606 1.10903 1.11568 1.12070 1.12445 1.13168 1.14170 1.14690 1.15415 1.15765 1.17979 1.18325 1.18869 1.20469 1.21088 1.22208 1.22626 1.24267 1.24850 1.25605 1.27021 1.27264 1.28884 1.29198 1.29940 1.30248 1.30898 1.31605 1.32053 1.32819 1.33701 1.33815 1.34778 1.35191 1.35760 1.36110 1.37035 1.37236 1.37998 1.38502 1.39777 1.40127 1.40364 1.40848 1.41490 1.42060 1.42405 1.42957 1.43389 1.43681 1.44314 1.45020 1.45402 1.46460 1.46923 1.47847 1.48154 1.48751 1.49735 1.50086 1.50959 1.51113 1.52151 1.53380 1.54297 1.55384 1.56131 1.57111 1.57204 1.58341 1.59106 1.59694 1.59923 1.60921 1.61636 1.62292 1.62627 1.63100 1.64465 1.65811 1.66886 1.67897 1.68667 1.69716 1.70310 1.70980 1.71860 1.73198 1.74280 1.74905 1.75307 1.76589 1.76894 1.77441 1.79176 1.80495 1.80813 1.82242 1.84280 1.85392 1.86243 1.87594 1.88545 1.92998 2.01060 2.02375 2.02757 2.03806 2.04439 2.04797 2.06814 2.07184 2.15139 2.16583 2.20017 2.20645 2.22081 2.23136 2.24830 2.25762 2.26828 2.28835 2.30536 2.31922 2.32514 2.32649 2.33148 2.33749 2.35192 2.36000 2.39365 2.39818 2.40726 2.41446 2.43418 2.46865 2.48346 2.49562 2.51950 2.54431 2.55882 2.57013 2.58634 2.59570 2.59789 2.60756 2.66414 2.67702 2.68592 2.70459 2.71980 2.73393 2.73652 2.74675 2.74994 2.75875 2.76725 2.77316 2.77995 2.79892 2.80928 2.81937 2.82951 2.83445 2.83923 2.86312 2.87059 2.91907 2.92802 2.95717 3.00873 3.06839 3.07227 3.08236 3.08654 3.09180 3.09944 3.10552 3.11234 3.11435 3.12222 3.12500 3.12822 3.13356 3.13719 3.14221 3.14673 3.15070 3.15373 3.15849 3.17193 3.17552 3.18168 3.18556 3.19361 3.19968 3.20444 3.22527 3.22812 3.24601 3.28118 3.29029 3.30663 3.30782 3.31299 3.31595 3.31929 3.32663 3.32965 3.34749 3.35207 3.35726 3.36423 3.37028 3.39347 3.51158 3.56944 3.68381 3.69373 3.69988 3.71216 3.71601 3.71732 3.72599 3.74978 3.75555 3.75885 3.76676 3.77979 3.79135 3.80028 3.81069 3.81990 3.83158 3.85005 3.86290 3.88365 3.88920 3.89682 3.90945 3.91397 3.91744 3.92380 3.92748 3.93266 3.93999 3.94740 3.95281 3.95808 3.96837 3.97209 3.97684 3.98577 3.99566 4.01431 4.09315 4.22169 4.23355 4.39234 4.65517 4.66274 4.98901 5.00381 5.01071 5.01251 5.02750 5.03439 5.04593 5.05656 5.06367 5.07553 5.11430 5.16085 5.16760 5.23699 5.25575 5.36518 5.37044 5.38594 5.40985 5.41440 5.42188 5.42749 5.44592 5.46642 5.48126 5.48661 5.50972 5.54847 5.55987 5.64579 5.65511 5.65927 5.66316 5.67178 5.67463 5.68339 5.70012 5.70667 5.71709 5.73298 5.73857 5.75451 5.75695 5.76522 5.78133 6.35002 6.36580 6.39755 6.43344 6.45930 6.48866 6.54469 6.63389 6.67372 14.59178 49.87359 49.87573 49.89610 49.90373 49.90946 49.91955 49.92377 49.93095 49.94779 49.95125 49.95810 49.96370 49.97506 49.98364 50.01408 66.84856 66.86569 66.87386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F 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 1.107732 -0.465352 -0.476758 -0.447215 -1.031138 0.313598 0.369401 -0.735984 0.420253 -0.719833 0.507376 0.315545 0.502343 -0.724640 0.406383 -0.746750 0.396432 -0.776392 0.366074 0.383519 -0.666789 0.309843 0.360070 -0.699982 0.313454 0.381390 -0.720390 0.372813 0.358308 -0.696170 0.339301 0.357758 -0.709731 0.349405 0.367696 -0.664957 0.344488 0.319237 -0.685528 0.391885 0.308779 -0.875527 0.490528 0.414951 -0.881157 0.448889 0.493685 0.406556 0.506602 -0.00000 2.5452 -1.5846 -2.5354 3.9265 -125.3029 -143.3060 -124.8446 -6.5075 -4.9478 -6.3070 5.8482 -12.1548 6.3066 -6.5075 -4.9478 -6.3070 23.7288 -42.7451 21.2334 -8.9998 -27.4192 -13.7009 60.5315 -24.8907 -84.0893 11.5153 -4971.4045 -2872.2563 -2395.6883 -491.0699 87.4012 -73.2324 -150.0653 -63.3150 -120.6406 -998.0624 -985.5772 -809.7030 31.4140 -171.5145 141.3504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/CONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9452816 RMSD=2.078e-09 Dipole=1.373376,-0.7034727,-0.0730067 Quadrupole=6.3212956,4.1922008,-10.5134964,-0.2473459,5.5557858,-2.289728 PG=C01 [X(B1F3H30O15)] 0 -0.2130246944 -1.8517821317 -1.250459708 0 0.3222462312 -0.9072666044 -2.2016472827 0 -1.4193334287 -2.3648576164 -1.7567001264 0 0.7319788234 -2.9239528551 -1.1599571785 0 -0.4429577056 -1.2319081416 0.028312115 0 0.890281129 3.4998501766 -3.7511615112 0 -1.6879950115 2.0346988106 1.5481935146 0 0.229989855 4.9722630609 -0.9323218241 0 0.1743095443 4.6105677405 -1.8456926839 0 -2.811760389 -0.4097973263 0.5669940965 0 -3.2072303054 -0.0498601738 -0.3015006488 0 -0.4328833581 5.6728568244 -0.8970857161 0 -2.643861581 0.3847212469 1.2194530437 0 0.0206593836 3.7353283803 -3.4049018351 0 -0.3718286863 2.8885124399 -3.0995630504 0 -2.2435617097 1.4840707698 2.1432817368 0 -1.6132594782 1.0321695987 2.7574899025 0 2.1432896335 0.322958999 3.207986983 0 2.8933415634 0.730762991 3.6574461182 0 2.3513661702 -0.6405165436 3.1194493187 0 2.9887365905 -0.0191044233 -1.4005814049 0 2.1995646962 -0.2665520542 -1.9067415887 0 3.2262421648 -0.8445862517 -0.9318583541 0 -3.6600968139 0.5039514083 -1.6914964764 0 -3.8648329222 -0.237117475 -2.2767031829 0 -2.8014226167 0.8690731585 -2.0171059671 0 2.4021421321 -2.3450054948 2.7669747306 0 2.7224348635 -2.3990448669 1.8435931028 0 1.4383895013 -2.5059156525 2.7021168565 0 -0.6009008987 0.036866662 3.7799457404 0 -0.6431322847 -0.864364793 3.4015105406 0 0.3411134357 0.2775440915 3.6834060498 0 -0.3828294687 -2.4597160761 2.4902311391 0 -0.9363618573 -3.2456051394 2.5753522618 0 -0.4641008927 -2.1644759108 1.5569107462 0 3.1769387991 -2.4180374149 0.059928297 0 3.8388421855 -3.0854807871 -0.1622722173 0 2.3514713858 -2.7191023747 -0.3617881268 0 -1.181934165 1.4987356265 -2.2585537267 0 -1.0240077801 1.8643393265 -1.3535701611 0 -0.6279589891 0.7008313156 -2.3034543151 0 -0.660983851 2.6018035765 0.1978393964 0 -0.3383445268 3.4861018984 -0.0832681073 0 0.1364919131 2.0539431343 0.3799218797 0 1.2816552425 0.7740727971 0.6484675864 0 1.6762767104 0.6766586066 1.5428611413 0 0.2032912503 -0.5186279664 0.2584667278 0 1.9973375317 0.617206367 -0.0039762968 0 -1.8830888936 -0.7642277542 0.330729743 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] 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 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.213,-1.8518,-1.2505;.3222,-.9073,-2.2016;-1.4193,-2.3649,-1.7567;.732,-2.924,-1.16;-.443,-1.2319,.0283;.8903,3.4998,-3.7512;-1.688,2.0347,1.5482;.23,4.9723,-.9323;.1743,4.6106,-1.8457;-2.8118,-.4098,.567;-3.2072,-.0499,-.3015;-.4329,5.6729,-.8971;-2.6439,.3847,1.2195;.0207,3.7353,-3.4049;-.3718,2.8885,-3.0996;-2.2436,1.4841,2.1433;-1.6133,1.0322,2.7575;2.1433,.323,3.208;2.8933,.7308,3.6574;2.3514,-.6405,3.1194;2.9887,-.0191,-1.4006;2.1996,-.2666,-1.9067;3.2262,-.8446,-.9319;-3.6601,.504,-1.6915;-3.8648,-.2371,-2.2767;-2.8014,.8691,-2.0171;2.4021,-2.345,2.767;2.7224,-2.399,1.8436;1.4384,-2.5059,2.7021;-.6009,.0369,3.7799;-.6431,-.8644,3.4015;.3411,.2775,3.6834;-.3828,-2.4597,2.4902;-.9364,-3.2456,2.5754;-.4641,-2.1645,1.5569;3.1769,-2.418,.0599;3.8388,-3.0855,-.1623;2.3515,-2.7191,-.3618;-1.1819,1.4987,-2.2586;-1.024,1.8643,-1.3536;-.628,.7008,-2.3035;-.661,2.6018,.1978;-.3383,3.4861,-.0833;.1365,2.0539,.3799;1.2817,.7741,.6485;1.6763,.6767,1.5429;.2033,-.5186,.2585;1.9973,.6172,-.004;-1.8831,-.7642,.3307; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF90/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 15-agua-BF3/ CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2111.8087887011 49 49 49 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) -0.0592121869 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.443393 0.000000 1.405243 2.314228 0.000000 1.432052 2.306517 2.301485 0.000000 1.439573 2.379842 2.328766 2.378124 0.000000 6.009223 4.705989 6.611126 6.928538 6.200926 0.000000 5.011260 5.172769 5.509138 6.146428 3.811939 6.072672 0.000000 6.845806 6.015693 7.565263 7.915430 6.314065 3.248052 4.296616 0.000000 6.501253 5.531282 7.155709 7.586187 6.166639 2.318862 4.649919 0.983956 0.000000 3.483660 4.211276 3.340759 4.675620 2.564619 6.901951 2.863767 6.361349 6.319948 0.000000 3.621148 4.099135 3.267016 4.951235 3.024437 6.425745 