Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF21 gas 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 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:.7028,1.0579,-1.4026;1.9581,1.5198,-.9776;.0534,.4144,-.3431;-.0704,2.1833,-1.7966;.8202,.1009,-2.4904;.0379,-3.128,3.5936;-1.8121,-2.2026,-.1856;1.6779,-2.4023,-1.4158;1.2777,-3.0949,-1.9765;-3.0344,.1693,1.0548;-2.4907,-.0155,1.9184;1.431,-1.5644,-1.837;-2.8282,-.5953,.3306;-.0122,-2.4596,2.9074;.8735,-1.9822,2.9049;-2.5669,-1.642,-.5215;-2.319,-1.4087,-1.4337;1.2448,4.4499,-.374;2.0361,3.9089,-.2944;.7656,4.0285,-1.0967;2.1939,-1.1172,2.8721;2.6753,-1.1787,2.0162;1.9256,-.1934,2.9522;-1.6365,-.2272,3.1028;-1.2113,-1.108,3.1159;-.8834,.3926,3.0157;-.5109,-3.0646,.2734;.2899,-2.7278,-.1655;-.3485,-2.9775,1.2325;3.3821,-1.1697,.4336;3.2681,-.3055,.0302;2.9359,-1.7847,-.1715;.5467,1.2722,2.3724;.4934,.9598,1.4599;.351,2.2235,2.3168;-.1788,-3.9714,-2.7501;-.5969,-4.2909,-1.9449;-.7202,-3.2178,-3.0222;-1.4652,-1.3003,-3.0802;-.6765,-.7391,-2.936;-1.9426,-.9241,-3.8216;-.3324,3.8333,1.6869;.2702,4.1472,.9696;-.5144,4.5873,2.2512;-2.3442,2.5197,.1716;-1.8101,2.4105,-.6225;1.3558,.4352,-3.214;-1.7681,3.0083,.7858;-2.7865,1.08,.705; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372166/Gau-328223.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372166/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF21/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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/ CONF21 gas 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 1 1 1 1 3 5 5 5 6 7 7 8 8 8 8 9 10 10 10 11 13 14 14 14 15 16 17 18 18 18 21 21 22 24 24 26 27 27 30 30 33 33 35 36 36 39 39 42 42 42 45 45 45 2 3 4 5 34 12 40 47 14 16 27 9 12 28 32 36 11 13 49 24 16 15 25 29 21 17 39 19 20 43 22 23 30 25 26 33 28 29 31 32 34 35 42 37 38 40 41 43 44 48 46 48 49 1.4034 1.3995 1.4211 1.4536 1.9344 1.8904 1.7732 0.9603 0.9592 0.9984 1.6269 0.9769 0.9697 1.8963 1.874 1.8676 1.0371 1.0731 1.0066 1.4755 1.3747 1.0061 1.8189 1.785 1.5789 0.9736 1.8579 0.9619 0.9642 1.6872 0.9839 0.9652 1.7332 0.978 0.9792 1.798 0.9733 0.9766 0.9605 0.9714 0.966 0.9728 1.8589 0.9619 0.967 0.9787 0.9587 0.988 0.9592 1.8852 0.9632 0.9736 1.5978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 12 12 40 9 9 9 12 12 28 8 11 11 13 6 6 6 15 15 25 7 7 13 16 19 19 20 15 15 22 11 11 25 14 24 7 7 28 8 22 22 31 8 26 26 34 33 9 9 37 17 17 40 35 35 35 43 43 44 46 46 48 1 1 1 1 1 1 3 5 5 5 5 5 5 8 8 8 8 8 8 9 10 10 10 14 14 14 14 14 14 16 16 16 17 18 18 18 21 21 21 24 24 24 25 26 27 27 27 28 30 30 30 32 33 33 33 35 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 34 12 40 47 40 47 47 12 28 32 28 32 32 36 13 49 49 15 25 29 25 29 29 13 17 17 39 20 43 43 22 23 23 25 26 26 24 33 28 29 29 27 31 32 32 30 34 35 35 42 37 38 38 40 41 41 43 44 48 44 48 48 48 49 49 109.7017 108.0593 111.7843 108.7515 107.5358 110.9684 118.0644 110.3298 115.5827 112.319 86.6881 112.7647 116.5028 105.0105 87.53 152.8381 104.3771 100.0554 96.3214 152.8663 109.5288 108.7546 111.2689 106.6452 118.0455 118.6114 103.1771 107.5316 101.4782 111.2639 104.9069 116.5311 164.0062 103.0054 107.9648 103.3844 113.1427 106.8706 105.5459 113.0563 106.4408 103.7035 162.5898 162.3983 110.3342 111.2742 105.9737 163.5301 109.8596 112.2199 104.6864 158.5332 97.8081 109.8061 104.5424 160.09 98.5182 100.8043 104.5395 105.8595 118.6444 106.8727 107.2728 123.4499 93.607 107.0474 104.8589 118.7298 104.4074 109.0619 113.9159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 16 10 5 10 14 21 14 3 5 18 42 10 16 10 5 10 14 21 14 3 5 18 42 10 7 11 12 13 15 22 29 34 40 43 48 49 7 11 12 13 15 22 29 34 40 43 48 49 27 24 8 16 21 30 27 33 39 42 45 45 27 24 8 16 21 30 27 33 39 42 45 45 1 1 7 1 1 3 2 6 6 3 1 3 1 1 7 1 1 3 2 6 6 3 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.2702 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.1144 174.4409 182.4881 176.4979 173.5556 168.9229 180.8008 172.2186 171.094 166.7328 178.5967 182.3144 178.6855 183.364 176.5562 176.2643 178.7281 184.3408 190.2759 183.5548 181.7984 183.1569 181.3457 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 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 40 40 40 47 47 47 1 1 12 12 47 47 11 11 49 49 13 13 49 49 11 11 13 13 6 6 25 25 29 29 6 6 15 15 25 25 13 13 17 17 12 28 32 9 12 32 9 12 28 8 8 6 15 29 7 13 16 16 19 19 19 20 20 20 15 15 23 23 11 26 11 25 24 24 7 29 22 31 26 34 33 33 33 9 35 35 43 43 44 44 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 14 14 14 16 16 17 17 18 18 18 18 18 18 21 21 21 21 24 24 24 24 26 26 27 27 30 30 33 33 35 35 35 36 42 42 42 42 42 42 3 3 3 5 5 5 5 5 5 5 5 5 33 33 8 8 8 8 8 8 8 8 8 39 39 39 39 39 39 16 16 16 16 24 24 24 24 45 45 45 45 21 21 21 21 21 21 27 27 27 27 27 27 27 27 27 27 9 9 9 28 28 28 32 32 32 36 36 25 25 25 17 17 39 39 42 42 42 42 42 42 30 30 30 30 25 25 26 26 33 33 28 28 32 32 35 35 42 42 42 37 45 45 45 45 45 45 34 34 34 12 40 47 12 40 47 12 40 47 26 35 9 28 32 9 28 32 9 28 32 17 41 17 41 17 41 7 17 7 17 25 26 25 26 46 48 46 48 22 23 22 23 22 23 7 28 7 28 7 28 28 29 28 29 36 36 36 27 27 27 30 30 30 37 38 24 24 24 39 39 40 41 35 44 48 35 44 48 31 32 31 32 14 14 33 33 34 35 8 8 8 8 42 42 43 44 48 38 46 49 46 49 46 49 27.4652 -90.5235 149.2379 74.5035 170.7653 -52.2353 -45.9626 50.2992 -172.7014 -164.7876 -68.5258 68.4735 164.989 54.0166 148.2586 57.8096 -40.4324 32.5337 -57.9153 -156.1574 -84.9732 -175.4222 86.3358 -30.6743 98.0307 78.9594 -152.3356 -168.3945 -39.6896 -9.9629 -130.5353 110.5095 -10.0628 -12.3548 100.0101 -132.854 -20.4891 107.8937 -7.8398 -12.1864 -127.9199 119.2031 -126.0609 -116.1485 -1.4125 -10.5603 104.1758 124.1974 -119.8025 -113.9343 2.0658 -7.5963 108.4038 -93.4313 23.4955 32.1295 149.0563 -62.4818 41.7442 140.7971 -4.9844 99.8817 -158.0109 -176.1306 26.6794 -79.1851 -63.8491 42.8301 143.0873 25.8255 -85.4734 7.8017 131.3318 -77.3218 162.745 -16.4773 119.6791 -112.9495 90.7887 -133.0549 -5.6835 108.993 -5.6079 -5.1642 -119.765 94.6945 -20.1649 -54.922 64.5665 12.3684 120.9568 -84.6424 154.7892 86.4249 -32.6811 -78.1012 25.9388 -81.2036 153.8106 25.5756 103.5717 -88.4598 25.9133 19.642 134.0151 138.447 -107.1799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2133.6612687237 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= 1.26D-04 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 31 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00154 0.00293 0.00341 0.00403 0.00447 0.00466 0.00530 0.00576 0.00661 0.00771 0.00784 0.00924 0.00992 0.01026 0.01261 0.01368 0.01374 0.01631 0.01714 0.01851 0.02013 0.02147 0.02244 0.02374 0.02519 0.02674 0.02838 0.02928 0.03000 0.03079 0.03309 0.03385 0.03624 0.03690 0.03813 0.03977 0.04044 0.04233 0.04356 0.04442 0.04637 0.04763 0.04799 0.04900 0.04999 0.05092 0.05345 0.05450 0.05500 0.05546 0.05648 0.05697 0.05785 0.05885 0.05995 0.06115 0.06338 0.06416 0.06623 0.06714 0.06833 0.06944 0.07099 0.07257 0.07374 0.07494 0.07619 0.07676 0.07867 0.08198 0.08249 0.08327 0.08400 0.08732 0.09010 0.09209 0.09590 0.09883 0.10288 0.10359 0.11013 0.11288 0.11304 0.11810 0.11991 0.12063 0.12177 0.12626 0.12761 0.14251 0.14560 0.14897 0.15335 0.15615 0.16160 0.16431 0.17139 0.17736 0.18534 0.18931 0.20864 0.21927 0.24689 0.33443 0.35107 0.36975 0.38023 0.40264 0.43103 0.43479 0.44042 0.44607 0.45605 0.46701 0.48926 0.49426 0.49924 0.50264 0.50574 0.50854 0.51498 0.51821 0.52159 0.52486 0.52730 0.53224 0.53822 0.54080 0.54699 0.54761 0.55043 0.55198 0.55336 0.55447 0.55559 0.55669 0.55831 0.58544 0.61433 1.90070 -3.08842726e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 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1.82061 1.81796 2.79997 2.83804 1.93473 1.97972 1.85738 2.77323 1.95211 1.96018 1.81856 2.72801 1.76227 1.98191 1.83680 2.80054 1.67865 1.76129 1.82647 1.88597 2.11667 1.86678 1.81142 2.20355 1.54116 1.87593 1.83754 2.14086 1.82493 1.96470 2.03971 3.08850 3.05767 3.03015 3.17144 3.01849 2.98305 2.94560 3.07704 2.96159 2.89244 2.84599 3.12400 3.18814 3.10471 3.24488 3.05200 3.04517 3.11215 3.23396 3.24639 3.21641 3.18621 3.14033 3.13911 0.65616 -1.37829 2.79504 1.25242 2.90810 -0.89252 -0.86079 0.79489 -3.00572 -2.93068 -1.27500 1.20758 2.91861 0.87740 2.63114 1.03433 -0.64881 0.54679 -1.05001 -2.73315 -1.52734 -3.12414 1.47591 -0.42190 1.92170 1.38718 -2.55241 -2.93086 -0.58726 -0.26153 -2.34876 1.80016 -0.28706 -0.20917 1.76791 -2.27051 -0.29343 1.78083 -0.32727 -0.27268 -2.38078 2.01327 -2.27402 -2.03222 -0.03633 -0.29572 1.70017 2.19672 -2.03360 -1.96176 0.09110 -0.17271 1.88015 -1.57211 0.51291 0.62493 2.70995 -1.20008 0.67309 2.33175 -0.20262 1.62684 -2.86523 -2.94149 0.58364 -1.31137 -0.97538 0.87915 2.45735 0.39369 -1.47235 0.03347 2.16885 -1.26366 2.85795 -0.45628 1.94739 -2.01721 1.44886 -2.43065 -0.11208 1.94285 -0.05984 -0.05883 -2.06152 1.69470 -0.30416 -0.73562 1.41560 0.00150 1.95844 -1.38807 2.73496 1.48627 -0.62988 -1.56422 0.34707 -1.31243 2.80130 0.52580 1.79790 -1.52131 0.54746 0.27958 2.34836 2.42569 -1.78872 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000013 0.001740 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.485391e-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 1 