Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua-BF3/ CONF561 water EM64L-G16RevC.01 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 91 91 598 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(BF3H30O15)] C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 307.7972096 0 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1063,1.7051,-1.7781;.0124,1.0973,-3.0391;.9445,2.6412,-1.6324;-1.3355,2.4039,-1.7495;-.0132,.7522,-.6956;-2.9221,-3.2874,-2.443;-2.8508,-.1073,.6161;.9983,-2.1711,-2.5659;.2169,-1.6097,-2.6049;-1.55,-1.1464,2.9386;-1.1741,-1.8609,2.321;1.5493,-1.751,-1.8801;-2.1648,-.5182,2.3548;-2.6172,-3.3068,-1.5303;-1.7378,-3.7518,-1.57;-3.0196,.2588,1.5134;-2.7117,1.1956,1.4737;2.9045,3.1417,1.6011;3.2436,2.6936,.8006;2.7968,4.0602,1.3344;.4537,2.0102,1.7528;.3556,1.5151,.9145;1.3216,2.4765,1.6893;-.3701,-2.8638,1.4175;.5515,-2.5836,1.6279;-.5006,-2.5872,.5033;3.5732,1.8048,-.7281;4.2988,2.1411,-1.2644;2.77,2.0998,-1.1799;-2.1479,2.8465,1.3285;-2.1265,2.9296,.3685;-1.2097,2.71,1.5663;-.163,-4.4435,-1.6436;.3232,-3.6458,-1.9532;.0809,-4.5311,-.7163;.5724,.0514,3.556;.5592,.825,2.9367;1.2146,-.5632,3.1496;2.038,-1.7736,2.0135;2.2147,-1.3741,1.1275;2.7988,-2.3267,2.2178;2.2266,-.7472,-.4552;2.9303,-.0971,-.608;1.4044,-.2045,-.4982;-2.3165,-.7455,-.9166;-2.4036,-1.7119,-1.1356;-.771,.1317,-.7028;-2.7686,-.2765,-1.6263;-.7096,-.6116,3.2429; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372179/Gau-332367.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372179/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF561/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua-BF3/ CONF561 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 3 5 5 5 6 7 7 8 8 8 10 10 10 11 12 13 14 14 15 16 17 18 18 18 19 21 21 21 21 24 24 25 27 27 30 30 33 33 36 36 36 38 39 39 40 42 42 45 45 45 2 3 4 5 29 22 44 47 14 16 45 9 12 34 11 13 49 24 42 16 15 46 33 17 30 19 20 23 27 22 23 32 37 25 26 39 28 29 31 32 34 35 37 38 49 39 40 41 42 43 44 46 47 48 1.4048 1.4148 1.4142 1.4452 1.9572 1.8195 1.7216 0.9795 0.9624 0.9837 1.7441 0.963 0.9748 1.7337 1.0165 1.0551 1.0416 1.5711 1.8699 1.4292 0.9863 1.6569 1.7216 0.9869 1.7506 0.978 0.9625 1.7192 1.7988 0.9785 0.9873 1.8143 1.6785 0.9859 0.964 1.7363 0.9629 0.9676 0.9638 0.9775 0.9842 0.9628 0.991 0.9775 1.4768 1.853 0.9878 0.9625 1.7024 0.9702 0.986 0.9947 1.7899 0.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 1 1 22 22 44 9 9 12 11 11 13 6 6 15 7 7 13 19 19 20 22 22 22 23 23 32 11 11 25 19 19 28 17 17 31 21 15 15 34 37 37 38 36 25 25 25 38 38 40 12 12 12 40 40 43 7 7 7 46 46 47 1 1 1 1 1 1 3 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 24 24 24 27 27 27 30 30 30 32 33 33 33 36 36 36 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 29 22 44 47 44 47 47 12 34 34 13 49 49 15 46 46 13 17 17 20 23 23 23 32 37 32 37 37 25 26 26 28 29 29 31 32 32 30 34 35 35 38 49 49 39 