3.174087 6.118345 5.961454 1.019919 0.000000 7.536140 6.750565 8.143517 8.679351 6.966509 3.823411 4.559703 0.965129 1.548224 6.693375 6.387583 0.000000 4.124486 4.708604 4.232864 5.291995 2.979310 6.848445 1.934988 5.825350 5.932536 1.041707 1.679150 6.110036 0.000000 5.992665 4.805462 6.480927 7.063411 6.056017 0.965188 5.508611 2.772630 1.794655 6.401611 5.863278 3.201384 6.301658 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3.509560 3.237939 3.265069 3.583485 4.541248 3.467451 3.533119 4.026723 2.102028 4.132565 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5918,-2.0571,.7757;-.4332,-2.3943,-.183;.2377,-2.6009,2.0222;1.7956,-2.6923,.3305;.7504,-.631,.891;-4.3495,-1.3314,-2.5662;-1.3082,2.5768,.9487;-4.1365,1.8903,-2.2121;-4.3931,.9445,-2.1239;-.458,.5709,2.8074;-1.3546,.1017,2.9353;-4.8881,2.3891,-1.8691;-.6247,1.5239,2.4213;-4.6618,-.8039,-1.8207;-4.0122,-.9652,-1.1022;-.7803,2.8383,1.7354;.1329,3.0166,1.3991;2.328,2.5147,-1.7229;2.5565,3.0128,-2.517;3.0737,1.8864,-1.5541;.3566,-1.5898,-2.8793;-.0372,-2.0418,-2.1171;1.3186,-1.6858,-2.7283;-2.7048,-.6846,2.9836;-2.5546,-1.548,3.3905;-2.8316,-.8643,2.0201;4.165,.654,-.9861;3.8162,-.1799,-1.3617;3.8846,.6367,-.0481;1.8197,3.1849,.9663;2.2645,2.3835,1.3086;1.9434,3.1154,-.0004;3.0452,.7222,1.5804;3.4671,.4331,2.3988;2.2796,.1234,1.4379;3.017,-1.7228,-1.9695;3.6404,-2.3578,-2.345;2.696,-2.1297,-1.1441;-2.821,-.9277,.267;-2.5332,.0001,.0827;-2.0435,-1.4739,.0601;-2.0874,1.6394,-.3605;-2.7779,1.8503,-1.0267;-1.2784,1.3864,-.8613;.2537,.7586,-1.3905;.9692,1.3932,-1.6155;.5916,-.1332,.0505;.2804,.0411,-2.0591;.0258,.0614,2.0656; 0.2350808 0.1713605 0.1624656 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= 598 RedAO= T EigKep= 5.91D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 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= 604 604 604 604 604 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94528156537 -1471.94528157 1 1.467088913448e+03 -7.707207680172e+03 2.656407170396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 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. PT32774.400S Fri Jul 19 04:46:23 2024 -24.65123 -24.64587 -24.64062 -19.17033 -19.13805 -19.13491 -19.13138 -19.12906 -19.12700 -19.12484 -19.12417 -19.12323 -19.12281 -19.12246 -19.11980 -19.11840 -19.11626 -19.11524 -6.85740 -1.19976 -1.15793 -1.15423 -1.07580 -1.03089 -1.02858 -1.02625 -1.02200 -1.01974 -1.01772 -1.01537 -1.01020 -1.00883 -1.00510 -1.00096 -0.99799 -0.99465 -0.99238 -0.58107 -0.57027 -0.56669 -0.54858 -0.54698 -0.54523 -0.54345 -0.54137 -0.54039 -0.53469 -0.53294 -0.53078 -0.52825 -0.52657 -0.52517 -0.52159 -0.51932 -0.50298 -0.49593 -0.44631 -0.43808 -0.43599 -0.43269 -0.42716 -0.42095 -0.41719 -0.41540 -0.40875 -0.40744 -0.40457 -0.40291 -0.39924 -0.39448 -0.39049 -0.38831 -0.38227 -0.37828 -0.37334 -0.37238 -0.36197 -0.33898 -0.33274 -0.33155 -0.33003 -0.32853 -0.32758 -0.32618 -0.32448 -0.32423 -0.32295 -0.31981 -0.31804 -0.31790 -0.31634 -0.00676 0.01440 0.01999 0.02379 0.04270 0.05101 0.05674 0.06132 0.07039 0.08106 0.08807 0.09475 0.10087 0.10221 0.10915 0.11007 0.11374 0.12065 0.12407 0.13167 0.13800 0.14091 0.14369 0.14457 0.15014 0.15140 0.15713 0.15858 0.16841 0.16868 0.17443 0.17587 0.17807 0.17980 0.18136 0.18993 0.19062 0.19282 0.19960 0.20227 0.20533 0.21107 0.21551 0.21740 0.22463 0.22748 0.23112 0.23303 0.23490 0.23740 0.24372 0.24523 0.24709 0.25104 0.25372 0.25464 0.25997 0.26384 0.26493 0.26771 0.26914 0.27140 0.27292 0.27508 0.28115 0.28218 0.28655 0.28853 0.28979 0.29348 0.29560 0.29911 0.30235 0.30622 0.30855 0.31104 0.31349 0.31904 0.32374 0.32725 0.33369 0.33899 0.34841 0.35337 0.36313 0.36784 0.37259 0.38662 0.39300 0.39687 0.40122 0.41075 0.43050 0.43481 0.44396 0.44562 0.45672 0.46490 0.47137 0.47655 0.47959 0.48785 0.49261 0.50313 0.50418 0.51848 0.51913 0.52540 0.52742 0.53789 0.55009 0.55409 0.56311 0.56937 0.57162 0.57905 0.58081 0.58635 0.59291 0.60013 0.60396 0.60617 0.61580 0.62444 0.62466 0.63258 0.63628 0.64363 