1 1 1 3 5 5 5 6 7 7 8 8 8 8 9 10 10 10 11 13 14 14 14 15 16 17 18 18 18 21 21 22 24 24 26 27 27 30 30 33 33 35 36 36 39 39 42 42 42 45 45 45 2 3 4 5 34 12 40 47 14 16 27 9 12 28 32 36 11 13 49 24 16 15 25 29 21 17 39 19 20 43 22 23 30 25 26 33 28 29 31 32 34 35 42 37 38 40 41 43 44 48 46 48 49 1.4167 1.409 1.4407 1.4481 1.8409 1.8784 1.7814 0.9626 0.9622 0.9933 1.6851 0.978 0.9735 1.8791 1.8882 1.8999 1.0337 1.0566 1.0095 1.5039 1.4298 1.004 1.851 1.8206 1.6276 0.9756 1.8457 0.9646 0.9708 1.7091 0.9838 0.9709 1.7819 0.979 0.9812 1.7953 0.9778 0.9778 0.9665 0.9738 0.9723 0.9754 1.8593 0.9675 0.9708 0.9828 0.9623 0.9904 0.9622 1.8902 0.9696 0.9758 1.6018 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 1 12 12 40 9 9 9 12 12 28 8 11 11 13 6 6 6 15 15 25 7 7 13 16 19 19 20 15 15 22 11 11 25 14 24 7 7 28 8 22 22 31 8 26 26 34 33 9 9 37 17 17 40 35 35 35 43 43 44 46 46 48 1 1 1 1 1 1 3 5 5 5 5 5 5 8 8 8 8 8 8 9 10 10 10 14 14 14 14 14 14 16 16 16 17 18 18 18 21 21 21 24 24 24 25 26 27 27 27 28 30 30 30 32 33 33 33 35 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 34 12 40 47 40 47 47 12 28 32 28 32 32 36 13 49 49 15 25 29 25 29 29 13 17 17 39 20 43 43 22 23 23 25 26 26 24 33 28 29 29 27 31 32 32 30 34 35 35 42 37 38 38 40 41 41 43 44 48 44 48 48 48 49 49 109.6208 107.3351 112.0122 107.8649 108.3988 111.5202 119.4266 105.3106 119.4505 111.5109 86.6408 112.9884 117.3981 104.8327 87.6899 152.5357 107.3324 100.658 94.4051 148.3056 107.8033 108.7473 110.2604 106.9826 121.9463 121.4567 101.1008 104.9022 97.7188 110.0427 104.8475 117.2076 163.7848 103.2287 114.1572 104.5547 115.2147 107.8134 104.6046 117.0383 104.3197 104.1599 160.4523 162.5983 110.8556 113.4354 106.4134 158.9109 111.8357 112.2944 104.1955 156.3111 100.9636 113.5699 105.2368 160.4574 96.1926 100.907 104.651 108.053 121.2679 106.9633 103.7882 126.2425 88.3154 107.481 105.2939 122.655 104.5593 112.5587 116.8863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 16 10 5 10 14 21 14 3 5 18 42 10 16 10 5 10 14 21 14 3 5 18 42 7 11 12 13 15 22 29 34 40 43 48 49 7 11 12 13 15 22 29 34 40 43 48 27 24 8 16 21 30 27 33 39 42 45 45 27 24 8 16 21 30 27 33 39 42 45 1 1 7 1 1 3 2 6 6 3 1 3 1 1 7 1 1 3 2 6 6 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.9558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.1916 173.652 181.7124 172.946 170.9578 168.7633 176.2974 169.6631 165.7072 163.052 178.986 182.6679 177.8841 185.9237 174.8705 174.4626 178.3313 185.291 185.9918 184.3016 182.5738 179.9073 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 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 40 40 40 47 47 47 1 1 12 12 47 47 11 11 49 49 13 13 49 49 11 11 13 13 6 6 25 25 29 29 6 6 15 15 25 25 13 13 17 17 12 28 32 9 12 32 9 12 28 8 8 6 15 29 7 13 16 16 19 19 19 20 20 20 15 15 23 23 11 26 11 25 24 24 7 29 22 31 26 34 33 33 33 9 35 35 43 43 44 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 14 14 14 16 16 17 17 18 18 18 18 18 18 21 21 21 21 24 24 24 24 26 26 27 27 30 30 33 33 35 35 35 36 42 42 42 42 42 3 3 3 5 5 5 5 5 5 5 5 5 33 33 8 8 8 8 8 8 8 8 8 39 39 39 39 39 39 16 16 16 16 24 24 24 24 45 45 45 45 21 21 21 21 21 21 27 27 27 27 27 27 27 27 27 27 9 9 9 28 28 28 32 32 32 36 36 25 25 25 17 17 39 39 42 42 42 42 42 42 30 30 30 30 25 25 26 26 33 33 28 28 32 32 35 35 42 42 42 37 45 45 45 45 45 34 34 34 12 40 47 12 40 47 12 40 47 26 35 9 28 32 9 28 32 9 28 32 17 41 17 41 17 41 7 17 7 17 25 26 25 26 46 48 46 48 22 23 22 23 22 23 7 28 7 28 7 28 28 29 28 29 36 36 36 27 27 27 30 30 30 37 38 24 24 24 39 39 40 41 35 44 48 35 44 48 31 32 31 32 14 14 33 33 34 35 8 8 8 8 42 42 43 44 48 38 46 49 46 49 46 37.6254 -78.9423 160.1679 71.795 166.6601 -51.102 -49.2816 45.5836 -172.1786 -167.8814 -73.0163 69.2216 167.2099 50.2421 150.7731 59.265 -37.1956 31.3423 -60.1659 -156.6264 -87.4939 -179.0021 84.5374 -24.1968 110.0758 79.4599 -146.2674 -167.9571 -33.6844 -14.9615 -134.5412 103.1525 -16.4272 -11.9679 101.3083 -130.0626 -16.7864 102.0152 -18.7734 -15.6311 -136.4198 115.3865 -130.2461 -116.413 -2.0456 -16.9192 97.4483 125.8724 -116.5053 -112.3879 5.2345 -9.8757 107.7466 -90.1043 29.356 35.768 155.2284 -68.7297 38.5929 133.7027 -11.6744 93.1467 -164.2406 -168.5902 33.4559 -75.1188 -55.9199 50.3405 140.7408 22.5034 -84.4183 2.0127 124.3536 -72.5052 163.6505 -26.1749 111.5383 -115.6228 82.9907 -139.2961 -6.4573 111.3286 -3.4078 -3.3905 -118.1269 97.1271 -17.4015 -42.2081 81.0399 0.1339 112.2555 -79.4609 156.7661 85.0965 -36.1268 -89.571 19.9339 -75.2554 160.4539 30.0816 103.0081 -87.1451 31.3761 16.0403 134.5616 139.0136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0578124698 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.428373 3.770968 4.060423 5.699397 4.761562 5.933388 4.780712 5.279529 4.295264 3.342827 2.382856 3.664363 6.275074 5.759028 7.187519 5.267111 4.350065 0.000000 3.845693 4.464772 3.394710 3.119076 5.053389 7.148402 5.317204 6.685693 7.291701 3.174766 3.398499 6.104760 3.825101 6.263510 6.089479 4.974694 5.076781 3.488590 4.095194 3.248219 5.907767 6.039911 5.092301 4.093522 4.893076 3.623968 6.211276 6.113950 6.216827 6.395556 5.793652 6.614447 3.166017 2.980066 2.612084 7.870773 7.660892 7.292444 5.858262 5.427084 6.232963 1.890161 2.353996 2.541922 0.975842 1.538831 5.644162 0.000000 4.068331 5.095102 3.094626 3.830665 4.859912 5.966676 3.504791 5.938099 6.322300 1.009474 1.660810 5.511244 1.695309 5.105402 5.270231 3.019088 3.359470 5.292902 5.689919 4.837476 5.679966 5.881674 5.104578 2.976026 3.666720 3.034319 4.715021 4.909947 4.781677 6.366404 6.004306 6.315180 3.544677 3.183593 3.575537 6.464958 6.101809 5.893820 4.669376 4.574541 5.127838 3.855325 4.375297 4.530203 1.601795 2.167345 5.683567 2.220754 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:.6378,-1.7925,.4464;1.1934,-1.7122,1.7471;.2843,-.5029,.0024;1.6657,-2.295,-.4291;-.5446,-2.6279,.4118;-2.0255,4.3278,.853;-2.2501,.6244,-1.6148;-2.4998,-1.0051,1.6905;-3.3727,-1.2428,1.3191;.2939,1.3191,-2.9346;.3403,2.1282,-2.293;-1.8777,-1.6371,1.2892;-.6219,.8215,-2.7613;-1.579,3.5128,.6036;-1.0176,3.2341,1.388;-1.9058,.2621,-2.4731;-1.9581,-.7071,-2.3743;4.0537,-1.6775,.9286;3.6608,-1.5484,1.8001;3.3567,-2.1412,.4371;.0288,2.658,2.4935;-.2199,1.7957,2.8966;.871,2.4838,2.0428;.4715,3.223,-1.2702;-.3328,3.4577,-.7639;1.0804,2.853,-.5955;-2.8252,1.1292,-.1134;-2.5334,.5204,.5938;-2.5137,2.0199,.1429;-.5661,.1182,3.3878;.1071,-.4966,3.0668;-1.3966,-.2153,3.0037;1.8888,1.7353,.5535;1.3643,.9268,.4249;2.7973,1.4961,.2911;-4.521,-1.3146,-.1929;-4.4675,-.3731,-.4094;-3.9437,-1.7489,-.8414;-2.262,-2.4088,-1.7274;-1.6039,-2.5877,-1.0198;-2.2603,-3.1731,-2.312;4.2086,.5823,-.5027;4.3063,-.2309,.0541;5.0913,.9292,-.665;2.2851,-.2835,-2.4012;2.0063,-1.0542,-1.883;-.3833,-3.4848,.8196;3.0328,.0922,-1.8991;1.0692,.7035,-2.7372; 0.2406762 0.1930021 0.1746456 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= 607 607 607 607 607 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= 1.31D-04 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= 606 606 606 606 606 MxSgAt= 49 MxSgA2= 49. 1 1.20675137e+00 -9.57290195e-01 -2.88105436e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 0.000709299 -0.003001793 -0.004688012 0.007945546 0.002722417 0.003074624 -0.003490951 -0.002790107 0.007869444 -0.005050085 0.008165209 0.000106505 -0.000960899 -0.004738324 -0.001138077 0.000273475 -0.002442972 0.002349971 -0.000088692 0.000264579 -0.000466957 0.000039988 -0.001434709 0.004062292 0.000628305 -0.000867443 -0.001566286 -0.001880205 0.000881920 0.000677435 -0.000988513 0.000347547 -0.001930467 -0.001084032 0.004384465 -0.002416025 -0.000230644 0.001508207 0.001392931 -0.002896560 0.000106614 -0.000962658 0.000922530 -0.000431802 0.000722960 -0.001333059 -0.002115044 -0.000896719 0.000464620 -0.000199735 -0.002135826 -0.001008515 0.001510820 0.002065366 0.003624991 -0.002451290 -0.000321176 -0.002190270 -0.002945320 -0.004258665 -0.000004135 -0.001378301 0.001511031 0.001602884 0.000274854 -0.000981052 -0.001074105 0.004176344 0.000123677 -0.001365063 -0.000076672 0.001812486 0.001082276 -0.001756988 0.000528195 0.001913872 0.000829138 0.000234705 -0.001763071 -0.002312681 -0.001458160 0.003590967 0.000660408 -0.001110642 0.000678944 0.000323004 0.001875731 0.001347766 -0.001235244 0.003434127 -0.000576551 0.004583965 -0.002730119 -0.001363202 -0.002371309 -0.002973296 0.001034772 -0.002518442 0.004021502 -0.000196630 -0.001026842 -0.005957299 -0.000285908 0.002391678 -0.000311349 0.003385713 -0.000590258 -0.000894791 -0.002167745 -0.001725219 0.003206433 -0.002966255 0.003465285 -0.001387386 -0.001409457 -0.005106428 0.003099172 0.003892781 0.003543332 -0.000046510 -0.001495211 0.001184729 -0.002996665 -0.001931194 -0.003813474 0.000463113 0.001354250 0.002073469 -0.000992983 -0.000568896 0.002683940 0.002037686 -0.002676183 -0.000361067 0.001022151 0.003973674 -0.000516355 -0.004481194 0.001099315 0.001372624 -0.000883720 0.001793589 0.001899378 0.001523899 -0.000313527 -0.001146109 0.000770595 0.008165209 0.002460147 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.87767688174 -1471.87767855788 -0.000001676139 -1471.87767854554 0.000000012333 -1471.87767858506 -0.000000039519 -1471.87767858551 -0.000000000451 -1471.87767858557 -0.000000000057 -1471.87767858560 -0.000000000033 -1471.87767859 7 1.467278808072e+03 -7.781855727158e+03 2.694964668965e+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) PT59119S Fri Jul 19 03:00:23 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.836621 -0.432788 -0.322364 -0.454880 -0.741686 0.302506 0.414235 -0.777060 0.405814 -0.726511 0.486037 0.347910 0.523499 -0.798233 0.444657 -0.725308 0.372631 -0.516621 0.270441 0.278135 -0.694305 0.439587 0.305281 -0.674885 0.370767 0.351852 -0.760814 0.334575 0.425279 -0.605537 0.256311 0.361345 -0.704267 0.271010 0.406353 -0.568475 0.275235 0.329459 -0.693880 0.350327 0.294330 -0.801600 0.440145 0.309194 -0.610989 0.279205 0.303563 0.368823 0.455075 -0.00000 -24.67351 -24.66975 -24.66644 -19.17780 -19.16482 -19.16380 -19.15756 -19.15713 -19.14860 -19.14556 -19.14310 -19.13597 -19.13468 -19.12945 -19.12531 -19.12503 -19.12064 -19.11687 -6.88257 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1.05735 1.06172 1.06357 1.06622 1.07659 1.07689 1.07994 1.08118 1.09197 1.09729 1.10188 1.10627 1.10942 1.11226 1.11912 1.13244 1.13636 1.14024 1.15583 1.16309 1.17794 1.18433 1.21390 1.22344 1.23780 1.24327 1.25850 1.26614 1.27283 1.27621 1.27665 1.28152 1.29609 1.30378 1.31295 1.32139 1.32347 1.32885 1.33714 1.34616 1.35013 1.35432 1.36405 1.37004 1.37506 1.37840 1.39142 1.39674 1.40163 1.40984 1.41403 1.41996 1.42455 1.42903 1.44064 1.44281 1.45114 1.46156 1.46842 1.47195 1.47389 1.49493 1.49956 1.50620 1.51259 1.51996 1.52610 1.53080 1.54226 1.55156 1.55950 1.56185 1.57017 1.57575 1.58223 1.58313 1.59045 1.60701 1.61334 1.62784 1.63155 1.63709 1.64463 1.65846 1.65987 1.68190 1.68805 1.69133 1.70354 1.71250 1.72343 1.72541 1.72970 1.73263 1.75035 1.75449 1.76112 1.76525 1.77462 1.78373 1.79444 1.79717 1.81603 1.83857 1.84328 1.85469 1.86409 1.87229 1.90969 1.98438 2.01202 2.01625 2.02756 2.03548 2.05093 2.08754 2.11354 2.12074 2.14996 2.15707 2.16788 2.17530 2.19040 2.20151 2.20960 2.21319 2.22856 2.24410 2.25488 2.26547 2.28011 2.28761 2.30061 2.30681 2.31906 2.32138 2.33919 2.35093 2.35726 2.37021 2.38135 2.39948 2.41790 2.42777 2.44893 2.47159 2.49810 2.51532 2.53951 2.56262 2.58549 2.60077 2.61866 2.62382 2.64335 2.65048 2.67035 2.67359 2.68510 2.68988 2.69765 2.71278 2.71404 2.73462 2.75929 2.76045 2.76263 2.79036 2.79625 2.82187 2.83354 2.85878 2.86441 2.89265 2.90138 2.92911 3.03792 3.04608 3.06183 3.06841 3.08092 3.08947 3.10350 3.10609 3.10917 3.11389 3.11608 3.12196 3.12528 3.13049 3.13152 3.13548 3.14536 3.15058 3.15330 3.15622 3.16186 3.16712 3.16787 3.18783 3.19833 3.20382 3.20944 3.21215 3.24671 3.28408 3.28577 3.29535 3.30304 3.31363 3.32013 3.32108 3.32997 3.33246 3.34149 3.34548 3.35652 3.37024 3.37740 3.38145 3.50679 3.60085 3.64079 3.68014 3.69479 3.69965 3.70141 3.70574 3.71230 3.71612 3.72172 3.74411 3.75088 3.76389 3.76937 3.78463 3.79293 3.80309 3.81982 3.83727 3.84650 3.85550 3.86388 3.87272 3.87397 3.88380 3.88810 3.89240 3.89244 3.89543 3.91953 3.92232 3.93028 3.93713 3.94649 3.94934 3.95734 3.97597 3.98288 4.00859 4.07897 4.19891 4.22355 4.35303 4.63113 4.67585 4.96718 4.98619 4.99110 4.99813 5.00001 5.00673 5.02613 5.03111 5.03528 5.04973 5.07340 5.09229 5.09489 5.11959 5.14341 5.32068 5.34993 5.37372 5.38173 5.38920 5.40277 5.41440 5.42462 5.44277 5.45174 5.47829 5.47973 5.51073 5.52518 5.54798 5.58375 5.63034 5.64395 5.65535 5.65627 5.66093 5.66752 5.67605 5.70430 5.70923 5.72130 5.74303 5.75606 5.76991 5.83096 6.37602 6.39998 6.41882 6.46751 6.52509 6.54245 6.61076 6.64610 6.70394 14.55509 49.87082 49.87982 49.88347 49.89312 49.90737 49.90940 49.91664 49.92009 49.93086 49.93320 49.93959 49.94198 49.94719 49.96004 49.97352 66.83369 66.84523 66.86093 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 0.811673 -0.439038 -0.305513 -0.444550 -0.697485 0.310418 0.384157 -0.763789 0.393680 -0.683651 0.476841 0.345528 0.505636 -0.783616 0.424552 -0.700537 0.366586 -0.539377 0.274456 0.287402 -0.680911 0.415063 0.308009 -0.666086 0.370219 0.344956 -0.786968 0.346023 0.432302 -0.605322 0.263874 0.345336 -0.709221 0.248505 0.416338 -0.579951 0.289711 0.330658 -0.694519 0.341857 0.300042 -0.782648 0.417307 0.320068 -0.626001 0.289265 0.308246 0.367335 0.453139 -0.00000 1.23569098e+00 -9.07368213e-01 -5.92141530e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1408 -2.3063 -1.5051 4.1772 -120.6043 -106.5629 -140.7876 1.5942 3.7815 4.5563 2.0473 16.0887 -18.1360 1.5942 3.7815 4.5563 170.3574 -47.5442 -25.8450 -56.4191 73.2649 -5.3509 4.1096 -49.0195 -4.1906 -27.9495 -3940.0853 -2292.8109 -2506.2807 46.6873 -72.5977 -101.6811 103.2168 101.5436 14.0495 -1068.8872 -1000.3580 -815.9546 42.4227 19.2551 24.1344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.8776786 1.476E-9 2.308E-5 -13.5563406,1.2259996,12.330341,3.4126036,0.8927761,-1.8129373 C01 [X(B1F3H30O15)] -0.386084 1.4912369 -0.5727413 -0.000015942 -0.000110964 0.000073083 0.000019258 0.000003987 0.000003256 0.000014359 0.000040434 -0.000038401 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Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua-BF3/ CONF21 gas EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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Optimization 15-agua-BF3/ CONF21 gas 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/gas/CONF21/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 3 5 5 5 6 7 7 8 8 8 8 9 10 10 10 11 13 14 14 14 15 16 17 18 18 18 21 21 22 24 24 26 27 27 30 30 33 33 35 36 36 39 39 42 42 42 45 45 45 2 3 4 5 34 12 40 47 14 16 27 9 12 28 32 36 11 13 49 24 16 15 25 29 21 17 39 19 20 43 22 23 30 25 26 33 28 29 31 32 34 35 42 37 38 40 41 43 44 48 46 48 49 1.4167 1.409 1.4407 1.4481 1.8409 1.8784 1.7814 0.9626 0.9622 0.9933 1.6851 0.978 0.9735 1.8791 1.8882 1.8999 1.0337 1.0566 1.0095 1.5039 1.4298 1.004 1.851 1.8206 1.6276 0.9756 1.8457 0.9646 0.9708 1.7091 0.9838 0.9709 1.7819 0.979 0.9812 1.7953 0.9778 0.9778 0.9665 0.9738 0.9723 0.9754 1.8593 0.9675 0.9708 0.9828 0.9623 0.9904 0.9622 1.8902 0.9696 0.9758 1.6018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 12 12 40 9 9 9 12 12 28 8 11 11 13 6 6 6 15 15 25 7 7 13 16 19 19 20 15 15 22 11 11 25 14 24 7 7 28 8 22 22 31 8 26 26 34 33 9 9 37 17 17 40 35 35 35 43 43 44 46 46 48 1 1 1 1 1 1 3 5 5 5 5 5 5 8 8 8 8 8 8 9 10 10 10 14 14 14 14 14 14 16 16 16 17 18 18 18 21 21 21 24 24 24 25 26 27 27 27 28 30 30 30 32 33 33 33 35 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 3 4 5 4 5 5 34 12 40 47 40 47 47 12 28 32 28 32 32 36 13 49 49 15 25 29 25 29 29 13 17 17 39 20 43 43 22 23 23 25 26 26 24 33 28 29 29 27 31 32 32 30 34 35 35 42 37 38 38 40 41 41 43 44 48 44 48 48 48 49 49 109.6208 107.3351 112.0122 107.8649 108.3988 111.5202 119.4266 105.3106 119.4505 111.5109 86.6408 112.9884 117.3981 104.8327 87.6899 152.5357 107.3324 100.658 94.4051 148.3056 107.8033 108.7473 110.2604 106.9826 121.9463 121.4567 101.1008 104.9022 97.7188 110.0427 104.8475 117.2076 163.7848 103.2287 114.1572 104.5547 115.2147 107.8134 104.6046 117.0383 104.3197 104.1599 160.4523 162.5983 110.8556 113.4354 106.4134 158.9109 111.8357 112.2944 104.1955 156.3111 100.9636 113.5699 105.2368 160.4574 96.1926 100.907 104.651 108.053 121.2679 106.9633 103.7882 126.2425 88.3154 107.481 105.2939 122.655 104.5593 112.5587 116.8863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 16 10 5 10 14 21 14 3 5 18 42 10 16 10 5 10 14 21 14 3 5 18 42 10 7 11 12 13 15 22 29 34 40 43 48 49 7 11 12 13 15 22 29 34 40 43 48 49 27 24 8 16 21 30 27 33 39 42 45 45 27 24 8 16 21 30 27 33 39 42 45 45 1 1 7 1 1 3 2 6 6 3 1 3 1 1 7 1 1 3 2 6 6 3 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.9558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.1916 173.652 181.7124 172.946 170.9578 168.7633 176.2974 169.6631 165.7072 163.052 178.986 182.6679 177.8841 185.9237 174.8705 174.4626 178.3313 185.291 185.9918 184.3016 182.5738 179.9073 179.856 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 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 40 40 40 47 47 47 1 1 12 12 47 47 11 11 49 49 13 13 49 49 11 11 13 13 6 6 25 25 29 29 6 6 15 15 25 25 13 13 17 17 12 28 32 9 12 32 9 12 28 8 8 6 15 29 7 13 16 16 19 19 19 20 20 20 15 15 23 23 11 26 11 25 24 24 7 29 22 31 26 34 33 33 33 9 35 35 43 43 44 44 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 14 14 14 16 16 17 17 18 18 18 18 18 18 21 21 21 21 24 24 24 24 26 26 27 27 30 30 33 33 35 35 35 36 42 42 42 42 42 42 3 3 3 5 5 5 5 5 5 5 5 5 33 33 8 8 8 8 8 8 8 8 8 39 39 39 39 39 39 16 16 16 16 24 24 24 24 45 45 45 45 21 21 21 21 21 21 27 27 27 27 27 27 27 27 27 27 9 9 9 28 28 28 32 32 32 36 36 25 25 25 17 17 39 39 42 42 42 42 42 42 30 30 30 30 25 25 26 26 33 33 28 28 32 32 35 35 42 42 42 37 45 45 45 45 45 45 34 34 34 12 40 47 12 40 47 12 40 47 26 35 9 28 32 9 28 32 9 28 32 17 41 17 41 17 41 7 17 7 17 25 26 25 26 46 48 46 48 22 23 22 23 22 23 7 28 7 28 7 28 28 29 28 29 36 36 36 27 27 27 30 30 30 37 38 24 24 24 39 39 40 41 35 44 48 35 44 48 31 32 31 32 14 14 33 33 34 35 8 8 8 8 42 42 43 44 48 38 46 49 46 49 46 49 37.6254 -78.9423 160.1679 71.795 166.6601 -51.102 -49.2816 45.5836 -172.1786 -167.8814 -73.0163 69.2216 167.2099 