Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OBF3OH CONF55 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 91 91 592 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(BF3H29O15)] C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 307.7972096 -1 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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3558,.9271,-1.4965;1.0269,.1486,-2.4701;.9388,2.2029,-1.4513;-.9872,1.0887,-1.9423;.4229,.3279,-.1924;-3.6875,2.0513,-.0904;3.4354,-1.7082,.0514;-.1004,-2.9826,-2.4819;.4128,-2.3433,-2.9863;.8251,2.7066,3.0195;.0379,2.3558,2.5535;.1997,-2.8474,-1.5553;.7379,2.356,3.9116;-3.0058,2.7296,.1123;-2.4517,2.747,-.6749;3.1558,-2.1937,.8604;3.0464,-1.4991,1.5193;-.252,-.5991,3.5198;.6526,-.4998,3.2018;-.7397,.0788,3.0243;-2.3883,-1.5272,-2.1339;-1.5903,-2.0816,-2.2855;-2.0801,-.6259,-2.2867;3.7762,-.7867,-1.4032;2.9084,-.7233,-1.8177;3.9234,.113,-1.0396;-1.2311,1.3977,1.694;-1.9164,1.9015,1.1981;-.6487,1.0189,.9994;.5706,-2.3607,.0443;1.495,-2.3956,.3815;-.0253,-2.5947,.7954;-2.9526,-1.1637,.4831;-2.3729,-.4425,.7576;-2.6794,-1.3623,-.4459;2.4186,.8117,1.7573;1.7631,.5615,1.0796;1.9602,1.5152,2.263;-1.1718,-2.7842,2.0594;-1.908,-2.3714,1.5755;-.8468,-2.0654,2.6393;4.0066,1.7288,-.2835;3.3556,2.2003,-.8136;3.5073,1.4766,.5232;-4.8096,.7478,-.4496;-4.278,.0171,-.0805;.3797,-.6569,-.1766;-4.7037,.6529,-1.4019; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521621/Gau-310207.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521621/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF55/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OBF3OH CONF55 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 30 30 30 32 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 27 22 23 35 25 26 42 28 29 31 32 47 39 34 35 46 37 38 44 40 41 43 44 46 48 1.4157 1.4034 1.4243 1.4367 1.7454 1.8625 0.9858 0.9828 1.757 0.9841 1.7553 0.9625 0.9833 1.7521 0.9798 0.9625 1.8111 1.8075 1.7127 0.9629 1.7469 0.9636 1.7402 0.9639 0.9711 1.8108 1.9367 0.9835 0.9647 1.7208 0.9638 0.9815 1.7859 0.9845 0.9824 0.9846 0.9869 1.7287 1.7169 0.9652 0.9885 1.8624 0.9755 0.9802 1.7749 0.9729 0.9791 0.9629 0.9816 0.9761 0.9629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 29 29 37 9 9 12 11 11 13 6 6 15 7 7 17 19 19 20 18 22 22 23 7 7 25 11 11 11 20 20 28 12 12 12 31 31 32 34 34 35 37 37 38 32 32 40 26 26 43 6 6 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 20 21 21 21 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 29 37 47 37 47 47 12 22 22 13 38 38 15 28 28 17 31 31 20 41 41 27 23 35 35 25 26 26 20 28 29 28 29 29 31 32 47 32 47 47 35 46 46 38 44 44 40 41 41 43 44 44 46 48 48 108.9696 107.1023 111.8898 107.374 109.301 112.0531 115.2176 126.9547 115.414 85.7438 110.9554 98.3828 103.867 99.8227 94.7731 103.741 93.9762 101.7869 104.0587 103.5085 99.0794 103.809 95.8647 99.4079 103.3623 103.3754 98.7585 162.4336 104.0666 110.0299 96.8919 102.4836 101.7342 103.5379 81.7305 117.1867 97.1416 150.586 94.1676 104.7048 120.8725 120.8419 97.8663 107.3299 100.5049 105.3214 104.5614 92.2781 92.2756 103.1946 91.446 112.1357 95.2967 97.6667 103.5468 100.2817 95.2691 103.554 97.4828 101.8318 103.9036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 14 16 10 8 8 24 14 5 16 30 21 5 10 18 36 33 5 14 16 10 8 8 24 14 5 16 30 21 5 10 18 36 33 5 6 7 11 12 22 26 28 29 31 32 35 37 38 41 44 46 47 6 7 11 12 22 26 28 29 31 32 35 37 38 41 44 46 47 45 24 27 30 21 42 27 27 30 39 33 36 36 39 42 45 30 45 24 27 30 21 42 27 27 30 39 33 36 36 39 42 45 30 2 5 3 1 1 1 1 15 3 6 1 7 3 1 1 3 18 2 5 3 1 1 1 1 15 3 6 1 7 3 1 1 3 18 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.3011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.6437 178.2772 171.5726 175.9705 174.7831 171.7987 181.8756 170.5013 171.8191 180.6425 187.4355 172.755 172.7427 170.0779 167.5999 175.1623 177.7031 181.1744 168.0611 174.754 181.6133 175.7916 180.5712 180.4735 179.0308 181.1491 170.522 176.9832 188.7764 181.7925 186.0493 179.5837 189.8373 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 2 2 2 3 3 3 4 4 4 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 9 9 12 12 9 9 9 22 22 22 13 13 13 38 38 38 11 11 13 13 6 6 6 15 15 15 15 15 28 28 17 17 31 31 7 7 7 17 17 17 19 41 19 19 20 20 18 18 18 22 22 23 23 7 7 25 25 12 12 31 31 47 47 34 34 35 35 37 37 38 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 21 21 21 21 24 24 24 24 30 30 30 30 30 30 33 33 33 33 36 36 36 36 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 21 21 21 21 30 30 30 30 30 30 27 27 27 27 27 27 36 36 36 36 27 27 27 27 27 27 45 45 45 45 24 24 24 24 30 30 30 30 30 30 20 20 39 39 39 39 27 27 27 33 33 33 33 42 42 42 42 39 39 39 39 39 39 45 45 45 45 42 42 42 42 29 37 47 29 37 47 29 37 47 11 20 28 11 20 28 11 20 28 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 23 35 23 35 31 32 47 31 32 47 20 28 29 20 28 29 37 44 37 44 11 20 29 11 20 29 46 48 46 48 25 26 25 26 12 32 47 12 32 47 27 27 32 40 32 40 11 28 29 34 46 34 46 43 44 43 44 40 41 40 41 40 41 6 48 6 48 26 43 26 43 -167.4782 87.9474 -36.0693 71.7313 -32.8431 -156.8597 -47.1659 -151.7404 84.243 -102.5878 175.3954 18.0745 26.3904 -55.6264 147.0527 123.5184 41.5016 -115.8193 -12.0892 111.1902 -138.6729 126.8634 -109.8572 0.2797 -147.1331 -23.8537 86.2832 94.3143 -18.2494 -22.5876 -135.1512 -132.8205 114.6158 -19.9474 -121.5594 84.7265 -16.8855 -59.898 156.7171 45.8632 -159.7908 56.8244 -54.0296 -31.1201 125.3253 -124.4639 70.382 -133.1726 -22.9619 14.6232 108.9622 118.7389 -146.9221 -168.8826 -32.6128 87.6558 84.9982 -138.732 -18.4634 89.1431 -16.436 -13.0357 -118.6147 -96.2013 10.1417 4.0953 110.4384 46.5346 -163.8934 -55.4463 150.9636 -59.4644 48.9826 18.2234 -87.8679 -22.6404 -118.8638 82.6705 -13.5529 -72.8584 154.1184 23.7666 82.1712 173.6489 -25.6777 65.7999 -124.8021 -20.4639 -20.0939 84.2443 -51.481 -155.4744 159.5556 55.5622 54.2314 -49.762 5.0855 107.3003 -99.4711 2.7438 -56.0366 44.2672 -159.4434 -59.1396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 592 A 916 611 2103.6643722900 48 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= 592 RedAO= T EigKep= 7.42D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 44 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00140 0.00236 0.00256 0.00273 0.00286 0.00317 0.00357 0.00387 0.00396 0.00452 0.00474 0.00503 0.00601 0.00671 0.00773 0.00861 0.00991 0.01056 0.01077 0.01243 0.01273 0.01450 0.01552 0.01620 0.01923 0.02134 0.02177 0.02387 0.02512 0.02557 0.03034 0.03078 0.03322 0.03444 0.03733 0.03846 0.04179 0.04191 0.04379 0.04449 0.04633 0.04738 0.04961 0.05032 0.05253 0.05323 0.05556 0.05602 0.05646 0.05673 0.05708 0.05859 0.05939 0.06052 0.06112 0.06179 0.06237 0.06365 0.06408 0.06455 0.06515 0.06561 0.06634 0.06693 0.06798 0.06851 0.06908 0.07000 0.07055 0.07224 0.07270 0.07350 0.07456 0.07679 0.07728 0.07864 0.07977 0.08235 0.08360 0.08408 0.08569 0.08715 0.08856 0.09122 0.09356 0.09657 0.09841 0.10233 0.10272 0.10799 0.11125 0.11840 0.12092 0.12433 0.13621 0.14381 0.16068 0.21061 0.24606 0.25801 0.27530 0.28688 0.32252 0.36039 0.41944 0.42502 0.43299 0.44505 0.45821 0.47559 0.48493 0.49041 0.49286 0.49764 0.49905 0.50061 0.50235 0.50387 0.50791 0.50985 0.51120 0.51699 0.52219 0.52828 0.53462 0.54043 0.54315 0.54584 0.54738 0.54847 0.54919 0.54952 0.54986 0.55197 0.56584 0.59408 0.78356 -2.31894568e-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 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 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0.54970 -2.86755 -1.22721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.001757 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.153577e-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 1 1 1 1 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 30 30 30 32 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 27 22 23 35 25 26 42 28 29 31 32 47 39 34 35 46 37 38 44 40 41 43 44 46 48 1.4351 1.4185 1.4444 1.4271 1.7521 1.7717 0.9826 0.9815 1.8202 0.9833 1.814 0.9692 0.9812 1.8465 0.9815 0.9653 1.8535 1.8426 1.7684 0.9698 1.852 0.9711 1.8071 0.9738 0.9709 1.8295 2.0486 0.9811 0.9703 1.7854 0.9699 0.9816 1.8403 0.9818 0.9856 0.9826 0.984 1.8091 1.7834 0.9781 0.9855 1.8573 0.984 0.9808 1.8797 0.979 0.9808 0.9706 0.979 0.9805 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 29 29 37 9 9 12 11 11 13 6 6 15 7 7 17 19 19 20 18 22 22 23 7 7 25 11 11 11 20 20 28 12 12 12 31 31 32 34 34 35 37 37 38 32 32 40 26 26 43 6 6 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 20 21 21 21 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 29 37 47 37 47 47 12 22 22 13 38 38 15 28 28 17 31 31 20 41 41 27 23 35 35 25 26 26 20 28 29 28 29 29 31 32 47 32 47 47 35 46 46 38 44 44 40 41 41 43 44 44 46 48 48 108.5951 106.5789 112.1633 106.7621 110.2593 112.2371 116.5733 124.374 115.6355 81.5202 111.0053 102.7145 102.8455 94.6856 92.8705 104.9 91.7449 108.0116 104.8944 97.0703 92.2531 103.6353 94.6095 99.9585 103.0247 111.0235 96.1859 154.2301 103.03 113.6739 98.7977 105.2901 95.3563 103.2175 74.5984 107.6291 97.3495 163.7523 92.2072 103.2998 126.2503 125.7321 83.332 106.8278 94.9646 104.3102 104.7731 93.7372 89.1048 103.7758 86.7898 104.1743 96.6412 93.8808 103.2708 93.9703 95.6925 102.6753 96.0933 109.1412 104.8158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 16 10 8 8 24 14 5 16 30 21 5 10 18 36 33 5 14 16 10 8 8 24 14 5 16 30 21 5 10 18 36 33 6 7 11 12 22 26 28 29 31 32 35 37 38 41 44 46 47 6 7 11 12 22 26 28 29 31 32 35 37 38 41 44 46 45 24 27 30 21 42 27 27 30 39 33 36 36 39 42 45 30 45 24 27 30 21 42 27 27 30 39 33 36 36 39 42 45 2 5 3 1 1 1 1 15 3 6 1 7 3 1 1 3 18 2 5 3 1 1 1 1 15 3 6 1 7 3 1 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.7689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.1878 171.3683 168.5112 168.677 170.2075 163.9781 180.2895 168.4698 173.1481 182.0496 180.5762 170.5791 170.6516 161.6728 167.9188 168.7923 170.5537 178.3999 171.6462 175.806 179.1525 174.0934 189.0344 178.8627 178.5438 183.0643 168.8721 183.3815 193.2038 184.8941 180.9125 182.07 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 2 2 2 3 3 3 4 4 4 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 9 9 12 12 9 9 9 22 22 22 13 13 13 38 38 38 11 11 13 13 6 6 6 15 15 15 15 15 28 28 17 17 31 31 7 7 7 17 17 17 19 41 19 19 20 20 18 18 18 22 22 23 23 7 7 25 25 12 12 31 31 47 47 34 34 35 35 37 37 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 21 21 21 21 24 24 24 24 30 30 30 30 30 30 33 33 33 33 36 36 36 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 21 21 21 21 30 30 30 30 30 30 27 27 27 27 27 27 36 36 36 36 27 27 27 27 27 27 45 45 45 45 24 24 24 24 30 30 30 30 30 30 20 20 39 39 39 39 27 27 27 33 33 33 33 42 42 42 42 39 39 39 39 39 39 45 45 45 45 42 42 42 29 37 47 29 37 47 29 37 47 11 20 28 11 20 28 11 20 28 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 23 35 23 35 31 32 47 31 32 47 20 28 29 20 28 29 37 44 37 44 11 20 29 11 20 29 46 48 46 48 25 26 25 26 12 32 47 12 32 47 27 27 32 40 32 40 11 28 29 34 46 34 46 43 44 43 44 40 41 40 41 40 41 6 48 6 48 26 43 26 -163.3807 98.4334 -30.1781 75.4627 -22.7232 -151.3347 -43.4206 -141.6065 89.782 -97.555 -172.2645 12.8155 26.8753 -47.8342 137.2459 127.4005 52.691 -122.229 -16.9864 109.2722 -143.3436 125.814 -107.9274 -0.5432 -152.1629 -25.9043 81.4798 86.4488 -17.8868 -29.7462 -134.0817 -139.4285 116.2359 -7.0335 -109.2883 95.8654 -6.3894 -54.3742 133.4479 33.581 -148.7946 39.0276 -60.8393 -43.636 119.6329 -134.9505 63.4537 -133.2774 -27.8608 30.2223 118.0951 134.754 -137.3733 -152.8471 -6.6619 107.9129 102.5516 -111.2631 3.3117 63.1613 -44.3611 -29.6371 -137.1594 -86.1202 18.6151 14.5521 119.2874 22.0097 -163.1223 -58.6122 126.0113 -59.1206 45.3894 31.6823 -81.6119 -9.4544 -106.2836 95.595 -1.2342 -90.46 169.3164 6.5572 90.2917 -177.7572 -18.6601 73.2909 -116.1601 -13.3684 -10.4563 92.3355 -42.1443 -145.6859 144.769 41.2274 46.4345 -57.107 29.602 139.0389 -75.1705 34.2664 -62.4906 31.5062 -164.3038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0595034361 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3558,.9271,-1.4965;1.0269,.1486,-2.4701;.9388,2.2029,-1.4513;-.9872,1.0887,-1.9423;.4229,.3279,-.1924;-3.6875,2.0513,-.0904;3.4354,-1.7082,.0514;-.1004,-2.9826,-2.4819;.4128,-2.3433,-2.9863;.8251,2.7066,3.0195;.0379,2.3558,2.5535;.1997,-2.8474,-1.5553;.7379,2.356,3.9116;-3.0058,2.7296,.1123;-2.4517,2.747,-.6749;3.1558,-2.1937,.8604;3.0464,-1.4991,1.5193;-.252,-.5991,3.5197;.6526,-.4998,3.2018;-.7397,.0788,3.0243;-2.3883,-1.5272,-2.1339;-1.5903,-2.0816,-2.2855;-2.0801,-.6259,-2.2867;3.7762,-.7867,-1.4032;2.9084,-.7233,-1.8177;3.9234,.113,-1.0396;-1.2311,1.3977,1.694;-1.9164,1.9015,1.1981;-.6487,1.0189,.9994;.5706,-2.3607,.0443;1.495,-2.3956,.3815;-.0253,-2.5946,.7954;-2.9526,-1.1637,.4831;-2.3729,-.4425,.7576;-2.6794,-1.3623,-.4459;2.4186,.8117,1.7573;1.7631,.5615,1.0796;1.9602,1.5152,2.263;-1.1718,-2.7842,2.0594;-1.908,-2.3714,1.5755;-.8468,-2.0654,2.6393;4.0066,1.7288,-.2835;3.3556,2.2003,-.8136;3.5073,1.4766,.5232;-4.8096,.7478,-.4496;-4.278,.0171,-.0805;.3797,-.6568,-.1765;-4.7037,.6529,-1.4019; 0.000000 1.415718 0.000000 1.403449 2.294705 0.000000 1.424331 2.284506 2.278642 0.000000 1.436671 2.363232 2.316590 2.372629 0.000000 4.425968 5.613222 4.824712 3.412834 4.458188 0.000000 4.338682 3.950538 4.877243 5.599744 3.644225 8.055369 0.000000 4.057664 3.327989 5.388077 4.201539 4.058954 6.627655 4.532561 0.000000 3.594150 2.617854 4.827056 3.850773 3.865356 6.671608 4.332082 0.962535 0.000000 4.876573 6.059680 4.500534 5.524669 4.017017 5.519513 5.925639 7.968022 7.857522 0.000000 4.306305 5.575475 4.107723 4.782096 3.435156 4.578356 5.858236 7.339779 7.273946 0.979827 0.000000 3.778152 3.239951 5.105154 4.129348 3.462653 6.422865 3.788028 0.983337 1.532030 7.222697 6.631848 0.000000 5.606675 6.758839 5.368854 6.233000 4.588581 5.974366 6.220494 8.371375 8.352781 0.962507 1.527911 7.566494 0.000000 4.139838 5.439985 4.275843 3.314973 4.197275 0.982832 7.822220 6.913819 6.857324 4.809199 3.919568 6.645291 5.346899 0.000000 3.445187 4.698387 3.520587 2.549701 3.787859 1.533894 7.418480 6.451499 6.281621 4.938397 4.095526 6.253191 5.600194 0.962866 0.000000 4.809746 4.594675 5.439564 5.982798 3.864663 8.108876 0.984073 4.732500 4.726860 5.840063 5.769325 3.873174 5.987901 7.922364 7.629619 0.000000 4.713794 4.765331 5.193329 5.911787 3.626368 7.780821 1.532834 5.302158 5.286606 4.987230 4.998050 4.401671 5.090547 7.516027 7.285074 0.963594 0.000000 5.278361 6.170337 5.829308 5.763987 3.885228 5.644523 5.182280 6.459409 6.768472 3.512610 3.122358 5.569129 3.141006 5.502236 5.799155 4.607318 3.961209 0.000000 4.919148 5.721141 5.388726 5.628022 3.501255 6.015245 4.373695 6.247893 6.461288 3.216262 2.992097 5.324163 2.943902 5.775651 5.933568 3.823253 3.091908 0.963931 0.000000 4.728319 5.771849 5.230700 5.074295 3.429413 4.720335 5.427958 6.332417 6.581930 3.058432 2.451680 5.515285 2.855841 4.543297 4.871760 5.002127 4.369140 0.971057 1.518145 0.000000 3.736251 3.818992 5.044676 2.973605 3.887552 4.320720 6.222813 2.733795 3.039531 7.403242 6.552435 2.962337 7.835751 4.852525 4.516743 6.336121 6.548415 6.114594 6.226694 5.648335 0.000000 3.669040 3.443472 5.044698 3.245329 3.773521 5.128069 5.554997 1.752138 2.138198 7.543483 6.764366 2.079344 7.969700 5.558889 5.162490 5.695113 6.026128 6.139187 6.135395 5.795250 0.983464 0.000000 2.994949 3.207297 4.220605 2.062184 3.400096 3.817636 6.087613 3.084053 3.107011 6.906645 6.066578 3.266163 7.433128 4.227496 3.756610 6.306899 6.444300 6.087524 6.132507 5.522714 0.964742 1.535947 0.000000 3.826804 3.093817 4.121945 5.147601 3.735370 8.092200 1.755342 4.584080 4.030056 6.361761 6.285310 4.130478 6.881455 7.788259 7.197481 2.736530 3.095297 6.363707 5.571849 6.383183 6.251617 5.590532 5.924730 0.000000 3.056556 2.173925 3.546266 4.298236 3.150329 7.361224 2.177496 3.820835 3.196546 6.285140 6.068601 3.452220 6.856972 7.115198 6.486882 3.065263 3.428764 6.204215 5.507698 6.115341 5.366664 4.722497 5.011449 0.963784 0.000000 3.687688 3.230698 3.666713 5.087361 3.608010 7.910983 2.178378 5.277729 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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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4642,-1.108,-1.3899;1.1607,-2.3113,-1.0343;1.1058,-.5296,-2.515;-.8547,-1.5077,-1.8224;.4191,-.1735,-.3123;-3.6592,.2359,-1.8663;3.4465,-.3984,1.3868;.078,-3.4067,1.4178;.479,-3.3151,.5402;.4316,3.7201,-1.446;-.3111,3.1488,-1.1537;.3351,-2.5711,1.8634;.3097,4.5498,-.9678;-2.9062,.4747,-2.4489;-2.2678,-.2472,-2.3396;3.1926,.2515,2.0797;2.9302,1.0366,1.5721;-.0235,2.9092,1.8676;.8108,2.6068,1.4665;-.6687,2.7807,1.1536;-2.3355,-2.2944,.489;-1.564,-2.7361,.9041;-2.0014,-2.0495,-.3885;3.7669,-1.5322,.0076;2.9073,-1.93,-.2014;3.8592,-.8283,-.6702;-1.4284,1.8381,-.499;-2.0104,1.5486,-1.2349;-.7582,1.1175,-.4431;.6824,-.9055,2.3456;1.5691,-.4835,2.38;.0605,-.2997,2.8086;-2.9585,.2483,1.3673;-2.452,.8458,.7817;-2.6532,-.6574,1.1269;2.0978,1.9869,.0071;1.5202,1.2031,-.1353;1.6619,2.6957,-.5121;-1.13,.8709,3.4356;-1.8592,.6261,2.8301;-.7125,1.6368,2.9872;3.6858,.5711,-1.8527;2.9043,.1947,-2.2882;3.293,1.1947,-1.2083;-4.9518,-.0292,-.6125;-4.3624,.0624,.1656;.4147,-.5642,.5892;-5.2116,-.959,-.6174; 0.2482856 0.1883829 0.1796328 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= 603 600 601 601 603 MxSgAt= 48 MxSgA2= 48. 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= 592 RedAO= T EigKep= 9.01D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 603 603 603 603 603 MxSgAt= 48 MxSgA2= 48. 1 -9.50336974e-01 1.05830382e+00 -1.41602159e-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 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 0.000060448 -0.004754735 0.007123037 0.005742740 -0.006839768 -0.005917697 0.005528524 0.009378610 0.000741744 -0.009958303 -0.000243374 -0.002496073 0.000548216 -0.000972353 0.004017137 -0.001662951 -0.000779833 -0.000191386 0.001046466 0.000927534 -0.001797325 -0.001442452 -0.002658385 -0.001423291 0.002217778 0.002279399 -0.002332195 0.001686471 0.002008091 -0.000474672 -0.003123020 -0.001388344 -0.001773835 0.000819890 0.000574846 0.002890845 0.000264796 -0.000230657 0.003463262 -0.000881249 0.002361015 0.001977924 0.002720364 0.000095438 -0.003052469 0.000759558 -0.003101944 0.000336342 -0.000293150 0.003397600 0.003061902 -0.000909910 -0.002216947 0.001891682 0.003924705 0.000568824 -0.000663442 -0.002210729 0.003387891 -0.002261415 -0.002944437 -0.001550178 -0.000164051 0.000834243 -0.001312585 -0.000420934 0.002205750 0.005114269 -0.000247447 0.002514238 -0.002255842 -0.000136929 -0.005145004 0.000779936 -0.002582054 0.000811774 0.002004670 0.000812091 -0.000385708 -0.000938167 0.003454870 -0.000073614 0.000201082 0.000343300 0.002105542 -0.001353819 -0.003113167 -0.000565502 -0.001360891 -0.000977366 -0.000207047 -0.000224665 0.000256285 0.000609670 -0.000418027 -0.000107037 -0.001788475 -0.001795039 0.001261083 0.002510791 0.003306823 0.002123997 -0.000297949 -0.000387715 -0.000611131 0.002753501 -0.001914427 0.001363222 -0.003545931 -0.000667451 -0.003329627 -0.000150313 0.000627577 0.000709149 -0.000384364 -0.003178201 0.001296180 -0.003013362 0.001281532 -0.002180905 0.000718214 0.001436886 0.001853308 0.003456843 -0.000277753 -0.000384659 -0.002872197 0.002294104 -0.002745863 -0.001291639 -0.000752070 0.002910763 -0.002248818 0.001660910 0.001202763 0.002157020 -0.003202514 0.001591720 0.000126908 0.001290111 -0.001967666 -0.000728327 -0.000201465 -0.003329971 0.009958303 0.002544119 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.49765557412 -1471.49765594392 -0.000000369808 -1471.49765593934 0.000000004587 -1471.49765595123 -0.000000011898 -1471.49765595111 0.000000000121 -1471.49765595 5 1.466663671594e+03 -7.778717590950e+03 2.702018486389e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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) PT83519.200S Tue Nov 5 23:56:44 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 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 1.020563 -0.483652 -0.450519 -0.456204 -1.041600 0.431051 0.385956 -0.687594 0.298839 -0.714606 0.414944 0.396943 0.304222 -0.736343 0.309953 -0.703313 0.311429 -0.614373 0.288871 0.345331 -0.744573 0.421380 0.302276 -0.695931 0.309933 0.386996 -0.884760 0.466349 0.380281 -1.015030 0.478049 0.472490 -0.743035 0.321498 0.416940 -0.844550 0.406205 0.426479 -0.793274 0.379840 0.396866 -0.706921 0.305188 0.408013 -0.694714 0.383756 0.534809 0.305543 -1.00000 -24.64950 -24.64727 -24.64449 -19.12482 -19.12419 -19.12339 -19.12086 -19.11961 -19.11938 -19.11920 -19.11863 -19.11849 -19.11758 -19.11687 -19.11663 -19.11581 -19.11243 -19.11232 -6.85668 -1.19981 -1.15796 -1.15517 -1.02812 -1.02140 -1.01817 -1.01607 -1.01312 -1.01149 -1.00850 -1.00701 -1.00649 -1.00352 -1.00000 -0.99673 -0.99506 -0.98958 -0.98662 -0.57942 -0.54232 -0.53785 -0.53643 -0.53304 -0.53166 -0.52976 -0.52754 -0.52684 -0.52534 -0.52429 -0.52338 -0.52139 -0.51770 -0.51708 -0.51326 -0.50014 -0.49572 -0.44713 -0.43179 -0.42804 -0.42567 -0.42076 -0.41810 -0.41515 -0.41067 -0.41027 -0.40537 -0.40071 -0.40030 -0.39645 -0.39266 -0.39122 -0.38971 -0.38455 -0.37854 -0.37471 -0.37087 -0.35260 -0.32679 -0.32556 -0.32427 -0.32382 -0.32228 -0.32028 -0.31974 -0.31895 -0.31794 -0.31757 -0.31560 -0.31511 -0.31407 -0.31373 -0.31156 -0.00491 0.01951 0.02262 0.02753 0.05230 0.05733 0.06277 0.06741 0.07143 0.08761 0.09706 0.10130 0.10681 0.10992 0.11313 0.11587 0.11799 0.13023 0.13741 0.14158 0.14541 0.14609 0.14850 0.15164 0.15630 0.15998 0.16462 0.16579 0.17173 0.17652 0.17851 0.18005 0.18456 0.18893 0.19038 0.19610 0.19724 0.19984 0.20774 0.20848 0.21237 0.21634 0.22041 0.22230 0.22530 0.23200 0.23250 0.23785 0.24155 0.24269 0.24681 0.24737 0.24976 0.25342 0.25629 0.25911 0.26078 0.26255 0.26362 0.26829 0.26951 0.27087 0.27209 0.27526 0.28022 0.28080 0.28268 0.28458 0.29035 0.29372 0.29509 0.29850 0.30317 0.31015 0.31112 0.32724 0.33606 0.34265 0.34553 0.35264 0.35757 0.36490 0.36824 0.37815 0.38588 0.39408 0.41444 0.41943 0.42491 0.43397 0.44880 0.45778 0.45988 0.46686 0.47037 0.48106 0.49152 0.49615 0.49871 0.50210 0.51262 0.52197 0.52304 0.52666 0.52877 0.53264 0.54009 0.54316 0.54534 0.55865 0.56112 0.56631 0.57283 0.57795 0.58353 0.58533 0.59110 0.60269 0.60750 0.60924 0.61609 0.61885 0.62554 0.63466 0.63714 0.64417 0.65491 0.66093 0.66930 0.67705 0.68202 0.68678 0.68975 0.69612 0.70790 0.72010 0.72411 0.73552 0.75434 0.77294 0.79430 0.83210 0.94696 0.94948 0.96196 0.96473 0.97523 0.97874 0.98259 0.98773 0.99779 1.00234 1.00622 1.01197 1.02000 1.02435 1.02901 1.02973 1.03562 1.03989 1.04870 1.05238 1.05959 1.06457 1.07197 1.07693 1.08440 1.08740 1.09226 1.09728 1.09895 1.10262 1.11210 1.11559 1.11810 1.12678 1.13368 1.13873 1.14605 1.14991 1.15695 1.17234 1.18883 1.19585 1.21319 1.22012 1.23160 1.24333 1.24831 1.25874 1.26755 1.28057 1.28764 1.29298 1.30277 1.30476 1.31550 1.32144 1.32478 1.33379 1.33533 1.33986 1.34637 1.34995 1.37146 1.37694 1.37765 1.37989 1.39181 1.39567 1.39864 1.40318 1.40587 1.40926 1.42062 1.42597 1.43456 1.44025 1.44232 1.44789 1.45340 1.46091 1.46701 1.46804 1.47930 1.48402 1.49219 1.50345 1.51072 1.51356 1.51801 1.52885 1.53377 1.53993 1.54729 1.55423 1.56349 1.56552 1.57798 1.58777 1.59873 1.60345 1.60836 1.61358 1.62279 1.62788 1.63608 1.64502 1.65578 1.65773 1.66905 1.67200 1.67695 1.68383 1.70807 1.71212 1.71997 1.73300 1.74413 1.75329 1.75619 1.76813 1.77317 1.78237 1.78913 1.79170 1.80435 1.81129 1.81801 1.83543 1.86393 1.87333 1.89039 1.95893 2.03772 2.04145 2.08598 2.11067 2.15263 2.16187 2.17211 2.18094 2.20973 2.21524 2.22292 2.23556 2.26573 2.26754 2.28065 2.28818 2.31000 2.31175 2.32443 2.33163 2.34700 2.35401 2.36328 2.36701 2.37892 2.39840 2.40971 2.42011 2.43339 2.45187 2.45912 2.46917 2.48610 2.50078 2.57180 2.59466 2.61349 2.65259 2.66812 2.68116 2.68924 2.70229 2.71425 2.71590 2.72399 2.73389 2.73855 2.74813 2.75143 2.76218 2.76375 2.77210 