Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua-BF3/ CONF46 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:-1.706,-.4406,-1.5539;-2.551,.6249,-1.8789;-2.5225,-1.5578,-1.2355;-.9443,-.7937,-2.7007;-.8592,-.0686,-.4477;.7298,2.4883,.3323;-1.5065,-.382,1.1923;1.1333,1.2919,-3.4288;.5465,.5387,-3.2898;-.3604,-2.7311,2.2431;-.552,-3.1964,1.36;.6009,2.0668,-3.1336;-.9721,-1.8827,2.2366;-.2184,2.5497,.0805;-.4881,1.6191,-.0843;-1.7639,-.6688,2.096;-1.3639,-.0062,2.706;2.1029,.6222,3.1204;1.1844,.8434,3.3707;2.2715,1.1529,2.3216;1.5989,-1.2348,-.4979;2.1675,-.5585,-.93;1.5225,-1.9917,-1.1086;-1.0029,-3.8052,-.0157;-.2827,-3.7739,-.6744;-1.639,-3.1551,-.345;-1.4532,3.293,2.3713;-1.0285,3.0769,1.5088;-2.3807,3.0691,2.2421;1.9549,-1.8491,2.0788;1.9622,-1.6451,1.1136;2.0045,-.9586,2.5144;-.3729,3.3587,-2.5172;-1.2628,3.0901,-2.7682;-.3178,3.1385,-1.5606;.8904,-3.4045,-2.0543;1.423,-4.0603,-2.515;.3453,-2.9946,-2.7338;-.5533,1.1643,3.6849;-.8475,1.1937,4.6012;-.8791,2.0016,3.2652;2.4097,2.1794,.7552;2.9258,2.9902,.808;2.7002,1.7323,-.0701;2.9335,.8494,-1.5476;2.3046,1.0675,-2.2874;.0109,-.5301,-.4483;3.8013,.7311,-1.9466;.6342,-2.3708,2.2107; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372167/Gau-110804.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372167/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF46/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/ CONF46 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 1 1 1 1 5 5 5 6 6 7 8 8 8 10 10 10 11 12 13 14 14 14 16 17 18 18 18 19 20 21 21 21 21 22 23 24 24 25 27 27 27 30 30 30 33 33 36 36 39 39 42 42 44 45 45 2 3 4 5 7 15 47 14 42 16 9 12 46 11 13 49 24 33 16 15 28 35 17 39 19 20 32 39 42 22 23 31 47 45 36 25 26 36 28 29 41 31 32 49 34 35 37 38 40 41 43 44 45 46 48 1.3981 1.42 1.4213 1.4419 1.7907 1.7658 0.9849 0.983 1.7597 0.9824 0.9648 0.9855 1.6507 1.0164 1.046 1.0583 1.5705 1.7312 1.4561 0.9828 1.7246 1.7463 0.9855 1.7278 0.9774 0.9737 1.6958 1.7948 1.8779 0.9836 0.9756 1.7021 1.7381 1.7177 1.8138 0.9764 0.9673 1.8485 0.9854 0.9628 1.6722 0.9866 0.9925 1.4262 0.9628 0.9832 0.9622 0.9627 0.9628 0.9917 0.9625 0.9826 1.7369 0.9952 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 7 7 15 9 9 12 11 11 13 6 6 6 15 15 28 7 7 13 19 19 20 22 22 22 23 23 31 21 11 11 25 28 28 29 31 31 32 12 12 34 23 23 23 25 25 37 17 17 17 19 19 40 6 6 6 20 20 43 22 22 22 44 44 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 23 24 24 24 27 27 27 30 30 30 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 7 15 47 15 47 47 12 46 46 13 49 49 15 28 35 28 35 35 13 17 17 20 32 32 23 31 47 31 47 47 36 25 26 26 29 41 41 32 49 49 34 35 35 25 37 38 37 38 38 19 40 41 40 41 41 20 43 44 43 44 44 44 46 48 46 48 48 107.7101 109.0066 109.6745 107.0743 111.6315 111.6144 116.4356 121.8627 113.4226 93.1378 103.7599 105.2028 104.0084 103.054 106.4478 104.813 107.8503 105.8617 104.3875 105.0746 108.4612 107.4256 98.4009 130.4235 100.9417 105.471 106.2597 104.4403 104.3592 102.9992 107.6772 117.2732 105.1856 114.9857 105.1292 105.4123 163.3335 111.5171 103.0878 103.5241 104.2806 98.6633 102.8784 104.0944 99.959 109.509 102.6418 98.5016 104.0584 89.291 125.9867 103.5099 124.9259 104.6311 105.4031 103.5289 114.6116 100.2573 117.9015 113.2628 106.0575 103.0681 112.1603 99.2192 117.0101 118.2698 105.7216 92.9152 99.5056 116.7699 115.8512 122.427 106.7751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 5 10 8 10 5 16 18 18 21 24 14 21 18 14 27 42 8 5 10 14 5 10 8 10 5 16 18 18 21 24 14 21 18 14 27 42 8 5 10 6 7 11 12 13 15 17 19 20 22 25 28 31 32 35 41 44 46 47 49 6 7 11 12 13 15 17 19 20 22 25 28 31 32 35 41 44 46 47 49 42 16 24 33 16 14 39 39 42 45 36 27 30 30 33 39 45 45 21 30 42 16 24 33 16 14 39 39 42 45 36 27 30 30 33 39 45 45 21 30 8 11 2 1 3 8 6 1 1 2 1 7 7 1 1 1 1 5 4 1 8 11 2 1 3 8 6 1 1 2 1 7 7 1 1 1 1 5 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.2315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.6896 174.5406 176.3185 175.8741 176.36 175.9849 174.5232 175.3277 171.6214 168.1643 175.4854 167.2224 176.5825 173.7834 172.3461 170.2374 173.4015 179.574 176.1416 185.9878 177.0297 184.5179 178.0344 184.4103 182.3306 182.5989 178.6731 176.4521 171.6541 182.1517 175.7854 177.793 176.0918 182.7578 179.9705 180.0792 177.1501 175.5142 180.6791 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 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 47 47 47 1 1 15 15 47 47 1 1 1 7 7 7 15 15 15 9 9 46 46 9 9 9 12 12 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 35 35 6 6 15 15 28 28 15 15 15 28 28 28 35 35 35 7 7 7 13 13 13 19 19 20 20 20 20 20 32 32 32 19 19 19 32 32 32 22 22 23 23 47 47 23 23 23 31 31 31 47 47 47 22 31 47 21 21 21 11 11 11 26 26 26 28 28 28 29 29 29 6 6 6 20 20 20 43 43 43 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 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 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 42 42 42 42 42 42 42 42 42 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 33 33 33 33 45 45 45 45 45 45 16 16 16 16 24 24 24 24 30 30 30 30 27 27 27 27 27 27 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 39 39 39 39 39 39 30 30 30 30 39 39 39 39 39 39 42 42 42 42 42 42 30 30 30 30 30 30 45 45 45 45 45 45 45 45 45 23 23 23 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 45 45 45 45 45 45 45 45 45 7 15 47 7 15 47 7 15 47 6 28 35 6 28 35 6 28 35 13 17 13 17 13 17 22 23 31 22 23 31 22 23 31 34 35 34 35 22 44 48 22 44 48 7 17 7 17 25 26 25 26 31 32 31 32 29 41 29 41 29 41 12 34 12 34 12 34 20 43 44 20 43 44 20 43 44 19 40 41 19 40 41 31 49 31 49 17 40 41 17 40 41 6 43 44 6 43 44 32 49 32 49 32 49 44 46 48 44 46 48 44 46 48 36 36 36 25 37 38 23 37 38 23 37 38 17 19 40 17 19 40 22 46 48 22 46 48 22 46 48 88.4985 -23.8966 -151.1791 -30.7979 -143.1931 89.5244 -150.5912 97.0137 -30.2688 -139.863 108.8488 -29.0606 95.1276 -16.1606 -154.07 -10.2033 -121.4915 100.599 98.8582 -152.3635 -131.291 -22.5127 -24.7514 84.0269 95.4424 -17.7455 -140.4097 -135.5553 111.2568 -11.4073 -38.5365 -151.7245 85.6114 -34.5895 71.5545 -141.9303 -35.7863 -1.7289 -97.4234 119.157 106.4543 10.7598 -132.6598 -47.7337 -156.8374 64.6846 -44.419 111.2867 1.5469 -0.271 -110.0108 33.1754 141.4574 -77.5234 30.7585 -161.0627 -56.3139 -51.3228 53.426 66.8007 171.5495 56.2238 160.3683 -51.1788 52.9657 -171.3903 -67.2458 -63.1462 169.4581 58.105 48.6747 -78.7211 169.9258 -165.8812 66.7231 -44.63 -64.5536 165.7576 52.0926 40.8214 -88.8675 157.4675 99.8503 -5.2429 -8.5046 -113.5979 86.3876 -146.3372 -20.2461 -20.0577 107.2176 -126.6913 -18.7925 103.9957 -125.8758 88.8091 -148.4027 -18.2743 47.753 158.516 -179.9038 -69.1408 -67.1028 43.6602 179.7925 63.683 -51.7182 -43.0841 -159.1936 85.4052 69.1186 -46.9908 -162.3921 -142.6115 84.6138 -30.8362 -29.0033 -163.3194 75.8788 -23.3591 113.1711 -126.7634 83.4419 -140.028 -19.9625 -62.6731 44.675 178.4036 43.4204 150.7686 -75.5029 -78.6619 21.9982 157.0126 28.1005 128.7606 -96.225 165.8712 -93.4686 41.5458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2134.2122289512 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= 5.95D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 38 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00163 0.00256 0.00269 0.00308 0.00320 0.00342 0.00384 0.00404 0.00455 0.00462 0.00511 0.00523 0.00590 0.00667 0.00763 0.00926 0.01102 0.01175 0.01289 0.01551 0.01730 0.01806 0.02058 0.02188 0.02276 0.02418 0.02581 0.02690 0.02791 0.02939 0.02953 0.03059 0.03200 0.03361 0.03466 0.03522 0.03655 0.03767 0.03803 0.03965 0.04030 0.04088 0.04136 0.04308 0.04388 0.04517 0.04572 0.04674 0.04728 0.04804 0.04908 0.04996 0.05007 0.05081 0.05187 0.05266 0.05312 0.05384 0.05433 0.05579 0.05680 0.05813 0.05929 0.05940 0.05983 0.06152 0.06233 0.06325 0.06557 0.06620 0.06654 0.06682 0.06795 0.06815 0.07056 0.07077 0.07131 0.07281 0.07414 0.07433 0.07539 0.07696 0.07809 0.08004 0.08152 0.08353 0.08522 0.08614 0.08884 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A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.66057 2.71463 2.73766 2.70648 3.34461 3.31386 1.85961 1.85698 3.38511 1.86238 1.83507 1.86069 3.24582 1.92276 1.95909 1.96468 2.99691 3.36430 2.84264 1.86259 3.28630 3.32638 1.85932 3.34273 1.85062 1.84838 3.29892 3.43242 3.47607 1.85505 1.84674 3.26867 3.37123 3.35078 3.43739 1.84997 1.84051 3.49354 1.86666 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0.00020 0.00003 -0.00003 -0.00000 0.00009 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 -0.00010 -0.00008 -0.00017 0.00009 0.00030 -0.00002 -0.00030 -0.00014 0.00000 -0.00010 0.00000 -0.00001 -0.00020 -0.00016 -0.00005 -0.00000 -0.00004 0.00008 0.00062 -0.00014 0.00027 0.00001 -0.00004 -0.00010 0.00001 -0.00001 0.00012 -0.00003 0.00001 0.00028 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00004 -0.00001 0.00000 -0.00000 0.00001 -0.00008 0.00007 -0.00000 0.00001 0.00025 0.00011 -0.00000 -0.00047 -0.00009 0.00012 0.00008 0.00011 0.00035 0.00009 -0.00003 0.00000 0.00006 0.00034 0.00007 0.00033 0.00041 -0.00106 -0.00011 0.00002 0.00023 0.00002 0.00055 0.00018 0.00005 0.00060 -0.00034 0.00015 -0.00062 -0.00022 0.00026 0.00029 0.00008 0.00002 0.00008 -0.00021 -0.00029 -0.00000 0.00011 -0.00011 -0.00020 -0.00041 0.00003 0.00025 0.00059 -0.00013 -0.00065 -0.00002 -0.00002 -0.00040 -0.00020 0.00023 0.00003 0.00033 0.00005 -0.00058 -0.00033 -0.00013 0.00065 0.00011 0.00000 0.00008 -0.00017 0.00098 -0.00026 -0.00042 -0.00006 -0.00003 0.00009 -0.00015 0.00006 -0.00003 -0.00014 0.00000 -0.00012 -0.00004 0.00049 0.00013 -0.00011 0.00007 0.00014 -0.00030 -0.00020 0.00006 0.00017 0.00008 -0.00017 -0.00030 0.00020 -0.00027 0.00010 -0.00006 0.00007 -0.00019 -0.00016 0.00005 -0.00004 -0.00016 -0.00012 0.00027 -0.00001 -0.00009 -0.00015 0.00014 0.00036 -0.00031 -0.00033 -0.00023 0.00013 -0.00015 -0.00018 0.00019 -0.00009 -0.00027 0.00010 -0.00018 0.00002 -0.00057 0.00019 -0.00003 -0.00062 0.00014 0.00018 -0.00041 0.00036 -0.00003 0.00023 -0.00011 0.00014 -0.00013 0.00013 -0.00025 -0.00000 0.00013 0.00014 0.00039 0.00053 -0.00041 -0.00016 -0.00002 0.00051 0.00037 0.00021 0.00007 -0.00025 -0.00031 0.00086 0.00002 -0.00005 0.00112 -0.00007 -0.00011 -0.00007 -0.00011 -0.00028 -0.00040 -0.00025 -0.00037 -0.00011 -0.00013 -0.00015 -0.00017 0.00043 0.00002 0.00080 0.00039 0.00087 0.00047 0.00018 -0.00021 -0.00004 -0.00042 -0.00011 -0.00050 -0.00005 -0.00032 -0.00007 0.00058 0.00031 0.00056 -0.00057 -0.00083 -0.00059 -0.00001 0.00037 0.00027 -0.00001 0.00037 0.00027 0.00008 -0.00005 -0.00027 -0.00040 0.00056 -0.00006 0.00043 0.00014 -0.00047 0.00001 -0.00059 -0.00109 -0.00007 0.00011 -0.00040 0.00062 -0.00043 -0.00050 0.00077 0.00069 -0.00005 -0.00012 -0.00049 -0.00024 -0.00053 0.00037 0.00062 0.00033 0.00020 0.00045 0.00016 -0.00056 -0.00177 -0.00115 0.00132 0.00148 0.00133 -0.00014 0.00039 -0.00003 0.00005 0.00058 0.00016 0.00005 -0.00029 0.00008 -0.00005 -0.00039 -0.00001 0.00028 0.00011 -0.00084 -0.00044 -0.00061 -0.00156 0.00069 0.00052 -0.00043 2.66067 2.71456 2.73754 2.70651 3.34481 3.31389 1.85958 1.85698 3.38520 1.86235 1.83504 1.86067 3.24580 1.92278 1.95899 1.96460 2.99674 3.36439 2.84294 1.86257 3.28600 3.32624 1.85932 3.34263 1.85062 1.84837 3.29872 3.43226 3.47602 1.85505 1.84670 3.26875 3.37185 3.35064 3.43766 1.84998 1.84047 3.49344 1.86667 1.82391 3.27768 1.86351 1.86986 2.83049 1.82432 1.86356 1.82398 1.83690 1.82410 1.86861 1.82411 1.86012 3.33116 1.87391 1.82338 1.88439 1.89206 1.92901 1.85439 1.95557 1.94524 2.00509 2.07529 1.98344 1.61464 1.87085 1.87416 1.82039 1.83866 1.84843 1.83205 1.88118 1.84376 1.81957 1.86327 1.87735 1.93552 1.73829 2.19617 1.73542 1.84504 1.89675 1.84249 1.89518 1.83331 1.86749 2.08944 1.82176 2.08594 1.75257 1.79141 2.78505 1.97809 1.80206 1.79654 1.83775 1.70951 1.92072 1.80656 1.72726 1.87721 1.85939 1.70226 1.82994 1.55189 2.25499 1.67300 2.23226 1.78408 1.85785 1.68801 2.07630 1.79854 2.09132 1.93065 1.85706 1.65538 2.00790 1.75086 2.04448 2.12838 1.85056 1.59289 1.72116 2.10868 2.01033 2.12575 1.86335 3.06634 2.97856 3.03627 3.09737 3.04112 3.09794 3.06505 3.10174 3.13046 2.96861 2.83989 3.11628 2.91267 3.06708 3.07035 2.98536 2.97498 3.00876 3.14041 3.06840 3.25436 3.10338 3.23368 3.07223 3.21459 3.20090 3.15982 3.09771 3.14811 3.02883 3.21026 3.03531 3.13386 3.06611 3.22671 3.06621 3.15364 3.10669 3.06000 3.12989 1.52040 -0.36695 -2.59916 -0.58208 -2.46942 1.58156 -2.65751 1.73833 -0.49388 -2.44702 1.84484 -0.52159 1.72132 -0.27000 -2.63644 -0.17995 -2.17127 1.74548 1.75537 -2.59266 -2.33979 -0.40463 -0.43149 1.50366 1.65025 -0.27893 -2.44796 -2.36310 1.99091 -0.17813 -0.65334 -2.58252 1.53163 -0.76348 1.11359 -2.67781 -0.80075 0.03235 -1.59319 2.21755 1.93643 0.31089 -2.16156 -0.82855 -2.73807 1.12764 -0.78188 1.92767 0.01281 -0.01435 -1.92921 0.49372 2.35553 -1.43702 0.42480 -3.07070 -1.09699 -1.11781 0.85590 0.99850 2.97222 1.10854 2.99929 -0.76826 1.12249 -2.94085 -1.05010 -1.13892 2.98701 1.01079 0.88962 -1.26764 3.03933 -2.94328 1.18264 -0.79357 -1.05294 2.96758 0.91184 0.77569 -1.48697 2.74047 1.79100 -0.00520 -0.15931 -1.95551 1.51645 -2.52660 -0.33964 -0.42957 1.81056 -2.28567 -0.33062 1.78887 -2.16739 1.66758 -2.49611 -0.16918 0.84787 2.73959 -2.98478 -1.09305 -1.11535 0.77637 3.01641 1.00566 -1.01768 -0.70576 -2.71651 1.54334 1.20001 -0.81074 -2.83409 -2.12297 1.71257 -0.22621 -0.90018 2.92169 0.88309 -0.21284 2.32879 -1.88363 1.62717 -2.11439 -0.04362 -0.95766 0.78473 3.11456 0.93066 2.67305 -1.28030 -1.40319 