50.2421 150.7731 59.265 -37.1956 31.3423 -60.1659 -156.6264 -87.4939 -179.0021 84.5374 -24.1968 110.0758 79.4599 -146.2674 -167.9571 -33.6844 -14.9615 -134.5412 103.1525 -16.4272 -11.9679 101.3083 -130.0626 -16.7864 102.0152 -18.7734 -15.6311 -136.4198 115.3865 -130.2461 -116.413 -2.0456 -16.9192 97.4483 125.8724 -116.5053 -112.3879 5.2345 -9.8757 107.7466 -90.1043 29.356 35.768 155.2284 -68.7297 38.5929 133.7027 -11.6744 93.1467 -164.2406 -168.5902 33.4559 -75.1188 -55.9199 50.3405 140.7408 22.5034 -84.4183 2.0127 124.3536 -72.5052 163.6505 -26.1749 111.5383 -115.6228 82.9907 -139.2961 -6.4573 111.3286 -3.4078 -3.3905 -118.1269 97.1271 -17.4015 -42.2081 81.0399 0.1339 112.2555 -79.4609 156.7661 85.0965 -36.1268 -89.571 19.9339 -75.2554 160.4539 30.0816 103.0081 -87.1451 31.3761 16.0403 134.5616 139.0136 -102.4652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00046 0.00057 0.00058 0.00073 0.00074 0.00091 0.00099 0.00155 0.00184 0.00208 0.00252 0.00269 0.00302 0.00321 0.00353 0.00386 0.00450 0.00473 0.00498 0.00535 0.00576 0.00609 0.00625 0.00667 0.00686 0.00711 0.00727 0.00830 0.00843 0.00893 0.00948 0.00965 0.00995 0.01025 0.01036 0.01092 0.01134 0.01179 0.01226 0.01254 0.01279 0.01303 0.01355 0.01423 0.01454 0.01522 0.01566 0.01592 0.01633 0.01704 0.01729 0.01780 0.01816 0.01832 0.01871 0.01927 0.02003 0.02059 0.02112 0.02153 0.02251 0.02380 0.02473 0.02570 0.02592 0.02766 0.02827 0.02863 0.02916 0.03017 0.03055 0.03242 0.03319 0.03599 0.03679 0.03975 0.04074 0.04487 0.04636 0.05011 0.05069 0.05221 0.05290 0.05626 0.06008 0.06106 0.06349 0.06524 0.06840 0.07047 0.07272 0.07774 0.07964 0.08147 0.08495 0.08931 0.09470 0.10529 0.11319 0.13766 0.15773 0.18033 0.19780 0.22260 0.24968 0.26536 0.29404 0.29643 0.30370 0.34458 0.37239 0.37856 0.39092 0.40868 0.43987 0.44433 0.44930 0.45623 0.46075 0.46272 0.46810 0.47843 0.48260 0.48557 0.49318 0.49423 0.49587 0.49700 0.50020 0.50592 0.51235 0.51554 0.51827 0.52037 0.53197 0.53659 0.53962 0.53974 0.54020 0.91649 Angle between quadratic step and forces= 77.82 degrees. 1 2 3 0.00184833 0.00001255 0.00000000 0.00000888 0.00000240 0.00000240 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 2.67718 2.66270 2.72245 2.73654 3.47873 3.54975 3.36627 1.81907 1.81827 1.87704 3.18444 1.84808 1.83959 3.55089 3.56822 3.59038 1.95339 1.99663 1.90763 2.84202 2.70195 1.89732 3.49781 3.44047 3.07563 1.84370 3.48790 1.82291 1.83452 3.22977 1.85919 1.83473 3.36730 1.84997 1.85417 3.39259 1.84772 1.84775 1.82637 1.84026 1.83732 1.84331 3.51352 1.82834 1.83452 1.85718 1.81842 1.87167 1.81837 3.57189 1.83221 1.84407 3.02695 1.91324 1.87335 1.95498 1.88260 1.89192 1.94640 2.08439 1.83802 2.08480 1.94623 1.51217 1.97202 2.04898 1.82968 1.53048 2.66225 1.87330 1.75681 1.64768 2.58842 1.88152 1.89800 1.92441 1.86720 2.12836 2.11982 1.76454 1.83089 1.70551 1.92061 1.82993 2.04566 2.85858 1.80168 1.99242 1.82482 2.01088 1.88170 1.82569 2.04270 1.82072 1.81793 2.80042 2.83788 1.93479 1.97982 1.85726 2.77352 1.95190 1.95991 1.81855 2.72814 1.76215 1.98217 1.83673 2.80051 1.67888 1.76116 1.82650 1.88588 2.11652 1.86686 1.81145 2.20335 1.54139 1.87590 1.83772 2.14073 1.82490 1.96452 2.04005 3.08846 3.05767 3.03080 3.17148 3.01848 2.98378 2.94548 3.07697 2.96118 2.89214 2.84579 3.12389 3.18816 3.10466 3.24498 3.05207 3.04495 3.11247 3.23394 3.24617 3.21667 3.18651 3.13998 3.13908 0.65669 -1.37780 2.79546 1.25306 2.90877 -0.89190 -0.86013 0.79558 -3.00508 -2.93008 -1.27437 1.20814 2.91836 0.87689 2.63149 1.03437 -0.64919 0.54703 -1.05009 -2.73365 -1.52706 -3.12418 1.47546 -0.42231 1.92119 1.38684 -2.55285 -2.93140 -0.58790 -0.26113 -2.34819 1.80035 -0.28671 -0.20888 1.76816 -2.27002 -0.29298 1.78050 -0.32766 -0.27281 -2.38097 2.01387 -2.27322 -2.03179 -0.03570 -0.29530 1.70079 2.19689 -2.03340 -1.96154 0.09136 -0.17236 1.88053 -1.57262 0.51236 0.62427 2.70925 -1.19956 0.67357 2.33355 -0.20376 1.62572 -2.86654 -2.94245 0.58391 -1.31107 -0.97599 0.87861 2.45639 0.39276 -1.47338 0.03513 2.17038 -1.26545 2.85624 -0.45684 1.94671 -2.01800 1.44846 -2.43118 -0.11270 1.94305 -0.05948 -0.05918 -2.06170 1.69519 -0.30371 -0.73667 1.41441 0.00234 1.95923 -1.38685 2.73608 1.48521 -0.63053 -1.56331 0.34791 -1.31345 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0.2406762 0.1930021 0.1746456 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= 1.31D-04 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= 607 607 607 607 607 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.87767858569 -1471.87767859 1 1.467278799203e+03 -7.781855728245e+03 2.694964678921e+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 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= 790000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.19% of shell-pairs survive, threshold= 0.20 IRatSp=75. 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= 7.07D+01 8.59D-01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.61D-14 1.00D-09 XBig12= 4.53D+00 1.99D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 4.58D-02 1.80D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.69D-04 9.87D-04. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 3.14D-07 3.61D-05. 95 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 2.82D-10 1.08D-06. 6 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 2.01D-13 2.93D-08. 3 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 1.81D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 839 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.372 0.580 147.337 1.114 0.668 139.626 175.834 -0.824 177.609 1.134 0.729 169.397 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28862.300S Fri Jul 19 03:31:11 2024 -24.67351 -24.66975 -24.66644 -19.17780 -19.16482 -19.16380 -19.15756 -19.15713 -19.14860 -19.14556 -19.14310 -19.13597 -19.13468 -19.12945 -19.12531 -19.12503 -19.12064 -19.11687 -6.88257 -1.22615 -1.18310 -1.17943 -1.08459 -1.05955 -1.05602 -1.04449 -1.04149 -1.04101 -1.03533 -1.03366 -1.02908 -1.02420 -1.01986 -1.01430 -1.00959 -1.00493 -0.99881 -0.60761 -0.59071 -0.58369 -0.58138 -0.58114 -0.56486 -0.56388 -0.56042 -0.55847 -0.55514 -0.55003 -0.54825 -0.54499 -0.54047 -0.53208 -0.53091 -0.52740 -0.52321 -0.51879 -0.47523 -0.46660 -0.46236 -0.45183 -0.44849 -0.44517 -0.43726 -0.42970 -0.41975 -0.41941 -0.41849 -0.41488 -0.41162 -0.40740 -0.40421 -0.40001 -0.39832 -0.39272 -0.38693 -0.38175 -0.37069 -0.36097 -0.35930 -0.35338 -0.35206 -0.34798 -0.34395 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1.57017 1.57575 1.58223 1.58313 1.59045 1.60701 1.61334 1.62784 1.63155 1.63709 1.64463 1.65846 1.65987 1.68190 1.68805 1.69133 1.70354 1.71250 1.72343 1.72541 1.72970 1.73263 1.75035 1.75449 1.76112 1.76525 1.77462 1.78373 1.79444 1.79717 1.81603 1.83857 1.84328 1.85469 1.86409 1.87229 1.90969 1.98438 2.01202 2.01625 2.02756 2.03548 2.05093 2.08754 2.11354 2.12074 2.14996 2.15707 2.16788 2.17530 2.19040 2.20151 2.20960 2.21319 2.22856 2.24410 2.25488 2.26547 2.28011 2.28761 2.30061 2.30681 2.31906 2.32138 2.33919 2.35093 2.35726 2.37021 2.38135 2.39948 2.41790 2.42777 2.44893 2.47159 2.49810 2.51532 2.53951 2.56262 2.58549 2.60077 2.61866 2.62382 2.64335 2.65048 2.67035 2.67359 2.68510 2.68988 2.69765 2.71278 2.71404 2.73462 2.75929 2.76045 2.76263 2.79036 2.79625 2.82187 2.83354 2.85878 2.86441 2.89265 2.90138 2.92911 3.03792 3.04608 3.06183 3.06841 3.08092 3.08947 3.10350 3.10609 3.10917 3.11389 3.11608 3.12196 3.12528 3.13049 3.13152 3.13548 3.14536 3.15058 3.15330 3.15622 3.16186 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49.87082 49.87982 49.88347 49.89312 49.90737 49.90940 49.91664 49.92009 49.93086 49.93320 49.93959 49.94198 49.94719 49.96004 49.97352 66.83369 66.84523 66.86093 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 0.811673 -0.439038 -0.305513 -0.444550 -0.697485 0.310418 0.384157 -0.763789 0.393680 -0.683651 0.476841 0.345528 0.505636 -0.783616 0.424552 -0.700537 0.366586 -0.539377 0.274456 0.287402 -0.680911 0.415063 0.308009 -0.666086 0.370219 0.344956 -0.786968 0.346023 0.432302 -0.605322 0.263874 0.345336 -0.709221 0.248505 0.416338 -0.579951 0.289711 0.330658 -0.694519 0.341857 0.300042 -0.782648 0.417307 0.320068 -0.626001 0.289265 0.308246 0.367335 0.453139 -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 0.811673 -0.439038 -0.305513 -0.444550 -0.389239 -0.024581 0.751964 -0.048646 0.050206 0.022481 0.042161 0.049089 -0.008644 0.003888 -0.044377 0.040419 -0.052620 -0.045272 0.030600 -0.00000 1.23569080e+00 -9.07368076e-01 -5.92141826e-01 1.52372061e+02 5.80139089e-01 1.47337398e+02 1.11436957e+00 6.67658402e-01 1.39626069e+02 -3.5699 -0.0004 0.0004 0.0006 1.7308 4.6803 41.1037 45.6325 52.2242 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 41.1025 45.6294 52.2225 53.6117 57.7036 59.3906 63.7678 66.9549 68.6950 71.7058 77.5310 82.7859 84.7710 88.3354 97.5919 101.6434 103.4778 115.1093 115.7127 139.1261 147.2068 150.4304 153.9605 156.2506 165.4437 170.6614 182.1322 189.6817 199.5524 202.7886 216.8480 223.7106 227.7174 235.1006 243.1773 272.6374 276.2456 287.3782 291.6484 306.2416 309.8255 320.6223 333.4517 335.5456 357.1817 365.9430 370.9088 398.2644 409.2261 414.7353 421.5324 429.2515 441.8549 456.5736 463.3165 480.3969 