2.77503 2.78995 2.79754 2.80570 2.82296 2.84473 2.85319 2.86971 2.87606 2.89619 2.95918 2.97473 3.07784 3.08383 3.09269 3.09521 3.09822 3.10234 3.11025 3.11332 3.11640 3.12730 3.12833 3.13628 3.13666 3.14404 3.14510 3.14816 3.14991 3.15166 3.15382 3.15867 3.16628 3.17069 3.17653 3.18211 3.18357 3.18970 3.20459 3.21080 3.21740 3.23503 3.24576 3.31038 3.31681 3.32442 3.32939 3.34517 3.35285 3.35986 3.36547 3.37850 3.38427 3.39121 3.39678 3.41081 3.44155 3.59097 3.68439 3.69064 3.70172 3.70602 3.73273 3.73713 3.73895 3.75286 3.76182 3.76297 3.78348 3.79138 3.79653 3.81059 3.81784 3.84331 3.84942 3.86272 3.87021 3.87183 3.88973 3.91839 3.92596 3.93066 3.93188 3.93803 3.93996 3.94528 3.94856 3.94938 3.95539 3.95874 3.96598 3.97504 3.98772 3.99725 4.02814 4.06664 4.10160 4.21561 4.23004 4.39373 4.66528 4.66832 5.02361 5.02978 5.03483 5.03779 5.04616 5.04883 5.05505 5.06342 5.07662 5.08419 5.12454 5.17514 5.19252 5.21903 5.25636 5.36270 5.36803 5.38946 5.40236 5.40916 5.41911 5.43430 5.44274 5.44758 5.47168 5.47676 5.49814 5.51543 5.53732 5.55413 5.64489 5.66329 5.68273 5.68997 5.69368 5.70226 5.71039 5.71786 5.73750 5.74185 5.74699 5.77014 5.77461 5.79768 5.84090 6.37908 6.42047 6.44308 6.44858 6.46038 6.48018 6.55490 6.65975 6.70126 14.59568 49.88480 49.89165 49.91005 49.91621 49.92089 49.92752 49.93307 49.93932 49.94206 49.95415 49.96548 49.97185 49.97612 49.98653 50.01882 66.86349 66.87522 66.87967 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 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 1.083230 -0.471475 -0.464959 -0.451328 -1.037192 0.429625 0.370398 -0.685321 0.300164 -0.726266 0.410291 0.386094 0.313746 -0.756491 0.322659 -0.711227 0.338653 -0.642031 0.330272 0.330902 -0.742516 0.398130 0.308857 -0.687970 0.313885 0.356532 -0.912318 0.444615 0.434438 -0.941172 0.430609 0.447503 -0.826708 0.407368 0.412407 -0.907248 0.447850 0.449048 -0.794486 0.407527 0.376551 -0.696621 0.310387 0.391021 -0.704383 0.384582 0.515938 0.306432 -1.00000 -1.53790456e+00 1.49148470e+00 -5.77607137e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9090 3.7910 -1.4681 5.6398 -189.7745 -150.5462 -187.1565 10.7800 1.3154 6.4744 -13.9488 25.2796 -11.3308 10.7800 1.3154 6.4744 -92.2134 104.6027 -59.0449 -13.4977 -27.5187 8.2885 5.8217 -38.6023 -36.6790 -0.3369 -5383.3945 -2674.0256 -2880.1112 341.1053 -24.8613 -14.0323 106.3049 -12.5083 -0.8938 -1207.6329 -1395.9956 -1018.9724 94.6775 34.3015 32.1553 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.497656 7.57E-9 1.601E-5 -9.9841741,-8.2208536,18.2050278,2.2226493,8.3910722,5.4354781 C01 [X(B1F3H29O15)] -1.4685783 1.1647765 1.1873839 -0.000024710 0.000008225 0.000012971 -0.000006888 -0.000022069 -0.000001465 -0.000007812 -0.000002567 -0.000013135 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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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5354,.8434,-1.5442;1.1815,.0336,-2.5373;1.2411,2.0686,-1.4305;-.7745,1.1636,-2.0618;.4706,.1911,-.2766;-3.5238,1.9903,-.4293;3.4144,-1.6215,.1124;-.0365,-2.5917,-2.6349;.4044,-1.7638,-2.8792;.6426,2.6812,2.9197;-.128,2.2363,2.5052;.2248,-2.7093,-1.6965;.5238,2.5502,3.8687;-2.7399,2.5811,-.4312;-2.1275,2.1807,-1.0679;3.1494,-2.0115,.9753;2.9315,-1.2371,1.5193;.0224,-.67,3.3988;.8642,-.4518,2.9606;-.5949,-.0224,3.0218;-2.3751,-1.1969,-1.9207;-1.6351,-1.7842,-2.1853;-1.9968,-.3092,-2.0218;3.7615,-.7769,-1.455;2.9007,-.6866,-1.8929;3.9028,.1074,-1.0533;-1.3092,1.201,1.542;-1.867,1.8062,1.0066;-.6628,.849,.8864;.5983,-2.5588,.0255;1.4943,-2.4796,.4209;-.0256,-2.7332,.7662;-2.9628,-1.0408,.7728;-2.4148,-.3022,1.1056;-2.6733,-1.1679,-.1606;2.1947,.6082,1.8308;1.6017,.4799,1.0561;1.8019,1.3739,2.3013;-1.2081,-2.8222,2.0982;-1.9173,-2.314,1.6541;-.7501,-2.1442,2.639;3.8204,1.7305,-.1898;3.048,2.0349,-.6926;3.4182,1.3828,.6323;-4.8762,.7944,-.1975;-4.3184,.0764,.1697;.4162,-.7895,-.3054;-5.1618,.4685,-1.0601; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OBF3OH CONF55 water EM64L-G16RevC.01 138 C1[X(BF3H29O15)] 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 0 307.7972096 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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5354,.8434,-1.5442;1.1815,.0336,-2.5373;1.2411,2.0686,-1.4305;-.7745,1.1636,-2.0618;.4706,.1911,-.2766;-3.5238,1.9903,-.4293;3.4144,-1.6215,.1124;-.0365,-2.5917,-2.6349;.4044,-1.7638,-2.8792;.6426,2.6812,2.9197;-.128,2.2363,2.5052;.2248,-2.7093,-1.6965;.5238,2.5502,3.8687;-2.7399,2.5811,-.4312;-2.1275,2.1807,-1.0679;3.1494,-2.0115,.9753;2.9315,-1.2371,1.5193;.0224,-.67,3.3988;.8642,-.4518,2.9606;-.5949,-.0224,3.0218;-2.3751,-1.1969,-1.9207;-1.6351,-1.7842,-2.1853;-1.9968,-.3092,-2.0218;3.7615,-.7769,-1.455;2.9007,-.6866,-1.8929;3.9028,.1074,-1.0533;-1.3092,1.201,1.542;-1.867,1.8062,1.0066;-.6628,.849,.8864;.5983,-2.5588,.0255;1.4943,-2.4796,.4209;-.0256,-2.7332,.7662;-2.9628,-1.0408,.7728;-2.4148,-.3022,1.1056;-2.6733,-1.1679,-.1606;2.1947,.6082,1.8308;1.6017,.4799,1.0561;1.8019,1.3739,2.3013;-1.2081,-2.8222,2.0982;-1.9173,-2.314,1.6541;-.7501,-2.1442,2.639;3.8204,1.7305,-.1898;3.048,2.0349,-.6926;3.4182,1.3828,.6323;-4.8762,.7944,-.1975;-4.3184,.0764,.1697;.4162,-.7895,-.3054;-5.1618,.4685,-1.0601; Optimization 14H2OBF3OH CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF55/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 1 1 1 1 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 30 30 30 32 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 27 22 23 35 25 26 42 28 29 31 32 47 39 34 35 46 37 38 44 40 41 43 44 46 48 1.4351 1.4185 1.4444 1.4271 1.7521 1.7717 0.9826 0.9815 1.8202 0.9833 1.814 0.9692 0.9812 1.8465 0.9815 0.9653 1.8535 1.8426 1.7684 0.9698 1.852 0.9711 1.8071 0.9738 0.9709 1.8295 2.0486 0.9811 0.9703 1.7854 0.9699 0.9816 1.8403 0.9818 0.9856 0.9826 0.984 1.8091 1.7834 0.9781 0.9855 1.8573 0.984 0.9808 1.8797 0.979 0.9808 0.9706 0.979 0.9805 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 29 29 37 9 9 12 11 11 13 6 6 15 7 7 17 19 19 20 18 22 22 23 7 7 25 11 11 11 20 20 28 12 12 12 31 31 32 34 34 35 37 37 38 32 32 40 26 26 43 6 6 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 20 21 21 21 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 29 37 47 37 47 47 12 22 22 13 38 38 15 28 28 17 31 31 20 41 41 27 23 35 35 25 26 26 20 28 29 28 29 29 31 32 47 32 47 47 35 46 46 38 44 44 40 41 41 43 44 44 46 48 48 108.5951 106.5789 112.1633 106.7621 110.2593 112.2371 116.5733 124.374 115.6355 81.5202 111.0053 102.7145 102.8455 94.6856 92.8705 104.9 91.7449 108.0116 104.8944 97.0703 92.2531 103.6353 94.6095 99.9585 103.0247 111.0235 96.1859 154.2301 103.03 113.6739 98.7977 105.2901 95.3563 103.2175 74.5984 107.6291 97.3495 163.7523 92.2072 103.2998 126.2503 125.7321 83.332 106.8278 94.9646 104.3102 104.7731 93.7372 89.1048 103.7758 86.7898 104.1743 96.6412 93.8808 103.2708 93.9703 95.6925 102.6753 96.0933 109.1412 104.8158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 14 16 10 8 8 24 14 5 16 30 21 5 10 18 36 33 5 14 16 10 8 8 24 14 5 16 30 21 5 10 18 36 33 5 6 7 11 12 22 26 28 29 31 32 35 37 38 41 44 46 47 6 7 11 12 22 26 28 29 31 32 35 37 38 41 44 46 47 45 24 27 30 21 42 27 27 30 39 33 36 36 39 42 45 30 45 24 27 30 21 42 27 27 30 39 33 36 36 39 42 45 30 2 5 3 1 1 1 1 15 3 6 1 7 3 1 1 3 18 2 5 3 1 1 1 1 15 3 6 1 7 3 1 1 3 18 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.7689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.1878 171.3683 168.5112 168.677 170.2075 163.9781 180.2895 168.4698 173.1481 182.0496 180.5762 170.5791 170.6516 161.6728 167.9188 168.7923 170.5537 178.3999 171.6462 175.806 179.1525 174.0934 189.0344 178.8627 178.5438 183.0643 168.8721 183.3815 193.2038 184.8941 180.9125 182.07 190.2634 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 2 2 2 3 3 3 4 4 4 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 29 29 47 47 9 9 12 12 9 9 9 22 22 22 13 13 13 38 38 38 11 11 13 13 6 6 6 15 15 15 15 15 28 28 17 17 31 31 7 7 7 17 17 17 19 41 19 19 20 20 18 18 18 22 22 23 23 7 7 25 25 12 12 31 31 47 47 34 34 35 35 37 37 38 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 21 21 21 21 24 24 24 24 30 30 30 30 30 30 33 33 33 33 36 36 36 36 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 21 21 21 21 30 30 30 30 30 30 27 27 27 27 27 27 36 36 36 36 27 27 27 27 27 27 45 45 45 45 24 24 24 24 30 30 30 30 30 30 20 20 39 39 39 39 27 27 27 33 33 33 33 42 42 42 42 39 39 39 39 39 39 45 45 45 45 42 42 42 42 29 37 47 29 37 47 29 37 47 11 20 28 11 20 28 11 20 28 12 31 32 12 31 32 12 31 32 38 44 38 44 38 44 23 35 23 35 31 32 47 31 32 47 20 28 29 20 28 29 37 44 37 44 11 20 29 11 20 29 46 48 46 48 25 26 25 26 12 32 47 12 32 47 27 27 32 40 32 40 11 28 29 34 46 34 46 43 44 43 44 40 41 40 41 40 41 6 48 6 48 26 43 26 43 -163.3807 98.4334 -30.1781 75.4627 -22.7232 -151.3347 -43.4206 -141.6065 89.782 -97.555 -172.2645 12.8155 26.8753 -47.8342 137.2459 127.4005 52.691 -122.229 -16.9864 109.2722 -143.3436 125.814 -107.9274 -0.5432 -152.1629 -25.9043 81.4798 86.4488 -17.8868 -29.7462 -134.0817 -139.4285 116.2359 -7.0335 -109.2883 95.8654 -6.3894 -54.3742 133.4479 33.581 -148.7946 39.0276 -60.8393 -43.636 119.6329 -134.9505 63.4537 -133.2774 -27.8608 30.2223 118.0951 134.754 -137.3733 -152.8471 -6.6619 107.9129 102.5516 -111.2631 3.3117 63.1613 -44.3611 -29.6371 -137.1594 -86.1202 18.6151 14.5521 119.2874 22.0097 -163.1223 -58.6122 126.0113 -59.1206 45.3894 31.6823 -81.6119 -9.4544 -106.2836 95.595 -1.2342 -90.46 169.3164 6.5572 90.2917 -177.7572 -18.6601 73.2909 -116.1601 -13.3684 -10.4563 92.3355 -42.1443 -145.6859 144.769 41.2274 46.4345 -57.107 29.602 139.0389 -75.1705 34.2664 -62.4906 31.5062 -164.3038 -70.3069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00060 0.00095 0.00103 0.00129 0.00151 0.00183 0.00196 0.00218 0.00253 0.00279 0.00307 0.00316 0.00348 0.00368 0.00390 0.00450 0.00454 0.00506 0.00524 0.00567 0.00571 0.00614 0.00647 0.00715 0.00734 0.00757 0.00768 0.00797 0.00825 0.00855 0.00879 0.00898 0.00944 0.00966 0.00977 0.01031 0.01069 0.01094 0.01121 0.01157 0.01182 0.01211 0.01255 0.01266 0.01300 0.01358 0.01387 0.01393 0.01435 0.01453 0.01517 0.01561 0.01595 0.01754 0.01765 0.01828 0.01866 0.01892 0.01972 0.01987 0.02077 0.02094 0.02155 0.02219 0.02280 0.02307 0.02394 0.02491 0.02548 0.02598 0.02667 0.02883 0.03255 0.03471 0.03924 0.04009 0.04078 0.04216 0.04669 0.05074 0.05429 0.05647 0.05745 0.06092 0.06258 0.06340 0.06486 0.06879 0.07063 0.07406 0.07677 0.08091 0.08189 0.08323 0.09013 0.10272 0.11069 0.16357 0.18627 0.19308 0.20842 0.24435 0.27360 0.29045 0.30765 0.36434 0.39379 0.39940 0.41009 0.43485 0.44014 0.44494 0.44720 0.45146 0.45409 0.45524 0.45842 0.46107 0.46190 0.46419 0.46954 0.47215 0.47303 0.47755 0.48026 0.48417 0.49156 0.49444 0.49752 0.49915 0.50003 0.50297 0.50624 0.51450 0.52594 0.52653 0.60814 Angle between quadratic step and forces= 78.89 degrees. 