0.32319 2.64801 0.31715 2.04353 -1.91484 2.79402 -1.76278 0.56204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000006 0.001774 0.000445 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.057643e-07 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 1 1 1 1 5 5 5 6 6 7 8 8 8 10 10 10 11 12 13 14 14 14 16 17 18 18 18 19 20 21 21 21 21 22 23 24 24 25 27 27 27 30 30 30 33 33 36 36 39 39 42 42 44 45 45 2 3 4 5 7 15 47 14 42 16 9 12 46 11 13 49 24 33 16 15 28 35 17 39 19 20 32 39 42 22 23 31 47 45 36 25 26 36 28 29 41 31 32 49 34 35 37 38 40 41 43 44 45 46 48 1.4079 1.4365 1.4487 1.4322 1.7699 1.7536 0.9841 0.9827 1.7913 0.9855 0.9711 0.9846 1.7176 1.0175 1.0367 1.0397 1.5859 1.7803 1.5043 0.9856 1.739 1.7602 0.9839 1.7689 0.9793 0.9781 1.7457 1.8164 1.8395 0.9817 0.9773 1.7297 1.784 1.7732 1.819 0.979 0.974 1.8487 0.9878 0.9652 1.7344 0.9861 0.9895 1.4977 0.9654 0.9862 0.9652 0.972 0.9653 0.9888 0.9653 0.9843 1.7628 0.9916 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 7 7 15 9 9 12 11 11 13 6 6 6 15 15 28 7 7 13 19 19 20 22 22 22 23 23 31 21 11 11 25 28 28 29 31 31 32 12 12 34 23 23 23 25 25 37 17 17 17 19 19 40 6 6 6 20 20 43 22 22 22 44 44 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 23 24 24 24 27 27 27 30 30 30 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 7 15 47 15 47 47 12 46 46 13 49 49 15 28 35 28 35 35 13 17 17 20 32 32 23 31 47 31 47 47 36 25 26 26 29 41 41 32 49 49 34 35 35 25 37 38 37 38 38 19 40 41 40 41 41 20 43 44 43 44 44 44 46 48 46 48 48 107.9677 108.4068 110.5288 106.2446 112.0464 111.4532 114.8688 118.8992 113.6428 92.5388 107.1965 107.3748 104.2959 105.3409 105.8869 104.9639 107.7854 105.6395 104.2498 106.7378 107.5606 110.878 99.5734 125.8916 99.4385 105.7116 108.6625 105.5658 108.5542 105.0307 106.9965 119.6817 104.3984 119.5068 100.4506 102.6527 159.557 113.3194 103.2456 102.9328 105.2907 97.9595 110.0658 103.5081 98.958 107.5628 106.5462 97.5554 104.8461 88.9025 129.1676 95.8629 127.9361 102.2214 106.4484 96.7391 118.9749 103.0353 119.822 110.5995 106.3986 94.8793 115.063 100.3239 117.103 121.9407 106.0289 91.2612 98.6251 120.7624 115.1987 121.8205 106.7654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 5 10 8 10 5 16 18 18 21 24 14 21 18 14 27 42 8 5 10 14 5 10 8 10 5 16 18 18 21 24 14 21 18 14 27 42 8 5 6 7 11 12 13 15 17 19 20 22 25 28 31 32 35 41 44 46 47 49 6 7 11 12 13 15 17 19 20 22 25 28 31 32 35 41 44 46 47 42 16 24 33 16 14 39 39 42 45 36 27 30 30 33 39 45 45 21 30 42 16 24 33 16 14 39 39 42 45 36 27 30 30 33 39 45 45 21 8 11 2 1 3 8 6 1 1 2 1 7 7 1 1 1 1 5 4 1 8 11 2 1 3 8 6 1 1 2 1 7 7 1 1 1 1 5 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.6902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.6537 173.9738 177.463 174.245 177.5067 175.6142 177.7235 179.3648 170.0608 162.7064 178.5562 166.8796 175.7225 175.9352 171.0602 170.4504 172.3796 179.9277 175.8162 186.4777 177.7992 185.2921 176.0204 184.1859 183.3943 181.0548 177.4952 180.3705 173.5418 183.9435 173.9174 179.5418 175.6757 184.8821 175.6889 180.6823 177.98 175.3428 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 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 47 47 47 1 1 15 15 47 47 1 1 1 7 7 7 15 15 15 9 9 46 46 9 9 9 12 12 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 35 35 6 6 15 15 28 28 15 15 15 28 28 28 35 35 35 7 7 7 13 13 13 19 19 20 20 20 20 20 32 32 32 19 19 19 32 32 32 22 22 23 23 47 47 23 23 23 31 31 31 47 47 47 22 31 47 21 21 21 11 11 11 26 26 26 28 28 28 29 29 29 6 6 6 20 20 20 43 43 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 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 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 42 42 42 42 42 42 42 42 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 33 33 33 33 45 45 45 45 45 45 16 16 16 16 24 24 24 24 30 30 30 30 27 27 27 27 27 27 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 39 39 39 39 39 39 30 30 30 30 39 39 39 39 39 39 42 42 42 42 42 42 30 30 30 30 30 30 45 45 45 45 45 45 45 45 45 23 23 23 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 45 45 45 45 45 45 45 45 7 15 47 7 15 47 7 15 47 6 28 35 6 28 35 6 28 35 13 17 13 17 13 17 22 23 31 22 23 31 22 23 31 34 35 34 35 22 44 48 22 44 48 7 17 7 17 25 26 25 26 31 32 31 32 29 41 29 41 29 41 12 34 12 34 12 34 20 43 44 20 43 44 20 43 44 19 40 41 19 40 41 31 49 31 49 17 40 41 17 40 41 6 43 44 6 43 44 32 49 32 49 32 49 44 46 48 44 46 48 44 46 48 36 36 36 25 37 38 23 37 38 23 37 38 17 19 40 17 19 40 22 46 48 22 46 48 22 46 87.1256 -21.0323 -148.9123 -33.3405 -141.4984 90.6217 -152.249 99.5931 -28.2869 -140.2053 105.7344 -29.8961 98.626 -15.4343 -151.0648 -10.3207 -124.381 99.9885 100.577 -148.5616 -134.0535 -23.1921 -24.7151 86.1463 94.5668 -15.9811 -140.2657 -135.404 114.0481 -10.2365 -37.4102 -147.9581 87.7573 -43.7734 63.7829 -153.4396 -45.8833 1.8678 -91.2649 127.007 110.9481 17.8154 -123.9127 -47.4686 -156.8733 64.6127 -44.7921 110.4632 0.757 -0.8079 -110.5142 28.2944 134.9695 -82.3266 24.3486 -175.9628 -62.854 -64.0916 49.0172 57.1599 170.2687 63.5045 171.8585 -44.0158 64.3382 -168.4919 -60.1379 -65.2522 171.1611 57.918 50.9386 -72.6481 174.1088 -168.605 67.8083 -45.4348 -60.329 170.0086 52.2287 44.4442 -85.2182 157.0019 102.6121 -0.295 -9.1124 -112.0195 86.8542 -144.7604 -19.4847 -24.6208 103.7646 -130.9597 -18.9095 102.5574 -124.1779 95.5394 -142.9936 -9.729 48.6036 156.9958 -171.0591 -62.6668 -63.9023 44.49 172.8559 57.6337 -58.2785 -40.4579 -155.6802 88.4076 68.744 -46.4782 -162.3904 -121.6056 98.2243 -12.8952 -51.6522 167.3157 50.5215 -12.1867 133.4077 -107.922 93.2268 -121.1788 -2.5084 -54.8728 44.9785 178.4463 53.3257 153.1769 -73.3553 -80.413 18.5115 151.7679 18.1962 117.1207 -109.6229 160.0461 -101.0295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0592737619 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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4.053020 5.109170 7.407278 6.727090 7.054760 0.000000 4.009288 3.089222 5.291845 4.191593 4.201053 3.782127 5.427930 3.184978 3.344607 7.923722 7.721862 2.253982 7.255036 3.148906 3.304731 6.305093 6.409604 7.136382 6.914351 6.398777 5.954394 5.601597 6.253755 7.543460 7.348258 6.811074 5.099397 4.257449 5.072457 7.850880 7.183740 7.541560 0.965394 0.000000 3.839518 3.313527 5.206966 4.185173 3.488066 2.260060 4.614791 3.027365 3.250318 7.018149 6.964374 2.145623 6.360280 1.760242 2.155696 5.465670 5.408465 5.678064 5.503309 4.905385 5.008488 4.613540 5.510233 7.065279 6.881842 6.446237 4.048606 3.116389 4.275284 6.646866 6.041460 6.230511 0.986153 1.546721 0.000000 3.638963 4.941626 3.698474 2.825092 3.847197 6.198689 4.928105 4.520930 3.762091 4.597124 3.763676 5.240533 4.932945 6.205977 5.335991 5.579732 6.255880 6.656751 6.892506 6.419716 2.755914 3.274579 1.818987 2.797089 1.848700 2.984313 8.320009 7.522210 8.533969 4.732951 3.928072 5.393063 6.662296 6.796648 6.430787 0.000000 4.449911 5.678835 4.476876 3.452431 4.765952 7.013692 5.889826 4.922336 4.226600 5.440354 4.582180 5.734344 5.845809 7.045713 6.204593 6.535453 7.218203 7.494157 7.785510 7.235558 3.515580 3.903193 2.541281 3.515706 2.557992 3.768009 9.242907 8.423803 9.459095 5.485334 4.678509 6.192292 7.272286 7.406166 7.135258 0.965207 0.000000 2.923709 4.128464 3.127379 1.921870 3.395108 5.830707 4.680455 3.860182 3.014589 4.904881 4.085403 4.530832 5.046369 5.723449 4.853517 5.435102 6.129020 6.775643 6.926225 6.453321 2.943353 3.335979 2.148213 3.058539 2.263492 2.926095 7.916808 7.085675 8.066918 5.171131 4.333323 5.701980 5.926425 5.981697 5.766759 0.972049 1.551717 0.000000 5.596050 5.891225 5.961976 6.750960 4.370684 3.899069 3.122746 7.374620 7.093823 4.327994 5.082939 7.036219 3.532010 3.891757 3.840941 2.750855 1.768898 2.794574 1.816359 3.206189 5.510336 5.847675 6.307745 6.316954 6.724131 6.065404 2.713822 2.958048 3.188065 4.439243 4.792096 3.689389 6.610794 6.850498 5.629493 7.568830 8.519960 7.464088 0.000000 6.456147 6.721899 6.708803 7.651454 5.276371 4.805765 3.895326 8.338576 8.052023 4.802931 5.639547 7.987353 4.047579 4.794523 4.782851 3.346695 2.390616 3.385417 2.444332 3.933761 6.377048 6.747305 7.162648 6.951531 7.433255 6.735849 3.212237 3.676052 3.593562 5.032981 5.513236 4.290335 7.496723 7.711004 6.515985 8.395785 9.346217 8.326612 0.965275 0.000000 5.495368 5.564261 6.003218 6.677991 4.342483 3.486660 3.295225 7.106707 6.890033 5.039653 5.686449 6.649027 4.166908 3.353247 3.483348 3.117133 2.212653 3.284692 2.353888 3.437988 5.794501 6.019062 6.599153 6.768924 7.136069 6.396957 1.734411 2.111490 2.255760 5.125418 5.333997 4.355211 6.003259 6.214315 5.027940 7.843747 8.795563 7.623741 0.988834 1.564765 0.000000 5.345054 5.751476 6.488732 5.620096 4.118875 1.791324 4.720669 4.495566 4.754180 5.907692 6.199676 4.319160 5.562875 2.768203 3.084713 5.288134 4.884845 2.817525 3.221523 1.839455 3.744981 3.234435 4.657319 6.912766 6.665875 6.753565 4.431071 3.729703 5.246935 4.326207 3.937915 3.669524 4.431247 5.219225 3.714303 6.346052 7.074347 6.206339 4.483524 5.312353 4.352998 0.000000 6.207178 6.501800 7.396026 6.444297 5.024974 2.367608 5.609180 5.003315 5.403859 6.819666 7.146689 4.761978 6.468253 3.328459 3.836260 6.145012 5.665503 3.371825 3.793909 2.435825 4.633806 4.037536 5.526146 7.875809 7.613343 7.714767 4.746126 4.124734 5.611451 5.132032 4.794722 4.427159 4.714615 5.570118 4.077205 7.218616 7.905858 7.069893 5.039029 5.792057 4.829164 0.965278 0.000000 5.090547 5.591467 6.283462 5.118986 3.993579 2.193116 4.911475 3.775197 4.087960 5.976630 6.121984 3.762023 5.734262 3.073325 3.215417 5.587687 5.342875 3.438705 3.927327 2.503662 3.225205 2.527643 4.054568 6.652783 6.277404 6.522099 5.165061 4.363162 5.904390 4.337485 3.755997 3.875473 4.236315 5.055171 3.668050 5.718444 6.372214 5.581908 5.212399 6.085284 5.120651 0.984336 1.557370 0.000000 4.806956 5.454753 6.002414 4.339536 4.078540 3.405132 5.431414 2.703317 3.065692 6.272609 6.141352 3.120164 6.195002 4.005340 3.856597 6.239152 6.257518 4.795169 5.312813 3.981168 2.741462 1.773156 3.223460 6.285377 5.687502 6.196902 6.500652 5.596623 7.101948 4.757734 3.910968 4.652602 4.292459 5.051258 4.038325 4.662907 5.133774 4.518152 6.536864 7.456232 6.493372 2.738281 3.220049 1.762754 0.000000 4.299775 4.812681 5.575464 3.705076 3.820774 3.427733 5.373107 1.717614 2.185343 6.515194 6.279656 2.201274 6.358007 3.815920 3.625352 6.265023 6.372625 5.405096 5.787717 4.582641 3.022743 2.157499 3.336405 6.227140 5.621151 6.013838 6.476006 5.518848 6.972375 5.339874 4.449720 5.266991 3.579330 4.278695 3.484943 4.488530 4.940262 4.151350 6.795220 7.745111 6.656430 3.257671 3.751247 2.362011 0.991634 0.000000 2.037155 3.157830 2.865262 2.458455 0.984061 3.213444 2.265115 3.606401 2.998894 3.464177 3.208124 3.773429 3.162899 3.152885 2.252596 3.135547 3.537303 4.127052 4.121797 3.794584 1.783976 2.239900 2.184046 3.363392 3.162710 3.035258 5.118702 4.329519 5.406337 3.434399 2.743402 3.512419 4.520590 4.750851 3.916398 3.215614 4.137869 2.942164 4.621034 5.533033 4.733828 3.803035 4.747382 3.538198 3.451417 3.344290 0.000000 5.657285 6.311700 6.824992 5.036327 5.004764 4.269961 6.364555 3.178633 3.656314 7.014353 6.860354 3.697224 7.022986 4.910163 4.811397 7.156587 7.171736 5.460643 6.071796 4.656868 3.387874 2.413562 3.739147 6.954756 6.277601 6.937783 7.381312 6.488038 8.010238 5.329843 4.489729 5.277987 4.949595 5.738683 4.813800 5.080895 5.400953 5.013864 7.399476 8.299247 7.376057 3.387904 3.680375 2.414936 0.964891 1.570461 4.334488 0.000000 4.760728 5.932251 4.668512 5.339320 3.759472 5.266539 3.096514 6.720387 6.158530 1.039664 1.662047 6.956946 1.654324 5.451168 4.742967 2.971100 3.217641 3.506998 3.560727 3.958372 3.143753 4.001947 3.526158 3.121387 3.383895 3.518715 6.238848 5.860616 6.612475 1.497683 1.917155 2.028911 7.570347 7.839735 6.797815 4.510399 5.338231 4.891576 4.209312 4.746617 4.942260 5.199455 6.085687 5.251748 5.597173 5.969931 3.263685 6.286250 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:1.5835,.4057,-1.5359;1.2619,1.4029,-2.4762;2.104,-.7263,-2.2509;2.6657,.8925,-.7048;.4341,.0646,-.7525;-1.875,1.7537,.4211;-.5982,-1.1909,-1.453;1.8429,3.103,.9211;2.1799,2.353,.4044;-.0206,-3.6038,-.1021;.9669,-3.3858,-.2145;1.1686,3.518,.3358;-.508,-2.9996,-.7892;-1.6242,1.855,-.5236;-.8919,1.2077,-.651;-1.0973,-1.9916,-1.7376;-2.0329,-1.8275,-1.4811;-3.0144,-1.2245,1.7713;-3.2756,-1.2787,.8291;-2.718,-.3026,1.909;.9978,-.6005,1.8726;.8691,.25,2.3454;1.9611,-.7589,1.8265;2.45,-2.9586,-.5791;2.8916,-2.4479,.1299;2.3249,-2.2945,-1.2805;-3.8372,1.0949,-1.9173;-3.0177,1.407,-1.4626;-3.6282,1.1131,-2.8594;-.7224,-2.6628,2.1456;-.0692,-1.9252,2.1867;-1.5859,-2.1995,2.0087;-.1344,4.1512,-.699;.2153,4.1738,-1.5985;-.7174,3.3562,-.6744;3.6075,-1.055,1.1121;4.4731,-1.0119,1.537;3.5748,-.3184,.4787;-3.6688,-1.4304,-.9377;-4.4037,-1.9891,-1.2197;-3.8263,-.5395,-1.3368;-2.1388,1.4249,2.1621;-2.7449,2.0314,2.6055;-1.2435,1.6271,2.5175;.4585,1.8843,2.8975;.9683,2.4017,2.2225;.6512,-.2159,.1654;.7445,2.199,3.7636;-.3172,-3.2602,.8333; 0.2201319 0.2060087 0.1710729 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= 611 611 611 611 611 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= 5.94D-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= 612 612 612 612 612 MxSgAt= 49 MxSgA2= 49. 