0.65002 0.65368 0.66481 0.66992 0.67320 0.68142 0.69210 0.69337 0.69763 0.70386 0.73017 0.73493 0.74985 0.75795 0.76706 0.82758 0.93891 0.95045 0.95392 0.95721 0.96519 0.97229 0.97655 0.97904 0.99057 0.99246 1.00524 1.01487 1.01812 1.01929 1.02670 1.03391 1.03762 1.03930 1.04559 1.04908 1.05272 1.05783 1.06882 1.07464 1.08218 1.08330 1.08618 1.09410 1.10253 1.10606 1.10903 1.11568 1.12070 1.12445 1.13168 1.14170 1.14690 1.15415 1.15765 1.17979 1.18325 1.18869 1.20469 1.21088 1.22208 1.22626 1.24267 1.24850 1.25605 1.27021 1.27264 1.28884 1.29198 1.29940 1.30248 1.30898 1.31605 1.32053 1.32819 1.33701 1.33815 1.34778 1.35191 1.35760 1.36110 1.37035 1.37236 1.37998 1.38502 1.39777 1.40127 1.40364 1.40848 1.41490 1.42060 1.42405 1.42957 1.43389 1.43681 1.44314 1.45020 1.45402 1.46460 1.46923 1.47847 1.48154 1.48751 1.49735 1.50086 1.50959 1.51113 1.52151 1.53380 1.54297 1.55384 1.56131 1.57111 1.57204 1.58341 1.59106 1.59694 1.59923 1.60921 1.61636 1.62292 1.62627 1.63100 1.64465 1.65811 1.66886 1.67897 1.68667 1.69716 1.70310 1.70980 1.71860 1.73198 1.74280 1.74905 1.75307 1.76589 1.76894 1.77441 1.79176 1.80495 1.80813 1.82242 1.84280 1.85392 1.86243 1.87594 1.88545 1.92998 2.01060 2.02375 2.02757 2.03806 2.04439 2.04797 2.06814 2.07184 2.15139 2.16583 2.20017 2.20645 2.22081 2.23136 2.24830 2.25762 2.26828 2.28835 2.30536 2.31922 2.32514 2.32649 2.33148 2.33749 2.35192 2.36000 2.39365 2.39818 2.40726 2.41446 2.43418 2.46865 2.48346 2.49562 2.51950 2.54431 2.55882 2.57013 2.58634 2.59570 2.59789 2.60756 2.66414 2.67702 2.68592 2.70459 2.71980 2.73393 2.73652 2.74675 2.74994 2.75875 2.76725 2.77316 2.77995 2.79892 2.80928 2.81937 2.82951 2.83445 2.83923 2.86312 2.87059 2.91907 2.92802 2.95717 3.00873 3.06839 3.07227 3.08236 3.08654 3.09180 3.09944 3.10552 3.11234 3.11435 3.12222 3.12500 3.12822 3.13356 3.13719 3.14221 3.14673 3.15070 3.15373 3.15849 3.17193 3.17552 3.18168 3.18556 3.19361 3.19968 3.20444 3.22527 3.22812 3.24601 3.28118 3.29029 3.30663 3.30782 3.31299 3.31595 3.31929 3.32663 3.32965 3.34749 3.35207 3.35726 3.36423 3.37028 3.39347 3.51158 3.56944 3.68381 3.69373 3.69988 3.71216 3.71601 3.71732 3.72599 3.74978 3.75555 3.75885 3.76676 3.77979 3.79135 3.80028 3.81069 3.81990 3.83158 3.85005 3.86290 3.88365 3.88920 3.89682 3.90945 3.91397 3.91744 3.92380 3.92748 3.93266 3.93999 3.94740 3.95281 3.95808 3.96837 3.97209 3.97684 3.98577 3.99566 4.01431 4.09315 4.22169 4.23355 4.39234 4.65517 4.66274 4.98901 5.00381 5.01071 5.01251 5.02750 5.03439 5.04593 5.05656 5.06367 5.07553 5.11430 5.16085 5.16760 5.23699 5.25575 5.36518 5.37044 5.38594 5.40985 5.41440 5.42188 5.42749 5.44592 5.46642 5.48126 5.48661 5.50972 5.54847 5.55987 5.64579 5.65511 5.65927 5.66316 5.67178 5.67463 5.68339 5.70012 5.70667 5.71709 5.73298 5.73857 5.75451 5.75695 5.76522 5.78133 6.35002 6.36580 6.39755 6.43344 6.45930 6.48866 6.54469 6.63389 6.67372 14.59178 49.87359 49.87573 49.89610 49.90373 49.90946 49.91955 49.92377 49.93095 49.94779 49.95125 49.95810 49.96370 49.97506 49.98364 50.01408 66.84856 66.86569 66.87386 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F 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 1.107732 -0.465352 -0.476758 -0.447215 -1.031138 0.313598 0.369401 -0.735984 0.420253 -0.719833 0.507376 0.315545 0.502343 -0.724640 0.406383 -0.746750 0.396432 -0.776392 0.366074 0.383519 -0.666789 0.309843 0.360070 -0.699982 0.313454 0.381390 -0.720390 0.372813 0.358308 -0.696170 0.339301 0.357758 -0.709731 0.349405 0.367696 -0.664957 0.344488 0.319237 -0.685528 0.391885 0.308779 -0.875527 0.490528 0.414951 -0.881157 0.448889 0.493685 0.406556 0.506602 -0.00000 2.5452 -1.5846 -2.5354 3.9265 -125.3029 -143.3060 -124.8446 -6.5075 -4.9478 -6.3070 5.8482 -12.1548 6.3066 -6.5075 -4.9478 -6.3070 23.7288 -42.7451 21.2334 -8.9998 -27.4192 -13.7009 60.5315 -24.8907 -84.0893 11.5153 -4971.4045 -2872.2563 -2395.6883 -491.0699 87.4012 -73.2324 -150.0653 -63.3150 -120.6406 -998.0624 -985.5772 -809.7030 31.4140 -171.5145 