38 40 41 40 41 41 40 43 44 43 44 44 46 47 48 47 48 48 108.4215 107.7847 112.4361 108.448 108.1313 111.5094 122.247 113.5483 120.3563 111.2405 87.9744 115.3992 106.6132 103.6391 101.1978 109.763 107.3251 103.8813 109.0282 104.6775 104.3213 109.2019 103.4099 105.2496 110.6812 104.4325 100.6007 106.2881 105.789 90.866 104.671 128.114 108.8806 113.733 100.0355 107.0365 104.32 116.0322 95.3967 105.0096 99.8514 99.0471 103.4697 163.5265 98.0273 103.1272 104.5705 103.8713 101.9151 101.5295 163.2593 93.4686 98.2031 117.1169 111.4216 126.6154 106.3358 120.5501 120.1569 87.7189 113.4677 103.7363 103.2458 121.4743 88.8665 108.9961 125.3181 105.6444 104.7484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 16 10 8 10 14 16 18 5 18 24 3 8 21 39 5 14 5 10 16 10 8 10 14 16 18 5 18 24 3 8 21 39 5 14 5 10 7 11 12 13 15 17 19 22 23 25 29 34 37 40 44 46 47 49 7 11 12 13 15 17 19 22 23 25 29 34 37 40 44 46 47 49 45 24 42 16 33 30 27 21 21 39 27 33 36 42 42 45 45 36 45 24 42 16 33 30 27 21 21 39 27 33 36 42 42 45 45 36 11 1 1 3 1 1 4 10 1 1 8 6 6 7 6 8 8 1 11 1 1 3 1 1 4 10 1 1 8 6 6 7 6 8 8 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.6794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4216 169.0454 180.7297 176.8741 177.6311 170.6398 181.3868 180.6188 171.63 180.2856 173.2274 173.1088 170.7509 179.1653 181.8388 184.6518 177.0084 186.0065 171.2042 171.7071 176.0867 180.0117 179.0218 182.8614 187.7547 174.1217 172.2302 195.0709 179.4514 179.6632 184.4652 175.6707 178.1031 190.6756 186.1857 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 44 44 44 47 47 47 1 1 1 22 22 22 47 47 47 1 1 1 22 22 22 44 44 44 9 9 12 12 9 9 9 34 34 34 11 11 49 49 13 13 49 49 11 11 13 13 6 6 46 46 6 6 6 15 15 15 7 7 13 13 13 13 13 17 17 17 19 19 19 20 20 20 20 20 23 23 22 23 37 22 22 23 23 32 32 11 11 11 26 26 26 17 31 37 49 36 36 36 25 25 25 38 38 38 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 30 30 36 36 38 38 38 39 39 39 39 39 39 39 39 39 3 3 3 5 5 5 5 5 5 5 5 5 27 27 21 21 21 21 21 21 21 21 21 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 33 33 33 33 42 42 42 42 42 42 16 16 16 16 24 24 24 24 36 36 36 36 33 33 33 33 45 45 45 45 45 45 30 30 30 30 45 45 45 45 45 45 21 21 21 21 21 21 27 27 27 27 32 32 32 36 36 36 36 36 36 39 39 39 39 39 39 32 32 38 38 39 39 39 42 42 42 42 42 42 42 42 42 29 29 29 22 44 47 22 44 47 22 44 47 19 28 23 32 37 23 32 37 23 32 37 12 40 43 12 40 43 12 40 43 7 46 48 7 46 48 7 46 48 15 35 15 35 40 43 44 40 43 44 7 17 7 17 25 26 25 26 37 38 37 38 34 35 34 35 7 47 48 7 47 48 31 32 31 32 46 47 48 46 47 48 22 32 37 22 32 37 28 29 28 29 30 30 30 38 49 38 49 38 49 38 40 41 38 40 41 21 21 39 39 25 40 41 12 43 44 12 43 44 12 43 44 -78.528 164.6971 43.6364 162.0558 59.9006 -65.7702 42.389 -59.7663 174.563 -76.7515 -178.9067 55.4225 -110.5495 131.9516 -62.0085 66.8277 -179.4918 61.2906 -169.8732 -56.1928 170.0088 -61.155 52.5254 -76.3218 162.9899 43.6921 166.9875 46.2992 -72.9987 50.6296 -70.0587 170.6435 -114.3982 114.7405 -5.2003 12.4548 -118.4066 121.6527 113.0825 -17.7788 -137.7196 -0.4259 -105.4848 108.0791 3.0202 103.5734 -99.8447 1.5825 -0.2269 156.355 -102.2178 -6.336 -118.5442 105.4928 -6.7154 119.1352 11.8009 5.4127 -101.9217 98.2493 -8.0573 -14.4473 -120.754 78.637 -174.5852 -31.8779 74.8999 136.9601 -107.6148 13.6165 -111.5292 3.8959 125.1272 17.2098 -88.0927 127.7387 22.4363 58.4085 -71.6663 -176.0509 172.6256 42.5508 -61.8338 -9.1428 -113.8967 101.2767 99.6845 -5.0694 -149.896 51.6078 -57.1006 159.7734 51.0651 28.7951 139.756 -77.6648 46.8796 -56.9385 -65.389 -169.2071 143.1877 39.3696 1.5093 -110.1101 135.8513 109.9495 -1.6699 -115.7085 35.5779 -66.9131 -69.7258 35.7848 -35.265 64.9494 -163.1411 -32.2167 172.3267 61.1431 -126.6427 77.9008 -33.2828 87.9208 -67.5358 -178.7194 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 617 A 598 A 924 617 2110.3352014400 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 7.68D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 43 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00202 0.00266 0.00299 0.00307 0.00332 0.00394 0.00424 0.00508 0.00546 0.00586 0.00635 0.00729 0.00819 0.00843 0.00983 0.01086 0.01101 0.01149 0.01232 0.01287 0.01419 0.01509 0.01582 0.01768 0.01913 0.01979 0.02067 0.02147 0.02304 0.02453 0.02627 0.02870 0.03023 0.03197 0.03323 0.03399 0.03562 0.03753 0.03820 0.03871 0.03935 0.04059 0.04109 0.04178 0.04274 0.04385 0.04536 0.04671 0.04729 0.04929 0.05023 0.05090 0.05197 0.05342 0.05414 0.05506 0.05672 0.05752 0.05850 0.05963 0.06058 0.06149 0.06335 0.06503 0.06564 0.06684 0.06794 0.06838 0.06854 0.07069 0.07220 0.07318 0.07360 0.07413 0.07618 0.07754 0.07791 0.07970 0.08077 0.08109 0.08353 0.08429 0.08513 0.08667 0.08822 0.08970 0.09323 0.09467 0.09691 0.09800 0.10106 0.10243 0.10906 0.11206 0.11519 0.11700 0.12241 0.12499 0.13365 0.13568 0.15618 0.17215 0.18736 0.20889 0.22522 0.32475 0.35940 0.36509 0.38307 0.40255 0.41972 0.42075 0.42410 0.44811 0.45252 0.46696 0.47587 0.48106 0.48454 0.48657 0.49290 0.49602 0.49872 0.50155 0.50410 0.50912 0.51118 0.51716 0.52110 0.52873 0.54439 0.54472 0.54762 0.54790 0.54905 0.54956 0.54994 0.55159 0.55382 0.55986 -8.70526666e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.70500 2.69358 2.70233 2.71305 3.45868 3.40886 3.29373 1.85177 1.82393 1.85811 3.34108 1.83591 1.85084 3.34679 1.92241 1.95716 1.95570 2.99146 3.50045 2.85110 1.86489 3.26866 3.30719 1.86278 3.38814 1.85410 1.82395 3.37220 3.39672 1.85564 1.85872 3.48407 3.26017 1.86225 1.82666 3.35387 1.82474 1.84031 1.83524 1.85058 1.86286 1.82498 1.86952 1.85381 2.86658 3.46021 1.86735 1.82372 3.27158 1.84531 1.86565 1.86885 3.45717 1.82491 1.88738 1.86878 1.95792 1.88426 1.90567 1.95710 2.28308 1.96031 2.01123 1.91977 1.50961 2.05630 1.98000 1.80056 1.94744 1.71444 1.86630 1.81184 