1 -5.94692558e-02 -1.93861560e-01 3.26773314e+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 0.006870874 0.001157996 0.006016312 -0.006386278 0.009086106 -0.002767685 -0.004365757 -0.009944237 0.003350836 0.006344839 -0.001398504 -0.006484555 0.000169115 0.000846500 0.003019729 0.000881508 -0.000168353 0.000401665 0.000608380 0.000910845 -0.003757557 0.001885824 0.000816550 -0.002391123 -0.003752526 -0.004365009 0.000798786 -0.000355489 -0.001150218 0.000536800 0.000534388 0.000570906 0.001935852 -0.000742284 0.001440824 0.000193544 0.001856925 -0.001929054 0.000265317 -0.000299377 0.002314826 0.000401559 -0.001114264 -0.003054673 -0.001225399 -0.002972913 0.000785628 0.001009817 0.000326414 0.000637008 0.000793621 0.001996668 -0.000871286 0.001713474 -0.003028943 0.000720614 0.000969465 0.000787621 0.002499872 -0.003250883 0.000585752 -0.000601451 0.001318222 0.000458245 0.000293845 -0.000093684 -0.000363344 -0.001354633 -0.000891183 -0.000047093 -0.002364820 0.000437612 0.002293853 -0.000084271 -0.001753238 -0.003431314 0.003705063 -0.002100204 0.000160481 0.002324218 0.001344331 0.001575449 -0.000859011 -0.002691981 -0.003370294 0.000458916 0.000187917 0.003440228 -0.000572095 0.001665211 -0.000337232 0.000300895 -0.001609955 0.000344754 -0.000399480 0.000033937 0.001415877 0.002062392 -0.001853126 -0.003051933 -0.000144503 -0.001420882 0.000268363 -0.000601988 0.003134361 -0.000125551 0.000643661 0.004114275 0.002364029 -0.002837163 -0.001182936 -0.003095045 0.002744603 -0.003214287 0.001562550 -0.001475422 -0.000138486 -0.000577819 -0.000103556 0.002715783 -0.000070731 0.000750534 0.000366740 -0.001129445 -0.001465896 0.002690264 0.001652420 0.002490303 0.000609186 0.000695171 -0.001054180 -0.001917585 0.000220559 0.000348776 0.001099762 0.000312322 0.000092102 -0.000327950 -0.000891285 -0.000068223 -0.001173146 0.002562255 -0.000115110 -0.000854156 -0.002665949 -0.001019850 -0.000024376 0.009944237 0.002369932 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.94942493344 -1471.94951063301 -0.000085699564 -1471.94951026021 0.000000372799 -1471.94951177300 -0.000001512796 -1471.94951178744 -0.000000014437 -1471.94951178965 -0.000000002210 -1471.94951178974 -0.000000000091 -1471.94951179 7 1.467102648179e+03 -7.759644678698e+03 2.683220221369e+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) PT80904.700S Fri Jul 19 03:33:42 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 1.073598 -0.465922 -0.478761 -0.477906 -1.020541 0.433653 0.378415 -0.694742 0.301738 -0.676215 0.429331 0.412850 0.475344 -0.815626 0.424324 -0.768383 0.426597 -0.737929 0.385259 0.368265 -0.891748 0.477994 0.432674 -0.635115 0.387531 0.292575 -0.726726 0.406692 0.308334 -0.746093 0.359701 0.410867 -0.711350 0.302319 0.389256 -0.673897 0.365861 0.318770 -0.797076 0.347556 0.449787 -0.772112 0.344430 0.428111 -0.784691 0.412960 0.483831 0.352027 0.494186 -0.00000 -24.64946 -24.64121 -24.63735 -19.16699 -19.14091 -19.13171 -19.13135 -19.13036 -19.13029 -19.12321 -19.12316 -19.12277 -19.12207 -19.12006 -19.11944 -19.11894 -19.11355 -19.11051 -6.85253 -1.19585 -1.15471 -1.14956 -1.07228 -1.03285 -1.03007 -1.02549 -1.02023 -1.01783 -1.01707 -1.01456 -1.01289 -1.01056 -1.00158 -0.99907 -0.99766 -0.99393 -0.98962 -0.57399 -0.56713 -0.56059 -0.55595 -0.54679 -0.54307 -0.54083 -0.53867 -0.53600 -0.53394 -0.53285 -0.53094 -0.52917 -0.52811 -0.52703 -0.52570 -0.51649 -0.49832 -0.49353 -0.44589 -0.44154 -0.43787 -0.43307 -0.43018 -0.42592 -0.41935 -0.41602 -0.41200 -0.40522 -0.40409 -0.39703 -0.39441 -0.39060 -0.38809 -0.38774 -0.37981 -0.37722 -0.37050 -0.36880 -0.35401 -0.33740 -0.33336 -0.33235 -0.33114 -0.32936 -0.32865 -0.32581 -0.32498 -0.32253 -0.32153 -0.32066 -0.31871 -0.31506 -0.31293 -0.00604 0.01520 0.02195 0.02333 0.04582 0.05366 0.05721 0.06320 0.06862 0.08419 0.08922 0.09744 0.10097 0.10295 0.10750 0.11115 0.11554 0.12269 0.12886 0.13441 0.13774 0.14130 0.14564 0.14686 0.15368 0.15404 0.15678 0.16141 0.16260 0.16789 0.17097 0.17627 0.18319 0.18750 0.19079 0.19227 0.19473 0.19660 0.20063 0.20537 0.20654 0.21088 0.21691 0.21992 0.22803 0.23291 0.23439 0.23549 0.24127 0.24260 0.24406 0.24788 0.25230 0.25484 0.25662 0.25932 0.26028 0.26331 0.26551 0.27054 0.27708 0.27935 0.28097 0.28349 0.28656 0.28948 0.29234 0.29338 0.29519 0.29608 0.29824 0.30063 0.30827 0.30853 0.31183 0.31655 0.31879 0.32499 0.32916 0.33386 0.34051 0.34469 0.35119 0.35341 0.35872 0.37164 0.37440 0.38615 0.40051 0.40617 0.41300 0.42410 0.42595 0.43359 0.43492 0.45444 0.45721 0.46405 0.46494 0.47814 0.48587 0.48628 0.49576 0.50417 0.50821 0.51551 0.51972 0.52869 0.53736 0.54328 0.54875 0.55532 0.56145 0.56229 0.56906 0.57562 0.58336 0.59158 0.59302 0.59844 0.60564 0.61209 0.61486 0.62463 0.63007 0.63257 0.63575 0.64236 0.64691 0.65200 0.66046 0.66557 0.67501 0.68558 0.69292 0.70435 0.70836 0.71483 0.72363 0.73997 0.75115 0.77171 0.78515 0.82335 0.94490 0.95596 0.96622 0.97675 0.97942 0.98169 0.99687 1.00012 1.00287 1.00459 1.00890 1.01682 1.01867 1.02593 1.03202 1.03565 1.04644 1.05169 1.05278 1.05724 1.06407 1.06639 1.07183 1.07898 1.08163 1.09094 1.09379 1.10068 1.10673 1.10796 1.11659 1.11680 1.12018 1.12852 1.13199 1.14019 1.14089 1.14362 1.16093 1.16355 1.16660 1.18774 1.19532 1.20147 1.21150 1.23205 1.24032 1.25701 1.26193 1.27069 1.27737 1.28501 1.29424 1.29955 1.30968 1.31710 1.32397 1.32693 1.32943 1.33377 1.33569 1.34235 1.35166 1.35479 1.35999 1.36540 1.38286 1.38765 1.39314 1.39444 1.39998 1.40422 1.40756 1.41345 1.41735 1.42397 1.43209 1.43694 1.43867 1.44580 1.45406 1.45983 1.46599 1.47268 1.47732 1.49002 1.49953 1.50320 1.51806 1.52120 1.52808 1.53737 1.54902 1.56225 1.56931 1.57615 1.57642 1.58940 1.59087 1.60035 1.61010 1.61458 1.61952 1.62575 1.62874 1.63308 1.64451 1.65624 1.67068 1.67655 1.67930 1.68680 1.69616 1.69932 1.72185 1.72442 1.73784 1.74444 1.75254 1.75666 1.77516 1.78197 1.79152 1.79660 1.80537 1.81637 1.82717 1.82815 1.84691 1.85775 1.87290 1.88213 1.90646 2.02324 2.03367 2.04088 2.04314 2.05117 2.05836 2.06187 2.08282 2.13991 2.16970 2.18001 2.22277 2.23504 2.24107 2.24933 2.25669 2.26602 2.28537 2.29881 2.31577 2.33267 2.33505 2.33864 2.35047 2.35524 2.37225 2.39382 2.40201 2.40448 2.42079 2.44763 2.45146 2.46612 2.49882 2.52210 2.53279 2.56185 2.58287 2.58940 2.60712 2.60957 2.62120 2.65439 2.66237 2.69265 2.71237 2.72033 2.72556 2.73907 2.74023 2.74612 2.76696 2.77431 2.78098 2.78933 2.79636 2.81140 2.82036 2.82507 2.83092 2.86658 2.88305 2.90976 2.91418 2.92722 2.94940 3.01694 3.07563 3.08304 3.08318 3.09062 3.09650 3.09863 3.10309 3.10564 3.11048 3.11588 3.11779 3.12855 3.12915 3.13365 3.13827 3.13992 3.14380 3.14798 3.16078 3.16418 3.16782 3.17187 3.17926 3.19363 3.19512 3.20122 3.21366 3.22213 3.25371 3.29358 3.29603 3.30414 3.31043 3.31356 3.31784 3.32199 3.33138 3.33744 3.34336 3.34532 3.35684 3.36079 3.37569 3.37627 3.49895 3.57828 3.66378 3.68551 3.69565 3.69862 3.71058 3.71858 3.73907 3.74590 3.74881 3.75565 3.76087 3.77878 3.78916 3.79124 3.81779 3.82639 3.83069 3.85557 3.86107 3.88466 3.89917 3.90711 3.91336 3.92114 3.92412 3.93002 3.93403 3.93632 3.94092 3.94566 3.95532 3.95745 3.96429 3.96888 3.96993 3.98383 4.00243 4.01485 4.09617 4.21959 4.23135 4.38447 4.65149 4.66449 4.98618 5.00446 5.01088 5.01733 5.02348 5.02843 5.03974 5.04972 5.05429 5.05894 5.07159 5.14758 5.22195 5.24003 5.27351 5.38403 5.39273 5.40381 5.41357 5.41872 5.43218 5.44445 5.45795 5.47186 5.47596 5.48143 5.48804 5.53534 5.54808 5.63552 5.65393 5.65986 5.66756 5.67233 5.67977 5.68647 5.69625 5.70136 5.71422 5.71941 5.73130 5.74965 5.76634 5.79818 5.81045 6.36366 6.36969 6.39612 6.44111 6.46593 6.48588 6.55610 6.63371 6.66120 14.59445 49.88416 49.89062 49.90146 49.90905 49.91721 49.92487 49.93139 49.93644 49.94445 49.95443 49.96136 49.96949 49.97120 49.97598 50.01354 66.85549 66.86433 66.88085 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 1.049000 -0.449213 -0.469441 -0.464179 -0.968536 0.435884 0.373531 -0.695582 0.297886 -0.639673 0.434770 0.403182 0.478938 -0.816338 0.423118 -0.784458 0.427451 -0.756599 0.388005 0.382954 -0.859756 0.449785 0.413277 -0.645760 0.377206 0.293748 -0.737654 0.405455 0.314289 -0.725761 0.351700 0.392207 -0.721687 0.304340 0.391543 -0.696624 0.376357 0.317951 -0.778567 0.350784 0.430572 -0.770063 0.346043 0.419166 -0.764386 0.397563 0.475344 0.355692 0.486534 -0.00000 -3.06801470e-01 4.03785475e-01 2.54385775e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7798 1.0263 6.4658 6.5931 -108.0443 -153.4985 -119.7116 -3.5052 28.5487 14.6372 19.0405 -26.4137 7.3732 -3.5052 28.5487 14.6372 67.1716 -8.6123 62.5009 -36.9438 -46.0094 22.3695 -17.2387 93.3560 -5.0304 -58.0755 -3009.1723 -4010.0913 -1834.7584 106.5902 367.9107 61.8204 10.2760 229.6354 212.0724 -1186.1781 -819.2091 -832.3093 114.2727 9.9314 -96.7459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1471.9495118 3.629E-9 1.741E-5 3.51792,-2.7964075,-0.7215125,-5.2799736,-21.4529218,19.6293612 C01 [X(B1F3H30O15)] 2.5835278 0.2236716 -0.0611321 0.000020072 -0.000064420 0.000032907 -0.000028474 0.000030526 -0.000015801 0.000011468 0.000013814 0.000007471 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-0.000012624 0.000000266 -0.000005248 0.000011175 -0.000009018 -0.000003184 -0.000001609 -0.000008151 -0.000000736 -0.000003532 0.000002832 -0.000005301 -0.000000486 -0.000002172 0.000006332 -0.000017708 0.000041709 -0.000010043 -0.000000666 -0.000018226 -0.000018042 0.000007553 -0.000011786 -0.000003550 0.000020249 0.000004236 0.000024059 -0.000006330 -0.000003547 0.000003536 -0.000000782 0.000010419 0.000012627 -0.000000093 0.000022013 -0.000020190 -0.000021936 -0.000009340 0.000009650 -0.000007532 0.000002468 0.000015789 0.000001095 0.000002048 -0.000051172 -0.000000148 -0.000019812 -0.000017399 -0.000005136 -0.000005762 0.000005992 -0.000008370 0.000000293 0.000009982 0.000002219 0.000009044 -0.000001310 0.000010734 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:-1.598,-.5295,-1.4798;-2.4316,.5482,-1.8348;-2.4361,-1.6528,-1.1645;-.8264,-.9137,-2.6442;-.7489,-.1681,-.3846;.7357,2.4464,.3385;-1.452,-.4263,1.219;1.0221,1.1344,-3.4152;.4248,.3998,-3.1994;-.3368,-2.8077,2.2517;-.5149,-3.2381,1.3471;.5277,1.9394,-3.1376;-.9341,-1.9604,2.2671;-.2166,2.4736,.0973;-.4524,1.5308,-.0668;-1.7525,-.7075,2.1145;-1.4073,-.0282,2.7369;1.9516,.6904,3.0642;1.033,.9141,3.3196;2.132,1.2077,2.2539;1.7633,-1.3235,-.458;2.3071,-.635,-.8984;1.6253,-2.0386,-1.1097;-.9694,-3.7856,-.0702;-.2638,-3.7408,-.7474;-1.6066,-3.1149,-.3746;-1.473,3.4087,2.3254;-1.0664,3.093,1.4823;-2.4253,3.397,2.1687;2.0252,-1.8892,2.1684;2.0663,-1.7256,1.1968;1.9958,-.9788,2.555;-.3448,3.3531,-2.4974;-1.2662,3.2529,-2.7674;-.3307,3.0942,-1.546;.7559,-3.2107,-2.1954;1.1089,-3.7607,-2.9057;.1838,-2.5485,-2.6186;-.7011,1.2346,3.7546;-.9614,1.2873,4.6826;-1.0185,2.0683,3.3279;2.4634,2.1627,.7171;2.9997,2.9608,.8023;2.7568,1.7256,-.1146;3.0113,.8282,-1.6104;2.3364,.9885,-2.3189;.1243,-.6217,-.3959;3.8715,.8,-2.0466;.6429,-2.4599,2.2506; Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua-BF3/ CONF46 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 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:-1.598,-.5295,-1.4798;-2.4316,.5482,-1.8348;-2.4361,-1.6528,-1.1645;-.8264,-.9137,-2.6442;-.7489,-.1681,-.3846;.7357,2.4464,.3385;-1.452,-.4263,1.219;1.0221,1.1344,-3.4152;.4248,.3998,-3.1994;-.3368,-2.8077,2.2517;-.5149,-3.2381,1.3471;.5277,1.9394,-3.1376;-.9341,-1.9604,2.2671;-.2166,2.4736,.0973;-.4524,1.5308,-.0668;-1.7525,-.7075,2.1145;-1.4073,-.0282,2.7369;1.9516,.6904,3.0642;1.033,.9141,3.3196;2.132,1.2077,2.2539;1.7633,-1.3235,-.458;2.3071,-.635,-.8984;1.6253,-2.0386,-1.1097;-.9694,-3.7856,-.0702;-.2638,-3.7408,-.7474;-1.6066,-3.1149,-.3746;-1.473,3.4087,2.3254;-1.0664,3.093,1.4823;-2.4253,3.397,2.1687;2.0252,-1.8892,2.1684;2.0663,-1.7256,1.1968;1.9958,-.9788,2.555;-.3448,3.3531,-2.4974;-1.2662,3.2529,-2.7674;-.3307,3.0942,-1.546;.7559,-3.2107,-2.1954;1.1089,-3.7607,-2.9057;.1838,-2.5485,-2.6186;-.7011,1.2346,3.7546;-.9614,1.2873,4.6826;-1.0185,2.0683,3.3279;2.4634,2.1627,.7171;2.9997,2.9608,.8023;2.7568,1.7256,-.1146;3.0113,.8282,-1.6104;2.3364,.9885,-2.3189;.1243,-.6217,-.3959;3.8715,.8,-2.0466;.6429,-2.4599,2.2506; Optimization 15-agua-BF3/ CONF46 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/CONF46/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 1 1 1 1 5 5 5 6 6 7 8 8 8 10 10 10 11 12 13 14 14 14 16 17 18 18 18 19 20 21 21 21 21 22 23 24 24 25 27 27 27 30 30 30 33 33 36 36 39 39 42 42 44 45 45 2 3 4 5 7 15 47 14 42 16 9 12 46 11 13 49 24 33 16 15 28 35 17 39 19 20 32 39 42 22 23 31 47 45 36 25 26 36 28 29 41 31 32 49 34 35 37 38 40 41 43 44 45 46 48 1.4079 1.4365 1.4487 1.4322 1.7699 1.7536 0.9841 0.9827 1.7913 0.9855 0.9711 0.9846 1.7176 1.0175 1.0367 1.0397 1.5859 1.7803 1.5043 0.9856 1.739 1.7602 0.9839 1.7689 0.9793 0.9781 1.7457 1.8164 1.8395 0.9817 0.9773 1.7297 1.784 1.7732 1.819 0.979 0.974 1.8487 0.9878 0.9652 1.7344 0.9861 0.9895 1.4977 0.9654 0.9862 0.9652 0.972 0.9653 0.9888 0.9653 0.9843 1.7628 0.9916 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 7 7 15 9 9 12 11 11 13 6 6 6 15 15 28 7 7 13 19 19 20 22 22 22 23 23 31 21 11 11 25 28 28 29 31 31 32 12 12 34 23 23 23 25 25 37 17 17 17 19 19 40 6 6 6 20 20 43 22 22 22 44 44 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 23 24 24 24 27 27 27 30 30 30 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 7 15 47 15 47 47 12 46 46 13 49 49 15 28 35 28 35 35 13 17 17 20 32 32 23 31 47 31 47 47 36 25 26 26 29 41 41 32 49 49 34 35 35 25 37 38 37 38 38 19 40 41 40 41 41 20 43 44 43 44 44 44 46 48 46 48 48 107.9677 108.4068 110.5288 106.2446 112.0464 