486.2306 497.7477 506.5912 515.8868 526.4374 546.5506 565.8560 575.5336 586.8080 606.5601 610.0736 634.5252 634.9031 647.9278 668.3362 679.5784 698.1420 711.9902 725.6440 732.5004 745.8292 749.8241 779.1310 791.3875 823.3377 836.5613 846.8351 859.2238 882.5403 910.0314 939.7276 959.9358 980.9664 996.5158 1009.1567 1058.2034 1084.3481 1100.5891 1180.0958 1336.9858 1643.0462 1650.9350 1652.4000 1662.8647 1674.5435 1682.8843 1687.7280 1699.1672 1715.7674 1718.8763 1725.9486 1736.0129 1748.8561 1797.1124 1843.4971 2193.7229 2597.1016 3009.6106 3061.3905 3267.6411 3317.7223 3456.7898 3461.8849 3497.8025 3529.4262 3543.5072 3577.8180 3596.8844 3603.0592 3613.3790 3630.2049 3644.6270 3670.6861 3695.9456 3703.6736 3718.6113 3720.6027 3754.3544 3800.4384 3807.8242 3851.9423 3861.3003 3874.4524 3876.3705 3877.0233 6.1322 6.1322 6.6678 8.1398 7.0248 7.5471 6.4560 7.0669 6.4374 5.7647 6.1745 6.4602 6.2294 7.6775 6.4634 6.3657 5.9811 6.4734 6.7722 5.8791 6.4283 6.3859 6.1507 5.3450 5.7763 5.8987 6.0636 4.3996 5.5937 5.4013 4.0084 5.7113 4.7688 1.8645 5.4259 5.4569 5.7745 4.7766 4.2915 1.3236 2.4423 2.8728 3.2238 1.3993 1.2394 4.6549 4.7984 1.6069 1.0957 1.4110 1.1629 2.1439 1.0638 1.3432 1.0520 1.1286 2.6209 1.1996 3.4840 2.1174 1.5021 1.1547 1.1059 1.0667 1.1229 1.0646 1.0666 1.0798 1.0642 1.0698 1.0492 1.0577 1.0918 1.0778 1.0657 1.3252 1.0907 2.6992 1.1373 1.0809 1.0933 1.0742 1.0611 1.0692 1.0570 1.2506 1.1425 1.9638 1.2495 2.2111 1.0574 1.0465 7.0317 1.0686 1.9019 1.0987 1.0759 1.0743 1.0734 1.0740 1.0763 1.0733 1.0751 1.0699 1.0692 1.0743 1.0687 1.0626 1.0641 1.0317 1.0388 1.1361 1.0849 1.0583 1.0700 1.0684 1.0656 1.0635 1.0631 1.0625 1.0511 1.0671 1.0555 1.0611 1.0781 1.0654 1.0540 1.0729 1.0568 1.0753 1.0526 1.0603 1.0618 1.0694 1.0773 1.0710 1.0714 1.0654 1.0657 1.0668 1.0679 0.0061 0.0075 0.0107 0.0138 0.0138 0.0157 0.0155 0.0187 0.0179 0.0175 0.0219 0.0261 0.0264 0.0353 0.0363 0.0387 0.0377 0.0505 0.0534 0.0670 0.0821 0.0851 0.0859 0.0769 0.0932 0.1012 0.1185 0.0933 0.1312 0.1309 0.1111 0.1684 0.1457 0.0607 0.1890 0.2390 0.2596 0.2324 0.2151 0.0731 0.1381 0.1740 0.2112 0.0928 0.0932 0.3673 0.3889 0.1502 0.1081 0.1430 0.1217 0.2327 0.1224 0.1650 0.1331 0.1535 0.3651 0.1751 0.5268 0.3320 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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 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF21/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua-BF3/ CONF21 gas 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 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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:.6378,-1.7925,.4464;1.1934,-1.7122,1.7471;.2843,-.5029,.0024;1.6657,-2.295,-.4291;-.5446,-2.6279,.4118;-2.0255,4.3278,.853;-2.2501,.6244,-1.6148;-2.4998,-1.0051,1.6905;-3.3727,-1.2428,1.3191;.2939,1.3191,-2.9346;.3403,2.1282,-2.293;-1.8777,-1.6371,1.2892;-.6219,.8215,-2.7613;-1.579,3.5128,.6036;-1.0176,3.2341,1.388;-1.9058,.2621,-2.4731;-1.9581,-.7071,-2.3743;4.0537,-1.6775,.9286;3.6608,-1.5484,1.8001;3.3567,-2.1412,.4371;.0288,2.658,2.4935;-.2199,1.7957,2.8966;.871,2.4838,2.0428;.4715,3.223,-1.2702;-.3328,3.4577,-.7639;1.0804,2.853,-.5955;-2.8252,1.1292,-.1134;-2.5334,.5204,.5938;-2.5137,2.0199,.1429;-.5661,.1182,3.3878;.1071,-.4966,3.0668;-1.3966,-.2153,3.0037;1.8888,1.7353,.5535;1.3643,.9268,.4249;2.7973,1.4961,.2911;-4.521,-1.3146,-.1929;-4.4675,-.3731,-.4094;-3.9437,-1.7489,-.8414;-2.262,-2.4088,-1.7274;-1.6039,-2.5877,-1.0198;-2.2603,-3.1731,-2.312;4.2086,.5823,-.5027;4.3063,-.2309,.0541;5.0913,.9292,-.665;2.2851,-.2835,-2.4012;2.0063,-1.0542,-1.883;-.3833,-3.4848,.8196;3.0328,.0922,-1.8991;1.0692,.7035,-2.7372; 0.2406762 0.1930021 0.1746456 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= 1.31D-04 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= 607 607 607 607 607 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.87767858558 -1471.87767859 1 1.467278811781e+03 -7.781855731526e+03 2.694964669624e+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. PT219.600S Fri Jul 19 03:31:25 2024 -24.67351 -24.66975 -24.66644 -19.17780 -19.16482 -19.16380 -19.15756 -19.15713 -19.14860 -19.14556 -19.14310 -19.13597 -19.13468 -19.12945 -19.12531 -19.12503 -19.12064 -19.11687 -6.88257 -1.22615 -1.18310 -1.17943 -1.08459 -1.05955 -1.05602 -1.04449 -1.04149 -1.04101 -1.03533 -1.03366 -1.02908 -1.02420 -1.01986 -1.01430 -1.00959 -1.00493 -0.99881 -0.60761 -0.59071 -0.58369 -0.58138 -0.58114 -0.56486 -0.56388 -0.56042 -0.55847 -0.55514 -0.55003 -0.54825 -0.54499 -0.54047 -0.53208 -0.53091 -0.52740 -0.52321 -0.51879 -0.47523 -0.46660 -0.46236 -0.45183 -0.44849 -0.44517 -0.43726 -0.42970 -0.41975 -0.41941 -0.41849 -0.41488 -0.41162 -0.40740 -0.40421 -0.40001 -0.39832 -0.39272 -0.38693 -0.38175 -0.37069 -0.36097 -0.35930 -0.35338 -0.35206 -0.34798 -0.34395 -0.34139 -0.33732 -0.33558 -0.33375 -0.32435 -0.32089 -0.31410 -0.31083 -0.03302 -0.01638 0.00079 0.00643 0.02616 0.02724 0.04265 0.04691 0.05927 0.06787 0.07620 0.08004 0.08586 0.09664 0.09776 0.10113 0.10274 0.11315 0.11887 0.12018 0.12290 0.12924 0.13037 0.13358 0.13935 0.14464 0.14517 0.14906 0.15425 0.15707 0.16096 0.16609 0.16713 0.17429 0.17678 0.18322 0.18547 0.19034 0.19127 0.19687 0.19693 0.19971 0.20217 0.20597 0.20759 0.21020 0.21127 0.21287 0.21996 0.22507 0.22687 0.22817 0.22985 0.23528 0.23739 0.24042 0.24185 0.24631 0.24972 0.25073 0.25176 0.25449 0.25875 0.26035 0.26238 0.26703 0.26879 0.27751 0.28109 0.28263 0.28435 0.28983 0.29659 0.30079 0.30158 0.30440 0.30856 0.31032 0.31608 0.32126 0.32752 0.33648 0.33957 0.34243 0.35199 0.35623 0.36390 0.36987 0.37838 0.39140 0.40040 0.40760 0.41190 0.41759 0.42986 0.43150 0.43604 0.44281 0.45717 0.46595 0.47796 0.47846 0.48570 0.49002 0.50100 0.50244 0.51592 0.51757 0.52379 0.53432 0.53744 0.54895 0.55432 0.55626 0.55768 0.56295 0.56426 0.56801 0.56944 0.58279 0.58548 0.58697 0.59563 0.60416 0.60527 0.60908 0.61220 0.61803 0.63157 0.63429 0.63969 0.64826 0.65392 0.66095 0.66623 0.67276 0.67430 0.68211 0.68475 0.69423 0.70571 0.72009 0.73282 0.78125 0.92588 0.93722 0.94326 0.94813 0.95152 0.95411 0.96198 0.96981 0.97609 0.98002 0.98775 0.99256 1.00005 1.00764 1.01247 1.01346 1.02073 1.02557 1.02659 1.03653 1.04002 1.04425 1.05351 1.05428 1.05735 1.06172 1.06357 1.06622 1.07659 1.07689 1.07994 1.08118 1.09197 1.09729 1.10188 1.10627 1.10942 1.11226 1.11912 1.13244 1.13636 1.14024 1.15583 1.16309 1.17794 1.18433 1.21390 1.22344 1.23780 1.24327 1.25850 1.26614 1.27283 1.27621 1.27665 1.28152 1.29609 1.30378 1.31295 1.32139 1.32347 1.32885 1.33714 1.34616 1.35013 1.35432 1.36405 1.37004 1.37506 1.37840 1.39142 1.39674 1.40163 1.40984 1.41403 1.41996 1.42455 1.42903 1.44064 1.44281 1.45114 1.46156 1.46842 1.47195 1.47389 1.49493 1.49956 1.50620 1.51259 1.51996 1.52610 1.53080 1.54226 1.55156 1.55950 1.56185 1.57017 1.57575 1.58223 1.58313 1.59045 1.60701 1.61334 1.62784 1.63155 1.63709 1.64463 1.65846 1.65987 1.68190 1.68805 1.69133 1.70354 1.71250 1.72343 1.72541 1.72970 1.73263 1.75035 1.75449 1.76112 1.76525 1.77462 1.78373 1.79444 1.79717 1.81603 1.83857 1.84328 1.85469 1.86409 1.87229 1.90969 1.98438 2.01202 2.01625 2.02756 2.03548 2.05093 2.08754 2.11354 2.12074 2.14996 2.15707 2.16788 2.17530 2.19040 2.20151 2.20960 2.21319 2.22856 2.24410 2.25488 2.26547 2.28011 2.28761 2.30061 2.30681 2.31906 2.32138 2.33919 2.35093 2.35726 2.37021 2.38135 2.39948 2.41790 2.42777 2.44893 2.47159 2.49810 2.51532 2.53951 2.56262 2.58549 2.60077 2.61866 2.62382 2.64335 2.65048 2.67035 2.67359 2.68510 2.68988 2.69765 2.71278 2.71404 2.73462 2.75929 2.76045 2.76263 2.79036 2.79625 2.82187 2.83354 2.85878 2.86441 2.89265 2.90138 2.92911 3.03792 3.04608 3.06183 3.06841 3.08092 3.08947 3.10350 3.10609 3.10917 3.11389 3.11608 3.12196 3.12528 3.13049 3.13152 3.13548 3.14536 3.15058 3.15330 3.15622 3.16186 3.16712 3.16787 3.18783 3.19833 3.20382 3.20944 3.21215 3.24671 3.28408 3.28577 3.29535 3.30304 3.31363 3.32013 3.32108 3.32997 3.33246 3.34149 3.34548 3.35652 3.37024 3.37740 3.38145 3.50679 3.60085 3.64079 3.68014 3.69479 3.69965 3.70141 3.70574 3.71230 3.71612 3.72172 3.74411 3.75088 3.76389 3.76937 3.78463 3.79293 3.80309 3.81982 3.83727 3.84650 3.85550 3.86388 3.87272 3.87397 3.88380 3.88810 3.89240 3.89244 3.89543 3.91953 3.92232 3.93028 3.93713 3.94649 3.94934 3.95734 3.97597 3.98288 4.00859 4.07897 4.19891 4.22355 4.35303 4.63113 4.67585 4.96718 4.98619 4.99110 4.99813 5.00001 5.00673 5.02613 5.03111 5.03528 5.04973 5.07340 5.09229 5.09489 5.11959 5.14341 5.32068 5.34993 5.37372 5.38173 5.38920 5.40277 5.41440 5.42462 5.44277 5.45174 5.47829 5.47972 5.51073 5.52518 5.54798 5.58375 5.63034 5.64395 5.65535 5.65627 5.66093 5.66752 5.67605 5.70430 5.70923 5.72130 5.74303 5.75606 5.76991 5.83096 6.37602 6.39998 6.41882 6.46751 6.52509 6.54245 6.61076 6.64610 6.70394 14.55509 49.87082 49.87982 49.88347 49.89312 49.90737 49.90940 49.91664 49.92009 49.93086 49.93320 49.93959 49.94198 49.94719 49.96004 49.97352 66.83369 66.84523 66.86093 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 0.811673 -0.439038 -0.305513 -0.444550 -0.697485 0.310418 0.384157 -0.763789 0.393680 -0.683651 0.476841 0.345528 0.505636 -0.783617 0.424552 -0.700537 0.366586 -0.539377 0.274456 0.287402 -0.680911 0.415063 0.308009 -0.666086 0.370219 0.344956 -0.786968 0.346023 0.432302 -0.605322 0.263874 0.345336 -0.709221 0.248505 0.416338 -0.579951 0.289711 0.330658 -0.694519 0.341857 0.300042 -0.782648 0.417307 0.320068 -0.626001 0.289265 0.308246 0.367335 0.453139 -0.00000 3.1408 -2.3063 -1.5051 4.1772 -120.6043 -106.5629 -140.7876 1.5942 3.7815 4.5563 2.0473 16.0887 -18.1360 1.5942 3.7815 4.5563 170.3574 -47.5442 -25.8450 -56.4191 73.2649 -5.3509 4.1096 -49.0195 -4.1906 -27.9495 -3940.0853 -2292.8108 -2506.2807 46.6873 -72.5977 -101.6811 103.2168 101.5436 14.0495 -1068.8872 -1000.3579 -815.9546 42.4227 19.2551 24.1344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8776786 RMSD=1.138e-09 Dipole=-0.3860839,1.491237,-0.5727413 Quadrupole=-13.5563413,1.2259993,12.330342,3.4126043,0.8927763,-1.8129379 PG=C01 [X(B1F3H30O15)] 0 0.734051946 1.0435369868 -1.4387741663 0 2.0421421603 1.4258610505 -1.0517571833 0 0.0958635748 0.3886269165 -0.3667659119 0 -0.0005584231 2.2505945485 -1.719592852 0 0.7444914051 0.1506468159 -2.5788088606 0 0.1312720532 -3.2493645481 3.6528238237 0 -1.8103241752 -2.1906398433 -0.2156189674 0 1.6673971656 -2.294307459 -1.4553693196 0 1.2807921024 -3.0258335468 -1.9767287537 0 -3.0588179072 0.1734915712 1.0288828214 0 -2.5334469352 -0.0702770542 1.8850799064 0 1.3951558459 -1.4845935826 -1.9221560682 0 -2.8734928917 -0.5791403626 0.3108678506 0 0.0240217498 -2.5710245947 2.9789139639 0 0.8715797962 -2.0329161751 2.9669727562 0 -2.5882639958 -1.677375105 -0.5591190474 0 -2.3598691885 -1.4662634897 -1.48386137 0 1.3994356707 4.227947155 -0.2850542884 0 2.2196647877 3.7321490066 -0.1757637249 0 0.935855968 3.7391641214 -0.9840625824 0 2.1066744423 -0.9794618496 2.8498685781 0 2.6094312852 -1.0152892203 2.004946127 0 1.7356308082 -0.0826448251 2.8761167754 0 -1.6656380132 -0.3497191327 3.081170562 0 -1.2457076947 -1.2327063946 3.1297633935 0 -0.9111065862 0.2698674245 2.9836202886 0 -0.4302578747 -3.0264903454 0.2706280077 0 0.3704820345 -2.6462141485 -0.1419745499 0 -0.2812466232 -3.0024684539 1.2366972977 0 3.3059124294 -0.9251326531 0.3672826124 0 3.1138360245 -0.079271045 -0.0589749943 0 2.9225890836 -1.5881562947 -0.2342152615 0 0.4275931896 1.2429741613 2.2879311347 0 0.3806851524 0.9802570212 1.353008867 0 0.2555626208 2.2031049871 2.2933539961 0 -0.2727962829 -3.9562650043 -2.5515833197 0 -0.6136515691 -4.1471129692 -1.666439281 0 -0.8194303119 -3.2207221024 -2.8718823678 0 -1.5034354611 -1.3439998097 -3.1142739198 0 -0.7397802658 -0.7338705932 -3.0121616203 0 -1.9757484624 -1.0723215134 -3.9074096033 0 -0.3184573339 3.8834644504 1.7421852462 0 0.350215526 4.1499226131 1.0618489656 0 -0.4739567904 4.6455968623 2.3086441652 0 -2.1908452671 2.471651058 0.1438415411 0 -1.5888478603 2.3703642031 -0.6094113842 0 1.2756530363 0.5044798878 -3.2994250685 0 -1.7016257297 3.0323039017 0.775189246 0 -2.7321313105 1.0669199913 0.6910960857 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 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:.7341,1.0435,-1.4388;2.0421,1.4259,-1.0518;.0959,.3886,-.3668;-.0006,2.2506,-1.7196;.7445,.1506,-2.5788;.1313,-3.2494,3.6528;-1.8103,-2.1906,-.2156;1.6674,-2.2943,-1.4554;1.2808,-3.0258,-1.9767;-3.0588,.1735,1.0289;-2.5334,-.0703,1.8851;1.3952,-1.4846,-1.9222;-2.8735,-.5791,.3109;.024,-2.571,2.9789;.8716,-2.0329,2.967;-2.5883,-1.6774,-.5591;-2.3599,-1.4663,-1.4839;1.3994,4.2279,-.2851;2.2197,3.7321,-.1758;.9359,3.7392,-.9841;2.1067,-.9795,2.8499;2.6094,-1.0153,2.0049;1.7356,-.0826,2.8761;-1.6656,-.3497,3.0812;-1.2457,-1.2327,3.1298;-.9111,.2699,2.9836;-.4303,-3.0265,.2706;.3705,-2.6462,-.142;-.2812,-3.0025,1.2367;3.3059,-.9251,.3673;3.1138,-.0793,-.059;2.9226,-1.5882,-.2342;.4276,1.243,2.2879;.3807,.9803,1.353;.2556,2.2031,2.2934;-.2728,-3.9563,-2.5516;-.6137,-4.1471,-1.6664;-.8194,-3.2207,-2.8719;-1.5034,-1.344,-3.1143;-.7398,-.7339,-3.0122;-1.9757,-1.0723,-3.9074;-.3185,3.8835,1.7422;.3502,4.1499,1.0618;-.474,4.6456,2.3086;-2.1908,2.4717,.1438;-1.5888,2.3704,-.6094;1.2757,.5045,-3.2994;-1.7016,3.0323,.7752;-2.7321,1.0669,.6911; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF21/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 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/ CONF21 gas 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 2147.7936667825 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) -0.0590952472 0.000000 1.416705 0.000000 1.409040 2.309344 0.000000 1.440659 2.301916 2.303554 0.000000 1.448116 2.375280 2.317431 2.388123 0.000000 6.687056 6.902336 5.421562 7.689590 7.125262 0.000000 4.293001 5.349739 3.210765 5.026107 4.194445 4.455956 0.000000 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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:.6378,-1.7925,.4464;1.1934,-1.7122,1.7471;.2843,-.5029,.0024;1.6657,-2.295,-.4291;-.5446,-2.6279,.4118;-2.0255,4.3278,.853;-2.2501,.6244,-1.6148;-2.4998,-1.0051,1.6905;-3.3727,-1.2428,1.3191;.2939,1.3191,-2.9346;.3403,2.1282,-2.293;-1.8777,-1.6371,1.2892;-.6219,.8215,-2.7613;-1.579,3.5128,.6036;-1.0176,3.2341,1.388;-1.9058,.2621,-2.4731;-1.9581,-.7071,-2.3743;4.0537,-1.6775,.9286;3.6608,-1.5484,1.8001;3.3567,-2.1412,.4371;.0288,2.658,2.4935;-.2199,1.7957,2.8966;.871,2.4838,2.0428;.4715,3.223,-1.2702;-.3328,3.4577,-.7639;1.0804,2.853,-.5955;-2.8252,1.1292,-.1134;-2.5334,.5204,.5938;-2.5137,2.0199,.1429;-.5661,.1182,3.3878;.1071,-.4966,3.0668;-1.3966,-.2153,3.0037;1.8888,1.7353,.5535;1.3643,.9268,.4249;2.7973,1.4961,.2911;-4.521,-1.3146,-.1929;-4.4675,-.3731,-.4094;-3.9437,-1.7489,-.8414;-2.262,-2.4088,-1.7274;-1.6039,-2.5877,-1.0198;-2.2603,-3.1731,-2.312;4.2086,.5823,-.5027;4.3063,-.2309,.0541;5.0913,.9292,-.665;2.2851,-.2835,-2.4012;2.0063,-1.0542,-1.883;-.3833,-3.4848,.8196;3.0328,.0922,-1.8991;1.0692,.7035,-2.7372; 0.2406762 0.1930021 0.1746456 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= 1.31D-04 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= 607 607 607 607 607 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.87767858558 -1471.87767859 1 1.467278811781e+03 -7.781855731526e+03 2.694964669624e+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. PT45303.500S Fri Jul 19 04:22:22 2024 -24.67351 -24.66975 -24.66644 -19.17780 -19.16482 -19.16380 -19.15756 -19.15713 -19.14860 -19.14556 -19.14310 -19.13597 -19.13468 -19.12945 -19.12531 -19.12503 -19.12064 -19.11687 -6.88257 -1.22615 -1.18310 -1.17943 -1.08459 -1.05955 -1.05602 -1.04449 -1.04149 -1.04101 -1.03533 -1.03366 -1.02908 -1.02420 -1.01986 -1.01430 -1.00959 -1.00493 -0.99881 -0.60761 -0.59071 -0.58369 -0.58138 -0.58114 -0.56486 -0.56388 -0.56042 -0.55847 -0.55514 -0.55003 -0.54825 -0.54499 -0.54047 -0.53208 -0.53091 -0.52740 -0.52321 -0.51879 -0.47523 -0.46660 -0.46236 -0.45183 -0.44849 -0.44517 -0.43726 -0.42970 -0.41975 -0.41941 -0.41849 -0.41488 -0.41162 -0.40740 -0.40421 -0.40001 -0.39832 -0.39272 -0.38693 -0.38175 -0.37069 -0.36097 -0.35930 -0.35338 -0.35206 -0.34798 -0.34395 -0.34139 -0.33732 -0.33558 -0.33375 -0.32435 -0.32089 -0.31410 -0.31083 -0.03302 -0.01638 0.00079 0.00643 0.02616 0.02724 0.04265 0.04691 0.05927 0.06787 0.07620 0.08004 0.08586 0.09664 0.09776 0.10113 0.10274 0.11315 0.11887 0.12018 0.12290 0.12924 0.13037 0.13358 0.13935 0.14464 0.14517 0.14906 0.15425 0.15707 0.16096 0.16609 0.16713 0.17429 0.17678 0.18322 0.18547 0.19034 0.19127 0.19687 0.19693 0.19971 0.20217 0.20597 0.20759 0.21020 0.21127 0.21287 0.21996 0.22507 0.22687 0.22817 0.22985 0.23528 0.23739 0.24042 0.24185 0.24631 0.24972 0.25073 0.25176 0.25449 0.25875 0.26035 0.26238 0.26703 0.26879 0.27751 0.28109 0.28263 0.28435 0.28983 0.29659 0.30079 0.30158 0.30440 0.30856 0.31032 0.31608 0.32126 0.32752 0.33648 0.33957 0.34243 0.35199 0.35623 0.36390 0.36987 0.37838 0.39140 0.40040 0.40760 0.41190 0.41759 0.42986 0.43150 0.43604 0.44281 0.45717 0.46595 0.47796 0.47846 0.48570 0.49002 0.50100 0.50244 0.51592 0.51757 0.52379 0.53432 0.53744 0.54895 0.55432 0.55626 0.55768 0.56295 0.56426 0.56801 0.56944 0.58279 0.58548 0.58697 0.59563 0.60416 0.60527 0.60908 0.61220 0.61803 0.63157 0.63429 0.63969 0.64826 0.65392 0.66095 0.66623 0.67276 0.67430 0.68211 0.68475 0.69423 0.70571 0.72009 0.73282 0.78125 0.92588 0.93722 0.94326 0.94813 0.95152 0.95411 0.96198 0.96981 0.97609 0.98002 0.98775 0.99256 1.00005 1.00764 1.01247 1.01346 1.02073 1.02557 1.02659 1.03653 1.04002 1.04425 1.05351 1.05428 1.05735 1.06172 1.06357 1.06622 1.07659 1.07689 1.07994 1.08118 1.09197 1.09729 1.10188 1.10627 1.10942 1.11226 1.11912 1.13244 1.13636 1.14024 1.15583 1.16309 1.17794 1.18433 1.21390 1.22344 1.23780 1.24327 1.25850 1.26614 1.27283 1.27621 1.27665 1.28152 1.29609 1.30378 1.31295 1.32139 1.32347 1.32885 1.33714 1.34616 1.35013 1.35432 1.36405 1.37004 1.37506 1.37840 1.39142 1.39674 1.40163 1.40984 1.41403 1.41996 1.42455 1.42903 1.44064 1.44281 1.45114 1.46156 1.46842 1.47195 1.47389 1.49493 1.49956 1.50620 1.51259 1.51996 1.52610 1.53080 1.54226 1.55156 1.55950 1.56185 1.57017 1.57575 1.58223 1.58313 1.59045 1.60701 1.61334 1.62784 1.63155 1.63709 1.64463 1.65846 1.65987 1.68190 1.68805 1.69133 1.70354 1.71250 1.72343 1.72541 1.72970 1.73263 1.75035 1.75449 1.76112 1.76525 1.77462 1.78373 1.79444 