141.3504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9452816 RMSD=2.078e-09 Dipole=1.373376,-0.7034727,-0.0730067 Quadrupole=6.3212956,4.1922008,-10.5134964,-0.2473459,5.5557858,-2.289728 PG=C01 [X(B1F3H30O15)] 0 -0.2130246944 -1.8517821317 -1.250459708 0 0.3222462312 -0.9072666044 -2.2016472827 0 -1.4193334287 -2.3648576164 -1.7567001264 0 0.7319788234 -2.9239528551 -1.1599571785 0 -0.4429577056 -1.2319081416 0.028312115 0 0.890281129 3.4998501766 -3.7511615112 0 -1.6879950115 2.0346988106 1.5481935146 0 0.229989855 4.9722630609 -0.9323218241 0 0.1743095443 4.6105677405 -1.8456926839 0 -2.811760389 -0.4097973263 0.5669940965 0 -3.2072303054 -0.0498601738 -0.3015006488 0 -0.4328833581 5.6728568244 -0.8970857161 0 -2.643861581 0.3847212469 1.2194530437 0 0.0206593836 3.7353283803 -3.4049018351 0 -0.3718286863 2.8885124399 -3.0995630504 0 -2.2435617097 1.4840707698 2.1432817368 0 -1.6132594782 1.0321695987 2.7574899025 0 2.1432896335 0.322958999 3.207986983 0 2.8933415634 0.730762991 3.6574461182 0 2.3513661702 -0.6405165436 3.1194493187 0 2.9887365905 -0.0191044233 -1.4005814049 0 2.1995646962 -0.2665520542 -1.9067415887 0 3.2262421648 -0.8445862517 -0.9318583541 0 -3.6600968139 0.5039514083 -1.6914964764 0 -3.8648329222 -0.237117475 -2.2767031829 0 -2.8014226167 0.8690731585 -2.0171059671 0 2.4021421321 -2.3450054948 2.7669747306 0 2.7224348635 -2.3990448669 1.8435931028 0 1.4383895013 -2.5059156525 2.7021168565 0 -0.6009008987 0.036866662 3.7799457404 0 -0.6431322847 -0.864364793 3.4015105406 0 0.3411134357 0.2775440915 3.6834060498 0 -0.3828294687 -2.4597160761 2.4902311391 0 -0.9363618573 -3.2456051394 2.5753522618 0 -0.4641008927 -2.1644759108 1.5569107462 0 3.1769387991 -2.4180374149 0.059928297 0 3.8388421855 -3.0854807871 -0.1622722173 0 2.3514713858 -2.7191023747 -0.3617881268 0 -1.181934165 1.4987356265 -2.2585537267 0 -1.0240077801 1.8643393265 -1.3535701611 0 -0.6279589891 0.7008313156 -2.3034543151 0 -0.660983851 2.6018035765 0.1978393964 0 -0.3383445268 3.4861018984 -0.0832681073 0 0.1364919131 2.0539431343 0.3799218797 0 1.2816552425 0.7740727971 0.6484675864 0 1.6762767104 0.6766586066 1.5428611413 0 0.2032912503 -0.5186279664 0.2584667278 0 1.9973375317 0.617206367 -0.0039762968 0 -1.8830888936 -0.7642277542 0.330729743 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] 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 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.213,-1.8518,-1.2505;.3222,-.9073,-2.2016;-1.4193,-2.3649,-1.7567;.732,-2.924,-1.16;-.443,-1.2319,.0283;.8903,3.4998,-3.7512;-1.688,2.0347,1.5482;.23,4.9723,-.9323;.1743,4.6106,-1.8457;-2.8118,-.4098,.567;-3.2072,-.0499,-.3015;-.4329,5.6729,-.8971;-2.6439,.3847,1.2195;.0207,3.7353,-3.4049;-.3718,2.8885,-3.0996;-2.2436,1.4841,2.1433;-1.6133,1.0322,2.7575;2.1433,.323,3.208;2.8933,.7308,3.6574;2.3514,-.6405,3.1194;2.9887,-.0191,-1.4006;2.1996,-.2666,-1.9067;3.2262,-.8446,-.9319;-3.6601,.504,-1.6915;-3.8648,-.2371,-2.2767;-2.8014,.8691,-2.0171;2.4021,-2.345,2.767;2.7224,-2.399,1.8436;1.4384,-2.5059,2.7021;-.6009,.0369,3.7799;-.6431,-.8644,3.4015;.3411,.2775,3.6834;-.3828,-2.4597,2.4902;-.9364,-3.2456,2.5754;-.4641,-2.1645,1.5569;3.1769,-2.418,.0599;3.8388,-3.0855,-.1623;2.3515,-2.7191,-.3618;-1.1819,1.4987,-2.2586;-1.024,1.8643,-1.3536;-.628,.7008,-2.3035;-.661,2.6018,.1978;-.3383,3.4861,-.0833;.1365,2.0539,.3799;1.2817,.7741,.6485;1.6763,.6767,1.5429;.2033,-.5186,.2585;1.9973,.6172,-.004;-1.8831,-.7642,.3307; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF90/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 15-agua-BF3/ CONF90 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 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 3 1 1 1 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 2.7500000 6.7500000 6.7500000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1125 A 1011 A 1011 1432 1125 91 91 2111.8087887011 49 49 49 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) -0.0592121869 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.443393 