1 2 3 0.00125814 0.00000562 0.00000000 0.00000395 0.00000169 0.00000169 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 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 2.71192 2.68051 2.72954 2.69676 3.31103 3.34799 1.85677 1.85486 3.43960 1.85823 3.42790 1.83160 1.85427 3.48943 1.85486 1.82415 3.50261 3.48198 3.34178 1.83275 3.49968 1.83506 3.41501 1.84022 1.83474 3.45726 3.87132 1.85406 1.83363 3.37398 1.83291 1.85495 3.47762 1.85540 1.86259 1.85685 1.85946 3.41871 3.37021 1.84826 1.86236 3.50980 1.85950 1.85352 3.55207 1.85003 1.85348 1.83417 1.85002 1.85286 1.82433 1.89534 1.86015 1.95762 1.86335 1.92439 1.95891 2.03459 2.17074 2.01822 1.42280 1.93741 1.79271 1.79499 1.65258 1.62090 1.83085 1.60125 1.88516 1.83075 1.69420 1.61012 1.80878 1.65125 1.74461 1.79812 1.93772 1.67876 2.69182 1.79821 1.98398 1.72434 1.83766 1.66428 1.80149 1.30199 1.87848 1.69907 2.85802 1.60932 1.80292 2.20348 2.19444 1.45442 1.86450 1.65744 1.82056 1.82864 1.63602 1.55517 1.81123 1.51477 1.81818 1.68671 1.63853 1.80242 1.64009 1.67015 1.79202 1.67714 1.90487 1.82938 3.12011 3.04015 2.99094 2.94108 2.94397 2.97068 2.86196 3.14665 2.94035 3.02200 3.17737 3.15165 2.97717 2.97843 2.82172 2.93074 2.94598 2.97672 3.11367 2.99579 3.06839 3.12680 3.03850 3.29927 3.12174 3.11618 3.19508 2.94737 3.20061 3.37204 3.22701 3.15752 3.17772 3.32072 -2.85153 1.71799 -0.52671 1.31707 -0.39660 -2.64129 -0.75783 -2.47150 1.56699 -1.70266 -3.00658 0.22367 0.46906 -0.83486 2.39539 2.22356 0.91963 -2.13330 -0.29647 1.90716 -2.50182 2.19587 -1.88369 -0.00948 -2.65574 -0.45212 1.42209 1.50882 -0.31218 -0.51917 -2.34017 -2.43349 2.02870 -0.12276 -1.90744 1.67317 -0.11152 -0.94901 2.32911 0.58610 -2.59696 0.68116 -1.06185 -0.76159 2.08799 -2.35533 1.10748 -2.32613 -0.48626 0.52748 2.06115 2.35190 -2.39762 -2.66769 -0.11627 1.88344 1.78986 -1.94191 0.05780 1.10237 -0.77425 -0.51727 -2.39388 -1.50308 0.32489 0.25398 2.08196 0.38414 -2.84702 -1.02298 2.19931 -1.03185 0.79219 0.55296 -1.42440 -0.16501 -1.85500 1.66845 -0.02154 -1.57882 2.95513 0.11444 1.57589 -3.10245 -0.32568 1.27917 -2.02738 -0.23332 -0.18250 1.61156 -0.73556 -2.54270 2.52670 0.71955 0.81044 -0.99671 0.51665 2.42669 -1.31197 0.59806 -1.09067 0.54989 -2.86764 -1.22709 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00002 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1.57465 -3.10316 -0.32694 1.27843 -2.02790 -0.23390 -0.18186 1.61213 -0.73271 -2.54004 2.52545 0.71811 0.81039 -0.99695 0.51653 2.42333 -1.31192 0.59489 -1.08984 0.55028 -2.86669 -1.22657 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000011 0.004769 0.001258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.727383e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2138.5884482025 48 48 48 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) -0.0632153815 PCM SMD-Coulomb. 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0.2482856 0.1883829 0.1796328 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= 592 RedAO= T EigKep= 9.01D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 603 603 603 603 603 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49765595122 -1471.49765595 1 1.466663649366e+03 -7.778717662051e+03 2.702018579718e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14963 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 810000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 7.26D+01 1.11D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 3.39D+00 1.48D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 3.88D-02 1.47D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.51D-04 9.71D-04. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 2.77D-07 3.02D-05. 88 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 3.67D-10 1.31D-06. 7 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 3.33D-13 4.41D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 4.35D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 818 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.95 Bohr**3. 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49.94206 49.95415 49.96548 49.97185 49.97612 49.98653 50.01882 66.86349 66.87522 66.87967 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 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 1.083229 -0.471475 -0.464958 -0.451328 -1.037191 0.429625 0.370398 -0.685320 0.300164 -0.726266 0.410291 0.386094 0.313746 -0.756491 0.322659 -0.711226 0.338653 -0.642031 0.330272 0.330902 -0.742516 0.398130 0.308856 -0.687970 0.313884 0.356532 -0.912318 0.444614 0.434438 -0.941173 0.430609 0.447503 -0.826709 0.407368 0.412407 -0.907248 0.447850 0.449048 -0.794486 0.407527 0.376551 -0.696621 0.310387 0.391021 -0.704383 0.384581 0.515937 0.306432 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.083229 -0.471475 -0.464958 -0.451328 -0.521254 0.000938 -0.002229 -0.004207 -0.002175 0.019143 -0.035529 -0.017554 -0.033266 -0.063060 -0.006934 -0.010350 -0.010408 0.004787 -0.013369 -1.00000 -1.53790459e+00 1.49148487e+00 -5.77605967e-01 1.90674175e+02 1.29285353e+00 1.89672449e+02 -7.42640957e-02 1.43174463e-01 1.86511267e+02 -10.7856 -0.0007 0.0007 0.0010 2.2478 10.2317 32.8086 33.8304 39.9401 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7647 33.7763 39.7326 44.0344 47.3484 55.6169 58.2486 60.1960 63.4748 67.0933 70.4659 75.1599 78.6216 83.8326 85.2787 90.0656 106.6639 112.7371 121.6012 127.2515 132.2668 138.5946 143.0821 151.2168 157.0278 160.3256 166.8451 179.5477 184.0015 188.3405 198.6601 201.5220 210.8572 211.8241 213.1434 214.3180 225.0015 229.0640 237.6510 243.5169 247.7342 251.8203 263.6933 284.0556 346.4564 367.9382 377.4984 379.8029 385.9943 394.1203 406.4662 409.5759 435.1736 437.9677 446.3566 459.0222 463.3125 474.2335 484.4589 485.2943 502.8631 513.5623 516.1993 520.1129 543.8986 548.7575 560.0014 583.2883 586.7900 599.6254 613.1463 616.6118 631.0899 643.1659 656.6554 664.2161 686.1949 730.7609 736.9051 744.4814 748.7271 768.1325 777.1436 788.8921 813.0672 824.8315 836.9792 844.8772 859.7044 872.7365 883.0450 897.6688 936.9771 1068.5053 1216.7512 1614.1417 1623.6033 1631.3987 1639.5210 1646.9809 1648.7925 1650.5868 1652.3031 1654.5844 1656.8803 1660.7740 1665.3017 1670.9960 1673.2595 3352.6638 3370.4106 3373.0566 3401.3130 3405.8659 3429.1630 3441.5683 3444.4443 3461.5807 3474.7447 3477.8609 3482.8379 3487.8439 3499.1514 3501.7569 3514.9946 3531.8794 3541.7341 3577.0495 3641.3849 3703.1495 3719.4365 3719.8001 3721.9782 3736.8289 3738.2053 3752.7096 3826.4163 3828.3618 6.6156 7.4718 6.9687 5.7197 6.8741 7.0323 7.2459 8.1032 7.2400 6.9559 7.0659 7.9366 7.9292 7.2700 7.5124 7.4005 6.1807 6.4836 7.1419 7.2453 6.1840 8.3636 6.2747 6.8492 7.9108 7.6508 8.4346 7.1904 6.4314 5.6923 6.8010 7.6579 7.4829 6.8650 6.8703 6.9035 5.9533 4.3880 6.3581 5.9293 1.3623 5.7780 1.1137 6.0942 5.8426 1.6838 1.1182 1.8535 1.0791 1.0472 1.1011 1.0811 1.0506 1.0664 1.0449 1.0486 1.1005 1.0586 1.1743 1.0562 6.4703 3.1699 2.4079 1.5957 1.0464 1.0543 1.0473 1.0525 1.0566 1.0759 1.0552 1.0481 1.0634 1.0628 1.0602 1.0429 1.0513 1.1408 2.7457 1.0485 1.2703 1.0398 1.0468 1.0411 1.0640 1.0525 1.0453 1.0437 1.0300 1.1053 1.8554 1.7217 4.8796 10.1794 1.2323 1.0750 1.0749 1.0764 1.0709 1.0740 1.0757 1.0739 1.0753 1.0757 1.0751 1.0690 1.0684 1.0695 1.0709 1.0580 1.0657 1.0609 1.0718 1.0637 1.0665 1.0662 1.0666 1.0700 1.0629 1.0669 1.0644 1.0662 1.0686 1.0694 1.0620 1.0704 1.0611 1.0644 1.0547 1.0664 1.0690 1.0703 1.0695 1.0668 1.0670 1.0661 1.0674 1.0675 0.0042 0.0050 0.0065 0.0065 0.0091 0.0128 0.0145 0.0173 0.0172 0.0184 0.0207 0.0264 0.0289 0.0301 0.0322 0.0354 0.0414 0.0486 0.0622 0.0691 0.0637 0.0947 0.0757 0.0923 0.1149 0.1159 0.1383 0.1366 0.1283 0.1190 0.1581 0.1832 0.1960 0.1815 0.1839 0.1868 0.1776 0.1357 0.2116 0.2072 0.0493 0.2159 0.0456 0.2897 0.4132 0.1343 0.0939 0.1575 0.0947 0.0958 0.1072 0.1069 0.1172 0.1205 0.1227 0.1302 0.1392 0.1403 0.1624 0.1466 0.9640 0.4926 0.3780 0.2543 0.1824 0.1871 0.1935 0.2110 0.2144 0.2279 0.2337 0.2348 0.2495 0.2590 0.2693 0.2711 0.2917 0.3589 0.8785 0.3424 0.4196 0.3615 0.3725 0.3817 0.4144 0.4219 0.4314 0.4390 0.4485 0.4960 0.8524 0.8174 2.5240 6.8474 1.0749 1.6502 1.6694 1.6879 1.6960 1.7164 1.7229 1.7239 1.7297 1.7350 1.7390 1.7372 1.7458 1.7595 1.7666 7.0069 7.1327 7.1117 7.3058 7.2696 7.3890 7.4408 7.4561 7.5544 7.5612 7.6033 7.6070 7.6422 7.7091 7.7260 7.7305 7.8669 7.8425 8.0246 8.2394 8.6160 8.7132 8.7253 8.7296 8.7767 8.7853 8.8456 9.2083 9.2181 1.8207 0.0510 7.4433 6.5203 0.8250 0.4559 0.7480 1.2587 0.5933 2.2026 2.5969 0.4271 2.9006 4.4531 8.2731 5.9119 5.3242 5.9111 21.6087 8.6179 1.0353 23.5761 11.2800 21.9666 12.0103 32.1796 49.6524 12.3123 103.0184 45.6465 92.7812 42.5646 65.1616 3.3952 62.3602 104.5641 121.4950 10.5990 7.6427 51.4427 147.1471 15.7601 132.8318 1.3113 24.5973 14.0429 113.2791 83.1049 58.0269 12.9475 52.7116 26.7109 163.4426 35.6622 52.5698 85.3171 116.5783 27.3419 106.9400 29.8762 20.3894 109.6413 11.0478 56.1779 74.6799 112.0064 76.5913 268.1470 25.4784 244.8879 144.3872 162.1837 78.0184 778.6703 376.8499 151.3114 603.7602 521.6531 212.2915 526.8627 170.0432 337.0374 156.0161 153.9497 420.4878 371.8303 102.4748 137.9394 142.8603 220.5849 248.0229 245.4123 589.3541 828.9070 167.3312 155.8406 193.8480 74.9985 62.2219 148.8445 361.9984 193.1104 449.0514 109.5918 168.9654 44.7674 57.5415 120.3398 8.9901 301.1138 155.2815 1587.9019 1518.3428 1806.8339 1347.5921 1265.3272 340.0659 779.6138 1692.2127 804.1222 1447.5552 1295.1361 693.6862 1047.2218 433.6730 53.9892 838.4156 492.0184 331.2978 384.7759 315.0356 164.5601 568.1638 702.0925 118.0184 344.4227 125.6141 132.0654 -0.04 -0.06 -0.02 -0.05 -0.06 0.02 -0.07 -0.12 -0.06 -0.06 -0.07 0.04 0.00 -0.01 -0.06 0.10 0.08 -0.12 -0.02 0.11 0.01 0.09 0.01 0.11 0.06 -0.01 0.09 -0.04 0.21 0.26 -0.01 0.13 0.17 0.07 0.04 0.06 -0.03 0.10 0.46 0.11 0.08 -0.10 0.10 0.07 -0.08 -0.03 0.15 -0.03 -0.06 0.11 -0.07 0.06 -0.09 0.09 0.05 -0.09 0.09 0.06 -0.05 0.08 0.05 -0.05 0.10 0.06 -0.02 0.11 0.04 -0.08 0.08 -0.06 0.05 0.04 -0.06 0.03 0.08 -0.07 -0.00 -0.01 0.04 0.02 0.01 0.06 0.06 -0.02 0.04 0.02 -0.03 0.00 0.08 -0.05 -0.02 0.11 -0.03 -0.02 0.03 -0.01 0.02 -0.01 -0.05 0.04 -0.02 -0.04 0.03 -0.02 -0.01 0.03 -0.02 -0.09 0.00 -0.00 -0.10 -0.02 0.04 0.03 -0.08 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Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 307.7972096 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF55/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OBF3OH CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2138.5884482025 48 48 48 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) -0.0632153815 PCM SMD-Coulomb. 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3.979621 3.465896 4.150626 5.517155 4.754219 5.551402 0.000000 2.833775 3.645277 2.972728 3.979306 1.771680 5.546021 2.931215 5.073611 4.685516 3.039539 2.859496 4.432064 3.654959 5.047433 4.616390 2.934050 2.220589 3.050443 2.244848 2.990270 5.242947 5.109757 4.800529 3.542565 3.427051 3.143761 3.038048 3.713975 2.300713 3.361929 3.028753 3.613285 4.819541 4.092263 4.740417 0.984007 0.000000 4.083274 5.059005 3.837144 5.071379 3.133215 6.016570 4.045207 6.593313 6.215783 1.853499 2.123604 5.928061 2.339599 5.436179 5.238591 3.877455 2.950419 2.923859 2.155702 2.865944 6.471677 6.474289 5.996012 4.751444 4.800493 4.155866 3.207135 3.914591 2.890077 4.700438 4.298796 4.750183 5.556071 4.692529 5.705217 0.980843 1.545954 0.000000 5.453748 5.945914 6.509266 5.777564 4.187768 5.908543 5.172337 4.881422 5.338075 5.864068 5.188570 4.057771 5.915823 6.159517 5.991483 4.572333 4.470425 2.799562 3.264552 3.011293 4.489459 4.428066 4.889981 6.442467 6.113328 6.681068 4.062729 4.800841 3.904286 2.762000 3.199027 1.783438 2.830026 2.965102 3.160054 4.839281 4.459281 5.168063 0.000000 5.119981 5.716833 6.220762 5.216124 3.962955 5.044651 5.593209 4.691563 5.122932 5.753823 4.963018 3.996453 5.875684 5.383954 5.258833 5.120940 4.968852 3.083644 3.593272 2.978337 3.773219 3.886055 4.187889 6.654181 6.200317 6.860600 3.568959 4.171093 3.488204 3.006786 3.631455 2.131414 1.868381 2.143764 2.275639 5.047710 4.532902 5.277504 0.978993 0.000000 5.298813 5.938725 6.186583 5.748044 3.929921 5.848268 4.899011 5.340798 5.650543 5.030169 4.426516 4.479549 5.017187 5.976115 5.860275 4.241660 3.953641 1.829504 2.360860 2.161606 4.932508 4.918008 5.161900 6.243796 5.999333 6.352397 3.564619 4.417933 3.469656 2.969963 3.173297 2.092710 3.097825 2.918180 3.534146 4.111082 3.862994 4.359330 0.980820 1.536645 0.000000 3.662257 3.918393 2.882089 4.993843 3.687619 7.352645 3.389908 6.287665 5.577780 4.546573 4.807077 5.908427 5.292477 6.619592 6.029217 3.976131 3.537967 5.750255 4.840084 5.734273 7.067546 6.789502 6.430823 2.809168 3.096532 1.840279 5.439875 5.812348 4.694092 5.368975 4.848498 5.969013 7.390438 6.684848 7.111222 2.825744 2.835229 3.225991 7.158743 7.258028 6.626050 0.000000 2.908248 3.300305 1.952067 4.152741 3.196239 6.577182 3.761814 5.889979 5.118599 4.387744 4.511397 5.611202 5.238499 5.819468 5.191169 4.377806 3.951166 5.762870 4.929353 5.594645 6.431447 6.224584 5.719360 2.999490 2.978094 2.139167 