1.79717 1.81603 1.83857 1.84328 1.85469 1.86409 1.87229 1.90969 1.98438 2.01202 2.01625 2.02756 2.03548 2.05093 2.08754 2.11354 2.12074 2.14996 2.15707 2.16788 2.17530 2.19040 2.20151 2.20960 2.21319 2.22856 2.24410 2.25488 2.26547 2.28011 2.28761 2.30061 2.30681 2.31906 2.32138 2.33919 2.35093 2.35726 2.37021 2.38135 2.39948 2.41790 2.42777 2.44893 2.47159 2.49810 2.51532 2.53951 2.56262 2.58549 2.60077 2.61866 2.62382 2.64335 2.65048 2.67035 2.67359 2.68510 2.68988 2.69765 2.71278 2.71404 2.73462 2.75929 2.76045 2.76263 2.79036 2.79625 2.82187 2.83354 2.85878 2.86441 2.89265 2.90138 2.92911 3.03792 3.04608 3.06183 3.06841 3.08092 3.08947 3.10350 3.10609 3.10917 3.11389 3.11608 3.12196 3.12528 3.13049 3.13152 3.13548 3.14536 3.15058 3.15330 3.15622 3.16186 3.16712 3.16787 3.18783 3.19833 3.20382 3.20944 3.21215 3.24671 3.28408 3.28577 3.29535 3.30304 3.31363 3.32013 3.32108 3.32997 3.33246 3.34149 3.34548 3.35652 3.37024 3.37740 3.38145 3.50679 3.60085 3.64079 3.68014 3.69479 3.69965 3.70141 3.70574 3.71230 3.71612 3.72172 3.74411 3.75088 3.76389 3.76937 3.78463 3.79293 3.80309 3.81982 3.83727 3.84650 3.85550 3.86388 3.87272 3.87397 3.88380 3.88810 3.89240 3.89244 3.89543 3.91953 3.92232 3.93028 3.93713 3.94649 3.94934 3.95734 3.97597 3.98288 4.00859 4.07897 4.19891 4.22355 4.35303 4.63113 4.67585 4.96718 4.98619 4.99110 4.99813 5.00001 5.00673 5.02613 5.03111 5.03528 5.04973 5.07340 5.09229 5.09489 5.11959 5.14341 5.32068 5.34993 5.37372 5.38173 5.38920 5.40277 5.41440 5.42462 5.44277 5.45174 5.47829 5.47972 5.51073 5.52518 5.54798 5.58375 5.63034 5.64395 5.65535 5.65627 5.66093 5.66752 5.67605 5.70430 5.70923 5.72130 5.74303 5.75606 5.76991 5.83096 6.37602 6.39998 6.41882 6.46751 6.52509 6.54245 6.61076 6.64610 6.70394 14.55509 49.87082 49.87982 49.88347 49.89312 49.90737 49.90940 49.91664 49.92009 49.93086 49.93320 49.93959 49.94198 49.94719 49.96004 49.97352 66.83369 66.84523 66.86093 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 0.811673 -0.439038 -0.305513 -0.444550 -0.697485 0.310418 0.384157 -0.763789 0.393680 -0.683651 0.476841 0.345528 0.505636 -0.783617 0.424552 -0.700537 0.366586 -0.539377 0.274456 0.287402 -0.680911 0.415063 0.308009 -0.666086 0.370219 0.344956 -0.786968 0.346023 0.432302 -0.605322 0.263874 0.345336 -0.709221 0.248505 0.416338 -0.579951 0.289711 0.330658 -0.694519 0.341857 0.300042 -0.782648 0.417307 0.320068 -0.626001 0.289265 0.308246 0.367335 0.453139 -0.00000 3.1408 -2.3063 -1.5051 4.1772 -120.6043 -106.5629 -140.7876 1.5942 3.7815 4.5563 2.0473 16.0887 -18.1360 1.5942 3.7815 4.5563 170.3574 -47.5442 -25.8450 -56.4191 73.2649 -5.3509 4.1096 -49.0195 -4.1906 -27.9495 -3940.0853 -2292.8108 -2506.2807 46.6873 -72.5977 -101.6811 103.2168 101.5436 14.0495 -1068.8872 -1000.3579 -815.9546 42.4227 19.2551 24.1344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.8776786 RMSD=1.138e-09 Dipole=-0.3860839,1.491237,-0.5727413 Quadrupole=-13.5563413,1.2259993,12.330342,3.4126043,0.8927763,-1.8129379 PG=C01 [X(B1F3H30O15)] 0 0.734051946 1.0435369868 -1.4387741663 0 2.0421421603 1.4258610505 -1.0517571833 0 0.0958635748 0.3886269165 -0.3667659119 0 -0.0005584231 2.2505945485 -1.719592852 0 0.7444914051 0.1506468159 -2.5788088606 0 0.1312720532 -3.2493645481 3.6528238237 0 -1.8103241752 -2.1906398433 -0.2156189674 0 1.6673971656 -2.294307459 -1.4553693196 0 1.2807921024 -3.0258335468 -1.9767287537 0 -3.0588179072 0.1734915712 1.0288828214 0 -2.5334469352 -0.0702770542 1.8850799064 0 1.3951558459 -1.4845935826 -1.9221560682 0 -2.8734928917 -0.5791403626 0.3108678506 0 0.0240217498 -2.5710245947 2.9789139639 0 0.8715797962 -2.0329161751 2.9669727562 0 -2.5882639958 -1.677375105 -0.5591190474 0 -2.3598691885 -1.4662634897 -1.48386137 0 1.3994356707 4.227947155 -0.2850542884 0 2.2196647877 3.7321490066 -0.1757637249 0 0.935855968 3.7391641214 -0.9840625824 0 2.1066744423 -0.9794618496 2.8498685781 0 2.6094312852 -1.0152892203 2.004946127 0 1.7356308082 -0.0826448251 2.8761167754 0 -1.6656380132 -0.3497191327 3.081170562 0 -1.2457076947 -1.2327063946 3.1297633935 0 -0.9111065862 0.2698674245 2.9836202886 0 -0.4302578747 -3.0264903454 0.2706280077 0 0.3704820345 -2.6462141485 -0.1419745499 0 -0.2812466232 -3.0024684539 1.2366972977 0 3.3059124294 -0.9251326531 0.3672826124 0 3.1138360245 -0.079271045 -0.0589749943 0 2.9225890836 -1.5881562947 -0.2342152615 0 0.4275931896 1.2429741613 2.2879311347 0 0.3806851524 0.9802570212 1.353008867 0 0.2555626208 2.2031049871 2.2933539961 0 -0.2727962829 -3.9562650043 -2.5515833197 0 -0.6136515691 -4.1471129692 -1.666439281 0 -0.8194303119 -3.2207221024 -2.8718823678 0 -1.5034354611 -1.3439998097 -3.1142739198 0 -0.7397802658 -0.7338705932 -3.0121616203 0 -1.9757484624 -1.0723215134 -3.9074096033 0 -0.3184573339 3.8834644504 1.7421852462 0 0.350215526 4.1499226131 1.0618489656 0 -0.4739567904 4.6455968623 2.3086441652 0 -2.1908452671 2.471651058 0.1438415411 0 -1.5888478603 2.3703642031 -0.6094113842 0 1.2756530363 0.5044798878 -3.2994250685 0 -1.7016257297 3.0323039017 0.775189246 0 -2.7321313105 1.0669199913 0.6910960857 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 geom=checkguess=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:.7341,1.0435,-1.4388;2.0421,1.4259,-1.0518;.0959,.3886,-.3668;-.0006,2.2506,-1.7196;.7445,.1506,-2.5788;.1313,-3.2494,3.6528;-1.8103,-2.1906,-.2156;1.6674,-2.2943,-1.4554;1.2808,-3.0258,-1.9767;-3.0588,.1735,1.0289;-2.5334,-.0703,1.8851;1.3952,-1.4846,-1.9222;-2.8735,-.5791,.3109;.024,-2.571,2.9789;.8716,-2.0329,2.967;-2.5883,-1.6774,-.5591;-2.3599,-1.4663,-1.4839;1.3994,4.2279,-.2851;2.2197,3.7321,-.1758;.9359,3.7392,-.9841;2.1067,-.9795,2.8499;2.6094,-1.0153,2.0049;1.7356,-.0826,2.8761;-1.6656,-.3497,3.0812;-1.2457,-1.2327,3.1298;-.9111,.2699,2.9836;-.4303,-3.0265,.2706;.3705,-2.6462,-.142;-.2812,-3.0025,1.2367;3.3059,-.9251,.3673;3.1138,-.0793,-.059;2.9226,-1.5882,-.2342;.4276,1.243,2.2879;.3807,.9803,1.353;.2556,2.2031,2.2934;-.2728,-3.9563,-2.5516;-.6137,-4.1471,-1.6664;-.8194,-3.2207,-2.8719;-1.5034,-1.344,-3.1143;-.7398,-.7339,-3.0122;-1.9757,-1.0723,-3.9074;-.3185,3.8835,1.7422;.3502,4.1499,1.0618;-.474,4.6456,2.3086;-2.1908,2.4717,.1438;-1.5888,2.3704,-.6094;1.2757,.5045,-3.2994;-1.7016,3.0323,.7752;-2.7321,1.0669,.6911; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/gas/CONF21/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua-BF3/ CONF21 gas 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 2147.7936667825 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) -0.0590952472 0.000000 1.416705 0.000000 1.409040 2.309344 0.000000 1.440659 2.301916 2.303554 0.000000 1.448116 2.375280 2.317431 2.388123 0.000000 6.687056 6.902336 5.421562 7.689590 7.125262 0.000000 4.293001 5.349739 3.210765 5.026107 4.194445 4.455956 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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:.6378,-1.7925,.4464;1.1934,-1.7122,1.7471;.2843,-.5029,.0024;1.6657,-2.295,-.4291;-.5446,-2.6279,.4118;-2.0255,4.3278,.853;-2.2501,.6244,-1.6148;-2.4998,-1.0051,1.6905;-3.3727,-1.2428,1.3191;.2939,1.3191,-2.9346;.3403,2.1282,-2.293;-1.8777,-1.6371,1.2892;-.6219,.8215,-2.7613;-1.579,3.5128,.6036;-1.0176,3.2341,1.388;-1.9058,.2621,-2.4731;-1.9581,-.7071,-2.3743;4.0537,-1.6775,.9286;3.6608,-1.5484,1.8001;3.3567,-2.1412,.4371;.0288,2.658,2.4935;-.2199,1.7957,2.8966;.871,2.4838,2.0428;.4715,3.223,-1.2702;-.3328,3.4577,-.7639;1.0804,2.853,-.5955;-2.8252,1.1292,-.1134;-2.5334,.5204,.5938;-2.5137,2.0199,.1429;-.5661,.1182,3.3878;.1071,-.4966,3.0668;-1.3966,-.2153,3.0037;1.8888,1.7353,.5535;1.3643,.9268,.4249;2.7973,1.4961,.2911;-4.521,-1.3146,-.1929;-4.4675,-.3731,-.4094;-3.9437,-1.7489,-.8414;-2.262,-2.4088,-1.7274;-1.6039,-2.5877,-1.0198;-2.2603,-3.1731,-2.312;4.2086,.5823,-.5027;4.3063,-.2309,.0541;5.0913,.9292,-.665;2.2851,-.2835,-2.4012;2.0063,-1.0542,-1.883;-.3833,-3.4848,.8196;3.0328,.0922,-1.8991;1.0692,.7035,-2.7372; 0.2406762 0.1930021 0.1746456 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= 2.66D-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= 1098 1098 1098 1098 1098 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.88972845667 -1471.94422844493 -0.054499988253 -1471.94451496828 -0.000286523355 -1471.94490671792 -0.000391749644 -1471.94492848672 -0.000021768793 -1471.94493019781 -0.000001711094 -1471.94493030613 -0.000000108316 -1471.94493032481 -0.000000018686 -1471.94493032507 -0.000000000259 -1471.94493033 9 1.467080032299e+03 -7.782324487421e+03 2.695564953261e+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. PT6868.900S Fri Jul 19 04:29:34 2024 -24.66835 -24.66400 -24.66094 -19.17647 -19.16196 -19.16114 -19.15492 -19.15216 -19.14646 -19.14239 -19.14144 -19.13502 -19.13360 -19.12708 -19.12484 -19.12321 -19.11941 -19.11594 -6.86917 -1.21877 -1.17655 -1.17291 -1.08219 -1.05579 -1.05213 -1.04062 -1.03795 -1.03637 -1.03214 -1.03053 -1.02603 -1.02128 -1.01744 -1.01182 -1.00700 -1.00205 -0.99643 -0.60104 -0.58825 -0.58129 -0.57741 -0.57727 -0.56067 -0.55933 -0.55653 -0.55574 -0.55077 -0.54660 -0.54588 -0.54247 -0.53743 -0.52936 -0.52774 -0.52425 -0.51779 -0.51356 -0.47158 -0.46424 -0.45945 -0.44916 -0.44564 -0.44117 -0.43516 -0.42758 -0.41754 -0.41660 -0.41480 -0.41228 -0.41004 -0.40534 -0.40330 -0.39861 -0.39510 -0.38969 -0.38573 -0.37968 -0.36972 -0.35872 -0.35733 -0.35051 -0.34948 -0.34625 -0.34241 -0.34034 -0.33635 -0.33422 -0.33278 -0.32339 -0.32004 -0.31361 -0.31039 -0.03136 -0.01505 0.00165 0.00670 0.02679 0.02724 0.04258 0.04641 0.05837 0.06696 0.07594 0.07972 0.08569 0.09573 0.09788 0.10027 0.10202 0.11253 0.11830 0.11974 0.12239 0.12886 0.12921 0.13298 0.13778 0.14284 0.14424 0.14718 0.15120 0.15587 0.15975 0.16398 0.16542 0.17241 0.17440 0.18075 0.18318 0.18607 0.18854 0.19370 0.19431 0.19681 0.19860 0.20207 0.20511 0.20613 0.20848 0.21041 0.21609 0.22001 0.22295 0.22583 0.22768 0.23294 0.23444 0.23591 0.23831 0.24348 0.24678 0.24698 0.24824 0.25100 0.25454 0.25685 0.25946 0.26298 0.26546 0.27372 0.27675 0.27751 0.28276 0.28629 0.29228 0.29537 0.29677 0.30129 0.30413 0.30712 0.31066 0.31693 0.31862 0.32325 0.32796 0.33673 0.34113 0.34444 0.35011 0.35416 0.36915 0.37389 0.38019 0.39036 0.39318 0.40128 0.41338 0.41422 0.42006 0.42273 0.42721 0.44559 0.44809 0.45186 0.45424 0.46322 0.46845 0.47344 0.47868 0.48521 0.48770 0.49738 0.49936 0.50501 0.50601 0.51434 0.51776 0.52288 0.52364 0.52881 0.53246 0.53811 0.53940 0.54328 0.55279 0.55627 0.55699 0.56076 0.56339 0.56675 0.57568 0.57751 0.57984 0.58405 0.58887 0.59573 0.59721 0.60286 0.60575 0.61255 0.61403 0.62564 0.63086 0.63599 0.63708 0.64552 0.64934 0.66050 0.66274 0.66835 0.67207 0.67627 0.68076 0.68695 0.68874 0.69920 0.70774 0.71244 0.71725 0.72814 0.73759 0.73788 0.74764 0.74961 0.76143 0.76293 0.77183 0.77731 0.78292 0.79206 0.80376 0.80541 0.81192 0.82075 0.82225 0.82800 0.83359 0.83694 0.84521 0.84786 0.85170 0.85456 0.85988 0.86320 0.86811 0.87810 0.87978 0.88532 0.88855 0.89157 0.89753 0.90187 0.90723 0.90958 0.91595 0.91982 0.92699 0.92830 0.93327 0.94056 0.94295 0.94803 0.95263 0.95686 0.95978 0.96487 0.96839 0.97253 0.97803 0.98101 0.98503 0.99144 0.99363 0.99906 1.00215 1.00433 1.00680 1.01397 1.01567 1.01702 1.02218 1.02460 1.02889 1.03413 1.03532 1.04157 1.04395 1.04807 1.05236 1.05763 1.06100 1.06264 1.07031 1.07176 1.07856 1.08255 1.09031 1.09274 1.09647 1.10315 1.10393 1.10888 1.11362 1.11946 1.13004 1.13212 1.13841 1.13931 1.14179 1.14763 1.15095 1.15678 1.16479 1.16644 1.16865 1.17224 1.18299 1.18639 1.19010 1.19599 1.20278 1.20621 1.21531 1.22044 1.22325 1.23072 1.23476 1.23706 1.24297 1.25044 1.25336 1.25864 1.26265 1.26708 1.27699 1.28744 1.28873 1.29553 1.30334 1.30506 1.30958 1.31326 1.31856 1.32190 1.33181 1.33311 1.33786 1.34715 1.35242 1.35546 1.36103 1.37471 1.37777 1.37966 1.38773 1.39224 1.39657 1.40196 1.40506 1.41138 1.41377 1.42445 1.42736 1.43690 1.44103 1.45481 1.45762 1.46025 1.46539 1.47136 1.47446 1.47925 1.48715 1.48872 1.50019 1.50675 1.51446 1.52076 1.53076 1.53234 1.53934 1.54419 1.54656 1.55060 1.55507 1.56287 1.57199 1.57454 1.58060 1.58222 1.58856 1.59629 1.61195 1.61457 1.63290 1.63864 1.64090 1.64596 1.65098 1.66859 1.67541 1.68041 1.68866 1.69546 1.69720 1.71721 1.72303 1.72827 1.73925 1.74634 1.75262 1.75922 1.76406 1.78148 1.79765 1.80024 1.80421 1.83072 1.84062 1.85230 1.85659 1.87547 1.88241 1.88953 1.90274 1.91340 1.93512 1.93914 1.94446 1.96110 1.96845 1.98211 1.98410 1.99753 2.02764 2.03062 2.04003 2.05377 2.05725 2.06754 2.07670 2.09832 2.11321 2.12563 2.13745 2.14961 2.15753 2.16025 2.17177 2.17974 2.18812 2.19627 2.20519 2.21119 2.22117 2.22652 2.23955 2.25934 2.27186 2.29463 2.30025 2.31534 2.33490 2.33956 2.34978 2.35936 2.37321 2.40904 2.51618 2.56705 2.59844 2.68049 2.68821 2.69692 2.70861 2.72516 2.73786 2.75389 2.75683 2.76280 2.76626 2.77623 2.78629 2.78890 2.79875 2.81247 2.82097 2.82661 2.83252 2.85256 2.85359 2.87079 2.87804 2.88994 2.91483 2.91943 2.92435 2.95802 2.96301 3.00034 3.01641 3.02902 3.04469 3.08155 3.10370 3.12129 3.14496 3.14633 3.15832 3.16447 3.17311 3.18144 3.18777 3.19830 3.20499 3.22152 3.23066 3.23558 3.23817 3.25970 3.26211 3.26989 3.27835 3.28258 3.29634 3.30528 3.31797 3.32462 3.32656 3.32791 3.34332 3.35386 3.35827 3.35903 3.36838 3.37479 3.38687 3.39495 3.39706 3.40364 3.40840 3.41019 3.41716 3.42158 3.42726 3.43085 3.43334 3.43981 3.44256 3.44551 3.45380 3.45933 3.46315 3.46957 3.47341 3.48445 3.49436 3.49804 3.50525 3.50967 3.51445 3.52473 3.52796 3.53365 3.54745 3.54963 3.55250 3.56111 3.56636 3.57121 3.58445 3.58572 3.60073 3.60839 3.61552 3.61969 3.64686 3.66490 3.66670 3.67593 3.68131 3.78693 3.80354 3.81078 3.81758 3.82371 3.84150 3.88903 3.91357 3.93377 3.93919 3.94774 3.96754 3.99493 4.00170 4.00445 4.02127 4.03023 4.03568 4.04380 4.05190 4.06410 4.07850 4.08003 4.08178 4.09546 4.10604 4.11461 4.12237 4.13321 4.13833 4.14522 4.15901 4.16670 4.17251 4.17864 4.18809 4.20398 4.20768 4.22430 4.22934 4.23967 4.25409 4.26267 4.26917 4.28051 4.30436 4.30883 4.31161 4.32322 4.33405 4.34747 4.35125 4.35554 4.35791 4.37083 4.39225 4.40480 4.41682 4.42583 4.42973 4.45555 4.47546 4.60792 4.61205 4.62451 4.62967 4.64144 4.65029 4.66793 4.68023 4.69171 4.69733 4.70027 4.70539 4.72053 4.72555 4.73644 4.74476 4.75189 4.76043 4.76575 4.77259 4.78322 4.80203 4.80779 4.82046 4.82610 4.83933 4.84624 4.85714 4.86536 4.86867 4.87611 4.88984 4.89911 4.90813 4.91106 4.92091 4.92873 4.93763 4.95396 4.96924 4.97508 5.00696 5.01204 5.01830 5.03524 5.06399 5.06650 5.07214 5.09096 5.09605 5.10085 5.10945 5.12218 5.12511 5.12814 5.13295 5.13647 5.14172 5.14584 5.15980 5.16343 5.16945 5.17663 5.17835 5.18963 5.19372 5.20114 5.20709 5.21416 5.21945 5.22729 5.23420 5.23732 5.24220 5.24911 5.25706 5.26339 5.26547 5.27601 5.28070 5.28714 5.28926 5.29847 5.30432 5.31420 5.31478 5.32367 5.32730 5.33075 5.34217 5.34813 5.35206 5.36338 5.36640 5.37495 5.37645 5.38669 5.39716 5.40273 5.40364 5.41683 5.42045 5.42283 5.42513 5.43084 5.44359 5.45232 5.45771 5.46631 5.46898 5.47883 5.48369 5.48638 5.49365 5.49640 5.50598 5.50967 5.51370 5.51917 5.52984 5.53543 5.54511 5.55146 5.55733 5.56595 5.57671 5.57881 5.58450 5.58699 5.58985 5.59503 5.60075 5.60835 5.61050 5.61683 5.62075 5.62664 5.63703 5.64463 5.65126 5.66468 5.67423 5.67883 5.68487 5.69445 5.70232 5.70627 5.72390 5.73449 5.74740 5.75196 5.76042 5.76565 5.77304 5.78466 5.79201 5.79902 5.81661 5.83234 5.83678 5.85505 5.86094 5.87039 5.89921 5.90300 5.90963 5.92644 5.94844 5.96573 6.17143 6.47915 6.56113 6.56573 6.58745 6.62456 6.63146 6.64174 6.64503 6.66324 6.68021 6.69199 6.69878 6.70871 6.74278 6.75026 6.76417 6.81578 6.84306 6.87303 6.90229 6.92195 6.92907 6.95771 6.97595 6.98602 6.98764 6.99160 6.99856 7.00296 7.00967 7.01166 7.01922 7.03962 7.04165 7.04596 7.04781 7.05146 7.06181 7.07075 7.08354 7.08913 7.09349 7.10051 7.10528 7.11375 7.12688 7.13329 7.14521 7.15025 7.16638 7.17819 7.24536 7.31989 7.36142 7.40581 7.45080 7.49753 7.66293 8.05396 8.08036 14.33892 14.35224 14.35987 14.36284 14.36650 14.37016 14.37576 14.37961 14.38224 14.38721 14.39228 14.39422 14.39894 14.40096 14.40587 14.40722 14.41234 14.41606 14.41826 14.42042 14.42124 14.42527 14.43096 14.43490 14.43944 14.44342 14.44485 14.44634 14.45062 14.45253 14.45655 14.46179 14.46789 14.47479 14.47763 14.48498 14.48977 14.49319 14.50286 14.50654 14.51871 14.52822 14.54007 14.54446 14.57881 14.63514 14.65484 14.65779 14.66038 14.66802 14.66925 14.67619 14.67852 14.68450 14.69115 14.69461 14.69813 14.72012 14.72599 14.81349 14.86884 14.97337 15.02278 15.02396 15.03759 15.04767 15.06104 15.07256 15.07605 15.07961 15.08343 15.09415 15.09893 15.10314 15.13016 16.06186 19.35003 19.35336 19.37546 19.38381 19.39926 19.40658 19.43924 19.44820 19.46541 19.50308 19.51964 19.55434 19.59133 19.63101 19.66911 49.99754 50.00863 50.01877 50.02119 50.03271 50.03419 50.04929 50.05446 50.06357 50.06757 50.07354 50.07766 50.09644 50.11602 50.17736 66.98949 67.06247 67.08418 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 1.038309 -0.442374 -0.243511 -0.375833 -1.052895 0.272101 0.469149 -0.664276 0.319061 -0.898311 0.582077 0.354383 0.652691 -0.789222 0.512115 -0.827733 0.354559 -0.565645 0.262214 0.281875 -0.716847 0.430788 0.273988 -0.735393 0.363453 0.358391 -0.784886 0.366222 0.422383 -0.600418 0.266218 0.310448 -0.709205 0.312309 0.380385 -0.540589 0.248520 0.305981 -0.699580 0.436373 0.275239 -0.728206 0.456268 0.275205 -0.649961 0.275900 0.274509 0.346268 0.547509 -0.00000 2.9366 -2.0145 -1.6017 3.9048 -118.9038 -105.8287 -138.3193 1.6779 3.4672 4.2690 2.1135 15.1885 -17.3020 1.6779 3.4672 4.2690 163.2269 -43.5797 -26.3272 -54.8202 69.9415 -4.8735 3.9143 -45.4577 -4.8644 -27.2524 -3884.1220 -2284.7465 -2463.0503 50.2782 -73.8041 -99.5458 99.5998 96.0548 14.2670 -1058.1403 -993.8415 -807.3635 37.8802 18.7183 23.6262 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9449303 RMSD=7.117e-09 Dipole=-0.4443485,1.38611,-0.4912826 Quadrupole=-12.9332763,1.2229792,11.7102971,3.1577124,0.7874308,-1.5697924 PG=C01 [X(B1F3H30O15)] 0 0.734051946 1.0435369868 -1.4387741663 0 2.0421421603 1.4258610505 -1.0517571833 0 0.0958635748 0.3886269165 -0.3667659119 0 -0.0005584231 2.2505945485 -1.719592852 0 0.7444914051 0.1506468159 -2.5788088606 0 0.1312720532 -3.2493645481 3.6528238237 0 -1.8103241752 -2.1906398433 -0.2156189674 0 1.6673971656 -2.294307459 -1.4553693196 0 1.2807921024 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