111.4532 114.8688 118.8992 113.6428 92.5388 107.1965 107.3748 104.2959 105.3409 105.8869 104.9639 107.7854 105.6395 104.2498 106.7378 107.5606 110.878 99.5734 125.8916 99.4385 105.7116 108.6625 105.5658 108.5542 105.0307 106.9965 119.6817 104.3984 119.5068 100.4506 102.6527 159.557 113.3194 103.2456 102.9328 105.2907 97.9595 110.0658 103.5081 98.958 107.5628 106.5462 97.5554 104.8461 88.9025 129.1676 95.8629 127.9361 102.2214 106.4484 96.7391 118.9749 103.0353 119.822 110.5995 106.3986 94.8793 115.063 100.3239 117.103 121.9407 106.0289 91.2612 98.6251 120.7624 115.1987 121.8205 106.7654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 14 5 10 8 10 5 16 18 18 21 24 14 21 18 14 27 42 8 5 10 14 5 10 8 10 5 16 18 18 21 24 14 21 18 14 27 42 8 5 10 6 7 11 12 13 15 17 19 20 22 25 28 31 32 35 41 44 46 47 49 6 7 11 12 13 15 17 19 20 22 25 28 31 32 35 41 44 46 47 49 42 16 24 33 16 14 39 39 42 45 36 27 30 30 33 39 45 45 21 30 42 16 24 33 16 14 39 39 42 45 36 27 30 30 33 39 45 45 21 30 8 11 2 1 3 8 6 1 1 2 1 7 7 1 1 1 1 5 4 1 8 11 2 1 3 8 6 1 1 2 1 7 7 1 1 1 1 5 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.6902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.6537 173.9738 177.463 174.245 177.5067 175.6142 177.7235 179.3648 170.0608 162.7064 178.5562 166.8796 175.7225 175.9352 171.0602 170.4504 172.3796 179.9277 175.8162 186.4777 177.7992 185.2921 176.0204 184.1859 183.3943 181.0548 177.4952 180.3705 173.5418 183.9435 173.9174 179.5418 175.6757 184.8821 175.6889 180.6823 177.98 175.3428 179.3484 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 2 2 2 3 3 3 4 4 4 1 1 1 7 7 7 47 47 47 1 1 15 15 47 47 1 1 1 7 7 7 15 15 15 9 9 46 46 9 9 9 12 12 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 35 35 6 6 15 15 28 28 15 15 15 28 28 28 35 35 35 7 7 7 13 13 13 19 19 20 20 20 20 20 32 32 32 19 19 19 32 32 32 22 22 23 23 47 47 23 23 23 31 31 31 47 47 47 22 31 47 21 21 21 11 11 11 26 26 26 28 28 28 29 29 29 6 6 6 20 20 20 43 43 43 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 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 21 21 21 21 21 21 23 23 23 24 24 24 24 24 24 27 27 27 27 27 27 42 42 42 42 42 42 42 42 42 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 33 33 33 33 45 45 45 45 45 45 16 16 16 16 24 24 24 24 30 30 30 30 27 27 27 27 27 27 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 39 39 39 39 39 39 30 30 30 30 39 39 39 39 39 39 42 42 42 42 42 42 30 30 30 30 30 30 45 45 45 45 45 45 45 45 45 23 23 23 36 36 36 36 36 36 36 36 36 39 39 39 39 39 39 45 45 45 45 45 45 45 45 45 7 15 47 7 15 47 7 15 47 6 28 35 6 28 35 6 28 35 13 17 13 17 13 17 22 23 31 22 23 31 22 23 31 34 35 34 35 22 44 48 22 44 48 7 17 7 17 25 26 25 26 31 32 31 32 29 41 29 41 29 41 12 34 12 34 12 34 20 43 44 20 43 44 20 43 44 19 40 41 19 40 41 31 49 31 49 17 40 41 17 40 41 6 43 44 6 43 44 32 49 32 49 32 49 44 46 48 44 46 48 44 46 48 36 36 36 25 37 38 23 37 38 23 37 38 17 19 40 17 19 40 22 46 48 22 46 48 22 46 48 87.1256 -21.0323 -148.9123 -33.3405 -141.4984 90.6217 -152.249 99.5931 -28.2869 -140.2053 105.7344 -29.8961 98.626 -15.4343 -151.0648 -10.3207 -124.381 99.9885 100.577 -148.5616 -134.0535 -23.1921 -24.7151 86.1463 94.5668 -15.9811 -140.2657 -135.404 114.0481 -10.2365 -37.4102 -147.9581 87.7573 -43.7734 63.7829 -153.4396 -45.8833 1.8678 -91.2649 127.007 110.9481 17.8154 -123.9127 -47.4686 -156.8733 64.6127 -44.7921 110.4632 0.757 -0.8079 -110.5142 28.2944 134.9695 -82.3266 24.3486 -175.9628 -62.854 -64.0916 49.0172 57.1599 170.2687 63.5045 171.8585 -44.0158 64.3382 -168.4919 -60.1379 -65.2522 171.1611 57.918 50.9386 -72.6481 174.1088 -168.605 67.8083 -45.4348 -60.329 170.0086 52.2287 44.4442 -85.2182 157.0019 102.6121 -0.295 -9.1124 -112.0195 86.8542 -144.7604 -19.4847 -24.6208 103.7646 -130.9597 -18.9095 102.5574 -124.1779 95.5394 -142.9936 -9.729 48.6036 156.9958 -171.0591 -62.6668 -63.9023 44.49 172.8559 57.6337 -58.2785 -40.4579 -155.6802 88.4076 68.744 -46.4782 -162.3904 -121.6056 98.2243 -12.8952 -51.6522 167.3157 50.5215 -12.1867 133.4077 -107.922 93.2268 -121.1788 -2.5084 -54.8728 44.9785 178.4463 53.3257 153.1769 -73.3553 -80.413 18.5115 151.7679 18.1962 117.1207 -109.6229 160.0461 -101.0295 32.227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00045 0.00073 0.00109 0.00118 0.00129 0.00138 0.00146 0.00180 0.00182 0.00203 0.00237 0.00242 0.00255 0.00275 0.00297 0.00319 0.00336 0.00357 0.00364 0.00405 0.00429 0.00455 0.00485 0.00511 0.00527 0.00564 0.00596 0.00626 0.00640 0.00692 0.00705 0.00728 0.00749 0.00764 0.00818 0.00828 0.00847 0.00870 0.00908 0.00950 0.00974 0.00989 0.01007 0.01032 0.01042 0.01071 0.01099 0.01108 0.01181 0.01208 0.01259 0.01274 0.01315 0.01338 0.01351 0.01402 0.01450 0.01471 0.01503 0.01540 0.01550 0.01595 0.01654 0.01671 0.01693 0.01761 0.01820 0.01890 0.01967 0.02059 0.02082 0.02158 0.02181 0.02292 0.02414 0.02446 0.02499 0.02641 0.02766 0.02895 0.03133 0.03207 0.03532 0.03742 0.03922 0.04026 0.04058 0.04404 0.04500 0.05041 0.05159 0.05294 0.05618 0.05688 0.05822 0.06027 0.06136 0.06625 0.07059 0.07237 0.08130 0.12630 0.15958 0.18245 0.19119 0.21186 0.25999 0.26985 0.27147 0.30765 0.34523 0.34772 0.35940 0.36352 0.37754 0.39318 0.40381 0.41089 0.41281 0.42712 0.42865 0.43662 0.44199 0.44525 0.45138 0.45693 0.45820 0.46537 0.46775 0.47082 0.48264 0.48721 0.49536 0.49631 0.52578 0.52634 0.52640 0.52677 0.52742 0.52777 Angle between quadratic step and forces= 69.71 degrees. 1 2 3 0.00176984 0.00000499 0.00000000 0.00000534 0.00000248 0.00000248 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 2.66057 2.71463 2.73766 2.70648 3.34461 3.31386 1.85961 1.85698 3.38511 1.86238 1.83507 1.86069 3.24582 1.92276 1.95909 1.96468 2.99691 3.36430 2.84264 1.86259 3.28630 3.32638 1.85932 3.34273 1.85062 1.84838 3.29892 3.43242 3.47607 1.85505 1.84674 3.26867 3.37123 3.35078 3.43739 1.84997 1.84051 3.49354 1.86666 1.82392 3.27756 1.86354 1.86985 2.83021 1.82433 1.86356 1.82398 1.83691 1.82410 1.86862 1.82411 1.86012 3.33112 1.87392 1.82338 1.88439 1.89206 1.92909 1.85432 1.95558 1.94522 2.00484 2.07518 1.98344 1.61511 1.87093 1.87404 1.82031 1.83855 1.84807 1.83197 1.88121 1.84376 1.81950 1.86293 1.87729 1.93519 1.73788 2.19722 1.73553 1.84502 1.89652 1.84247 1.89463 1.83313 1.86744 2.08884 1.82210 2.08579 1.75319 1.79163 2.78480 1.97780 1.80197 1.79652 1.83767 1.70972 1.92101 1.80656 1.72714 1.87733 1.85958 1.70266 1.82991 1.55164 2.25440 1.67312 2.23291 1.78410 1.85788 1.68842 2.07650 1.79830 2.09129 1.93032 1.85701 1.65596 2.00823 1.75098 2.04383 2.12827 1.85055 1.59281 1.72133 2.10770 2.01060 2.12617 1.86341 3.06637 2.97847 3.03642 3.09731 3.04115 3.09808 3.06505 3.10186 3.13051 2.96812 2.83976 3.11639 2.91260 3.06694 3.07065 2.98556 2.97492 3.00859 3.14033 3.06857 3.25465 3.10318 3.23396 3.07213 3.21465 3.20083 3.16000 3.09788 3.14806 3.02888 3.21042 3.03543 3.13360 3.06612 3.22680 3.06635 3.15350 3.10634 3.06031 3.13022 1.52063 -0.36708 -2.59901 -0.58190 -2.46961 1.58165 -2.65725 1.73823 -0.49370 -2.44704 1.84541 -0.52179 1.72135 -0.26938 -2.63658 -0.18013 -2.17086 1.74513 1.75540 -2.59289 -2.33967 -0.40478 -0.43136 1.50354 1.65050 -0.27892 -2.44810 -2.36325 1.99051 -0.17866 -0.65293 -2.58236 1.53165 -0.76399 1.11322 -2.67803 -0.80082 0.03260 -1.59287 2.21669 1.93641 0.31094 -2.16268 -0.82848 -2.73796 1.12770 -0.78177 1.92795 0.01321 -0.01410 -1.92884 0.49383 2.35566 -1.43687 0.42496 -3.07113 -1.09701 -1.11861 0.85551 0.99763 2.97175 1.10836 2.99950 -0.76822 1.12291 -2.94074 -1.04960 -1.13887 2.98733 1.01086 0.88905 -1.26795 3.03877 -2.94271 1.18348 -0.79299 -1.05294 2.96721 0.91156 0.77570 -1.48734 2.74020 1.79092 -0.00515 -0.15904 -1.95511 1.51589 -2.52655 -0.34007 -0.42971 1.81103 -2.28568 -0.33003 1.78996 -2.16731 1.66748 -2.49571 -0.16980 0.84829 2.74009 -2.98554 -1.09374 -1.11530 0.77650 3.01691 1.00590 -1.01715 -0.70612 -2.71713 1.54300 1.19981 -0.81120 -2.83425 -2.12242 1.71434 -0.22506 -0.90150 2.92021 0.88177 -0.21270 2.32840 -1.88359 1.62712 -2.11497 -0.04378 -0.95771 0.78502 3.11448 0.93071 2.67344 -1.28029 -1.40347 0.32309 2.64885 0.31758 2.04414 -1.91328 2.79333 -1.76330 0.56247 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00015 -0.00009 -0.00003 -0.00108 0.00105 -0.00008 0.00002 -0.00018 0.00008 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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) -0.0596712314 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407914 0.000000 1.436519 2.300784 0.000000 1.448706 2.317123 2.307956 0.000000 1.432206 2.334023 2.378930 2.380687 0.000000 4.196193 4.284557 5.396499 4.756727 3.092280 0.000000 2.704764 3.351840 2.855551 3.943746 1.769892 3.716607 0.000000 3.657774 3.843114 4.979277 2.864688 3.743975 3.986583 5.480178 0.000000 2.812893 3.169127 4.066773 1.897163 3.102106 4.098927 4.871015 0.971075 0.000000 4.550260 5.687600 4.172668 5.272196 3.753247 5.693457 2.825035 7.035609 6.370390 0.000000 4.062209 5.304187 3.537338 4.629272 3.532486 5.907168 2.966649 6.645343 5.898129 1.017479 0.000000 3.655410 3.519941 5.057721 3.196445 3.694582 3.518936 5.338067 0.984634 1.544246 7.233644 6.928608 0.000000 4.065480 5.035992 3.758596 5.022757 3.205972 5.091909 1.928808 6.759668 6.107361 1.036705 1.629342 6.823177 0.000000 3.662579 3.513751 4.852411 4.400204 2.737589 0.982672 3.345728 3.957919 3.947162 5.705066 5.854494 3.362075 4.988357 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4.209312 4.746617 4.942260 5.199455 6.085687 5.251748 5.597173 5.969931 3.263685 6.286250 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 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0.2201319 0.2060087 0.1710729 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= 5.94D-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= 612 612 612 612 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94951178972 -1471.94951179 1 1.467102633159e+03 -7.759644677659e+03 2.683220235350e+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= 800000000 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= 7.10D+01 1.10D+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= 2.82D+00 1.42D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 4.06D-02 1.72D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.37D-04 8.55D-04. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 2.21D-07 2.38D-05. 91 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 2.86D-10 1.13D-06. 8 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 2.71D-13 3.60D-08. 3 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 3.15D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 837 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.372 0.198 184.960 2.328 -1.319 186.151 176.894 0.574 172.076 2.761 -0.813 174.723 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34867.900S Fri Jul 19 04:10:22 2024 -24.64946 -24.64121 -24.63735 -19.16699 -19.14091 -19.13171 -19.13135 -19.13036 -19.13029 -19.12321 -19.12316 -19.12277 -19.12207 -19.12006 -19.11944 -19.11894 -19.11355 -19.11051 -6.85253 -1.19585 -1.15471 -1.14956 -1.07228 -1.03285 -1.03007 -1.02549 -1.02023 -1.01783 -1.01707 -1.01456 -1.01289 -1.01056 -1.00158 -0.99907 -0.99766 -0.99393 -0.98962 -0.57399 -0.56713 -0.56059 -0.55595 -0.54679 -0.54307 -0.54083 -0.53867 -0.53600 -0.53394 -0.53285 -0.53094 -0.52917 -0.52811 -0.52703 -0.52570 -0.51649 -0.49832 -0.49353 -0.44589 -0.44154 -0.43787 -0.43307 -0.43018 -0.42592 -0.41935 -0.41602 -0.41200 -0.40522 -0.40409 -0.39703 -0.39441 -0.39060 -0.38809 -0.38774 -0.37981 -0.37722 -0.37050 -0.36880 -0.35401 -0.33740 -0.33336 -0.33235 -0.33114 -0.32936 -0.32865 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3.17926 3.19363 3.19512 3.20122 3.21366 3.22213 3.25371 3.29358 3.29603 3.30414 3.31043 3.31356 3.31784 3.32199 3.33138 3.33744 3.34336 3.34532 3.35684 3.36079 3.37569 3.37627 3.49895 3.57828 3.66378 3.68551 3.69565 3.69862 3.71058 3.71858 3.73907 3.74590 3.74881 3.75565 3.76087 3.77878 3.78916 3.79124 3.81779 3.82639 3.83069 3.85557 3.86107 3.88466 3.89917 3.90711 3.91336 3.92114 3.92412 3.93002 3.93403 3.93632 3.94092 3.94566 3.95532 3.95745 3.96429 3.96888 3.96993 3.98383 4.00243 4.01485 4.09617 4.21959 4.23135 4.38447 4.65149 4.66449 4.98618 5.00446 5.01088 5.01732 5.02348 5.02843 5.03974 5.04972 5.05429 5.05894 5.07159 5.14758 5.22195 5.24003 5.27351 5.38403 5.39273 5.40381 5.41357 5.41872 5.43218 5.44445 5.45795 5.47186 5.47596 5.48143 5.48804 5.53534 5.54808 5.63552 5.65393 5.65987 5.66756 5.67233 5.67978 5.68647 5.69625 5.70136 5.71422 5.71941 5.73130 5.74965 5.76633 5.79818 5.81045 6.36366 6.36969 6.39612 6.44111 6.46593 6.48588 6.55610 6.63371 6.66120 14.59445 49.88417 49.89062 49.90146 49.90905 49.91721 49.92487 49.93139 49.93644 49.94445 49.95443 49.96136 49.96949 49.97120 49.97598 50.01354 66.85549 66.86433 66.88085 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 1.049000 -0.449212 -0.469441 -0.464179 -0.968536 0.435884 0.373531 -0.695582 0.297886 -0.639673 0.434770 0.403182 0.478938 -0.816337 0.423118 -0.784458 0.427451 -0.756599 0.388005 0.382954 -0.859755 0.449785 0.413277 -0.645761 0.377206 0.293748 -0.737654 0.405455 0.314289 -0.725760 0.351700 0.392207 -0.721687 0.304340 0.391543 -0.696624 0.376357 0.317951 -0.778567 0.350784 0.430572 -0.770063 0.346043 0.419166 -0.764386 0.397563 0.475345 0.355692 0.486534 -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 1.049000 -0.449212 -0.469441 -0.464179 -0.493192 0.005486 0.760569 0.042665 0.016524 0.014359 0.003307 0.025193 -0.017910 0.018146 -0.025804 -0.002316 0.002790 -0.004854 -0.011131 0.00000 -3.06801991e-01 4.03786131e-01 2.54385846e+00 1.90372100e+02 1.97537421e-01 1.84959961e+02 2.32817959e+00 -1.31924107e+00 1.86150707e+02 -6.0204 -0.0006 0.0007 0.0010 8.3070 9.1945 28.8984 35.8212 42.1129 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 28.7897 35.6524 42.0503 50.4717 52.4465 53.3677 55.5496 58.4608 63.6010 64.1608 68.6774 70.8914 74.1908 80.8392 89.2172 89.7598 99.3443 108.5641 132.2415 139.1280 142.2571 154.1046 159.2607 161.3142 166.3469 170.6176 185.5708 191.5243 206.1802 206.7133 212.4874 218.8044 224.8935 230.9739 238.3758 250.0705 253.2553 260.6208 264.5545 269.6858 278.4305 284.6449 287.0731 294.2489 296.7203 299.7415 316.8883 322.0214 349.3614 359.6035 369.4172 423.8644 431.2582 443.7279 450.7935 468.7059 481.6407 495.2755 503.2284 507.3672 514.4202 521.8678 537.2042 565.2220 576.9994 583.3451 609.5466 630.5854 641.3460 646.7774 653.5933 657.4530 671.2128 694.4172 711.4550 722.8251 731.9459 736.8463 737.8708 754.0009 783.4636 799.5169 809.2634 815.4869 821.9582 847.0225 860.7653 878.7519 905.3990 953.1582 962.8529 975.3470 1048.0872 1066.7693 1249.5566 1387.2239 1581.1409 1592.2487 1610.6557 1615.3209 1623.9466 1628.6862 1631.5092 1639.6648 1646.0862 1649.3682 1658.8756 1669.1551 1675.9930 1739.3319 1765.2444 2296.8360 2475.8839 2830.8758 3235.9387 3276.1031 3308.5234 3329.5574 3340.5935 3357.1689 3370.8968 3387.6868 3404.1634 3419.2724 3425.6493 3444.3739 3470.9066 3483.5683 3509.7695 3534.3006 3555.3613 3560.1269 3658.5819 3688.7631 3710.9114 3824.8734 3827.0445 3828.4554 3829.9872 3833.4595 3839.9790 5.5868 6.5038 6.5285 7.8148 6.4001 6.4223 5.9026 7.0882 6.6303 6.3537 6.6984 7.3394 6.7867 6.6364 6.8074 7.2067 6.6119 6.3126 4.6276 6.2789 4.4579 3.1003 5.2668 4.1745 3.4267 5.2262 4.1588 5.5643 3.9494 3.4160 3.7460 6.7000 2.5642 3.2339 3.2080 3.9365 3.7432 3.3337 1.3242 3.5927 3.2590 2.2477 2.0009 1.9054 2.2208 1.4244 3.2955 1.3978 6.9344 9.5679 7.6820 1.0697 1.0518 1.1071 1.0758 1.0675 1.0872 2.3133 4.8933 2.8476 2.0652 1.2585 1.0519 1.0496 1.0486 1.0487 1.0328 1.0464 1.0597 1.0637 1.0553 1.0603 1.0656 1.0640 1.0802 1.0793 1.1462 1.0620 2.5190 1.2397 1.0445 1.0442 1.0513 1.0400 1.0362 1.1134 1.0535 5.8457 1.0338 6.7653 1.0633 1.0642 1.2848 3.4002 1.2143 1.0963 1.0799 1.0763 1.0728 1.0740 1.0722 1.0728 1.0695 1.0687 1.0665 1.0697 1.0758 1.0682 1.0668 1.0382 1.0400 1.1339 1.0866 1.0539 1.0674 1.0669 1.0717 1.0625 1.0662 1.0674 1.0611 1.0706 1.0640 1.0640 1.0677 1.0764 1.0592 1.0655 1.0546 1.0633 1.0809 1.0699 1.0675 1.0567 1.0650 1.0665 1.0662 1.0669 1.0670 1.0669 1.0742 0.0027 0.0049 0.0068 0.0117 0.0104 0.0108 0.0107 0.0143 0.0158 0.0154 0.0186 0.0217 0.0220 0.0256 0.0319 0.0342 0.0384 0.0438 0.0477 0.0716 0.0532 0.0434 0.0787 0.0640 0.0559 0.0896 0.0844 0.1203 0.0989 0.0860 0.0997 0.1890 0.0764 0.1016 0.1074 0.1450 0.1415 0.1334 0.0546 0.1540 0.1489 0.1073 0.0972 0.0972 0.1152 0.0754 0.1950 0.0854 0.4987 0.7290 0.6177 0.1132 0.1153 0.1284 0.1288 0.1382 0.1486 0.3343 0.7301 0.4319 0.3220 0.2019 0.1789 0.1976 0.2057 0.2102 0.2261 0.2452 0.2568 0.2622 0.2656 0.2700 0.2828 0.3023 0.3222 0.3323 0.3618 0.3397 0.8081 0.4152 0.3778 0.3933 0.4057 0.4075 0.4125 0.4706 0.4599 2.6596 0.4993 3.6213 0.5808 0.5965 0.8315 2.2798 1.1171 1.2430 1.5906 1.6078 1.6397 1.6511 1.6660 1.6767 1.6773 1.6929 1.7026 1.7145 1.7442 1.7535 1.7655 1.8505 1.9094 3.5244 3.9244 4.9762 6.5855 6.7468 6.9116 6.9396 7.0106 7.0879 7.1040 7.2391 7.2645 7.3292 7.3823 7.5240 7.5183 7.6184 7.6544 7.8257 8.0503 7.9898 8.4191 8.4718 8.6410 9.1927 9.2003 9.2137 9.2221 9.2378 9.3327 4.5698 3.4432 4.1800 1.1911 0.8505 0.9458 4.3283 0.3668 7.8173 2.0361 7.4575 0.6634 2.3971 1.5555 3.0497 1.3800 3.0895 6.4934 54.1843 7.4034 3.7396 42.8912 13.6285 46.6843 18.1444 17.0246 42.0136 41.5613 30.0641 38.2780 85.9103 6.4681 38.7190 92.9321 74.4129 215.0316 73.1608 9.4184 129.9887 18.7487 8.4956 180.6822 92.8455 59.4065 43.5858 293.5512 315.9257 65.2816 50.3521 17.3327 4.7906 54.1510 127.1535 30.2317 204.8182 170.6596 84.8043 21.4539 81.2822 22.6762 55.9422 168.5160 95.0298 159.4388 105.0254 136.3123 39.9135 24.8088 271.7199 207.6660 0.7576 97.4998 68.7004 371.4787 220.5445 33.8127 488.6874 146.0699 222.6932 189.2941 19.9032 237.5713 471.2960 313.6943 86.9264 192.0994 138.0841 525.1713 76.8848 587.0352 343.5064 251.1626 91.5700 922.8679 186.0686 564.5913 208.7348 202.5857 14.1759 143.1697 31.3435 139.1044 160.8516 67.3966 96.6575 85.1442 175.1836 131.5823 136.4835 57.5946 82.5638 3470.3932 3205.0626 1730.9599 1398.1057 987.6737 1433.9129 2339.2249 2165.1012 697.0662 863.0389 1318.6640 1873.0511 678.2083 181.3912 2107.2940 296.1647 539.7389 355.0802 859.8177 979.6346 728.3596 424.4524 570.2524 352.4888 109.1731 108.9497 156.3250 128.0711 143.9370 210.5915 0.08 -0.01 0.02 0.12 -0.00 0.01 0.09 -0.01 0.04 0.05 -0.02 0.06 0.05 0.00 -0.02 0.02 -0.04 -0.00 0.04 0.03 -0.05 -0.03 0.04 -0.08 -0.01 0.04 -0.05 -0.01 0.02 -0.04 -0.00 0.01 -0.02 -0.04 0.01 -0.10 0.01 0.03 -0.05 -0.02 -0.05 -0.02 -0.01 -0.04 -0.04 0.04 0.04 -0.06 0.03 0.04 -0.07 -0.03 -0.01 -0.05 -0.01 -0.02 -0.05 -0.01 -0.01 -0.05 -0.02 0.01 -0.00 -0.01 0.02 -0.02 -0.03 -0.01 0.02 0.02 -0.02 0.03 0.00 -0.03 0.05 0.05 -0.01 0.03 -0.29 0.10 0.32 -0.19 0.04 0.18 -0.54 0.34 0.27 -0.02 0.00 -0.04 -0.03 0.01 -0.03 -0.03 -0.00 -0.04 -0.05 -0.04 -0.12 -0.05 -0.06 -0.12 -0.04 -0.04 -0.09 -0.01 -0.05 0.07 -0.03 -0.05 0.11 0.02 -0.04 0.08 0.03 -0.03 -0.06 0.06 -0.06 -0.07 -0.07 0.00 0.04 0.02 -0.02 -0.01 0.02 -0.01 -0.03 0.02 -0.00 -0.02 0.02 0.03 -0.05 -0.00 0.04 -0.06 0.02 0.00 -0.01 0.03 0.05 -0.06 -0.02 0.02 -0.05 -0.02 -0.01 -0.10 -0.02 -0.05 -0.15 -0.03 -0.05 -0.05 -0.01 0.02 -0.13 -0.02 0.03 -0.08 0.01 0.05 -0.04 0.03 -0.03 -0.02 0.10 -0.15 0.19 0.07 -0.16 0.17 0.05 0.01 0.06 0.05 0.02 0.07 0.15 -0.10 0.17 0.04 -0.01 0.05 0.02 0.07 -0.04 -0.00 0.05 -0.06 0.04 -0.05 0.01 0.04 -0.05 -0.00 -0.02 -0.03 -0.01 -0.00 -0.05 -0.02 -0.05 -0.02 -0.03 -0.05 0.06 -0.07 -0.10 0.02 -0.01 -0.04 0.10 -0.05 0.04 0.05 0.07 0.02 0.09 0.04 0.03 0.01 0.03 -0.10 0.02 0.16 -0.06 0.04 0.07 -0.22 0.12 0.13 0.01 0.03 0.04 -0.00 0.04 0.00 0.00 0.01 0.02 0.25 -0.05 0.09 0.31 -0.09 0.12 0.17 0.01 0.06 -0.02 0.16 -0.01 -0.04 0.21 0.02 -0.04 0.13 -0.04 0.04 -0.05 -0.03 0.03 -0.04 -0.03 0.01 -0.03 0.03 -0.10 0.01 -0.07 -0.12 0.01 -0.10 -0.12 0.00 -0.01 -0.14 -0.02 0.09 -0.05 -0.06 0.14 -0.02 0.06 -0.07 -0.16 -0.08 0.12 0.03 0.01 0.05 0.09 0.06 -0.01 0.17 0.11 0.02 0.06 0.06 -0.03 0.08 -0.02 0.05 0.05 0.08 -0.06 -0.03 0.00 -0.13 -0.05 0.12 -0.02 0.02 -0.03 0.04 0.04 -0.03 0.06 -0.05 0.06 -0.07 -0.05 0.05 -0.08 0.03 -0.04 0.02 -0.05 0.10 -0.04 -0.03 0.00 -0.13 -0.00 0.03 -0.11 -0.07 0.12 0.01 -0.05 0.10 0.10 -0.03 -0.03 0.24 -0.06 -0.07 0.25 -0.03 -0.02 0.17 -0.04 -0.00 -0.07 -0.05 -0.02 -0.04 -0.04 -0.02 -0.03 -0.04 0.02 -0.07 -0.04 -0.02 -0.05 -0.02 0.05 -0.05 -0.04 -0.17 -0.04 -0.04 -0.12 -0.08 -0.03 -0.36 -0.04 0.02 -0.04 0.00 0.01 -0.03 -0.02 0.00 -0.04 0.09 0.07 -0.03 -0.02 0.10 -0.03 -0.01 0.04 -0.01 -0.06 -0.03 -0.09 0.03 -0.03 -0.14 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF46/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/ CONF46 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 2137.4154452539 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) -0.0596712314 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407914 0.000000 1.436519 2.300784 0.000000 1.448706 2.317123 2.307956 0.000000 1.432206 2.334023 2.378930 2.380687 0.000000 4.196193 4.284557 5.396499 4.756727 3.092280 0.000000 2.704764 3.351840 2.855551 3.943746 1.769892 3.716607 0.000000 3.657774 3.843114 4.979277 2.864688 3.743975 3.986583 5.480178 0.000000 2.812893 3.169127 4.066773 1.897163 3.102106 4.098927 4.871015 0.971075 0.000000 4.550260 5.687600 4.172668 5.272196 3.753247 5.693457 2.825035 7.035609 6.370390 0.000000 4.062209 5.304187 3.537338 4.629272 3.532486 5.907168 2.966649 6.645343 5.898129 1.017479 0.000000 3.655410 3.519941 5.057721 3.196445 3.694582 3.518936 5.338067 0.984634 1.544246 7.233644 6.928608 0.000000 4.065480 5.035992 3.758596 5.022757 3.205972 5.091909 1.928808 6.759668 6.107361 1.036705 1.629342 6.823177 0.000000 3.662579 3.513751 4.852411 4.400204 2.737589 0.982672 3.345728 3.957919 3.947162 5.705066 5.854494 3.362075 4.988357 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2.184046 3.363392 3.162710 3.035258 5.118702 4.329519 5.406337 3.434399 2.743402 3.512419 4.520590 4.750851 3.916398 3.215614 4.137869 2.942164 4.621034 5.533033 4.733828 3.803035 4.747382 3.538198 3.451417 3.344290 0.000000 5.657285 6.311700 6.824992 5.036327 5.004764 4.269961 6.364555 3.178633 3.656314 7.014353 6.860354 3.697224 7.022986 4.910163 4.811397 7.156587 7.171736 5.460643 6.071796 4.656868 3.387874 2.413562 3.739147 6.954756 6.277601 6.937783 7.381312 6.488038 8.010238 5.329843 4.489729 5.277987 4.949595 5.738683 4.813800 5.080895 5.400953 5.013864 7.399476 8.299247 7.376057 3.387904 3.680375 2.414936 0.964891 1.570461 4.334488 0.000000 4.760728 5.932251 4.668512 5.339320 3.759472 5.266539 3.096514 6.720387 6.158530 1.039664 1.662047 6.956946 1.654324 5.451168 4.742967 2.971100 3.217641 3.506998 3.560727 3.958372 3.143753 4.001947 3.526158 3.121387 3.383895 3.518715 6.238848 5.860616 6.612475 1.497683 1.917155 2.028911 7.570347 7.839735 6.797815 4.510399 5.338231 4.891576 4.209312 4.746617 4.942260 5.199455 6.085687 5.251748 5.597173 5.969931 3.263685 6.286250 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:1.5835,.4057,-1.5359;1.2619,1.4029,-2.4762;2.104,-.7263,-2.2509;2.6657,.8925,-.7048;.4341,.0646,-.7525;-1.875,1.7537,.4211;-.5982,-1.1909,-1.453;1.8429,3.103,.9211;2.1799,2.353,.4044;-.0206,-3.6038,-.1021;.9669,-3.3858,-.2145;1.1686,3.518,.3358;-.508,-2.9996,-.7892;-1.6242,1.855,-.5236;-.8919,1.2077,-.651;-1.0973,-1.9916,-1.7376;-2.0329,-1.8275,-1.4811;-3.0144,-1.2245,1.7713;-3.2756,-1.2787,.8291;-2.718,-.3026,1.909;.9978,-.6005,1.8726;.8691,.25,2.3454;1.9611,-.7589,1.8265;2.45,-2.9586,-.5791;2.8916,-2.4479,.1299;2.3249,-2.2945,-1.2805;-3.8372,1.0949,-1.9173;-3.0177,1.407,-1.4626;-3.6282,1.1131,-2.8594;-.7224,-2.6628,2.1456;-.0692,-1.9252,2.1867;-1.5859,-2.1995,2.0087;-.1344,4.1512,-.699;.2153,4.1738,-1.5985;-.7174,3.3562,-.6744;3.6075,-1.055,1.1121;4.4731,-1.0119,1.537;3.5748,-.3184,.4787;-3.6688,-1.4304,-.9377;-4.4037,-1.9891,-1.2197;-3.8263,-.5395,-1.3368;-2.1388,1.4249,2.1621;-2.7449,2.0314,2.6055;-1.2435,1.6271,2.5175;.4585,1.8843,2.8975;.9683,2.4017,2.2225;.6512,-.2159,.1654;.7445,2.199,3.7636;-.3172,-3.2602,.8333; 0.2201319 0.2060087 0.1710729 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= 5.94D-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= 612 612 612 612 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94951178983 -1471.94951179 1 1.467102655358e+03 -7.759644683591e+03 2.683220219083e+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. PT344.500S Fri Jul 19 04:10:46 2024 -24.64946 -24.64121 -24.63735 -19.16699 -19.14091 -19.13171 -19.13135 -19.13036 -19.13029 -19.12321 -19.12316 -19.12277 -19.12207 -19.12006 -19.11944 -19.11894 -19.11355 -19.11051 -6.85253 -1.19585 -1.15471 -1.14956 -1.07228 -1.03285 -1.03007 -1.02549 -1.02023 -1.01783 -1.01707 -1.01456 -1.01289 -1.01056 -1.00158 -0.99907 -0.99766 -0.99393 -0.98962 -0.57399 -0.56713 -0.56059 -0.55595 -0.54679 -0.54307 -0.54083 -0.53867 -0.53600 -0.53394 -0.53285 -0.53094 -0.52917 -0.52811 -0.52703 -0.52570 -0.51649 -0.49832 -0.49353 -0.44589 -0.44154 -0.43787 -0.43307 -0.43018 -0.42592 -0.41935 -0.41602 -0.41200 -0.40522 -0.40409 -0.39703 -0.39441 -0.39060 -0.38809 -0.38774 -0.37981 -0.37722 -0.37050 -0.36880 -0.35401 -0.33740 -0.33336 -0.33235 -0.33114 -0.32936 -0.32865 -0.32581 -0.32498 -0.32253 -0.32153 -0.32066 -0.31871 -0.31506 -0.31293 -0.00604 0.01520 0.02195 0.02333 0.04582 0.05366 0.05721 0.06320 0.06862 0.08419 0.08922 0.09744 0.10097 0.10295 0.10750 0.11115 0.11554 0.12269 0.12886 0.13441 0.13774 0.14130 0.14564 0.14686 0.15368 0.15404 0.15678 0.16141 0.16260 0.16789 0.17097 0.17627 0.18319 0.18750 0.19079 0.19227 0.19473 0.19660 0.20063 0.20537 0.20654 0.21088 0.21691 0.21992 0.22803 0.23291 0.23439 0.23549 0.24127 0.24260 0.24406 0.24788 0.25230 0.25484 0.25662 0.25932 0.26028 0.26331 0.26551 0.27054 0.27708 0.27935 0.28097 0.28349 0.28656 0.28948 0.29234 0.29338 0.29519 0.29608 0.29824 0.30063 0.30827 0.30853 0.31183 0.31655 0.31879 0.32499 0.32916 0.33386 0.34051 0.34469 0.35119 0.35341 0.35872 0.37164 0.37440 0.38615 0.40051 0.40617 0.41300 0.42410 0.42595 0.43359 0.43492 0.45444 0.45721 0.46405 0.46494 0.47814 0.48587 0.48628 0.49576 0.50417 0.50821 0.51551 0.51972 0.52869 0.53736 0.54328 0.54875 0.55532 0.56145 0.56229 0.56906 0.57562 0.58336 0.59158 0.59302 0.59844 0.60564 0.61209 0.61486 0.62463 0.63007 0.63257 0.63575 0.64236 0.64691 0.65200 0.66046 0.66557 0.67501 0.68558 0.69292 0.70435 0.70836 0.71483 0.72363 0.73997 0.75115 0.77171 0.78515 0.82335 0.94490 0.95596 0.96622 0.97675 0.97942 0.98169 0.99687 1.00012 1.00287 1.00459 1.00890 1.01682 1.01867 1.02593 1.03202 1.03565 1.04644 1.05169 1.05278 1.05724 1.06407 1.06639 1.07183 1.07898 1.08163 1.09094 1.09379 1.10068 1.10673 1.10796 1.11659 1.11680 1.12018 1.12852 1.13199 1.14019 1.14089 1.14362 1.16093 1.16355 1.16660 1.18774 1.19532 1.20147 1.21150 1.23205 1.24032 1.25701 1.26193 1.27069 1.27737 1.28501 1.29424 1.29955 1.30968 1.31710 1.32397 1.32693 1.32943 1.33377 1.33569 1.34235 1.35166 1.35479 1.35999 1.36540 1.38286 1.38765 1.39314 1.39444 1.39998 1.40422 1.40756 1.41345 1.41735 1.42397 1.43209 