4.967292 5.205446 4.203558 5.255354 4.902484 5.857408 6.909231 6.207861 6.578323 3.021718 2.750912 3.309544 7.035239 7.005314 6.556683 0.970599 0.000000 3.652113 4.107196 3.076527 4.988415 3.306737 7.048864 3.048884 6.197192 5.595896 3.823901 4.100156 5.689063 4.496043 6.363067 5.855076 3.422097 2.808428 4.837291 3.912766 4.877446 6.836304 6.595757 6.263245 3.023090 3.305534 2.168515 4.817565 5.315301 4.123615 4.884245 4.320140 5.368259 6.827207 6.089890 6.651379 1.879674 2.072267 2.323393 6.421333 6.570986 5.817316 0.978991 1.522329 0.000000 5.576848 6.538248 6.369053 4.520607 5.381234 1.820160 8.640945 6.389760 6.451379 6.613126 5.650590 6.367333 6.984029 2.794731 3.199097 8.582416 8.248303 6.250898 6.669203 5.418475 3.631810 4.594045 3.582884 8.868996 8.096166 8.847330 3.989244 3.395412 4.350849 6.423640 7.189169 6.074578 2.823162 2.993117 2.950296 7.358406 6.605556 7.153782 5.639543 4.673896 5.805658 8.746784 8.035939 8.356477 0.000000 5.204344 6.130128 6.118617 4.326769 4.811082 2.157132 7.917235 5.772301 5.914987 6.241703 5.261154 5.646576 6.576441 3.020928 3.280117 7.795928 7.490570 5.461417 5.909974 4.691337 3.125307 4.025932 3.215814 8.285667 7.546692 8.311775 3.493282 3.114827 3.804436 5.580243 6.354838 5.165084 1.857304 2.154757 2.088932 6.742634 5.999708 6.609517 4.668532 3.699053 4.874616 8.312942 7.670924 7.859724 0.980489 0.000000 2.053099 2.498925 3.180466 2.883988 0.982558 4.823526 3.139400 2.979795 2.752043 4.743265 4.165496 2.378468 5.346810 4.619287 3.984228 3.256317 3.139522 3.727017 3.313883 3.561061 3.250669 2.954855 2.999875 3.537306 2.950205 3.677026 3.217478 3.697631 2.295548 1.809104 2.132143 2.262980 3.555787 3.200461 3.115984 3.111273 2.206929 3.660011 3.542242 3.407219 3.444576 4.237005 3.879918 3.822301 5.525369 4.836553 0.000000 5.730064 6.527548 6.610234 4.553628 5.693394 2.323211 8.904740 6.173620 6.266972 7.377429 6.416912 6.286429 7.807284 3.274824 3.484056 8.908953 8.663999 6.932128 7.302480 6.144881 3.358540 4.333421 3.398130 9.018432 8.187344 9.071863 4.706386 4.113037 4.916777 6.597098 7.428898 6.321934 3.236215 3.581936 3.111149 7.905434 7.086897 7.785429 6.036158 5.063207 6.322437 9.112099 8.366013 8.792988 0.965393 1.541894 5.767728 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4642,-1.108,-1.3899;1.1607,-2.3113,-1.0343;1.1058,-.5296,-2.515;-.8547,-1.5077,-1.8224;.4191,-.1735,-.3123;-3.6592,.2359,-1.8663;3.4465,-.3984,1.3868;.078,-3.4067,1.4178;.479,-3.3151,.5402;.4316,3.7201,-1.446;-.3111,3.1488,-1.1537;.3351,-2.5711,1.8634;.3097,4.5498,-.9678;-2.9062,.4747,-2.4489;-2.2678,-.2472,-2.3396;3.1926,.2515,2.0797;2.9302,1.0366,1.5721;-.0235,2.9092,1.8676;.8108,2.6068,1.4665;-.6687,2.7807,1.1536;-2.3355,-2.2944,.489;-1.564,-2.7361,.9041;-2.0014,-2.0495,-.3885;3.7669,-1.5322,.0076;2.9073,-1.93,-.2014;3.8592,-.8283,-.6702;-1.4284,1.8381,-.499;-2.0104,1.5486,-1.2349;-.7582,1.1175,-.4431;.6824,-.9055,2.3456;1.5691,-.4835,2.38;.0605,-.2997,2.8086;-2.9585,.2483,1.3673;-2.452,.8458,.7817;-2.6532,-.6574,1.1269;2.0978,1.9869,.0071;1.5202,1.2031,-.1353;1.6619,2.6957,-.5121;-1.13,.8709,3.4356;-1.8592,.6261,2.8301;-.7125,1.6368,2.9872;3.6858,.5711,-1.8527;2.9043,.1947,-2.2882;3.293,1.1947,-1.2083;-4.9518,-.0292,-.6125;-4.3624,.0624,.1656;.4147,-.5642,.5892;-5.2116,-.959,-.6174; 0.2482856 0.1883829 0.1796328 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= 592 RedAO= T EigKep= 9.01D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 603 603 603 603 603 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49765595117 -1471.49765595 1 1.466663682705e+03 -7.778717676766e+03 2.702018561093e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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. PT269.900S Wed Nov 6 01:00:59 2024 -24.64950 -24.64727 -24.64449 -19.12482 -19.12419 -19.12339 -19.12086 -19.11961 -19.11938 -19.11920 -19.11863 -19.11849 -19.11758 -19.11687 -19.11663 -19.11581 -19.11243 -19.11232 -6.85668 -1.19981 -1.15796 -1.15517 -1.02812 -1.02140 -1.01817 -1.01607 -1.01312 -1.01149 -1.00850 -1.00701 -1.00649 -1.00352 -1.00000 -0.99673 -0.99506 -0.98958 -0.98662 -0.57942 -0.54232 -0.53785 -0.53643 -0.53304 -0.53166 -0.52976 -0.52754 -0.52684 -0.52534 -0.52429 -0.52338 -0.52139 -0.51770 -0.51708 -0.51326 -0.50014 -0.49572 -0.44713 -0.43179 -0.42804 -0.42567 -0.42076 -0.41810 -0.41515 -0.41067 -0.41027 -0.40537 -0.40071 -0.40030 -0.39645 -0.39266 -0.39122 -0.38971 -0.38455 -0.37854 -0.37471 -0.37087 -0.35260 -0.32679 -0.32556 -0.32427 -0.32382 -0.32228 -0.32028 -0.31974 -0.31895 -0.31794 -0.31757 -0.31560 -0.31511 -0.31407 -0.31373 -0.31156 -0.00491 0.01951 0.02262 0.02753 0.05230 0.05733 0.06277 0.06741 0.07143 0.08761 0.09706 0.10130 0.10681 0.10992 0.11313 0.11587 0.11799 0.13023 0.13741 0.14158 0.14541 0.14609 0.14850 0.15164 0.15630 0.15998 0.16462 0.16579 0.17173 0.17652 0.17851 0.18005 0.18456 0.18893 0.19038 0.19610 0.19724 0.19984 0.20774 0.20848 0.21237 0.21634 0.22041 0.22230 0.22530 0.23200 0.23250 0.23785 0.24155 0.24269 0.24681 0.24737 0.24976 0.25342 0.25629 0.25911 0.26078 0.26255 0.26362 0.26829 0.26951 0.27087 0.27209 0.27526 0.28022 0.28080 0.28268 0.28458 0.29035 0.29372 0.29509 0.29850 0.30317 0.31015 0.31112 0.32724 0.33606 0.34265 0.34553 0.35264 0.35757 0.36490 0.36824 0.37815 0.38588 0.39408 0.41444 0.41943 0.42491 0.43397 0.44880 0.45778 0.45988 0.46686 0.47037 0.48106 0.49152 0.49615 0.49871 0.50210 0.51262 0.52197 0.52304 0.52666 0.52877 0.53264 0.54009 0.54316 0.54534 0.55865 0.56112 0.56631 0.57283 0.57795 0.58353 0.58533 0.59110 0.60269 0.60750 0.60924 0.61609 0.61885 0.62554 0.63466 0.63714 0.64417 0.65491 0.66093 0.66930 0.67705 0.68202 0.68678 0.68975 0.69612 0.70790 0.72010 0.72411 0.73552 0.75434 0.77294 0.79430 0.83210 0.94696 0.94948 0.96196 0.96473 0.97523 0.97874 0.98259 0.98773 0.99779 1.00234 1.00622 1.01197 1.02000 1.02435 1.02901 1.02973 1.03562 1.03989 1.04870 1.05238 1.05959 1.06457 1.07197 1.07693 1.08440 1.08740 1.09226 1.09728 1.09895 1.10262 1.11210 1.11559 1.11810 1.12678 1.13368 1.13873 1.14605 1.14991 1.15695 1.17234 1.18883 1.19585 1.21319 1.22012 1.23160 1.24333 1.24831 1.25874 1.26755 1.28057 1.28764 1.29298 1.30277 1.30476 1.31550 1.32144 1.32478 1.33379 1.33533 1.33986 1.34637 1.34995 1.37146 1.37694 1.37765 1.37989 1.39181 1.39567 1.39864 1.40318 1.40587 1.40926 1.42062 1.42597 1.43456 1.44025 1.44232 1.44789 1.45340 1.46091 1.46701 1.46804 1.47930 1.48402 1.49219 1.50345 1.51072 1.51356 1.51801 1.52885 1.53377 1.53993 1.54729 1.55423 1.56349 1.56552 1.57798 1.58777 1.59873 1.60345 1.60836 1.61358 1.62279 1.62788 1.63608 1.64502 1.65578 1.65773 1.66905 1.67200 1.67695 1.68383 1.70807 1.71212 1.71997 1.73300 1.74413 1.75329 1.75619 1.76813 1.77317 1.78237 1.78913 1.79170 1.80435 1.81129 1.81801 1.83543 1.86393 1.87333 1.89039 1.95893 2.03772 2.04145 2.08598 2.11066 2.15263 2.16187 2.17211 2.18094 2.20973 2.21524 2.22292 2.23556 2.26573 2.26754 2.28065 2.28818 2.31000 2.31175 2.32443 2.33163 2.34700 2.35401 2.36328 2.36701 2.37892 2.39840 2.40971 2.42011 2.43339 2.45187 2.45912 2.46917 2.48610 2.50078 2.57180 2.59466 2.61349 2.65259 2.66812 2.68116 2.68924 2.70229 2.71425 2.71590 2.72399 2.73389 2.73855 2.74813 2.75143 2.76218 2.76375 2.77210 2.77503 2.78995 2.79754 2.80570 2.82296 2.84473 2.85319 2.86971 2.87606 2.89619 2.95918 2.97473 3.07784 3.08383 3.09269 3.09521 3.09822 3.10234 3.11025 3.11332 3.11640 3.12730 3.12833 3.13628 3.13666 3.14404 3.14510 3.14816 3.14991 3.15166 3.15382 3.15867 3.16628 3.17069 3.17653 3.18211 3.18357 3.18970 3.20459 3.21080 3.21740 3.23503 3.24576 3.31038 3.31681 3.32442 3.32939 3.34517 3.35285 3.35986 3.36547 3.37850 3.38427 3.39121 3.39678 3.41081 3.44155 3.59097 3.68439 3.69064 3.70172 3.70602 3.73273 3.73713 3.73895 3.75286 3.76182 3.76297 3.78348 3.79138 3.79653 3.81059 3.81784 3.84331 3.84942 3.86272 3.87021 3.87183 3.88973 3.91839 3.92596 3.93066 3.93188 3.93803 3.93996 3.94528 3.94856 3.94938 3.95539 3.95874 3.96598 3.97504 3.98772 3.99725 4.02814 4.06664 4.10160 4.21561 4.23004 4.39373 4.66528 4.66832 5.02361 5.02978 5.03483 5.03779 5.04616 5.04883 5.05505 5.06342 5.07662 5.08419 5.12454 5.17514 5.19252 5.21903 5.25636 5.36270 5.36803 5.38946 5.40236 5.40916 5.41911 5.43430 5.44274 5.44758 5.47168 5.47676 5.49814 5.51543 5.53732 5.55413 5.64489 5.66329 5.68273 5.68997 5.69368 5.70226 5.71039 5.71786 5.73750 5.74185 5.74699 5.77014 5.77461 5.79768 5.84090 6.37908 6.42047 6.44308 6.44858 6.46038 6.48018 6.55490 6.65975 6.70126 14.59568 49.88480 49.89165 49.91005 49.91621 49.92089 49.92752 49.93307 49.93931 49.94206 49.95415 49.96548 49.97185 49.97612 49.98653 50.01882 66.86349 66.87522 66.87967 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 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 1.083230 -0.471475 -0.464959 -0.451328 -1.037192 0.429625 0.370399 -0.685321 0.300164 -0.726266 0.410291 0.386094 0.313746 -0.756491 0.322659 -0.711227 0.338653 -0.642030 0.330272 0.330902 -0.742516 0.398130 0.308857 -0.687971 0.313885 0.356532 -0.912318 0.444615 0.434438 -0.941172 0.430609 0.447503 -0.826708 0.407368 0.412407 -0.907248 0.447850 0.449048 -0.794487 0.407527 0.376551 -0.696621 0.310387 0.391021 -0.704383 0.384582 0.515938 0.306432 -1.00000 -3.9090 3.7910 -1.4681 5.6398 -189.7745 -150.5462 -187.1565 10.7799 1.3154 6.4744 -13.9488 25.2796 -11.3308 10.7799 1.3154 6.4744 -92.2134 104.6027 -59.0450 -13.4977 -27.5187 8.2885 5.8217 -38.6023 -36.6790 -0.3369 -5383.3940 -2674.0256 -2880.1112 341.1053 -24.8614 -14.0323 106.3050 -12.5082 -0.8938 -1207.6328 -1395.9956 -1018.9723 94.6775 34.3015 32.1553 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF55 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.497656 RMSD=4.958e-09 Dipole=-1.4685781,1.1647768,1.1873842 Quadrupole=-9.9841735,-8.2208595,18.2050329,2.2226531,8.3910694,5.4354784 PG=C01 [X(B1F3H29O15)] 0 0.5354262287 0.8434007084 -1.5441519744 0 1.1814929631 0.0336286612 -2.5372955363 0 1.241094944 2.0686180901 -1.4304957219 0 -0.7744692367 1.1635908753 -2.0618070582 0 0.4705543154 0.1910873798 -0.2765595151 0 -3.5237664944 1.9903301302 -0.429307542 0 3.4144012262 -1.6214549719 0.1123993624 0 -0.0364727825 -2.5916587437 -2.6349165719 0 0.404405933 -1.7637830796 -2.8792041924 0 0.6425661971 2.6811830629 2.9197165105 0 -0.1279537497 2.236334832 2.5051708674 0 0.224829931 -2.7092973145 -1.696454467 0 0.5238313276 2.5501862013 3.868685941 0 -2.7398921028 2.5810729579 -0.4312280832 0 -2.1275398477 2.1806608161 -1.0678620652 0 3.1493875436 -2.011456663 0.9753103074 0 2.9315394251 -1.237091134 1.5192565625 0 0.0223618721 -0.6700485382 3.3988207462 0 0.8641710399 -0.4517606131 2.9606421505 0 -0.5949492515 -0.0224115426 3.0217942245 0 -2.3751379868 -1.1969183822 -1.9207378177 0 -1.6350902484 -1.7842451828 -2.1852774102 0 -1.9967519989 -0.3091571389 -2.0218311236 0 3.7614578757 -0.7769459032 -1.4550288001 0 2.9007310032 -0.6865716094 -1.8929249947 0 3.9028394932 0.107439029 -1.0532733686 0 -1.3092374686 1.200997409 1.5419670759 0 -1.8669992878 1.8062341383 1.0066215823 0 -0.6628492932 0.8489899975 0.8864030126 0 0.5982806509 -2.5587838714 0.0254899997 0 1.4942992048 -2.4795635374 0.4209368089 0 -0.0255797834 -2.7331535522 0.7661756778 0 -2.9628442351 -1.0407971763 0.7728061316 0 -2.4148112331 -0.3021958432 1.1055555658 0 -2.6733398545 -1.1678541433 -0.1606248727 0 2.1947295865 0.6081888328 1.8307653436 0 1.6017171244 0.479896846 1.0560733818 0 1.8019013988 1.3738953318 2.3013309904 0 -1.2081405739 -2.8222049667 2.0981930775 0 -1.9173361772 -2.3139849362 1.6541413017 0 -0.7501075194 -2.1441953894 2.639040231 0 3.8203793793 1.7304619321 -0.1897782571 0 3.0479933555 2.0349136687 -0.6925610752 0 3.4181657547 1.382778178 0.6322701815 0 -4.8761691547 0.7943968936 -0.1974997233 0 -4.3184178899 0.0764384044 0.1696622447 0 0.4162026941 -0.7895420517 -0.3054022072 0 -5.1618348288 0.4684577979 -1.0601366862 