0.000000 1.405243 2.314228 0.000000 1.432052 2.306517 2.301485 0.000000 1.439573 2.379842 2.328766 2.378124 0.000000 6.009223 4.705989 6.611126 6.928538 6.200926 0.000000 5.011260 5.172769 5.509138 6.146428 3.811939 6.072672 0.000000 6.845806 6.015693 7.565263 7.915430 6.314065 3.248052 4.296616 0.000000 6.501253 5.531282 7.155709 7.586187 6.166639 2.318862 4.649919 0.983956 0.000000 3.483660 4.211276 3.340759 4.675620 2.564619 6.901951 2.863767 6.361349 6.319948 0.000000 3.621148 4.099135 3.267016 4.951235 3.024437 6.425745 3.174087 6.118345 5.961454 1.019919 0.000000 7.536140 6.750565 8.143517 8.679351 6.966509 3.823411 4.559703 0.965129 1.548224 6.693375 6.387583 0.000000 4.124486 4.708604 4.232864 5.291995 2.979310 6.848445 1.934988 5.825350 5.932536 1.041707 1.679150 6.110036 0.000000 5.992665 4.805462 6.480927 7.063411 6.056017 0.965188 5.508611 2.772630 1.794655 6.401611 5.863278 3.201384 6.301658 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3.509560 3.237939 3.265069 3.583485 4.541248 3.467451 3.533119 4.026723 2.102028 4.132565 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5918,-2.0571,.7757;-.4332,-2.3943,-.183;.2377,-2.6009,2.0222;1.7956,-2.6923,.3305;.7504,-.631,.891;-4.3495,-1.3314,-2.5662;-1.3082,2.5768,.9487;-4.1365,1.8903,-2.2121;-4.3931,.9445,-2.1239;-.458,.5709,2.8074;-1.3546,.1017,2.9353;-4.8881,2.3891,-1.8691;-.6247,1.5239,2.4213;-4.6618,-.8039,-1.8207;-4.0122,-.9652,-1.1022;-.7803,2.8383,1.7354;.1329,3.0166,1.3991;2.328,2.5147,-1.7229;2.5565,3.0128,-2.517;3.0737,1.8864,-1.5541;.3566,-1.5898,-2.8793;-.0372,-2.0418,-2.1171;1.3186,-1.6858,-2.7283;-2.7048,-.6846,2.9836;-2.5546,-1.548,3.3905;-2.8316,-.8643,2.0201;4.165,.654,-.9861;3.8162,-.1799,-1.3617;3.8846,.6367,-.0481;1.8197,3.1849,.9663;2.2645,2.3835,1.3086;1.9434,3.1154,-.0004;3.0452,.7222,1.5804;3.4671,.4331,2.3988;2.2796,.1234,1.4379;3.017,-1.7228,-1.9695;3.6404,-2.3578,-2.345;2.696,-2.1297,-1.1441;-2.821,-.9277,.267;-2.5332,.0001,.0827;-2.0435,-1.4739,.0601;-2.0874,1.6394,-.3605;-2.7779,1.8503,-1.0267;-1.2784,1.3864,-.8613;.2537,.7586,-1.3905;.9692,1.3932,-1.6155;.5916,-.1332,.0505;.2804,.0411,-2.0591;.0258,.0614,2.0656; 0.2350808 0.1713605 0.1624656 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= 1011 RedAO= T EigKep= 2.01D-05 NBF= 1011 NBsUse= 1011 1.00D-06 EigRej= -1.00D+00 NBFU= 1011 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= 1085 1085 1085 1085 1085 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.95682483486 -1472.00653235858 -0.049707523717 -1472.00674094586 -0.000208587283 -1472.00689839579 -0.000157449927 -1472.00691067866 -0.000012282875 -1472.00691177765 -0.000001098991 -1472.00691181284 -0.000000035192 -1472.00691182687 -0.000000014028 -1472.00691182705 -0.000000000183 -1472.00691182688 0.000000000173 -1472.00691183 10 1.466921714727e+03 -7.707765148486e+03 2.657070207171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15096934256 LenY= 15095667506 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. PT7745.600S Fri Jul 19 04:54:34 2024 -24.64929 -24.64405 -24.63873 -19.16967 -19.13756 -19.13462 -19.13109 -19.12876 -19.12664 -19.12471 -19.12405 -19.12301 -19.12230 -19.12229 -19.11812 -19.11780 -19.11622 -19.11515 -6.84739 -1.19612 -1.15511 -1.15125 -1.07462 -1.02980 -1.02749 -1.02512 -1.02096 -1.01875 -1.01643 -1.01435 -1.00904 -1.00767 -1.00364 -0.99994 -0.99636 -0.99366 -0.99122 -0.57808 -0.56878 -0.56539 -0.54697 -0.54591 -0.54379 -0.54230 -0.54016 -0.53912 -0.53310 -0.53184 -0.52947 -0.52716 -0.52536 -0.52409 -0.52070 -0.51745 -0.50028 -0.49309 -0.44523 -0.43797 -0.43579 -0.43257 -0.42646 -0.42059 -0.41713 -0.41455 -0.40878 -0.40730 -0.40443 -0.40276 -0.39921 -0.39414 -0.39048 -0.38781 -0.38188 -0.37822 -0.37302 -0.37159 -0.36103 -0.33909 -0.33283 -0.33164 -0.33003 -0.32847 -0.32767 -0.32630 -0.32463 -0.32428 -0.32278 -0.31983 -0.31818 -0.31803 -0.31665 -0.00725 0.01364 0.01923 0.02283 0.04142 0.04947 0.05501 0.06003 0.06891 0.07914 0.08666 0.09285 0.09921 0.10097 0.10794 