1.43694 1.43867 1.44580 1.45406 1.45983 1.46599 1.47268 1.47732 1.49002 1.49953 1.50320 1.51806 1.52120 1.52808 1.53737 1.54902 1.56225 1.56931 1.57615 1.57642 1.58940 1.59087 1.60035 1.61010 1.61458 1.61952 1.62575 1.62874 1.63308 1.64451 1.65624 1.67068 1.67655 1.67930 1.68680 1.69616 1.69932 1.72185 1.72442 1.73784 1.74444 1.75254 1.75666 1.77516 1.78197 1.79152 1.79660 1.80537 1.81637 1.82717 1.82815 1.84691 1.85775 1.87290 1.88213 1.90646 2.02324 2.03367 2.04088 2.04314 2.05117 2.05836 2.06187 2.08282 2.13991 2.16970 2.18001 2.22277 2.23504 2.24107 2.24933 2.25669 2.26602 2.28537 2.29881 2.31577 2.33267 2.33505 2.33864 2.35047 2.35524 2.37225 2.39382 2.40201 2.40448 2.42079 2.44763 2.45146 2.46612 2.49882 2.52210 2.53279 2.56185 2.58287 2.58940 2.60712 2.60957 2.62120 2.65439 2.66237 2.69265 2.71237 2.72033 2.72556 2.73907 2.74023 2.74612 2.76696 2.77431 2.78098 2.78933 2.79636 2.81140 2.82036 2.82507 2.83092 2.86658 2.88305 2.90976 2.91418 2.92722 2.94940 3.01694 3.07563 3.08304 3.08318 3.09062 3.09650 3.09863 3.10309 3.10564 3.11048 3.11588 3.11779 3.12855 3.12915 3.13365 3.13827 3.13992 3.14380 3.14798 3.16078 3.16418 3.16782 3.17187 3.17926 3.19363 3.19512 3.20122 3.21366 3.22213 3.25371 3.29358 3.29603 3.30414 3.31043 3.31356 3.31784 3.32199 3.33138 3.33744 3.34336 3.34532 3.35684 3.36079 3.37569 3.37627 3.49895 3.57828 3.66378 3.68551 3.69565 3.69862 3.71058 3.71858 3.73907 3.74590 3.74881 3.75565 3.76087 3.77878 3.78916 3.79124 3.81779 3.82639 3.83069 3.85557 3.86107 3.88466 3.89917 3.90711 3.91336 3.92114 3.92412 3.93002 3.93403 3.93632 3.94092 3.94566 3.95532 3.95745 3.96429 3.96888 3.96993 3.98383 4.00243 4.01485 4.09617 4.21959 4.23135 4.38447 4.65149 4.66449 4.98618 5.00446 5.01088 5.01733 5.02348 5.02843 5.03974 5.04972 5.05429 5.05894 5.07159 5.14758 5.22195 5.24003 5.27351 5.38403 5.39273 5.40381 5.41357 5.41872 5.43218 5.44445 5.45795 5.47186 5.47596 5.48143 5.48804 5.53534 5.54808 5.63552 5.65393 5.65986 5.66756 5.67233 5.67977 5.68647 5.69625 5.70136 5.71422 5.71941 5.73130 5.74965 5.76633 5.79818 5.81045 6.36366 6.36969 6.39612 6.44111 6.46593 6.48588 6.55610 6.63371 6.66120 14.59445 49.88416 49.89062 49.90146 49.90905 49.91721 49.92487 49.93139 49.93644 49.94445 49.95443 49.96136 49.96949 49.97120 49.97598 50.01354 66.85549 66.86433 66.88085 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 1.049000 -0.449213 -0.469441 -0.464179 -0.968536 0.435884 0.373531 -0.695582 0.297886 -0.639673 0.434770 0.403182 0.478938 -0.816338 0.423118 -0.784457 0.427451 -0.756599 0.388005 0.382954 -0.859756 0.449785 0.413277 -0.645760 0.377206 0.293748 -0.737655 0.405455 0.314289 -0.725760 0.351700 0.392207 -0.721687 0.304340 0.391543 -0.696624 0.376357 0.317950 -0.778567 0.350784 0.430573 -0.770063 0.346043 0.419166 -0.764387 0.397563 0.475344 0.355693 0.486534 -0.00000 -0.7798 1.0263 6.4658 6.5931 -108.0443 -153.4985 -119.7116 -3.5052 28.5487 14.6372 19.0405 -26.4137 7.3732 -3.5052 28.5487 14.6372 67.1715 -8.6123 62.5009 -36.9438 -46.0094 22.3695 -17.2388 93.3560 -5.0304 -58.0755 -3009.1722 -4010.0913 -1834.7582 106.5903 367.9108 61.8205 10.2760 229.6355 212.0724 -1186.1781 -819.2090 -832.3092 114.2727 9.9315 -96.7459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9495118 RMSD=3.915e-09 Dipole=2.5835279,0.223671,-0.061132 Quadrupole=3.5179231,-2.7964103,-0.7215127,-5.2799746,-21.4529233,19.62936 PG=C01 [X(B1F3H30O15)] 0 -1.5980325618 -0.5294959942 -1.4798311184 0 -2.431595886 0.5481960817 -1.8347578749 0 -2.4361010141 -1.6528004137 -1.1645314784 0 -0.8264067026 -0.9137453791 -2.6441736776 0 -0.7488707264 -0.1681267764 -0.3845916704 0 0.7356670944 2.4463616034 0.3384529977 0 -1.451952556 -0.4262858632 1.2190126472 0 1.0221305317 1.1344089192 -3.4151537446 0 0.4248349383 0.3997943471 -3.1993633304 0 -0.3368401171 -2.8076561717 2.2516895656 0 -0.5148625289 -3.2381282018 1.3471095081 0 0.527684561 1.939371644 -3.1375529911 0 -0.934080219 -1.960411947 2.2671376255 0 -0.2165629597 2.4736202147 0.0972923866 0 -0.4523611652 1.5307774711 -0.0668218013 0 -1.7524687634 -0.7075187275 2.1144835495 0 -1.4072708631 -0.028187256 2.7369158887 0 1.9515566063 0.6904201333 3.0641853564 0 1.0329826346 0.9140769056 3.3196068481 0 2.1320164866 1.2076914332 2.2538854467 0 1.7632978205 -1.323522243 -0.4580270936 0 2.3070985378 -0.6350342284 -0.8983759648 0 1.6253356094 -2.038628916 -1.1096526274 0 -0.9693654176 -3.7856240505 -0.070191643 0 -0.2638395342 -3.7407950524 -0.7473854658 0 -1.6066362594 -3.1149491958 -0.3746119128 0 -1.4730263386 3.4086673572 2.3254024949 0 -1.0664460481 3.0929726435 1.4823349173 0 -2.4253318783 3.3970271105 2.1687268509 0 2.0251677154 -1.8891655241 2.1684057803 0 2.0662582483 -1.7256489668 1.1967803527 0 1.995751051 -0.9787845261 2.5549508704 0 -0.3447840727 3.3530740222 -2.4974288888 0 -1.2662251115 3.2528868509 -2.7674170519 0 -0.3306991544 3.0942297536 -1.5459571764 0 0.7558856168 -3.2107303099 -2.1954473201 0 1.1089455502 -3.7607235668 -2.9057149141 0 0.1838162702 -2.5484864114 -2.6185883539 0 -0.7011428159 1.2346315285 3.7545954 0 -0.9614231873 1.2872916391 4.6826236452 0 -1.0184623592 2.0683277881 3.3279211532 0 2.4633863014 2.162714177 0.7170959014 0 2.9996937937 2.9607607395 0.8022913352 0 2.7567937564 1.7255724903 -0.1146107142 0 3.011340636 0.8282442201 -1.6103743815 0 2.3363775593 0.9885187371 -2.318947039 0 0.1243317268 -0.6217406253 -0.3958784785 0 3.8715189482 0.8000267933 -2.046622031 0 0.6429446448 -2.4599181947 2.2505877238 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:-1.598,-.5295,-1.4798;-2.4316,.5482,-1.8348;-2.4361,-1.6528,-1.1645;-.8264,-.9137,-2.6442;-.7489,-.1681,-.3846;.7357,2.4464,.3385;-1.452,-.4263,1.219;1.0221,1.1344,-3.4152;.4248,.3998,-3.1994;-.3368,-2.8077,2.2517;-.5149,-3.2381,1.3471;.5277,1.9394,-3.1376;-.9341,-1.9604,2.2671;-.2166,2.4736,.0973;-.4524,1.5308,-.0668;-1.7525,-.7075,2.1145;-1.4073,-.0282,2.7369;1.9516,.6904,3.0642;1.033,.9141,3.3196;2.132,1.2077,2.2539;1.7633,-1.3235,-.458;2.3071,-.635,-.8984;1.6253,-2.0386,-1.1097;-.9694,-3.7856,-.0702;-.2638,-3.7408,-.7474;-1.6066,-3.1149,-.3746;-1.473,3.4087,2.3254;-1.0664,3.093,1.4823;-2.4253,3.397,2.1687;2.0252,-1.8892,2.1684;2.0663,-1.7256,1.1968;1.9958,-.9788,2.555;-.3448,3.3531,-2.4974;-1.2662,3.2529,-2.7674;-.3307,3.0942,-1.546;.7559,-3.2107,-2.1954;1.1089,-3.7607,-2.9057;.1838,-2.5485,-2.6186;-.7011,1.2346,3.7546;-.9614,1.2873,4.6826;-1.0185,2.0683,3.3279;2.4634,2.1627,.7171;2.9997,2.9608,.8023;2.7568,1.7256,-.1146;3.0113,.8282,-1.6104;2.3364,.9885,-2.3189;.1243,-.6217,-.3959;3.8715,.8,-2.0466;.6429,-2.4599,2.2506; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF46/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/ CONF46 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 2137.4154452539 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) -0.0596712314 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407914 0.000000 1.436519 2.300784 0.000000 1.448706 2.317123 2.307956 0.000000 1.432206 2.334023 2.378930 2.380687 0.000000 4.196193 4.284557 5.396499 4.756727 3.092280 0.000000 2.704764 3.351840 2.855551 3.943746 1.769892 3.716607 0.000000 3.657774 3.843114 4.979277 2.864688 3.743975 3.986583 5.480178 0.000000 2.812893 3.169127 4.066773 1.897163 3.102106 4.098927 4.871015 0.971075 0.000000 4.550260 5.687600 4.172668 5.272196 3.753247 5.693457 2.825035 7.035609 6.370390 0.000000 4.062209 5.304187 3.537338 4.629272 3.532486 5.907168 2.966649 6.645343 5.898129 1.017479 0.000000 3.655410 3.519941 5.057721 3.196445 3.694582 3.518936 5.338067 0.984634 1.544246 7.233644 6.928608 0.000000 4.065480 5.035992 3.758596 5.022757 3.205972 5.091909 1.928808 6.759668 6.107361 1.036705 1.629342 6.823177 0.000000 3.662579 3.513751 4.852411 4.400204 2.737589 0.982672 3.345728 3.957919 3.947162 5.705066 5.854494 3.362075 4.988357 0.000000 2.748433 2.829918 3.908370 3.571883 1.753617 1.553690 2.546105 3.680022 3.444040 4.920452 4.974492 3.249127 4.227035 0.985640 0.000000 3.602033 4.199350 3.480352 4.852313 2.746549 4.392273 0.985530 6.455075 5.848398 2.536416 2.919677 6.307853 1.504262 4.067888 3.385017 0.000000 4.250724 4.720345 4.349615 5.484318 3.193256 4.058103 1.569876 6.715771 6.227294 3.017733 3.609941 6.490356 2.044038 3.826805 3.347113 0.983908 0.000000 5.893714 6.575097 6.528726 6.547961 4.463572 3.462851 4.029339 6.560701 6.453478 4.258339 4.946217 6.484508 3.998637 4.084483 4.035868 4.071360 3.450395 0.000000 5.660455 6.221306 6.223415 6.508836 4.250559 3.365051 3.519087 6.738373 6.567443 4.107086 4.850503 6.557551 3.638642 3.791682 3.748928 3.441022 2.679968 0.979306 0.000000 5.556233 6.162670 6.382451 6.102765 4.141733 2.674505 4.072552 5.777129 5.771056 4.713626 5.252954 5.672464 4.408855 3.430641 3.488420 4.333208 3.779850 0.978121 1.558797 0.000000 3.601819 4.795399 4.271127 3.413755 2.766102 3.987785 3.735683 3.916038 3.503745 3.735746 3.480553 4.399213 3.886901 4.318162 3.634448 4.399760 4.683808 4.061697 4.450924 3.727930 0.000000 3.949592 4.973135 4.858460 3.597825 3.133836 3.673437 4.319418 3.334103 3.147750 4.651195 4.447670 3.848090 4.720418 4.126010 3.605113 5.055953 5.232605 4.193463 4.670599 3.655550 0.981653 0.000000 3.578354 4.865813 4.080091 3.103411 3.108271 4.796213 4.182348 3.968294 3.428411 3.967387 3.472021 4.598011 4.237858 5.020926 4.259693 4.855561 5.294777 4.997505 5.356089 4.701990 0.977255 1.574648 0.000000 3.603426 4.902429 2.810308 3.859211 3.637822 6.473930 3.630440 6.273879 5.408626 2.597622 1.585896 6.665241 2.965763 6.306576 5.341482 3.854969 4.710620 6.196053 6.130850 6.320847 3.698623 4.620316 3.296202 0.000000 3.553729 4.927169 3.041784 3.450579 3.623649 6.360736 4.032903 5.704237 4.861167 3.141740 2.168547 6.213188 3.564595 6.271736 5.318664 4.427988 5.218357 6.250738 6.315854 6.263806 3.168000 4.034634 2.568577 0.978963 0.000000 2.811788 4.028799 1.857381 3.256527 3.069141 6.076432 3.129293 5.849133 4.945656 2.933304 2.042417 6.142909 2.960427 5.778158 4.796860 3.465918 4.387420 6.242347 6.070246 6.290608 3.817411 4.662792 3.484881 0.973956 1.527660 0.000000 5.477642 5.138880 6.222990 6.618010 4.545539 3.122872 3.991417 6.659733 6.571015 6.319733 6.786385 6.000463 5.396376 2.723507 3.207953 4.131049 3.462028 4.434235 3.673078 4.224422 6.372981 6.405749 7.146502 7.599367 7.875212 7.061551 0.000000 4.709489 4.398025 5.603947 5.756690 3.771079 2.230288 3.550089 5.673052 5.603162 5.995136 6.356522 5.021495 5.115675 1.739035 2.284172 3.913307 3.381091 4.169274 3.539881 3.792063 5.592663 5.562969 6.348025 7.052294 7.232995 6.502180 0.987792 0.000000 5.423466 4.913631 6.050743 6.656075 4.694708 3.774332 4.057973 6.941481 6.776669 6.547272 6.953433 6.245132 5.561984 3.165783 3.517553 4.159686 3.618201 5.223478 4.410159 5.056666 6.835791 6.932571 7.530075 7.663098 8.007763 7.038797 0.965178 1.552467 0.000000 5.318450 6.467518 5.573801 5.678366 4.144280 4.879378 3.889952 6.428392 6.050896 2.535674 2.990983 6.712179 2.961752 5.324356 4.778117 3.958501 3.945640 2.731685 3.188709 3.099878 2.699385 3.325279 3.305733 4.192267 4.143661 4.599944 6.350515 5.903429 6.910194 0.000000 4.692767 5.881436 5.084520 4.876436 3.584908 4.462384 3.750553 5.526307 5.151491 2.838742 2.995393 5.880989 3.194184 4.904489 4.306326 4.057271 4.161586 3.055773 3.541497 3.118699 1.729705 2.374263 2.368967 3.881202 3.642794 4.229608 6.337312 5.754519 6.881924 0.986145 0.000000 5.421864 6.418926 5.824960 5.916054 4.102563 4.269930 3.738535 6.407470 6.122123 2.979550 3.587018 6.563189 3.103279 4.780535 4.377767 3.783748 3.537980 1.745714 2.257110 2.211309 3.041532 3.484332 3.832727 4.854033 4.862086 5.111040 5.597753 5.206416 6.232405 0.989483 1.551581 0.000000 4.204817 3.558266 5.586502 4.296422 4.126284 3.167290 5.414917 2.762815 3.131595 7.778739 7.632388 1.780313 7.161110 2.742710 3.039768 6.303945 6.321406 6.579853 6.456381 5.771672 5.520301 5.049204 5.905739 7.565883 7.306995 6.923435 4.953355 4.053020 5.109170 7.407278 6.727090 7.054760 0.000000 4.009288 3.089222 5.291845 4.191593 4.201053 3.782127 5.427930 3.184978 3.344607 7.923722 7.721862 2.253982 7.255036 3.148906 3.304731 6.305093 6.409604 7.136382 6.914351 6.398777 5.954394 5.601597 6.253755 7.543460 7.348258 6.811074 5.099397 4.257449 5.072457 7.850880 7.183740 7.541560 0.965394 0.000000 3.839518 3.313527 5.206966 4.185173 3.488066 2.260060 4.614791 3.027365 3.250318 7.018149 6.964374 2.145623 6.360280 1.760242 2.155696 5.465670 5.408465 5.678064 5.503309 4.905385 5.008488 4.613540 5.510233 7.065279 6.881842 6.446237 4.048606 3.116389 4.275284 6.646866 6.041460 6.230511 0.986153 1.546721 0.000000 3.638963 4.941626 3.698474 2.825092 3.847197 6.198689 4.928105 4.520930 3.762091 4.597124 3.763676 5.240533 4.932945 6.205977 5.335991 5.579732 6.255880 6.656751 6.892506 6.419716 2.755914 3.274579 1.818987 2.797089 1.848700 2.984313 8.320009 7.522210 8.533969 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4.209312 4.746617 4.942260 5.199455 6.085687 5.251748 5.597173 5.969931 3.263685 6.286250 