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5354,.8434,-1.5442;1.1815,.0336,-2.5373;1.2411,2.0686,-1.4305;-.7745,1.1636,-2.0618;.4706,.1911,-.2766;-3.5238,1.9903,-.4293;3.4144,-1.6215,.1124;-.0365,-2.5917,-2.6349;.4044,-1.7638,-2.8792;.6426,2.6812,2.9197;-.128,2.2363,2.5052;.2248,-2.7093,-1.6965;.5238,2.5502,3.8687;-2.7399,2.5811,-.4312;-2.1275,2.1807,-1.0679;3.1494,-2.0115,.9753;2.9315,-1.2371,1.5193;.0224,-.67,3.3988;.8642,-.4518,2.9606;-.5949,-.0224,3.0218;-2.3751,-1.1969,-1.9207;-1.6351,-1.7842,-2.1853;-1.9968,-.3092,-2.0218;3.7615,-.7769,-1.455;2.9007,-.6866,-1.8929;3.9028,.1074,-1.0533;-1.3092,1.201,1.542;-1.867,1.8062,1.0066;-.6628,.849,.8864;.5983,-2.5588,.0255;1.4943,-2.4796,.4209;-.0256,-2.7332,.7662;-2.9628,-1.0408,.7728;-2.4148,-.3022,1.1056;-2.6733,-1.1679,-.1606;2.1947,.6082,1.8308;1.6017,.4799,1.0561;1.8019,1.3739,2.3013;-1.2081,-2.8222,2.0982;-1.9173,-2.314,1.6541;-.7501,-2.1442,2.639;3.8204,1.7305,-.1898;3.048,2.0349,-.6926;3.4182,1.3828,.6323;-4.8762,.7944,-.1975;-4.3184,.0764,.1697;.4162,-.7895,-.3054;-5.1618,.4685,-1.0601; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF55/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OBF3OH CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2138.5884482025 48 48 48 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) -0.0632153815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435084 0.000000 1.418465 2.317270 0.000000 1.444408 2.308396 2.297853 0.000000 1.427064 2.375111 2.334614 2.383895 0.000000 4.362954 5.514686 4.869539 3.302603 4.383515 0.000000 4.136203 3.840060 4.551969 5.479990 3.478913 7.840702 0.000000 3.649174 2.895704 4.980059 3.869754 3.682744 6.166081 4.516367 0.000000 2.932054 1.987827 4.181639 3.259970 3.255711 5.960361 4.246177 0.969241 0.000000 4.828566 6.089250 4.433714 5.396911 4.055409 5.389951 5.837533 7.688817 7.310398 0.000000 4.333284 5.656238 4.170359 4.735615 3.504179 4.494800 5.758140 7.052545 6.728733 0.981549 0.000000 3.569500 3.024212 4.892035 4.016384 3.238628 6.143626 3.824751 0.981239 1.524842 7.109206 6.499030 0.000000 5.675567 6.913912 5.369143 6.227277 4.769827 5.930365 6.314085 8.309594 8.009907 0.965298 1.543535 7.663051 0.000000 3.871152 5.128572 4.136351 2.920776 4.005361 0.981550 7.472088 6.238740 5.895504 4.762339 3.945061 6.195030 5.398343 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6.369053 4.520607 5.381234 1.820160 8.640945 6.389760 6.451379 6.613126 5.650590 6.367333 6.984029 2.794731 3.199097 8.582416 8.248303 6.250898 6.669203 5.418475 3.631810 4.594045 3.582884 8.868996 8.096166 8.847330 3.989244 3.395412 4.350849 6.423640 7.189169 6.074578 2.823162 2.993117 2.950296 7.358406 6.605556 7.153782 5.639543 4.673896 5.805658 8.746784 8.035939 8.356477 0.000000 5.204344 6.130128 6.118617 4.326769 4.811082 2.157132 7.917235 5.772301 5.914987 6.241703 5.261154 5.646576 6.576441 3.020928 3.280117 7.795928 7.490570 5.461417 5.909974 4.691337 3.125307 4.025932 3.215814 8.285667 7.546692 8.311775 3.493282 3.114827 3.804436 5.580243 6.354838 5.165084 1.857304 2.154757 2.088932 6.742634 5.999708 6.609517 4.668532 3.699053 4.874616 8.312942 7.670924 7.859724 0.980489 0.000000 2.053099 2.498925 3.180466 2.883988 0.982558 4.823526 3.139400 2.979795 2.752043 4.743265 4.165496 2.378468 5.346810 4.619287 3.984228 3.256317 3.139522 3.727017 3.313883 3.561061 3.250669 2.954855 2.999875 3.537306 2.950205 3.677026 3.217478 3.697631 2.295548 1.809104 2.132143 2.262980 3.555787 3.200461 3.115984 3.111273 2.206929 3.660011 3.542242 3.407219 3.444576 4.237005 3.879918 3.822301 5.525369 4.836553 0.000000 5.730064 6.527548 6.610234 4.553628 5.693394 2.323211 8.904740 6.173620 6.266972 7.377429 6.416912 6.286429 7.807284 3.274824 3.484056 8.908953 8.663999 6.932128 7.302480 6.144881 3.358540 4.333421 3.398130 9.018432 8.187344 9.071863 4.706386 4.113037 4.916777 6.597098 7.428898 6.321934 3.236215 3.581936 3.111149 7.905434 7.086897 7.785429 6.036158 5.063207 6.322437 9.112099 8.366013 8.792988 0.965393 1.541894 5.767728 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4642,-1.108,-1.3899;1.1607,-2.3113,-1.0343;1.1058,-.5296,-2.515;-.8547,-1.5077,-1.8224;.4191,-.1735,-.3123;-3.6592,.2359,-1.8663;3.4465,-.3984,1.3868;.078,-3.4067,1.4178;.479,-3.3151,.5402;.4316,3.7201,-1.446;-.3111,3.1488,-1.1537;.3351,-2.5711,1.8634;.3097,4.5498,-.9678;-2.9062,.4747,-2.4489;-2.2678,-.2472,-2.3396;3.1926,.2515,2.0797;2.9302,1.0366,1.5721;-.0235,2.9092,1.8676;.8108,2.6068,1.4665;-.6687,2.7807,1.1536;-2.3355,-2.2944,.489;-1.564,-2.7361,.9041;-2.0014,-2.0495,-.3885;3.7669,-1.5322,.0076;2.9073,-1.93,-.2014;3.8592,-.8283,-.6702;-1.4284,1.8381,-.499;-2.0104,1.5486,-1.2349;-.7582,1.1175,-.4431;.6824,-.9055,2.3456;1.5691,-.4835,2.38;.0605,-.2997,2.8086;-2.9585,.2483,1.3673;-2.452,.8458,.7817;-2.6532,-.6574,1.1269;2.0978,1.9869,.0071;1.5202,1.2031,-.1353;1.6619,2.6957,-.5121;-1.13,.8709,3.4356;-1.8592,.6261,2.8301;-.7125,1.6368,2.9872;3.6858,.5711,-1.8527;2.9043,.1947,-2.2882;3.293,1.1947,-1.2083;-4.9518,-.0292,-.6125;-4.3624,.0624,.1656;.4147,-.5642,.5892;-5.2116,-.959,-.6174; 0.2482856 0.1883829 0.1796328 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= 592 RedAO= T EigKep= 9.01D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 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= 603 603 603 603 603 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49765595117 -1471.49765595 1 1.466663682705e+03 -7.778717676766e+03 2.702018561093e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 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. PT31189.300S Wed Nov 6 02:15:21 2024 -24.64950 -24.64727 -24.64449 -19.12482 -19.12419 -19.12339 -19.12086 -19.11961 -19.11938 -19.11920 -19.11863 -19.11849 -19.11758 -19.11687 -19.11663 -19.11581 -19.11243 -19.11232 -6.85668 -1.19981 -1.15796 -1.15517 -1.02812 -1.02140 -1.01817 -1.01607 -1.01312 -1.01149 -1.00850 -1.00701 -1.00649 -1.00352 -1.00000 -0.99673 -0.99506 -0.98958 -0.98662 -0.57942 -0.54232 -0.53785 -0.53643 -0.53304 -0.53166 -0.52976 -0.52754 -0.52684 -0.52534 -0.52429 -0.52338 -0.52139 -0.51770 -0.51708 -0.51326 -0.50014 -0.49572 -0.44713 -0.43179 -0.42804 -0.42567 -0.42076 -0.41810 -0.41515 -0.41067 -0.41027 -0.40537 -0.40071 -0.40030 -0.39645 -0.39266 -0.39122 -0.38971 -0.38455 -0.37854 -0.37471 -0.37087 -0.35260 -0.32679 -0.32556 -0.32427 -0.32382 -0.32228 -0.32028 -0.31974 -0.31895 -0.31794 -0.31757 -0.31560 -0.31511 -0.31407 -0.31373 -0.31156 -0.00491 0.01951 0.02262 0.02753 0.05230 0.05733 0.06277 0.06741 0.07143 0.08761 0.09706 0.10130 0.10681 0.10992 0.11313 0.11587 0.11799 0.13023 0.13741 0.14158 0.14541 0.14609 0.14850 0.15164 0.15630 0.15998 0.16462 0.16579 0.17173 0.17652 0.17851 0.18005 0.18456 0.18893 0.19038 0.19610 0.19724 0.19984 0.20774 0.20848 0.21237 0.21634 0.22041 0.22230 0.22530 0.23200 0.23250 0.23785 0.24155 0.24269 0.24681 0.24737 0.24976 0.25342 0.25629 0.25911 0.26078 0.26255 0.26362 0.26829 0.26951 0.27087 0.27209 0.27526 0.28022 0.28080 0.28268 0.28458 0.29035 0.29372 0.29509 0.29850 0.30317 0.31015 0.31112 0.32724 0.33606 0.34265 0.34553 0.35264 0.35757 0.36490 0.36824 0.37815 0.38588 0.39408 0.41444 0.41943 0.42491 0.43397 0.44880 0.45778 0.45988 0.46686 0.47037 0.48106 0.49152 0.49615 0.49871 0.50210 0.51262 0.52197 0.52304 0.52666 0.52877 0.53264 0.54009 0.54316 0.54534 0.55865 0.56112 0.56631 0.57283 0.57795 0.58353 0.58533 0.59110 0.60269 0.60750 0.60924 0.61609 0.61885 0.62554 0.63466 0.63714 0.64417 0.65491 0.66093 0.66930 0.67705 0.68202 0.68678 0.68975 0.69612 0.70790 0.72010 0.72411 0.73552 0.75434 0.77294 0.79430 0.83210 0.94696 0.94948 0.96196 0.96473 0.97523 0.97874 0.98259 0.98773 0.99779 1.00234 1.00622 1.01197 1.02000 1.02435 1.02901 1.02973 1.03562 1.03989 1.04870 1.05238 1.05959 1.06457 1.07197 1.07693 1.08440 1.08740 1.09226 1.09728 1.09895 1.10262 1.11210 1.11559 1.11810 1.12678 1.13368 1.13873 1.14605 1.14991 1.15695 1.17234 1.18883 1.19585 1.21319 1.22012 1.23160 1.24333 1.24831 1.25874 1.26755 1.28057 1.28764 1.29298 1.30277 1.30476 1.31550 1.32144 1.32478 1.33379 1.33533 1.33986 1.34637 1.34995 1.37146 1.37694 1.37765 1.37989 1.39181 1.39567 1.39864 1.40318 1.40587 1.40926 1.42062 1.42597 1.43456 1.44025 1.44232 1.44789 1.45340 1.46091 1.46701 1.46804 1.47930 1.48402 1.49219 1.50345 1.51072 1.51356 1.51801 1.52885 1.53377 1.53993 1.54729 1.55423 1.56349 1.56552 1.57798 1.58777 1.59873 1.60345 1.60836 1.61358 1.62279 1.62788 1.63608 1.64502 1.65578 1.65773 1.66905 1.67200 1.67695 1.68383 1.70807 1.71212 1.71997 1.73300 1.74413 1.75329 1.75619 1.76813 1.77317 1.78237 1.78913 1.79170 1.80435 1.81129 1.81801 1.83543 1.86393 1.87333 1.89039 1.95893 2.03772 2.04145 2.08598 2.11066 2.15263 2.16187 2.17211 2.18094 2.20973 2.21524 2.22292 2.23556 2.26573 2.26754 2.28065 2.28818 2.31000 2.31175 2.32443 2.33163 2.34700 2.35401 2.36328 2.36701 2.37892 2.39840 2.40971 2.42011 2.43339 2.45187 2.45912 2.46917 2.48610 2.50078 2.57180 2.59466 2.61349 2.65259 2.66812 2.68116 2.68924 2.70229 2.71425 2.71590 2.72399 2.73389 2.73855 2.74813 2.75143 2.76218 2.76375 2.77210 2.77503 2.78995 2.79754 2.80570 2.82296 2.84473 2.85319 2.86971 2.87606 2.89619 2.95918 2.97473 3.07784 3.08383 3.09269 3.09521 3.09822 3.10234 3.11025 3.11332 3.11640 3.12730 3.12833 3.13628 3.13666 3.14404 3.14510 3.14816 3.14991 3.15166 3.15382 3.15867 3.16628 3.17069 3.17653 3.18211 3.18357 3.18970 3.20459 3.21080 3.21740 3.23503 3.24576 3.31038 3.31681 3.32442 3.32939 3.34517 3.35285 3.35986 3.36547 3.37850 3.38427 3.39121 3.39678 3.41081 3.44155 3.59097 3.68439 3.69064 3.70172 3.70602 3.73273 3.73713 3.73895 3.75286 3.76182 3.76297 3.78348 3.79138 3.79653 3.81059 3.81784 3.84331 3.84942 3.86272 3.87021 3.87183 3.88973 3.91839 3.92596 3.93066 3.93188 3.93803 3.93996 3.94528 3.94856 3.94938 3.95539 3.95874 3.96598 3.97504 3.98772 3.99725 4.02814 4.06664 4.10160 4.21561 4.23004 4.39373 4.66528 4.66832 5.02361 5.02978 5.03483 5.03779 5.04616 5.04883 5.05505 5.06342 5.07662 5.08419 5.12454 5.17514 5.19252 5.21903 5.25636 5.36270 5.36803 5.38946 5.40236 5.40916 5.41911 5.43430 5.44274 5.44758 5.47168 5.47676 5.49814 5.51543 5.53732 5.55413 5.64489 5.66329 5.68273 5.68997 5.69368 5.70226 5.71039 5.71786 5.73750 5.74185 5.74699 5.77014 5.77461 5.79768 5.84090 6.37908 6.42047 6.44308 6.44858 6.46038 6.48018 6.55490 6.65975 6.70126 14.59568 49.88480 49.89165 49.91005 49.91621 49.92089 49.92752 49.93307 49.93931 49.94206 49.95415 49.96548 49.97185 49.97612 49.98653 50.01882 66.86349 66.87522 66.87967 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 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 1.083230 -0.471475 -0.464959 -0.451328 -1.037192 0.429625 0.370399 -0.685321 0.300164 -0.726266 0.410291 0.386094 0.313746 -0.756491 0.322659 -0.711227 0.338653 -0.642030 0.330272 0.330902 -0.742516 0.398130 0.308857 -0.687971 0.313885 0.356532 -0.912318 0.444615 0.434438 -0.941172 0.430609 0.447503 -0.826708 0.407368 0.412407 -0.907248 0.447850 0.449048 -0.794487 0.407527 0.376551 -0.696621 0.310387 0.391021 -0.704383 0.384582 0.515938 0.306432 -1.00000 -3.9090 3.7910 -1.4681 5.6398 -189.7745 -150.5462 -187.1565 10.7799 1.3154 6.4744 -13.9488 25.2796 -11.3308 10.7799 1.3154 6.4744 -92.2134 104.6027 -59.0450 -13.4977 -27.5187 8.2885 5.8217 -38.6023 -36.6790 -0.3369 -5383.3940 -2674.0256 -2880.1112 341.1053 -24.8614 -14.0323 106.3050 -12.5082 -0.8938 -1207.6328 -1395.9956 -1018.9723 94.6775 34.3015 32.1553 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF55 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.497656 RMSD=4.958e-09 Dipole=-1.4685781,1.1647768,1.1873842 Quadrupole=-9.9841735,-8.2208595,18.2050329,2.2226531,8.3910694,5.4354784 PG=C01 [X(B1F3H29O15)] 0 0.5354262287 0.8434007084 -1.5441519744 0 1.1814929631 0.0336286612 -2.5372955363 0 1.241094944 2.0686180901 -1.4304957219 0 -0.7744692367 1.1635908753 -2.0618070582 0 0.4705543154 0.1910873798 -0.2765595151 0 -3.5237664944 1.9903301302 -0.429307542 0 3.4144012262 -1.6214549719 0.1123993624 0 -0.0364727825 -2.5916587437 -2.6349165719 0 0.404405933 -1.7637830796 -2.8792041924 0 0.6425661971 2.6811830629 2.9197165105 0 -0.1279537497 2.236334832 2.5051708674 0 0.224829931 -2.7092973145 -1.696454467 0 0.5238313276 2.5501862013 3.868685941 0 -2.7398921028 2.5810729579 -0.4312280832 0 -2.1275398477 2.1806608161 -1.0678620652 0 3.1493875436 -2.011456663 0.9753103074 0 2.9315394251 -1.237091134 1.5192565625 0 0.0223618721 -0.6700485382 3.3988207462 0 0.8641710399 -0.4517606131 2.9606421505 0 -0.5949492515 -0.0224115426 3.0217942245 0 -2.3751379868 -1.1969183822 -1.9207378177 0 -1.6350902484 -1.7842451828 -2.1852774102 0 -1.9967519989 -0.3091571389 -2.0218311236 0 3.7614578757 -0.7769459032 -1.4550288001 0 2.9007310032 -0.6865716094 -1.8929249947 0 3.9028394932 0.107439029 -1.0532733686 0 -1.3092374686 1.200997409 1.5419670759 0 -1.8669992878 1.8062341383 1.0066215823 0 -0.6628492932 0.8489899975 0.8864030126 0 0.5982806509 -2.5587838714 0.0254899997 0 1.4942992048 -2.4795635374 0.4209368089 0 -0.0255797834 -2.7331535522 0.7661756778 0 -2.9628442351 -1.0407971763 0.7728061316 0 -2.4148112331 -0.3021958432 1.1055555658 0 -2.6733398545 -1.1678541433 -0.1606248727 0 2.1947295865 0.6081888328 1.8307653436 0 1.6017171244 0.479896846 1.0560733818 0 1.8019013988 1.3738953318 2.3013309904 0 -1.2081405739 -2.8222049667 2.0981930775 0 -1.9173361772 -2.3139849362 1.6541413017 0 -0.7501075194 -2.1441953894 2.639040231 0 3.8203793793 1.7304619321 -0.1897782571 0 3.0479933555 2.0349136687 -0.6925610752 0 3.4181657547 1.382778178 0.6322701815 0 -4.8761691547 0.7943968936 -0.1974997233 0 -4.3184178899 0.0764384044 0.1696622447 0 0.4162026941 -0.7895420517 -0.3054022072 0 -5.1618348288 0.4684577979 -1.0601366862 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5354,.8434,-1.5442;1.1815,.0336,-2.5373;1.2411,2.0686,-1.4305;-.7745,1.1636,-2.0618;.4706,.1911,-.2766;-3.5238,1.9903,-.4293;3.4144,-1.6215,.1124;-.0365,-2.5917,-2.6349;.4044,-1.7638,-2.8792;.6426,2.6812,2.9197;-.128,2.2363,2.5052;.2248,-2.7093,-1.6965;.5238,2.5502,3.8687;-2.7399,2.5811,-.4312;-2.1275,2.1807,-1.0679;3.1494,-2.0115,.9753;2.9315,-1.2371,1.5193;.0224,-.67,3.3988;.8642,-.4518,2.9606;-.5949,-.0224,3.0218;-2.3751,-1.1969,-1.9207;-1.6351,-1.7842,-2.1853;-1.9968,-.3092,-2.0218;3.7615,-.7769,-1.455;2.9007,-.6866,-1.8929;3.9028,.1074,-1.0533;-1.3092,1.201,1.542;-1.867,1.8062,1.0066;-.6628,.849,.8864;.5983,-2.5588,.0255;1.4943,-2.4796,.4209;-.0256,-2.7332,.7662;-2.9628,-1.0408,.7728;-2.4148,-.3022,1.1056;-2.6733,-1.1679,-.1606;2.1947,.6082,1.8308;1.6017,.4799,1.0561;1.8019,1.3739,2.3013;-1.2081,-2.8222,2.0982;-1.9173,-2.314,1.6541;-.7501,-2.1442,2.639;3.8204,1.7305,-.1898;3.048,2.0349,-.6926;3.4182,1.3828,.6323;-4.8762,.7944,-.1975;-4.3184,.0764,.1697;.4162,-.7895,-.3054;-5.1618,.4685,-1.0601; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF55/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OBF3OH CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1116 A 1002 A 1002 1421 1116 91 91 2138.5884482025 48 48 48 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) -0.0632153815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.435084 0.000000 1.418465 2.317270 0.000000 1.444408 2.308396 2.297853 0.000000 1.427064 2.375111 2.334614 2.383895 0.000000 4.362954 5.514686 4.869539 3.302603 4.383515 0.000000 4.136203 3.840060 4.551969 5.479990 3.478913 7.840702 0.000000 3.649174 2.895704 4.980059 3.869754 3.682744 6.166081 4.516367 0.000000 2.932054 1.987827 4.181639 3.259970 3.255711 5.960361 4.246177 0.969241 0.000000 4.828566 6.089250 4.433714 5.396911 4.055409 5.389951 5.837533 7.688817 7.310398 0.000000 4.333284 5.656238 4.170359 4.735615 3.504179 4.494800 5.758140 7.052545 6.728733 0.981549 0.000000 3.569500 3.024212 4.892035 4.016384 3.238628 6.143626 3.824751 0.981239 1.524842 7.109206 6.499030 0.000000 5.675567 6.913912 5.369143 6.227277 4.769827 5.930365 6.314085 8.309594 8.009907 0.965298 1.543535 7.663051 0.000000 3.871152 5.128572 4.136351 2.920776 4.005361 0.981550 7.472088 6.238740 5.895504 4.762339 3.945061 6.195030 5.398343 0.000000 3.017699 4.209356 3.389949 1.962946 3.366698 1.547070 6.823651 5.440887 5.024972 4.881065 4.094876 5.462642 5.615677 0.969849 0.000000 4.618516 4.515903 5.106515 5.890812 3.687076 7.906847 0.983336 4.849750 4.738518 5.664427 5.578994 4.022231 6.006143 7.599559 7.042327 0.000000 4.410700 4.597065 4.741978 5.685226 3.364684 7.475569 1.536274 5.282150 5.100026 4.749059 4.732569 4.453590 5.065604 7.109705 6.630874 0.971070 0.000000 5.194877 6.089025 5.684004 5.815121 3.801428 5.857235 4.817849 6.332617 6.384028 3.441649 3.044383 5.491936 3.292743 5.733159 5.718381 4.177448 3.509646 0.000000 4.698796 5.528437 5.077054 5.524446 3.323802 6.058842 3.998043 6.058102 6.003049 3.141038 2.901314 5.214765 3.154688 5.804493 5.666465 3.405350 2.639763 0.973803 0.000000 4.782807 5.836297 5.250367 5.223201 3.472754 4.953706 5.205421 6.237893 6.233207 2.975111 2.363667 5.491199 2.930385 4.827243 4.891590 4.707914 4.021093 0.970905 1.522206 0.000000 3.574367 3.813661 4.897061 2.855529 3.567611 3.701657 6.150825 2.815086 2.994304 6.897551 6.035373 3.016194 7.480792 4.077365 3.492384 6.290544 6.324239 5.858609 5.905612 5.383044 0.000000 3.467954 3.370716 4.866898 3.073378 3.461052 4.571427 5.550062 1.846529 2.154414 7.154630 6.358996 2.134004 7.752336 4.832523 4.148687 5.738656 5.905680 5.930492 5.873867 5.594600 0.981124 0.000000 2.822852 3.237970 4.060437 1.914304 3.063302 3.186777 5.963023 3.070567 2.935402 6.350357 5.519573 3.286635 7.016222 3.381672 2.669524 6.193822 6.139089 5.795734 5.747196 5.242655 0.970317 1.527547 0.000000 3.611197 2.912825 3.801324 4.970764 3.627110 7.860306 1.813967 4.371452 3.777820 6.389408 6.315898 4.037327 7.063567 7.388641 6.601335 2.793778 3.121998 6.127979 5.291329 6.292023 6.168555 5.538109 5.804918 0.000000 2.838507 1.972227 3.249508 4.118097 3.047734 7.112113 2.271385 3.578697 2.892191 6.293060 6.087656 3.360129 7.022992 6.680620 5.846816 3.169215 3.456444 6.023940 5.268760 6.067566 5.300568 4.675899 4.913695 0.969934 0.000000 3.481677 3.100564 3.327672 4.899981 3.520066 7.686943 2.141597 5.030398 4.367440 5.747886 5.782907 4.677119 6.450612 7.115595 6.376828 3.028624 3.060898 5.956823 5.065346 6.070679 6.470459 5.960585 5.993066 0.981597 1.529604 0.000000 3.613141 4.920048 4.011545 3.643428 2.737630 3.068079 5.685302 5.783643 5.592249 2.810459 1.842584 5.303880 3.254854 2.800871 2.905265 5.524518 4.891726 2.953282 3.077004 2.048616 4.344706 4.786461 3.931145 6.213388 5.751977 5.924263 0.000000 3.633888 4.999478 3.958363 3.319920 3.117597 2.200150 6.359393 5.996089 5.744906 3.274658 2.335576 5.663249 3.802755 1.851953 2.124043 6.303958 5.705313 3.927376 4.046731 3.003827 4.224519 4.809734 3.696382 6.664238 6.111686 6.357681 0.981837 0.000000 2.709888 3.973427 3.237363 2.967048 1.752119 3.349418 4.829715 4.962872 4.705891 3.032393 2.198010 4.485592 3.632670 3.008383 2.781693 4.766887 4.203792 3.014836 2.885518 2.307346 3.872688 4.161058 3.402709 5.263123 4.773020 5.015751 0.985642 1.542967 0.000000 3.747344 3.691695 4.893460 4.483004 2.769357 6.155693 2.969288 2.735280 3.017758 5.986298 5.446962 1.768393 6.393534 6.145740 5.575648 2.776666 3.069578 3.908755 3.622894 4.103026 3.805745 3.236564 3.998317 3.920787 3.533663 4.380934 4.480433 5.108190 3.734239 0.000000 3.977826 3.894242 4.917100 4.958216 2.943965 6.773762 2.125638 3.419659 3.548400 5.796780 5.405130 2.479451 6.174720 6.653165 6.087030 1.807145 2.194471 3.782689 3.310461 4.143310 4.701187 4.131452 4.781759 3.399730 3.247588 3.829745 4.760573 5.478085 3.993647 0.982600 0.000000 4.294657 4.474934 5.430179 4.872673 3.143983 5.998149 3.673795 3.404052 3.796493 5.865083 5.265966 2.475444 6.151512 6.086236 5.650443 3.262668 3.398513 3.345074 3.288175 3.572131 3.885865 3.493140 4.187393 4.806470 4.452259 5.178015 4.210365 4.904557 3.640374 0.983983 1.579091 0.000000 4.599608 5.411718 5.674161 4.205157 3.795647 3.308692 6.437590 4.751989 5.019787 5.609041 4.666614 4.363761 5.885282 3.823264 3.803102 6.192137 5.944702 3.993102 4.447430 3.420816 2.761331 3.326545 3.046084 7.088660 6.450823 7.196570 2.889925 3.059597 2.978956 3.942636 4.696806 3.389932 0.000000 4.127619 5.129966 5.041623 3.856350 3.237114 2.973426 6.058591 4.988914 5.095344 4.641044 3.692259 4.540166 4.940303 3.283386 3.312227 5.822271 5.443220 3.366629 3.770337 2.657470 3.156035 3.692427 3.155213 6.702856 6.115032 6.688875 1.916335 2.180679 2.107754 3.916306 4.526674 3.425370 0.978056 0.000000 4.031808 4.685281 5.235468 3.557505 3.426986 3.281698 6.110719 3.886182 4.149497 5.941281 5.017366 3.624115 6.346737 3.759270 3.511912 5.992176 5.851621 4.492691 4.771696 3.969828 1.785432 2.357354 2.158523 6.575326 5.856856 6.757909 3.220412 3.295125 3.034139 3.559891 4.407722 3.212438 0.985520 1.555447 0.000000 3.768113 4.520699 3.698391 4.927142 2.754555 6.302336 3.067848 5.929553 5.569140 2.809329 2.915569 5.227571 3.273588 5.775758 5.436609 2.916456 2.011215 2.968479 2.042180 3.098147 6.181899 6.043166 5.766502 3.894827 4.005086 3.389110 3.565475 4.314182 3.019199 3.979621 3.465896 4.150626 5.517155 4.754219 5.551402 0.000000 2.833775 3.645277 2.972728 3.979306 1.771680 5.546021 2.931215 5.073611 4.685516 3.039539 2.859496 4.432064 3.654959 5.047433 4.616390 2.934050 2.220589 3.050443 2.244848 2.990270 5.242947 5.109757 4.800529 3.542565 3.427051 3.143761 3.038048 3.713975 2.300713 3.361929 3.028753 3.613285 4.819541 4.092263 4.740417 0.984007 0.000000 4.083274 5.059005 3.837144 5.071379 3.133215 6.016570 4.045207 6.593313 6.215783 1.853499 2.123604 5.928061 2.339599 5.436179 5.238591 3.877455 2.950419 2.923859 2.155702 2.865944 6.471677 6.474289 5.996012 4.751444 4.800493 4.155866 3.207135 3.914591 2.890077 4.700438 4.298796 4.750183 5.556071 4.692529 5.705217 0.980843 1.545954 0.000000 5.453748 5.945914 6.509266 5.777564 4.187768 5.908543 5.172337 4.881422 5.338075 5.864068 5.188570 4.057771 5.915823 6.159517 5.991483 4.572333 4.470425 2.799562 3.264552 3.011293 4.489459 4.428066 4.889981 6.442467 6.113328 6.681068 4.062729 4.800841 3.904286 2.762000 3.199027 1.783438 2.830026 2.965102 3.160054 4.839281 4.459281 5.168063 0.000000 5.119981 5.716833 6.220762 5.216124 3.962955 5.044651 5.593209 4.691563 5.122932 5.753823 4.963018 3.996453 5.875684 5.383954 5.258833 5.120940 4.968852 3.083644 3.593272 2.978337 3.773219 3.886055 4.187889 6.654181 6.200317 6.860600 3.568959 4.171093 3.488204 3.006786 3.631455 2.131414 1.868381 2.143764 2.275639 5.047710 4.532902 5.277504 0.978993 0.000000 5.298813 5.938725 6.186583 5.748044 3.929921 5.848268 4.899011 5.340798 5.650543 5.030169 4.426516 4.479549 5.017187 5.976115 5.860275 4.241660 3.953641 1.829504 2.360860 2.161606 4.932508 4.918008 5.161900 6.243796 5.999333 6.352397 3.564619 4.417933 3.469656 2.969963 3.173297 2.092710 3.097825 2.918180 3.534146 4.111082 3.862994 4.359330 0.980820 1.536645 0.000000 3.662257 3.918393 2.882089 4.993843 3.687619 7.352645 3.389908 6.287665 5.577780 4.546573 4.807077 5.908427 5.292477 6.619592 6.029217 3.976131 3.537967 5.750255 4.840084 5.734273 7.067546 6.789502 6.430823 2.809168 3.096532 1.840279 5.439875 5.812348 4.694092 5.368975 4.848498 5.969013 7.390438 6.684848 7.111222 2.825744 2.835229 3.225991 7.158743 7.258028 6.626050 0.000000 2.908248 3.300305 1.952067 4.152741 3.196239 6.577182 3.761814 5.889979 5.118599 4.387744 4.511397 5.611202 5.238499 5.819468 5.191169 4.377806 3.951166 5.762870 4.929353 5.594645 6.431447 6.224584 5.719360 2.999490 2.978094 2.139167 4.967292 5.205446 4.203558 5.255354 4.902484 5.857408 6.909231 6.207861 6.578323 3.021718 2.750912 3.309544 7.035239 7.005314 6.556683 0.970599 0.000000 3.652113 4.107196 3.076527 4.988415 3.306737 7.048864 3.048884 6.197192 5.595896 3.823901 4.100156 5.689063 4.496043 6.363067 5.855076 3.422097 2.808428 4.837291 3.912766 4.877446 6.836304 6.595757 6.263245 3.023090 3.305534 2.168515 4.817565 5.315301 4.123615 4.884245 4.320140 5.368259 6.827207 6.089890 6.651379 1.879674 2.072267 2.323393 6.421333 6.570986 5.817316 0.978991 1.522329 0.000000 5.576848 6.538248 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2.999875 3.537306 2.950205 3.677026 3.217478 3.697631 