1.90094 1.83893 1.90734 1.79514 1.76685 1.82663 1.94700 1.83452 1.73165 1.92810 1.85282 1.52715 1.77566 2.16836 1.92830 2.08144 1.76929 1.90696 1.84262 2.09353 1.74768 1.84866 1.72638 1.72409 1.80013 2.82832 1.93265 1.84996 1.83398 1.82447 1.78956 1.76963 2.90860 1.61576 1.80584 2.08323 1.88900 2.17206 1.85992 2.20930 1.91739 1.50273 2.08924 1.74738 1.80298 2.21064 1.50824 1.96888 2.09564 1.84538 1.78454 3.02278 3.10035 2.89997 3.14317 3.09201 3.05328 2.98371 3.07934 3.15676 3.09819 3.13248 3.18379 2.99545 2.91651 3.15259 3.09638 3.14319 3.09263 3.26974 2.98143 2.96207 3.03594 3.05670 3.11611 3.27437 3.26537 3.05256 2.96216 3.41351 3.13860 3.17731 3.18740 3.06487 3.16019 3.42596 3.27257 -1.52092 2.74590 0.61395 2.89047 1.19899 -1.06572 0.79857 -0.89292 3.12555 -1.28892 -2.98040 1.03807 -1.77751 2.30629 -1.05472 1.10745 -3.10850 0.98701 -3.13401 -1.06677 3.00708 -1.11394 0.95330 -1.02194 3.05670 0.88367 -2.99762 1.08101 -1.09201 1.20232 -1.00223 3.10793 -1.97577 1.97791 -0.00861 0.20141 -2.12809 2.16858 2.08067 -0.24883 -2.23535 0.03803 -1.95557 1.91873 -0.07487 2.07497 -1.34808 0.40613 0.11732 2.97745 -1.55152 -0.07532 -2.00275 1.86439 -0.06304 2.03897 0.12143 0.05894 -1.85860 1.72913 -0.13976 -0.22706 -2.09596 1.43835 -2.88297 -0.56339 1.39848 2.20822 -2.17542 -0.18413 -2.13269 -0.23315 1.75814 0.15302 -1.67159 2.02471 0.20010 0.93340 -1.21137 -2.96323 2.92090 0.77613 -0.97573 -0.09928 -1.82603 1.78826 1.82613 0.09937 -2.56952 0.91337 -1.09994 2.87461 0.86130 0.34613 2.22922 -1.43515 0.74379 -1.06610 -1.21198 -3.02187 2.34908 0.53919 -0.00925 -1.90357 2.27434 1.94462 0.05030 -2.05498 0.88435 -0.88482 -1.27487 0.58071 -0.51672 1.31736 -2.76398 -0.70063 2.77478 0.85643 -2.34685 1.12856 -0.78978 1.49713 -1.31064 3.05420 0.00002 -0.00003 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 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0.00001 -0.00034 -0.00001 0.00008 -0.00006 0.00003 -0.00002 0.00001 -0.00015 0.00006 0.00086 -0.00033 0.00000 -0.00001 -0.00009 0.00003 -0.00002 0.00020 0.00082 0.00000 -0.00012 0.00001 0.00010 -0.00013 0.00001 0.00011 -0.00031 -0.00052 0.00033 0.00004 -0.00218 0.00136 0.00067 -0.00004 0.00082 -0.00345 0.00006 0.00016 0.00013 -0.00001 -0.00031 0.00508 -0.00070 -0.00004 -0.00032 -0.00017 -0.00200 -0.00065 0.00016 -0.00040 0.00016 -0.00097 0.00162 -0.00069 -0.00038 0.00117 -0.00007 0.00081 -0.00130 -0.00010 0.00132 0.00060 0.00004 0.00278 -0.00363 0.00220 0.00003 -0.00019 0.00002 0.00018 -0.00107 0.00153 -0.00204 0.00323 -0.00057 -0.00243 0.00016 0.00405 -0.00376 0.00075 -0.00064 0.00029 0.00002 0.00803 0.00070 -0.00430 -0.00707 0.00012 0.00058 -0.00022 0.00019 0.00098 0.00049 -0.00010 0.00019 -0.00006 -0.00105 0.00040 -0.00118 0.00068 -0.00054 -0.00054 -0.00045 0.00074 0.00266 0.00044 0.00010 0.00076 0.00027 -0.00076 0.00043 0.00037 -0.00013 0.00001 0.00220 -0.00011 -0.00044 -0.00337 0.00126 -0.00017 