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:1.5835,.4057,-1.5359;1.2619,1.4029,-2.4762;2.104,-.7263,-2.2509;2.6657,.8925,-.7048;.4341,.0646,-.7525;-1.875,1.7537,.4211;-.5982,-1.1909,-1.453;1.8429,3.103,.9211;2.1799,2.353,.4044;-.0206,-3.6038,-.1021;.9669,-3.3858,-.2145;1.1686,3.518,.3358;-.508,-2.9996,-.7892;-1.6242,1.855,-.5236;-.8919,1.2077,-.651;-1.0973,-1.9916,-1.7376;-2.0329,-1.8275,-1.4811;-3.0144,-1.2245,1.7713;-3.2756,-1.2787,.8291;-2.718,-.3026,1.909;.9978,-.6005,1.8726;.8691,.25,2.3454;1.9611,-.7589,1.8265;2.45,-2.9586,-.5791;2.8916,-2.4479,.1299;2.3249,-2.2945,-1.2805;-3.8372,1.0949,-1.9173;-3.0177,1.407,-1.4626;-3.6282,1.1131,-2.8594;-.7224,-2.6628,2.1456;-.0692,-1.9252,2.1867;-1.5859,-2.1995,2.0087;-.1344,4.1512,-.699;.2153,4.1738,-1.5985;-.7174,3.3562,-.6744;3.6075,-1.055,1.1121;4.4731,-1.0119,1.537;3.5748,-.3184,.4787;-3.6688,-1.4304,-.9377;-4.4037,-1.9891,-1.2197;-3.8263,-.5395,-1.3368;-2.1388,1.4249,2.1621;-2.7449,2.0314,2.6055;-1.2435,1.6271,2.5175;.4585,1.8843,2.8975;.9683,2.4017,2.2225;.6512,-.2159,.1654;.7445,2.199,3.7636;-.3172,-3.2602,.8333; 0.2201319 0.2060087 0.1710729 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= 5.94D-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= 612 612 612 612 612 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94951178983 -1471.94951179 1 1.467102655358e+03 -7.759644683591e+03 2.683220219083e+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. PT30778.400S Fri Jul 19 04:45:07 2024 -24.64946 -24.64121 -24.63735 -19.16699 -19.14091 -19.13171 -19.13135 -19.13036 -19.13029 -19.12321 -19.12316 -19.12277 -19.12207 -19.12006 -19.11944 -19.11894 -19.11355 -19.11051 -6.85253 -1.19585 -1.15471 -1.14956 -1.07228 -1.03285 -1.03007 -1.02549 -1.02023 -1.01783 -1.01707 -1.01456 -1.01289 -1.01056 -1.00158 -0.99907 -0.99766 -0.99393 -0.98962 -0.57399 -0.56713 -0.56059 -0.55595 -0.54679 -0.54307 -0.54083 -0.53867 -0.53600 -0.53394 -0.53285 -0.53094 -0.52917 -0.52811 -0.52703 -0.52570 -0.51649 -0.49832 -0.49353 -0.44589 -0.44154 -0.43787 -0.43307 -0.43018 -0.42592 -0.41935 -0.41602 -0.41200 -0.40522 -0.40409 -0.39703 -0.39441 -0.39060 -0.38809 -0.38774 -0.37981 -0.37722 -0.37050 -0.36880 -0.35401 -0.33740 -0.33336 -0.33235 -0.33114 -0.32936 -0.32865 -0.32581 -0.32498 -0.32253 -0.32153 -0.32066 -0.31871 -0.31506 -0.31293 -0.00604 0.01520 0.02195 0.02333 0.04582 0.05366 0.05721 0.06320 0.06862 0.08419 0.08922 0.09744 0.10097 0.10295 0.10750 0.11115 0.11554 0.12269 0.12886 0.13441 0.13774 0.14130 0.14564 0.14686 0.15368 0.15404 0.15678 0.16141 0.16260 0.16789 0.17097 0.17627 0.18319 0.18750 0.19079 0.19227 0.19473 0.19660 0.20063 0.20537 0.20654 0.21088 0.21691 0.21992 0.22803 0.23291 0.23439 0.23549 0.24127 0.24260 0.24406 0.24788 0.25230 0.25484 0.25662 0.25932 0.26028 0.26331 0.26551 0.27054 0.27708 0.27935 0.28097 0.28349 0.28656 0.28948 0.29234 0.29338 0.29519 0.29608 0.29824 0.30063 0.30827 0.30853 0.31183 0.31655 0.31879 0.32499 0.32916 0.33386 0.34051 0.34469 0.35119 0.35341 0.35872 0.37164 0.37440 0.38615 0.40051 0.40617 0.41300 0.42410 0.42595 0.43359 0.43492 0.45444 0.45721 0.46405 0.46494 0.47814 0.48587 0.48628 0.49576 0.50417 0.50821 0.51551 0.51972 0.52869 0.53736 0.54328 0.54875 0.55532 0.56145 0.56229 0.56906 0.57562 0.58336 0.59158 0.59302 0.59844 0.60564 0.61209 0.61486 0.62463 0.63007 0.63257 0.63575 0.64236 0.64691 0.65200 0.66046 0.66557 0.67501 0.68558 0.69292 0.70435 0.70836 0.71483 0.72363 0.73997 0.75115 0.77171 0.78515 0.82335 0.94490 0.95596 0.96622 0.97675 0.97942 0.98169 0.99687 1.00012 1.00287 1.00459 1.00890 1.01682 1.01867 1.02593 1.03202 1.03565 1.04644 1.05169 1.05278 1.05724 1.06407 1.06639 1.07183 1.07898 1.08163 1.09094 1.09379 1.10068 1.10673 1.10796 1.11659 1.11680 1.12018 1.12852 1.13199 1.14019 1.14089 1.14362 1.16093 1.16355 1.16660 1.18774 1.19532 1.20147 1.21150 1.23205 1.24032 1.25701 1.26193 1.27069 1.27737 1.28501 1.29424 1.29955 1.30968 1.31710 1.32397 1.32693 1.32943 1.33377 1.33569 1.34235 1.35166 1.35479 1.35999 1.36540 1.38286 1.38765 1.39314 1.39444 1.39998 1.40422 1.40756 1.41345 1.41735 1.42397 1.43209 1.43694 1.43867 1.44580 1.45406 1.45983 1.46599 1.47268 1.47732 1.49002 1.49953 1.50320 1.51806 1.52120 1.52808 1.53737 1.54902 1.56225 1.56931 1.57615 1.57642 1.58940 1.59087 1.60035 1.61010 1.61458 1.61952 1.62575 1.62874 1.63308 1.64451 1.65624 1.67068 1.67655 1.67930 1.68680 1.69616 1.69932 1.72185 1.72442 1.73784 1.74444 1.75254 1.75666 1.77516 1.78197 1.79152 1.79660 1.80537 1.81637 1.82717 1.82815 1.84691 1.85775 1.87290 1.88213 1.90646 2.02324 2.03367 2.04088 2.04314 2.05117 2.05836 2.06187 2.08282 2.13991 2.16970 2.18001 2.22277 2.23504 2.24107 2.24933 2.25669 2.26602 2.28537 2.29881 2.31577 2.33267 2.33505 2.33864 2.35047 2.35524 2.37225 2.39382 2.40201 2.40448 2.42079 2.44763 2.45146 2.46612 2.49882 2.52210 2.53279 2.56185 2.58287 2.58940 2.60712 2.60957 2.62120 2.65439 2.66237 2.69265 2.71237 2.72033 2.72556 2.73907 2.74023 2.74612 2.76696 2.77431 2.78098 2.78933 2.79636 2.81140 2.82036 2.82507 2.83092 2.86658 2.88305 2.90976 2.91418 2.92722 2.94940 3.01694 3.07563 3.08304 3.08318 3.09062 3.09650 3.09863 3.10309 3.10564 3.11048 3.11588 3.11779 3.12855 3.12915 3.13365 3.13827 3.13992 3.14380 3.14798 3.16078 3.16418 3.16782 3.17187 3.17926 3.19363 3.19512 3.20122 3.21366 3.22213 3.25371 3.29358 3.29603 3.30414 3.31043 3.31356 3.31784 3.32199 3.33138 3.33744 3.34336 3.34532 3.35684 3.36079 3.37569 3.37627 3.49895 3.57828 3.66378 3.68551 3.69565 3.69862 3.71058 3.71858 3.73907 3.74590 3.74881 3.75565 3.76087 3.77878 3.78916 3.79124 3.81779 3.82639 3.83069 3.85557 3.86107 3.88466 3.89917 3.90711 3.91336 3.92114 3.92412 3.93002 3.93403 3.93632 3.94092 3.94566 3.95532 3.95745 3.96429 3.96888 3.96993 3.98383 4.00243 4.01485 4.09617 4.21959 4.23135 4.38447 4.65149 4.66449 4.98618 5.00446 5.01088 5.01733 5.02348 5.02843 5.03974 5.04972 5.05429 5.05894 5.07159 5.14758 5.22195 5.24003 5.27351 5.38403 5.39273 5.40381 5.41357 5.41872 5.43218 5.44445 5.45795 5.47186 5.47596 5.48143 5.48804 5.53534 5.54808 5.63552 5.65393 5.65986 5.66756 5.67233 5.67977 5.68647 5.69625 5.70136 5.71422 5.71941 5.73130 5.74965 5.76633 5.79818 5.81045 6.36366 6.36969 6.39612 6.44111 6.46593 6.48588 6.55610 6.63371 6.66120 14.59445 49.88416 49.89062 49.90146 49.90905 49.91721 49.92487 49.93139 49.93644 49.94445 49.95443 49.96136 49.96949 49.97120 49.97598 50.01354 66.85549 66.86433 66.88085 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 1.049000 -0.449213 -0.469441 -0.464179 -0.968536 0.435884 0.373531 -0.695582 0.297886 -0.639673 0.434770 0.403182 0.478938 -0.816338 0.423118 -0.784457 0.427451 -0.756599 0.388005 0.382954 -0.859756 0.449785 0.413277 -0.645760 0.377206 0.293748 -0.737655 0.405455 0.314289 -0.725760 0.351700 0.392207 -0.721687 0.304340 0.391543 -0.696624 0.376357 0.317950 -0.778567 0.350784 0.430573 -0.770063 0.346043 0.419166 -0.764387 0.397563 0.475344 0.355693 0.486534 -0.00000 -0.7798 1.0263 6.4658 6.5931 -108.0443 -153.4985 -119.7116 -3.5052 28.5487 14.6372 19.0405 -26.4137 7.3732 -3.5052 28.5487 14.6372 67.1715 -8.6123 62.5009 -36.9438 -46.0094 22.3695 -17.2388 93.3560 -5.0304 -58.0755 -3009.1722 -4010.0913 -1834.7582 106.5903 367.9108 61.8205 10.2760 229.6355 212.0724 -1186.1781 -819.2090 -832.3092 114.2727 9.9315 -96.7459 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/CONF46 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9495118 RMSD=3.915e-09 Dipole=2.5835279,0.223671,-0.061132 Quadrupole=3.5179231,-2.7964103,-0.7215127,-5.2799746,-21.4529233,19.62936 PG=C01 [X(B1F3H30O15)] 0 -1.5980325618 -0.5294959942 -1.4798311184 0 -2.431595886 0.5481960817 -1.8347578749 0 -2.4361010141 -1.6528004137 -1.1645314784 0 -0.8264067026 -0.9137453791 -2.6441736776 0 -0.7488707264 -0.1681267764 -0.3845916704 0 0.7356670944 2.4463616034 0.3384529977 0 -1.451952556 -0.4262858632 1.2190126472 0 1.0221305317 1.1344089192 -3.4151537446 0 0.4248349383 0.3997943471 -3.1993633304 0 -0.3368401171 -2.8076561717 2.2516895656 0 -0.5148625289 -3.2381282018 1.3471095081 0 0.527684561 1.939371644 -3.1375529911 0 -0.934080219 -1.960411947 2.2671376255 0 -0.2165629597 2.4736202147 0.0972923866 0 -0.4523611652 1.5307774711 -0.0668218013 0 -1.7524687634 -0.7075187275 2.1144835495 0 -1.4072708631 -0.028187256 2.7369158887 0 1.9515566063 0.6904201333 3.0641853564 0 1.0329826346 0.9140769056 3.3196068481 0 2.1320164866 1.2076914332 2.2538854467 0 1.7632978205 -1.323522243 -0.4580270936 0 2.3070985378 -0.6350342284 -0.8983759648 0 1.6253356094 -2.038628916 -1.1096526274 0 -0.9693654176 -3.7856240505 -0.070191643 0 -0.2638395342 -3.7407950524 -0.7473854658 0 -1.6066362594 -3.1149491958 -0.3746119128 0 -1.4730263386 3.4086673572 2.3254024949 0 -1.0664460481 3.0929726435 1.4823349173 0 -2.4253318783 3.3970271105 2.1687268509 0 2.0251677154 -1.8891655241 2.1684057803 0 2.0662582483 -1.7256489668 1.1967803527 0 1.995751051 -0.9787845261 2.5549508704 0 -0.3447840727 3.3530740222 -2.4974288888 0 -1.2662251115 3.2528868509 -2.7674170519 0 -0.3306991544 3.0942297536 -1.5459571764 0 0.7558856168 -3.2107303099 -2.1954473201 0 1.1089455502 -3.7607235668 -2.9057149141 0 0.1838162702 -2.5484864114 -2.6185883539 0 -0.7011428159 1.2346315285 3.7545954 0 -0.9614231873 1.2872916391 4.6826236452 0 -1.0184623592 2.0683277881 3.3279211532 0 2.4633863014 2.162714177 0.7170959014 0 2.9996937937 2.9607607395 0.8022913352 0 2.7567937564 1.7255724903 -0.1146107142 0 3.011340636 0.8282442201 -1.6103743815 0 2.3363775593 0.9885187371 -2.318947039 0 0.1243317268 -0.6217406253 -0.3958784785 0 3.8715189482 0.8000267933 -2.046622031 0 0.6429446448 -2.4599181947 2.2505877238 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:-1.598,-.5295,-1.4798;-2.4316,.5482,-1.8348;-2.4361,-1.6528,-1.1645;-.8264,-.9137,-2.6442;-.7489,-.1681,-.3846;.7357,2.4464,.3385;-1.452,-.4263,1.219;1.0221,1.1344,-3.4152;.4248,.3998,-3.1994;-.3368,-2.8077,2.2517;-.5149,-3.2381,1.3471;.5277,1.9394,-3.1376;-.9341,-1.9604,2.2671;-.2166,2.4736,.0973;-.4524,1.5308,-.0668;-1.7525,-.7075,2.1145;-1.4073,-.0282,2.7369;1.9516,.6904,3.0642;1.033,.9141,3.3196;2.132,1.2077,2.2539;1.7633,-1.3235,-.458;2.3071,-.635,-.8984;1.6253,-2.0386,-1.1097;-.9694,-3.7856,-.0702;-.2638,-3.7408,-.7474;-1.6066,-3.1149,-.3746;-1.473,3.4087,2.3254;-1.0664,3.093,1.4823;-2.4253,3.397,2.1687;2.0252,-1.8892,2.1684;2.0663,-1.7256,1.1968;1.9958,-.9788,2.555;-.3448,3.3531,-2.4974;-1.2662,3.2529,-2.7674;-.3307,3.0942,-1.546;.7559,-3.2107,-2.1954;1.1089,-3.7607,-2.9057;.1838,-2.5485,-2.6186;-.7011,1.2346,3.7546;-.9614,1.2873,4.6826;-1.0185,2.0683,3.3279;2.4634,2.1627,.7171;2.9997,2.9608,.8023;2.7568,1.7256,-.1146;3.0113,.8282,-1.6104;2.3364,.9885,-2.3189;.1243,-.6217,-.3959;3.8715,.8,-2.0466;.6429,-2.4599,2.2506; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF46/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/ CONF46 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 2137.4154452539 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) -0.0596712314 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407914 0.000000 1.436519 2.300784 0.000000 1.448706 2.317123 2.307956 0.000000 1.432206 2.334023 2.378930 2.380687 0.000000 4.196193 4.284557 5.396499 4.756727 3.092280 0.000000 2.704764 3.351840 2.855551 3.943746 1.769892 3.716607 0.000000 3.657774 3.843114 4.979277 2.864688 3.743975 3.986583 5.480178 0.000000 2.812893 3.169127 4.066773 1.897163 3.102106 4.098927 4.871015 0.971075 0.000000 4.550260 5.687600 4.172668 5.272196 3.753247 5.693457 2.825035 7.035609 6.370390 0.000000 4.062209 5.304187 3.537338 4.629272 3.532486 5.907168 2.966649 6.645343 5.898129 1.017479 0.000000 3.655410 3.519941 5.057721 3.196445 3.694582 3.518936 5.338067 0.984634 1.544246 7.233644 6.928608 0.000000 4.065480 5.035992 3.758596 5.022757 3.205972 5.091909 1.928808 6.759668 6.107361 1.036705 1.629342 6.823177 0.000000 3.662579 3.513751 4.852411 4.400204 2.737589 0.982672 3.345728 3.957919 3.947162 5.705066 5.854494 3.362075 4.988357 0.000000 2.748433 2.829918 3.908370 3.571883 1.753617 1.553690 2.546105 3.680022 3.444040 4.920452 4.974492 3.249127 4.227035 0.985640 0.000000 3.602033 4.199350 3.480352 4.852313 2.746549 4.392273 0.985530 6.455075 5.848398 2.536416 2.919677 6.307853 1.504262 4.067888 3.385017 0.000000 4.250724 4.720345 4.349615 5.484318 3.193256 4.058103 1.569876 6.715771 6.227294 3.017733 3.609941 6.490356 2.044038 3.826805 3.347113 0.983908 0.000000 5.893714 6.575097 6.528726 6.547961 4.463572 3.462851 4.029339 6.560701 6.453478 4.258339 4.946217 6.484508 3.998637 4.084483 4.035868 4.071360 3.450395 0.000000 5.660455 6.221306 6.223415 6.508836 4.250559 3.365051 3.519087 6.738373 6.567443 4.107086 4.850503 6.557551 3.638642 3.791682 3.748928 3.441022 2.679968 0.979306 0.000000 5.556233 6.162670 6.382451 6.102765 4.141733 2.674505 4.072552 5.777129 5.771056 4.713626 5.252954 5.672464 4.408855 3.430641 3.488420 4.333208 3.779850 0.978121 1.558797 0.000000 3.601819 4.795399 4.271127 3.413755 2.766102 3.987785 3.735683 3.916038 3.503745 3.735746 3.480553 4.399213 3.886901 4.318162 3.634448 4.399760 4.683808 4.061697 4.450924 3.727930 0.000000 3.949592 4.973135 4.858460 3.597825 3.133836 3.673437 4.319418 3.334103 3.147750 4.651195 4.447670 3.848090 4.720418 4.126010 3.605113 5.055953 5.232605 4.193463 4.670599 3.655550 0.981653 0.000000 3.578354 4.865813 4.080091 3.103411 3.108271 4.796213 4.182348 3.968294 3.428411 3.967387 3.472021 4.598011 4.237858 5.020926 4.259693 4.855561 5.294777 4.997505 5.356089 4.701990 0.977255 1.574648 0.000000 3.603426 4.902429 2.810308 3.859211 3.637822 6.473930 3.630440 6.273879 5.408626 2.597622 1.585896 6.665241 2.965763 6.306576 5.341482 3.854969 4.710620 6.196053 6.130850 6.320847 3.698623 4.620316 3.296202 0.000000 3.553729 4.927169 3.041784 3.450579 3.623649 6.360736 4.032903 5.704237 4.861167 3.141740 2.168547 6.213188 3.564595 6.271736 5.318664 4.427988 5.218357 6.250738 6.315854 6.263806 3.168000 4.034634 2.568577 0.978963 0.000000 2.811788 4.028799 1.857381 3.256527 3.069141 