2.295548 1.809104 2.132143 2.262980 3.555787 3.200461 3.115984 3.111273 2.206929 3.660011 3.542242 3.407219 3.444576 4.237005 3.879918 3.822301 5.525369 4.836553 0.000000 5.730064 6.527548 6.610234 4.553628 5.693394 2.323211 8.904740 6.173620 6.266972 7.377429 6.416912 6.286429 7.807284 3.274824 3.484056 8.908953 8.663999 6.932128 7.302480 6.144881 3.358540 4.333421 3.398130 9.018432 8.187344 9.071863 4.706386 4.113037 4.916777 6.597098 7.428898 6.321934 3.236215 3.581936 3.111149 7.905434 7.086897 7.785429 6.036158 5.063207 6.322437 9.112099 8.366013 8.792988 0.965393 1.541894 5.767728 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4642,-1.108,-1.3899;1.1607,-2.3113,-1.0343;1.1058,-.5296,-2.515;-.8547,-1.5077,-1.8224;.4191,-.1735,-.3123;-3.6592,.2359,-1.8663;3.4465,-.3984,1.3868;.078,-3.4067,1.4178;.479,-3.3151,.5402;.4316,3.7201,-1.446;-.3111,3.1488,-1.1537;.3351,-2.5711,1.8634;.3097,4.5498,-.9678;-2.9062,.4747,-2.4489;-2.2678,-.2472,-2.3396;3.1926,.2515,2.0797;2.9302,1.0366,1.5721;-.0235,2.9092,1.8676;.8108,2.6068,1.4665;-.6687,2.7807,1.1536;-2.3355,-2.2944,.489;-1.564,-2.7361,.9041;-2.0014,-2.0495,-.3885;3.7669,-1.5322,.0076;2.9073,-1.93,-.2014;3.8592,-.8283,-.6702;-1.4284,1.8381,-.499;-2.0104,1.5486,-1.2349;-.7582,1.1175,-.4431;.6824,-.9055,2.3456;1.5691,-.4835,2.38;.0605,-.2997,2.8086;-2.9585,.2483,1.3673;-2.452,.8458,.7817;-2.6532,-.6574,1.1269;2.0978,1.9869,.0071;1.5202,1.2031,-.1353;1.6619,2.6957,-.5121;-1.13,.8709,3.4356;-1.8592,.6261,2.8301;-.7125,1.6368,2.9872;3.6858,.5711,-1.8527;2.9043,.1947,-2.2882;3.293,1.1947,-1.2083;-4.9518,-.0292,-.6125;-4.3624,.0624,.1656;.4147,-.5642,.5892;-5.2116,-.959,-.6174; 0.2482856 0.1883829 0.1796328 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= 1002 RedAO= T EigKep= 2.09D-05 NBF= 1002 NBsUse= 1002 1.00D-06 EigRej= -1.00D+00 NBFU= 1002 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= 1090 1087 1087 1090 1090 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.50862410375 -1471.55993178286 -0.051307679101 -1471.56016543075 -0.000233647891 -1471.56032353359 -0.000158102840 -1471.56033818811 -0.000014654519 -1471.56033930585 -0.000001117744 -1471.56033934290 -0.000000037056 -1471.56033935674 -0.000000013832 -1471.56033935692 -0.000000000188 -1471.56033936 9 1.466488797286e+03 -7.779596633423e+03 2.703009719764e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322110188 LenY= 11320863616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.65986 0.66484 0.67040 0.67506 0.68545 0.68862 0.69741 0.70431 0.71015 0.71317 0.71481 0.71739 0.72132 0.73362 0.73867 0.74273 0.75441 0.75756 0.76210 0.76660 0.77356 0.78080 0.78347 0.78903 0.79859 0.79952 0.80371 0.81067 0.81450 0.82298 0.82473 0.83217 0.83451 0.84417 0.84754 0.85427 0.85892 0.86841 0.87317 0.87699 0.88425 0.89032 0.89321 0.90011 0.90481 0.91042 0.91373 0.92177 0.92657 0.93240 0.93614 0.93916 0.94606 0.95141 0.95531 0.95902 0.96351 0.97439 0.97726 0.98276 0.98538 0.98925 0.99142 1.00018 1.00172 1.00405 1.01102 1.01305 1.01727 1.01890 1.02390 1.02897 1.03114 1.03502 1.04231 1.04292 1.04512 1.04927 1.05030 1.05431 1.05800 1.06882 1.07514 1.07720 1.08120 1.08441 1.08874 1.09340 1.09393 1.09681 1.10310 1.10503 1.10910 1.11314 1.11823 1.11865 1.12380 1.13496 1.13999 1.14415 1.14857 1.15340 1.15923 1.16145 1.16402 1.17290 1.17959 1.18243 1.18305 1.19058 1.19607 1.19896 1.20965 1.21398 1.21608 1.22009 1.22538 1.22967 1.23692 1.24239 1.24889 1.25484 1.25494 1.26387 1.26731 1.27280 1.27623 1.27971 1.28936 1.29320 1.29755 1.30521 1.30860 1.31011 1.31231 1.31763 1.32472 1.33248 1.33955 1.34531 1.34867 1.35300 1.37020 1.37396 1.38170 1.38781 1.38964 1.39068 1.39742 1.40174 1.40742 1.40771 1.41928 1.42359 1.43611 1.44004 1.44788 1.45127 1.45787 1.46318 1.47104 1.47823 1.48751 1.49196 1.49687 1.50325 1.50646 1.51471 1.51649 1.52808 1.53151 1.54156 1.55031 1.55337 1.55693 1.56187 1.56784 1.57668 1.58073 1.58423 1.59315 1.59715 1.61571 1.61837 1.63171 1.64010 1.64807 1.65486 1.66237 1.67306 1.67552 1.68010 1.68550 1.69458 1.70704 1.71335 1.71850 1.72625 1.74195 1.74588 1.75358 1.76854 1.77564 1.77961 1.81515 1.82648 1.83916 1.84505 1.85054 1.86677 1.88603 1.89869 1.90713 1.91610 1.92586 1.93829 1.95876 1.96843 1.97980 1.99179 2.00320 2.01612 2.02164 2.03107 2.04873 2.05850 2.06778 2.08616 2.10236 2.10935 2.12210 2.13983 2.15466 2.15597 2.16727 2.17650 2.19447 2.19809 2.20287 2.21476 2.21876 2.23053 2.23436 2.24030 2.25666 2.26893 2.27118 2.28610 2.29083 2.29612 2.30373 2.31359 2.32382 2.33618 2.34460 2.35449 2.36378 2.37857 2.38851 2.43893 2.54344 2.56040 2.58355 2.64560 2.69416 2.71962 2.73468 2.73856 2.74884 2.75481 2.76502 2.77337 2.77561 2.78478 2.79056 2.79795 2.80596 2.81096 2.82218 2.83519 2.84195 2.85808 2.86518 2.87387 2.87865 2.90226 2.92173 2.93450 2.96488 2.97108 2.98610 3.00979 3.01861 3.03693 3.06143 3.07864 3.11746 3.13436 3.16181 3.16998 3.17709 3.18903 3.19558 3.20401 3.21654 3.22312 3.23392 3.24548 3.24852 3.24984 3.25682 3.26970 3.27178 3.29139 3.30000 3.30076 3.31053 3.31882 3.32580 3.33398 3.33898 3.34686 3.36026 3.36827 3.37678 3.38176 3.38452 3.39811 3.40613 3.40940 3.41982 3.42345 3.43283 3.44297 3.45039 3.45795 3.46744 3.47404 3.47613 3.47901 3.48464 3.48812 3.49077 3.49817 3.50082 3.50206 3.51423 3.51875 3.52718 3.52977 3.54682 3.55494 3.55680 3.56690 3.57690 3.58061 3.58645 3.59171 3.59734 3.60655 3.61611 3.62242 3.62359 3.63453 3.65240 3.67271 3.69582 3.70984 3.72855 3.77180 3.80007 3.80566 3.81953 3.82277 3.86372 3.87795 3.90791 3.92059 3.94539 3.95573 3.96456 3.97677 3.98929 4.00249 4.00829 4.03232 4.03364 4.03985 4.06030 4.07106 4.09050 4.11207 4.12877 4.13015 4.13701 4.14628 4.14987 4.15651 4.16202 4.16704 4.17343 4.19433 4.19782 4.20117 4.20852 4.21647 4.21968 4.22362 4.22896 4.24859 4.25557 4.26736 4.27703 4.28926 4.29886 4.31256 4.32333 4.32665 4.34399 4.34939 4.35285 4.35829 4.37723 4.38556 4.39064 4.39854 4.40757 4.42127 4.42325 4.46072 4.47550 4.48511 4.55361 4.64919 4.65823 4.68651 4.71083 4.72717 4.72991 4.73440 4.74771 4.75775 4.76772 4.77089 4.77782 4.78006 4.78945 4.79282 4.79971 4.80123 4.80648 4.81763 4.82754 4.84391 4.84968 4.86023 4.87584 4.87803 4.88517 4.88974 4.90249 4.91769 4.92708 4.93170 4.93433 4.94457 4.94963 4.95690 4.97096 4.97801 4.99476 4.99903 5.01430 5.01784 5.02198 5.02536 5.02689 5.03100 5.03979 5.04239 5.04682 5.05025 5.05412 5.06171 5.06984 5.07289 5.07722 5.09068 5.10681 5.11533 5.16410 5.16690 5.17036 5.18116 5.18777 5.19643 5.20588 5.21012 5.21447 5.22051 5.23130 5.24078 5.24585 5.25693 5.26328 5.26665 5.27636 5.28120 5.28376 5.29013 5.29501 5.30529 5.30688 5.31139 5.31915 5.32187 5.32681 5.33602 5.33912 5.34023 5.34993 5.35182 5.35917 5.36565 5.36902 5.37168 5.37657 5.38685 5.39237 5.39967 5.41196 5.41969 5.42409 5.43211 5.43419 5.44243 5.44549 5.45217 5.45646 5.46159 5.46465 5.46884 5.47651 5.47760 5.49810 5.50951 5.51528 5.52300 5.53654 5.55284 5.56783 5.57214 5.58324 5.58817 5.59176 5.59841 5.60261 5.60735 5.60926 5.61192 5.61357 5.62003 5.62332 5.62956 5.63239 5.63247 5.63864 5.64587 5.65982 5.66257 5.66695 5.67664 5.68514 5.69095 5.70091 5.71169 5.71832 5.72073 5.72448 5.74215 5.75054 5.76336 5.76798 5.78738 5.82067 5.83909 5.84282 5.84817 5.85451 5.86133 5.88370 5.90267 5.90650 5.91612 5.91754 5.94029 5.95064 5.96855 5.98001 5.98951 6.01395 6.02852 6.21784 6.52024 6.54671 6.57123 6.58464 6.62906 6.64760 6.65783 6.66737 6.66988 6.69482 6.70232 6.73144 6.76040 6.78554 6.80428 6.86098 6.86950 6.90309 6.95115 6.95833 6.97132 6.98203 6.98798 6.99170 6.99320 7.00328 7.01140 7.01772 7.02366 7.03464 7.03654 7.04135 7.04546 7.04699 7.06171 7.06965 7.08405 7.08718 7.09168 7.09807 7.10207 7.10919 7.11816 7.12915 7.13272 7.14185 7.14725 7.15522 7.16580 7.18199 7.26014 7.34085 7.39922 7.41153 7.47592 7.50203 7.69480 8.07675 8.08919 14.35740 14.36770 14.37606 14.37705 14.37882 14.38175 14.38216 14.38415 14.38701 14.38740 14.38966 14.39266 14.39367 14.39558 14.39708 14.39926 14.40104 14.40364 14.41087 14.41338 14.41735 14.41940 14.42398 14.42576 14.43511 14.43904 14.44458 14.45213 14.45510 14.45698 14.45992 14.46547 14.47254 14.48000 14.48525 14.48696 14.49434 14.49810 14.51017 14.51796 14.53551 14.56540 14.58862 14.63770 14.64706 14.67600 14.68492 14.68628 14.69243 14.69453 14.70250 14.71003 14.71335 14.72050 14.72590 14.74525 14.75125 14.80704 14.82148 14.82644 15.01568 15.07443 15.07730 15.07921 15.07991 15.08904 15.09082 15.09199 15.09790 15.10174 15.10292 15.10389 15.10664 15.14112 15.14664 16.09400 19.37546 19.37833 19.39132 19.39326 19.42062 19.42294 19.42770 19.47493 19.47777 19.51466 19.53680 19.58178 19.62902 19.66146 19.66561 50.02357 50.02730 50.03848 50.05246 50.05717 50.06171 50.06422 50.06575 50.07469 50.08604 50.09425 50.10262 50.12174 50.13138 50.27950 67.01272 67.08734 67.09800 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 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 1.463056 -0.520286 -0.526766 -0.576528 -1.304059 0.459362 0.428143 -0.763698 0.318916 -0.749635 0.465691 0.419139 0.281280 -0.828163 0.359871 -0.785313 0.330681 -0.633795 0.321376 0.297560 -0.791979 0.424416 0.337118 -0.735372 0.318662 0.398387 -1.012188 0.428138 0.639615 -0.944913 0.446577 0.456137 -0.863719 0.423591 0.453303 -0.969187 0.587606 0.431585 -0.855856 0.413051 0.408021 -0.746306 0.333689 0.400588 -0.725716 0.432158 0.573270 0.282492 -1.00000 -3.8152 3.8209 -1.2342 5.5388 -186.2739 -148.7297 -183.9065 10.4535 1.5177 5.8425 -13.3039 24.2404 -10.9365 10.4535 1.5177 5.8425 -89.6158 101.5043 -55.0031 -12.7923 -25.1490 7.9506 5.4131 -36.5813 -34.5725 0.2217 -5287.3085 -2646.1132 -2833.6339 325.0723 -18.9363 -9.1540 99.4162 -10.5502 -2.3980 -1194.7018 -1373.8711 -1003.8456 87.4584 32.7004 31.3655 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 06-Nov-2024 0 Single Point 14H2OBF3OH CONF55 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.5603394 RMSD=6.311e-09 Dipole=-1.4353688,1.0818813,1.2320359 Quadrupole=-9.5316511,-7.7274115,17.2590626,1.9936639,8.2054507,5.4213243 PG=C01 [X(B1F3H29O15)] 0 0.5354262287 0.8434007084 -1.5441519744 0 1.1814929631 0.0336286612 -2.5372955363 0 1.241094944 2.0686180901 -1.4304957219 0 -0.7744692367 1.1635908753 -2.0618070582 0 0.4705543154 0.1910873798 -0.2765595151 0 -3.5237664944 1.9903301302 -0.429307542 0 3.4144012262 -1.6214549719 0.1123993624 0 -0.0364727825 -2.5916587437 -2.6349165719 0 0.404405933 -1.7637830796 -2.8792041924 0 0.6425661971 2.6811830629 2.9197165105 0 -0.1279537497 2.236334832 2.5051708674 0 0.224829931 -2.7092973145 -1.696454467 0 0.5238313276 2.5501862013 3.868685941 0 -2.7398921028 2.5810729579 -0.4312280832 0 -2.1275398477 2.1806608161 -1.0678620652 0 3.1493875436 -2.011456663 0.9753103074 0 2.9315394251 -1.237091134 1.5192565625 0 0.0223618721 -0.6700485382 3.3988207462 0 0.8641710399 -0.4517606131 2.9606421505 0 -0.5949492515 -0.0224115426 3.0217942245 0 -2.3751379868 -1.1969183822 -1.9207378177 0 -1.6350902484 -1.7842451828 -2.1852774102 0 -1.9967519989 -0.3091571389 -2.0218311236 0 3.7614578757 -0.7769459032 -1.4550288001 0 2.9007310032 -0.6865716094 -1.8929249947 0 3.9028394932 0.107439029 -1.0532733686 0 -1.3092374686 1.200997409 1.5419670759 0 -1.8669992878 1.8062341383 1.0066215823 0 -0.6628492932 0.8489899975 0.8864030126 0 0.5982806509 -2.5587838714 0.0254899997 0 1.4942992048 -2.4795635374 0.4209368089 0 -0.0255797834 -2.7331535522 0.7661756778 0 -2.9628442351 -1.0407971763 0.7728061316 0 -2.4148112331 -0.3021958432 1.1055555658 0 -2.6733398545 -1.1678541433 -0.1606248727 0 2.1947295865 0.6081888328 1.8307653436 0 1.6017171244 0.479896846 1.0560733818 0 1.8019013988 1.3738953318 2.3013309904 0 -1.2081405739 -2.8222049667 2.0981930775 0 -1.9173361772 -2.3139849362 1.6541413017 0 -0.7501075194 -2.1441953894 2.639040231 0 3.8203793793 1.7304619321 -0.1897782571 0 3.0479933555 2.0349136687 -0.6925610752 0 3.4181657547 1.382778178 0.6322701815 0 -4.8761691547 0.7943968936 -0.1974997233 0 -4.3184178899 0.0764384044 0.1696622447 0 0.4162026941 -0.7895420517 -0.3054022072 0 -5.1618348288 0.4684577979 -1.0601366862