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0.65463 0.65794 0.66547 0.67189 0.67971 0.68228 0.68532 0.69053 0.69847 0.70264 0.70474 0.70931 0.71568 0.72003 0.72101 0.72565 0.72834 0.73226 0.74053 0.74169 0.75218 0.75732 0.76411 0.77587 0.78505 0.78723 0.79548 0.79941 0.80113 0.80370 0.80834 0.81470 0.82383 0.82903 0.83932 0.84024 0.85158 0.85681 0.86053 0.86225 0.86297 0.87167 0.87637 0.87960 0.88246 0.89308 0.89479 0.90222 0.90634 0.91159 0.91276 0.91898 0.92274 0.92992 0.93374 0.93852 0.94207 0.94646 0.95265 0.95914 0.96139 0.96310 0.97592 0.97846 0.98101 0.98325 0.98867 0.99106 0.99757 1.00022 1.00410 1.00782 1.01361 1.01828 1.02094 1.02274 1.02977 1.03492 1.04010 1.04211 1.04703 1.04892 1.05545 1.05848 1.06064 1.06384 1.06551 1.07729 1.07922 1.08616 1.09030 1.09391 1.10023 1.10320 1.10931 1.10947 1.11519 1.11773 1.12156 1.12641 1.12868 1.13727 1.13942 1.14521 1.14845 1.15442 1.15906 1.16638 1.17404 1.17561 1.17723 1.18716 1.19220 1.19421 1.20007 1.20463 1.21382 1.21658 1.22325 1.22672 1.22951 1.23934 1.24145 1.24619 1.25114 1.25944 1.26439 1.27082 1.27324 1.28226 1.28862 1.29148 1.29467 1.29774 1.29890 1.30828 1.31685 1.32626 1.33265 1.33521 1.33969 1.34140 1.34932 1.35732 1.36060 1.36439 1.37097 1.37479 1.37781 1.38299 1.39266 1.40206 1.40741 1.41075 1.41723 1.42558 1.42854 1.43204 1.44224 1.44533 1.44706 1.45193 1.46452 1.46992 1.47599 1.48782 1.48980 1.49997 1.50079 1.50512 1.51028 1.51408 1.52139 1.52398 1.53571 1.53685 1.54753 1.54868 1.54980 1.56329 1.57059 1.57110 1.57764 1.58126 1.58609 1.59895 1.60038 1.60654 1.61320 1.62507 1.62760 1.63107 1.63537 1.64391 1.65169 1.65940 1.66433 1.68221 1.68339 1.69712 1.70120 1.70758 1.71567 1.72866 1.73812 1.74812 1.75590 1.76114 1.77945 1.78464 1.79436 1.80571 1.81663 1.82408 1.82689 1.85375 1.85987 1.86311 1.87864 1.88564 1.89091 1.90679 1.91251 1.92891 1.93305 1.94117 1.96247 1.97778 1.99022 1.99507 2.02595 2.03769 2.05472 2.07937 2.09866 2.11513 2.12501 2.13865 2.14711 2.17049 2.17822 2.18750 2.20059 2.20418 2.21429 2.22243 2.23587 2.25466 2.26238 2.26967 2.27915 2.28282 2.29203 2.29516 2.30561 2.32842 2.34313 2.35269 2.35417 2.35679 2.37792 2.40902 2.41273 2.42180 2.47033 2.53075 2.57844 2.59438 2.64579 2.69864 2.71052 2.73044 2.73848 2.74473 2.75098 2.76130 2.76768 2.77279 2.78257 2.79264 2.80043 2.80658 2.80986 2.82090 2.83220 2.83569 2.84292 2.87525 2.87661 2.89850 2.90728 2.92110 2.93342 2.96465 2.97442 3.00206 3.00865 3.01707 3.02878 3.04846 3.07742 3.08770 3.13047 3.14434 3.14964 3.15220 3.16656 3.17513 3.18672 3.19384 3.20325 3.21264 3.21901 3.22198 3.24238 3.25296 3.26452 3.27109 3.27421 3.29204 3.30202 3.30902 3.31068 3.32131 3.32541 3.32960 3.34044 3.34684 3.35569 3.36105 3.36750 3.37661 3.38384 3.39939 3.40299 3.41015 3.41158 3.41941 3.42491 3.42881 3.43554 3.43751 3.44506 3.45230 3.45559 3.46931 3.47240 3.47651 3.47809 3.48806 3.48854 3.49990 3.50282 3.50500 3.51299 3.52010 3.52956 3.53812 3.54187 3.54515 3.55031 3.56084 3.57598 3.57940 3.58908 3.59341 3.59698 3.60302 3.61251 3.61786 3.62116 3.63388 3.65519 3.66886 3.68373 3.69750 3.72193 3.76515 3.77465 3.77853 3.80609 3.82722 3.85240 3.85465 3.88537 3.90407 3.92674 3.94255 3.94998 3.96966 3.98143 3.98595 4.00497 4.01582 4.02592 4.02715 4.03060 4.04626 4.04962 4.06046 4.07362 4.07779 4.09756 4.11590 4.13632 4.14195 4.16180 4.16392 4.16876 4.17750 4.18047 4.19707 4.19995 4.21314 4.22226 4.22786 4.23045 4.24217 4.24998 4.25209 4.27286 4.27920 4.29905 4.31621 4.31945 4.32761 4.33630 4.34183 4.35039 4.37283 4.38120 4.38450 4.38941 4.40986 4.41509 4.42111 4.42763 4.45190 4.47360 4.48285 4.50319 4.63233 4.64098 4.64606 4.65127 4.65729 4.66535 4.67116 4.67999 4.69458 4.71799 4.72716 4.73248 4.73740 4.74558 4.75632 4.75760 4.76805 4.77562 4.78168 4.78334 4.79504 4.80464 4.81876 4.84276 4.85282 4.85423 4.86303 4.87866 4.87950 4.89332 4.90003 4.90553 4.91060 4.92109 4.92538 4.93208 4.93497 4.94755 4.95960 4.97452 4.98590 5.00150 5.02944 5.03174 5.04166 5.04839 5.05332 5.05586 5.06116 5.07166 5.08292 5.08430 5.08982 