6.076432 3.129293 5.849133 4.945656 2.933304 2.042417 6.142909 2.960427 5.778158 4.796860 3.465918 4.387420 6.242347 6.070246 6.290608 3.817411 4.662792 3.484881 0.973956 1.527660 0.000000 5.477642 5.138880 6.222990 6.618010 4.545539 3.122872 3.991417 6.659733 6.571015 6.319733 6.786385 6.000463 5.396376 2.723507 3.207953 4.131049 3.462028 4.434235 3.673078 4.224422 6.372981 6.405749 7.146502 7.599367 7.875212 7.061551 0.000000 4.709489 4.398025 5.603947 5.756690 3.771079 2.230288 3.550089 5.673052 5.603162 5.995136 6.356522 5.021495 5.115675 1.739035 2.284172 3.913307 3.381091 4.169274 3.539881 3.792063 5.592663 5.562969 6.348025 7.052294 7.232995 6.502180 0.987792 0.000000 5.423466 4.913631 6.050743 6.656075 4.694708 3.774332 4.057973 6.941481 6.776669 6.547272 6.953433 6.245132 5.561984 3.165783 3.517553 4.159686 3.618201 5.223478 4.410159 5.056666 6.835791 6.932571 7.530075 7.663098 8.007763 7.038797 0.965178 1.552467 0.000000 5.318450 6.467518 5.573801 5.678366 4.144280 4.879378 3.889952 6.428392 6.050896 2.535674 2.990983 6.712179 2.961752 5.324356 4.778117 3.958501 3.945640 2.731685 3.188709 3.099878 2.699385 3.325279 3.305733 4.192267 4.143661 4.599944 6.350515 5.903429 6.910194 0.000000 4.692767 5.881436 5.084520 4.876436 3.584908 4.462384 3.750553 5.526307 5.151491 2.838742 2.995393 5.880989 3.194184 4.904489 4.306326 4.057271 4.161586 3.055773 3.541497 3.118699 1.729705 2.374263 2.368967 3.881202 3.642794 4.229608 6.337312 5.754519 6.881924 0.986145 0.000000 5.421864 6.418926 5.824960 5.916054 4.102563 4.269930 3.738535 6.407470 6.122123 2.979550 3.587018 6.563189 3.103279 4.780535 4.377767 3.783748 3.537980 1.745714 2.257110 2.211309 3.041532 3.484332 3.832727 4.854033 4.862086 5.111040 5.597753 5.206416 6.232405 0.989483 1.551581 0.000000 4.204817 3.558266 5.586502 4.296422 4.126284 3.167290 5.414917 2.762815 3.131595 7.778739 7.632388 1.780313 7.161110 2.742710 3.039768 6.303945 6.321406 6.579853 6.456381 5.771672 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4.209312 4.746617 4.942260 5.199455 6.085687 5.251748 5.597173 5.969931 3.263685 6.286250 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:1.5835,.4057,-1.5359;1.2619,1.4029,-2.4762;2.104,-.7263,-2.2509;2.6657,.8925,-.7048;.4341,.0646,-.7525;-1.875,1.7537,.4211;-.5982,-1.1909,-1.453;1.8429,3.103,.9211;2.1799,2.353,.4044;-.0206,-3.6038,-.1021;.9669,-3.3858,-.2145;1.1686,3.518,.3358;-.508,-2.9996,-.7892;-1.6242,1.855,-.5236;-.8919,1.2077,-.651;-1.0973,-1.9916,-1.7376;-2.0329,-1.8275,-1.4811;-3.0144,-1.2245,1.7713;-3.2756,-1.2787,.8291;-2.718,-.3026,1.909;.9978,-.6005,1.8726;.8691,.25,2.3454;1.9611,-.7589,1.8265;2.45,-2.9586,-.5791;2.8916,-2.4479,.1299;2.3249,-2.2945,-1.2805;-3.8372,1.0949,-1.9173;-3.0177,1.407,-1.4626;-3.6282,1.1131,-2.8594;-.7224,-2.6628,2.1456;-.0692,-1.9252,2.1867;-1.5859,-2.1995,2.0087;-.1344,4.1512,-.699;.2153,4.1738,-1.5985;-.7174,3.3562,-.6744;3.6075,-1.055,1.1121;4.4731,-1.0119,1.537;3.5748,-.3184,.4787;-3.6688,-1.4304,-.9377;-4.4037,-1.9891,-1.2197;-3.8263,-.5395,-1.3368;-2.1388,1.4249,2.1621;-2.7449,2.0314,2.6055;-1.2435,1.6271,2.5175;.4585,1.8843,2.8975;.9683,2.4017,2.2225;.6512,-.2159,.1654;.7445,2.199,3.7636;-.3172,-3.2602,.8333; 0.2201319 0.2060087 0.1710729 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= 2.03D-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= 1108 1108 1108 1108 1108 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.96102096458 -1472.00965814774 -0.048637183164 -1472.00985461384 -0.000196466096 -1472.01001057256 -0.000155958719 -1472.01002147141 -0.000010898859 -1472.01002254299 -0.000001071575 -1472.01002257591 -0.000000032917 -1472.01002259043 -0.000000014526 -1472.01002259026 0.000000000169 -1472.01002259 9 1.466937095162e+03 -7.760181798119e+03 2.683862383007e+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. 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0.65194 0.66158 0.66305 0.66529 0.67503 0.67931 0.68635 0.69360 0.69799 0.70444 0.70565 0.70878 0.71423 0.72159 0.72573 0.73092 0.73191 0.73883 0.74895 0.75608 0.76527 0.76845 0.78181 0.78701 0.79092 0.79596 0.79770 0.80772 0.81790 0.82057 0.82230 0.82657 0.83676 0.83987 0.84282 0.84657 0.85491 0.86165 0.86490 0.87060 0.87479 0.88091 0.88217 0.88495 0.88910 0.89369 0.89763 0.90102 0.90476 0.91205 0.92219 0.92584 0.92789 0.93327 0.93640 0.94452 0.94694 0.94952 0.95795 0.96252 0.96479 0.97168 0.97356 0.98028 0.98461 0.98828 0.99471 0.99622 0.99791 1.00502 1.00613 1.01513 1.02000 1.02394 1.02654 1.03349 1.03753 1.03773 1.04212 1.04627 1.04891 1.05486 1.05741 1.06467 1.06825 1.07141 1.07323 1.08006 1.08977 1.09248 1.09496 1.10028 1.10245 1.10500 1.11138 1.11673 1.12000 1.12458 1.12587 1.13408 1.13871 1.14307 1.14638 1.14982 1.15268 1.15855 1.16904 1.17202 1.17266 1.17881 1.18399 1.19163 1.19292 1.19805 1.20327 1.21430 1.21565 1.21987 1.22420 1.22782 1.23329 1.24782 1.24929 1.25202 1.25978 1.26489 1.27276 1.27878 1.28637 1.29403 1.29543 1.30130 1.30499 1.31304 1.31926 1.31989 1.32322 1.33062 1.33382 1.33719 1.34614 1.35403 1.35707 1.36393 1.36512 1.37362 1.37799 1.38191 1.38938 1.39195 1.39901 1.40273 1.41065 1.41350 1.41652 1.42527 1.42756 1.43657 1.44327 1.44540 1.45848 1.46430 1.46989 1.47622 1.47694 1.49503 1.49637 1.50073 1.50342 1.51651 1.51811 1.51991 1.52601 1.52745 1.53679 1.54425 1.55069 1.56079 1.56709 1.57265 1.57554 1.57778 1.58765 1.59150 1.59750 1.59897 1.61154 1.61904 1.62461 1.63461 1.63966 1.64898 1.65311 1.65499 1.66010 1.66568 1.67890 1.68294 1.68762 1.69706 1.70711 1.71795 1.72782 1.73523 1.74025 1.74905 1.76657 1.77201 1.78126 1.78708 1.79975 1.80573 1.81099 1.81794 1.82327 1.82489 1.84776 1.87358 1.87627 1.88541 1.90034 1.90999 1.92891 1.93789 1.95411 1.96354 1.97709 1.98480 2.01053 2.02546 2.04210 2.04772 2.08339 2.10246 2.11206 2.12050 2.13493 2.13652 2.14676 2.16401 2.17759 2.18522 2.19107 2.22825 2.23722 2.24988 2.26235 2.26471 2.27128 2.27774 2.28100 2.28986 2.29893 2.30701 2.31563 2.32408 2.32856 2.33493 2.34409 2.36284 2.37996 2.39832 2.41950 2.43453 2.46090 2.50076 2.55543 2.58408 2.62594 2.69785 2.71739 2.73712 2.74429 2.74853 2.76477 2.77082 2.77871 2.78370 2.80402 2.80756 2.81909 2.82726 2.83577 2.83853 2.84656 2.84798 2.86035 2.87084 2.88257 2.89172 2.90040 2.91401 2.92925 2.95102 2.95616 2.98416 2.98713 3.00688 3.01917 3.04058 3.06851 3.11660 3.12238 3.15033 3.15678 3.16290 3.18188 3.18788 3.19980 3.20702 3.21217 3.22050 3.22643 3.23666 3.24962 3.26656 3.27296 3.27792 3.28457 3.29021 3.30388 3.30785 3.32343 3.33139 3.33378 3.33503 3.34142 3.35248 3.35415 3.36088 3.36327 3.37596 3.37959 3.38811 3.40321 3.40655 3.40774 3.42196 3.42797 3.43331 3.43823 3.44257 3.44881 3.45306 3.46229 3.47001 3.47942 3.48363 3.48813 3.49139 3.49402 3.50150 3.50714 3.50923 3.51340 3.52315 3.52836 3.53985 3.54537 3.54932 3.55258 3.55702 3.56385 3.57050 3.58016 3.58502 3.59480 3.60382 3.61000 3.62264 3.63386 3.64641 3.65687 3.66794 3.68298 3.69633 3.73449 3.75151 3.78303 3.80611 3.81593 3.82617 3.84228 3.87350 3.88231 3.90756 3.93614 3.94612 3.95818 3.97438 3.97717 3.99706 4.00777 4.02192 4.02685 4.03456 4.03845 4.04969 4.05390 4.06104 4.07141 4.09334 4.10295 4.10506 4.11763 4.12478 4.13334 4.14361 4.15369 4.17274 4.18117 4.18907 4.19251 4.20515 4.22329 4.22913 4.23610 4.24756 4.26677 4.27739 4.28177 4.29890 4.30388 4.32439 4.33721 4.34424 4.34887 4.35748 4.36426 4.37558 4.37825 4.38853 4.39484 4.41201 4.41536 4.43027 4.43835 4.45476 4.46111 4.48451 4.49496 4.62444 4.64027 4.64692 4.65016 4.65317 4.66504 4.66966 4.68982 4.70901 4.71827 4.72665 4.73443 4.74146 4.74775 4.75412 4.76303 4.76846 4.77530 4.78108 4.79041 4.79702 4.80865 4.81999 4.83029 4.84524 4.85635 4.86393 4.86585 4.87857 4.88826 4.89237 4.89867 4.90809 4.91420 4.91933 4.92370 4.93121 4.93870 4.94069 4.94417 4.95859 4.99389 5.02493 5.03131 5.03895 5.05018 5.05655 5.06260 5.06910 5.07572 5.09329 5.11484 5.13923 5.15343 5.15587 5.15977 5.16534 5.17097 5.17417 5.18607 5.20069 5.20555 5.21156 5.21503 5.22639 5.23400 5.23782 5.24982 5.26267 5.26511 5.27305 5.28069 5.28647 5.29461 5.30160 5.30615 5.31311 5.31903 5.32058 5.33603 5.34694 5.35146 5.35274 5.35890 5.36765 5.36953 5.37631 5.37886 5.38560 5.38919 5.39266 5.39776 5.40192 5.40918 5.41742 5.42498 5.42680 5.43212 5.43644 5.44106 5.44618 5.44940 5.45845 5.46479 5.47024 5.47440 5.48062 5.48430 5.49175 5.50483 5.50845 5.51832 5.52143 5.52700 5.53589 5.55246 5.55434 5.56188 5.56630 5.57292 5.57661 5.58091 5.58563 5.58673 5.58884 5.58937 5.59603 5.60228 5.60356 5.60575 5.60848 5.61544 5.62821 5.63808 5.64108 5.64627 5.66208 5.66661 5.67123 5.69162 5.69892 5.70784 5.70845 5.72412 5.72749 5.73218 5.75069 5.75470 5.75807 5.77388 5.78644 5.80428 5.81509 5.83293 5.84815 5.85908 5.88296 5.90635 5.91583 5.91833 5.93468 5.94657 5.96264 5.97651 5.98052 5.99753 6.01787 6.03747 6.04422 6.17851 6.48421 6.51485 6.54476 6.56716 6.60131 6.62923 6.65709 6.65983 6.66715 6.68675 6.71243 6.72384 6.74048 6.76506 6.77656 6.79228 6.83153 6.87153 6.87758 6.90428 6.93656 6.95179 6.95515 6.96417 6.96972 6.98023 6.98441 6.98859 6.99894 7.00486 7.01687 7.02360 7.02707 7.03115 7.03449 7.04805 7.05074 7.06169 7.06617 7.07232 7.08843 7.09243 7.09896 7.11835 7.12714 7.13286 7.14627 7.14925 7.15980 7.17428 7.20879 7.25512 7.34709 7.38846 7.39844 7.46908 7.46953 7.68931 8.06539 8.08107 14.35999 14.37778 14.38329 14.38839 14.38884 14.39111 14.39362 14.39787 14.40172 14.40435 14.40781 14.40965 14.41670 14.41941 14.42286 14.42402 14.42759 14.43374 14.43646 14.43773 14.44072 14.44277 14.44856 14.45007 14.45101 14.45553 14.46009 14.46411 14.46759 14.47269 14.47489 14.48015 14.48704 14.49128 14.49467 14.50471 14.51069 14.51703 14.51935 14.52529 14.54093 14.56845 14.57541 14.58994 14.62922 14.66832 14.67018 14.67740 14.67949 14.68193 14.68473 14.68620 14.68697 14.69433 14.70132 14.70967 14.73161 14.74422 14.75753 14.84892 14.88775 14.99493 15.05161 15.05431 15.05892 15.05964 15.06407 15.06594 15.07370 15.07576 15.07905 15.07965 15.08353 15.08458 15.08535 16.06743 19.36183 19.37383 19.38711 19.39557 19.40892 19.41259 19.42318 19.42948 19.45887 19.50720 19.53308 19.57326 19.61442 19.64284 19.67163 50.01889 50.02943 50.03282 50.04076 50.04453 50.04720 50.05806 50.06744 50.06827 50.09047 50.10975 50.11196 50.11684 50.13984 50.25733 67.00955 67.07261 67.09058 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 1.332375 -0.513745 -0.586209 -0.467219 -1.186430 0.477053 0.582147 -0.791450 0.331407 -0.892975 0.561867 0.457783 0.651829 -0.993381 0.564110 -1.083775 0.494567 -0.861600 0.432099 0.430874 -0.870848 0.462011 0.394111 -0.747433 0.384622 0.336113 -0.838501 0.529419 0.292240 -0.947567 0.448298 0.465379 -0.786693 0.285687 0.487526 -0.671569 0.340396 0.348151 -0.771624 0.304833 0.481644 -0.779131 0.303211 0.462573 -0.794647 0.476224 0.523435 0.309440 0.633372 -0.00000 -0.9129 0.7190 6.5748 6.6767 -106.9244 -150.1566 -118.7931 -3.5209 28.0704 14.5093 18.3670 -24.8653 6.4983 -3.5209 28.0704 14.5093 62.5007 -11.3051 62.8227 -35.9263 -46.0857 22.8864 -17.3510 89.8739 -3.1781 -56.4083 -2983.7832 -3931.4830 -1825.9248 101.3876 365.4968 60.8882 12.9616 223.9702 208.7535 -1170.8550 -813.4404 -824.6164 110.1998 9.5326 -92.6034 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF46water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1472.0100226 RMSD=6.806e-09 Dipole=2.6215369,0.1574627,0.0545154 Quadrupole=2.9235555,-2.3230528,-0.6005026,-5.0238781,-21.1923844,18.789268 PG=C01 [X(B1F3H30O15)] 0 -1.5980325618 -0.5294959942 -1.4798311184 0 -2.431595886 0.5481960817 -1.8347578749 0 -2.4361010141 -1.6528004137 -1.1645314784 0 -0.8264067026 -0.9137453791 -2.6441736776 0 -0.7488707264 -0.1681267764 -0.3845916704 0 0.7356670944 2.4463616034 0.3384529977 0 -1.451952556 -0.4262858632 1.2190126472 0 1.0221305317 1.1344089192 -3.4151537446 0 0.4248349383 0.3997943471 -3.1993633304 0 -0.3368401171 -2.8076561717 2.2516895656 0 -0.5148625289 -3.2381282018 1.3471095081 0 0.527684561 1.939371644 -3.1375529911 0 -0.934080219 -1.960411947 2.2671376255 0 -0.2165629597 2.4736202147 0.0972923866 0 -0.4523611652 1.5307774711 -0.0668218013 0 -1.7524687634 -0.7075187275 2.1144835495 0 -1.4072708631 -0.028187256 2.7369158887 0 1.9515566063 0.6904201333 3.0641853564 0 1.0329826346 0.9140769056 3.3196068481 0 2.1320164866 1.2076914332 2.2538854467 0 1.7632978205 -1.323522243 -0.4580270936 0 2.3070985378 -0.6350342284 -0.8983759648 0 1.6253356094 -2.038628916 -1.1096526274 0 -0.9693654176 -3.7856240505 -0.070191643 0 -0.2638395342 -3.7407950524 -0.7473854658 0 -1.6066362594 -3.1149491958 -0.3746119128 0 -1.4730263386 3.4086673572 2.3254024949 0 -1.0664460481 3.0929726435 1.4823349173 0 -2.4253318783 3.3970271105 2.1687268509 0 2.0251677154 -1.8891655241 2.1684057803 0 2.0662582483 -1.7256489668 1.1967803527 0 1.995751051 -0.9787845261 2.5549508704 0 -0.3447840727 3.3530740222 -2.4974288888 0 -1.2662251115 3.2528868509 -2.7674170519 0 -0.3306991544 3.0942297536 -1.5459571764 0 0.7558856168 -3.2107303099 -2.1954473201 0 1.1089455502 -3.7607235668 -2.9057149141 0 0.1838162702 -2.5484864114 -2.6185883539 0 -0.7011428159 1.2346315285 3.7545954 0 -0.9614231873 1.2872916391 4.6826236452 0 -1.0184623592 2.0683277881 3.3279211532 0 2.4633863014 2.162714177 0.7170959014 0 2.9996937937 2.9607607395 0.8022913352 0 2.7567937564 1.7255724903 -0.1146107142 0 3.011340636 0.8282442201 -1.6103743815 0 2.3363775593 0.9885187371 -2.318947039 0 0.1243317268 -0.6217406253 -0.3958784785 0 3.8715189482 0.8000267933 -2.046622031 0 0.6429446448 -2.4599181947 2.2505877238