5.10654 5.13782 5.14988 5.15581 5.16569 5.17213 5.17282 5.17769 5.18479 5.19991 5.21177 5.21484 5.21688 5.23459 5.23660 5.24655 5.25625 5.26737 5.27465 5.27911 5.27962 5.28423 5.28819 5.29445 5.29959 5.30788 5.31690 5.31814 5.31951 5.33809 5.34057 5.34368 5.35421 5.35463 5.36159 5.36502 5.37755 5.38336 5.39078 5.39551 5.39601 5.40684 5.41152 5.41671 5.42379 5.42802 5.42849 5.43630 5.44376 5.44685 5.45492 5.46079 5.46355 5.46939 5.47117 5.47666 5.47974 5.48732 5.49960 5.50616 5.50961 5.53122 5.53569 5.55177 5.55339 5.57049 5.57389 5.57863 5.58391 5.58689 5.59060 5.59205 5.60034 5.60455 5.61306 5.61467 5.61724 5.62656 5.63345 5.63878 5.64348 5.64582 5.65014 5.66734 5.67296 5.67856 5.69576 5.70277 5.71335 5.72757 5.73064 5.73203 5.73860 5.74867 5.75251 5.76755 5.77949 5.79328 5.80047 5.81507 5.82300 5.83567 5.84763 5.86932 5.88856 5.89481 5.90156 5.92345 5.94369 5.95739 5.96328 5.97214 5.98173 6.00429 6.00595 6.04674 6.16895 6.49391 6.50374 6.52874 6.56799 6.59392 6.61884 6.65395 6.65730 6.66034 6.68567 6.70630 6.72130 6.74520 6.76731 6.78971 6.81853 6.82951 6.87231 6.88259 6.91286 6.93632 6.95133 6.95338 6.95520 6.96083 6.97752 6.98687 6.99515 7.00116 7.00390 7.00879 7.01565 7.02029 7.02479 7.03190 7.03516 7.04476 7.05518 7.05979 7.06921 7.07520 7.09332 7.09969 7.10708 7.12464 7.14068 7.14722 7.15835 7.16820 7.17657 7.20321 7.24773 7.35539 7.38864 7.39818 7.46897 7.47525 7.68358 8.07273 8.07507 14.36133 14.37169 14.37366 14.37714 14.37915 14.38372 14.38646 14.38800 14.39046 14.39305 14.39411 14.39967 14.40132 14.40204 14.41092 14.41353 14.41392 14.42475 14.43364 14.43566 14.43894 14.44630 14.44692 14.45218 14.45526 14.45762 14.46005 14.46345 14.46638 14.46876 14.47690 14.48964 14.49406 14.49522 14.49765 14.49964 14.50190 14.50705 14.51200 14.53578 14.53757 14.55598 14.57632 14.59048 14.65220 14.66785 14.67321 14.67761 14.68108 14.68508 14.69095 14.69438 14.70062 14.70900 14.71289 14.73237 14.73547 14.74512 14.76943 14.85570 14.90818 14.99283 15.04332 15.05164 15.06302 15.06380 15.06769 15.06929 15.07263 15.07628 15.07758 15.08138 15.08352 15.09100 15.09805 16.05764 19.35538 19.37364 19.38211 19.39104 19.40408 19.41265 19.41591 19.42403 19.45637 19.49964 19.52960 19.57235 19.61907 19.64167 19.66572 50.00752 50.01639 50.02312 50.02514 50.04254 50.05008 50.05702 50.06874 50.07069 50.08007 50.08977 50.10450 50.11892 50.12840 50.24306 67.00821 67.07143 67.09270 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F 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 1.434290 -0.467831 -0.532506 -0.563386 -1.392945 0.287878 0.414294 -0.786015 0.491478 -1.035678 0.610058 0.291239 0.666839 -0.786293 0.491106 -0.919626 0.466923 -0.770770 0.325134 0.451295 -0.757278 0.331659 0.407109 -0.797796 0.290218 0.473263 -0.827916 0.421129 0.395781 -0.754745 0.361920 0.366708 -0.782981 0.317277 0.535893 -0.701916 0.305227 0.388927 -0.778253 0.502656 0.288265 -0.959513 0.486926 0.494119 -0.909607 0.448521 0.591227 0.420702 0.766994 -0.00000 2.3330 -1.1487 -2.4066 3.5431 -123.4832 -141.8606 -122.6765 -6.1017 -5.2533 -5.8101 5.8569 -12.5205 6.6636 -6.1017 -5.2533 -5.8101 21.7394 -37.3530 21.0775 -9.2361 -25.0278 -13.6135 58.2293 -22.6081 -81.5168 11.1092 -4904.1738 -2845.2029 -2361.3059 -473.2773 80.3862 -71.0846 -144.6514 -66.4833 -113.7804 -994.1232 -972.9744 -800.7163 32.1335 -167.1833 136.9411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF90 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1472.0069118 RMSD=1.798e-09 Dipole=1.2732153,-0.5668061,0.0282214 Quadrupole=6.7562281,3.6223182,-10.3785463,-0.3343848,5.4520722,-2.5484122 PG=C01 [X(B1F3H30O15)] 0 -0.2130246944 -1.8517821317 -1.250459708 0 0.3222462312 -0.9072666044 -2.2016472827 0 -1.4193334287 -2.3648576164 -1.7567001264 0 0.7319788234 -2.9239528551 -1.1599571785 0 -0.4429577056 -1.2319081416 0.028312115 0 0.890281129 3.4998501766 -3.7511615112 0 -1.6879950115 2.0346988106 1.5481935146 0 0.229989855 4.9722630609 -0.9323218241 0 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