0.00073 -0.00112 0.00064 -0.00089 -0.00007 -0.00089 -0.00077 -0.00083 -0.00274 0.00000 -0.00127 -0.00266 0.00008 -0.00119 -0.00257 0.00017 -0.00110 -0.00226 -0.00247 0.00281 0.00120 0.00013 0.00244 0.00083 -0.00025 0.00261 0.00100 -0.00007 0.00290 -0.00143 -0.00081 0.00453 0.00020 0.00082 0.00390 -0.00043 0.00019 -0.00050 -0.00715 -0.00478 0.00002 -0.00662 -0.00425 -0.00203 -0.00868 -0.00631 0.00378 0.00326 0.00213 0.00160 0.00023 -0.00113 -0.00042 -0.00018 -0.00155 -0.00083 0.00220 0.00262 0.00270 0.00312 0.00278 0.00269 0.00248 0.00238 -0.00151 -0.00138 -0.00176 -0.00163 -0.00568 -0.00604 -0.00748 -0.00785 0.00586 0.00646 0.00448 0.00855 0.00915 0.00717 0.00150 0.00110 0.00063 0.00023 -0.00580 0.00033 -0.00064 -0.00649 -0.00036 -0.00133 -0.00122 -0.00063 -0.00032 -0.00255 -0.00196 -0.00165 0.00072 0.00161 -0.00086 0.00003 0.00594 0.00569 0.00604 0.00061 0.00056 -0.00011 -0.00016 -0.00001 -0.00006 -0.00164 -0.00123 -0.00186 -0.00081 -0.00040 -0.00103 -0.00549 -0.00704 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-0.00004 -0.00000 -0.00008 -0.00019 -0.00036 -0.00047 0.00063 0.00014 0.00018 0.00074 0.00024 0.00028 0.00026 0.00030 0.00029 0.00033 -0.00053 -0.00009 -0.00009 -0.00058 -0.00014 -0.00013 0.00011 -0.00028 0.00023 -0.00006 -0.00044 0.00006 0.00043 0.00032 0.00024 0.00013 0.00074 0.00090 0.00073 -0.00002 -0.00005 -0.00016 -0.00018 0.00012 0.00010 -0.00032 -0.00018 -0.00033 -0.00058 -0.00044 -0.00059 -0.00102 -0.00078 -0.00004 -0.00011 0.00020 0.00002 -0.00008 -0.00024 -0.00032 -0.00035 -0.00020 -0.00028 -0.00030 0.00004 -0.00004 -0.00006 2.70514 2.69349 2.70232 2.71295 3.45867 3.40906 3.29382 1.85178 1.82393 1.85806 3.34146 1.83592 1.85081 3.34672 1.92247 1.95715 1.95567 2.99120 3.50098 2.85117 1.86485 3.26877 3.30750 1.86279 3.38799 1.85412 1.82395 3.37204 3.39649 1.85563 1.85872 3.48382 3.26021 1.86222 1.82668 3.35417 1.82474 1.84031 1.83525 1.85059 1.86284 1.82497 1.86951 1.85382 2.86667 3.46031 1.86732 1.82370 3.27168 1.84529 1.86561 1.86882 3.45710 1.82491 1.88735 1.86873 1.95791 1.88432 1.90567 1.95715 2.28336 1.96001 2.01124 1.91989 1.50944 2.05647 1.98011 1.80054 1.94798 1.71419 1.86623 1.81183 1.90088 1.83888 1.90759 1.79518 1.76683 1.82663 1.94694 1.83444 1.73135 1.92806 1.85290 1.52730 1.77560 2.16807 1.92855 2.08138 1.76929 1.90683 1.84255 2.09343 1.74781 1.84863 1.72613 1.72417 1.80010 2.82844 1.93243 1.84987 1.83396 1.82446 1.78949 1.76967 2.90866 1.61577 1.80567 2.08349 1.88889 2.17191 1.86002 2.20961 1.91729 1.50257 2.08905 1.74747 1.80301 2.21113 1.50798 1.96878 2.09531 1.84537 1.78461 3.02281 3.10034 2.89971 3.14318 3.09214 3.05350 2.98367 3.07934 3.15721 3.09770 3.13262 3.18384 2.99552 2.91652 3.15295 3.09654 3.14305 3.09255 3.26959 2.98173 2.96166 3.03604 3.05692 3.11604 3.27483 3.26560 3.05261 2.96208 3.41379 3.13891 3.17724 3.18735 3.06491 3.16052 3.42582 3.27276 -1.52097 2.74591 0.61387 2.89021 1.19908 -1.06591 0.79835 -0.89277 3.12541 -1.28923 -2.98036 1.03783 -1.77789 2.30595 -1.05433 1.10754 -3.10847 0.98731 -3.13401 -1.06683 3.00749 -1.11382 0.95335 -1.02195 3.05636 0.88357 -2.99717 1.08114 -1.09165 1.20268 -1.00220 3.10819 -1.97562 1.97784 -0.00857 0.20147 -2.12826 2.16851 2.08063 -0.24909 -2.23551 0.03856 -1.95474 1.91923 -0.07408 2.07527 -1.34761 0.40653 0.11713 2.97744 -1.55160 -0.07506 -2.00247 1.86460 -0.06281 2.03950 0.12206 0.05953 -1.85791 1.72894 -0.13991 -0.22710 -2.09596 1.43827 -2.88316 -0.56375 1.39801 2.20885 -2.17528 -0.18395 -2.13196 -0.23291 1.75843 0.15328 -1.67129 2.02500 0.20043 0.93287 -1.21146 -2.96332 2.92033 0.77600 -0.97586 -0.09916 -1.82631 1.78849 1.82607 0.09893 -2.56946 0.91381 -1.09962 2.87485 0.86143 0.34687 2.23011 -1.43442 0.74377 -1.06614 -1.21215 -3.02206 2.34920 0.53928 -0.00957 -1.90375 2.27401 1.94405 0.04986 -2.05556 0.88333 -0.88560 -1.27490 0.58060 -0.51652 1.31739 -2.76406 -0.70088 2.77446 0.85609 -2.34705 1.12829 -0.79008 1.49717 -1.31068 3.05413 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000004 0.001793 0.000357 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.338758e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 3 5 5 5 6 7 7 8 8 8 10 10 10 11 12 13 14 14 15 16 17 18 18 18 19 21 21 21 21 24 24 25 27 27 30 30 33 33 36 36 36 38 39 39 40 42 42 45 45 45 2 3 4 5 29 22 44 47 14 16 45 9 12 34 11 13 49 24 42 16 15 46 33 17 30 19 20 23 27 22 23 32 37 25 26 39 28 29 31 32 34 35 37 38 49 39 40 41 42 43 44 46 47 48 1.4314 1.4254 1.43 1.4357 1.8303 1.8039 1.743 0.9799 0.9652 0.9833 1.768 0.9715 0.9794 1.771 1.0173 1.0357 1.0349 1.583 1.8524 1.5087 0.9869 1.7297 1.7501 0.9857 1.7929 0.9811 0.9652 1.7845 1.7975 0.982 0.9836 1.8437 1.7252 0.9855 0.9666 1.7748 0.9656 0.9739 0.9712 0.9793 0.9858 0.9657 0.9893 0.981 1.5169 1.8311 0.9882 0.9651 1.7312 0.9765 0.9873 0.989 1.8295 0.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 1 1 22 22 44 9 9 12 11 11 13 6 6 15 7 7 13 19 19 20 22 22 22 23 23 32 11 11 25 19 19 28 17 17 31 21 15 15 34 37 37 38 36 25 25 25 38 38 40 12 12 12 40 40 43 7 7 7 46 46 47 1 1 1 1 1 1 3 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 24 24 24 27 27 27 30 30 30 32 33 33 33 36 36 36 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 29 22 44 47 44 47 47 12 34 34 13 49 49 15 46 46 13 17 17 20 23 23 23 32 37 32 37 37 25 26 26 28 29 29 31 32 32 30 34 35 35 38 49 49 39 38 40 41 40 41 41 40 43 44 43 44 44 46 47 48 47 48 48 108.1389 107.0734 112.1808 107.9603 109.1868 112.1336 130.8109 112.3175 115.2349 109.9945 86.4943 117.8174 113.4454 103.1647 111.5799 98.2301 106.9312 103.8106 108.9158 105.363 109.2827 102.8542 101.2333 104.658 111.555 105.1102 99.216 110.472 106.1589 87.4991 101.7381 124.238 110.4833 119.2576 101.3729 109.2606 105.5744 119.9502 100.1346 105.9204 98.9141 98.783 103.1398 162.0508 110.7329 105.9947 105.0794 104.5346 102.5345 101.3925 166.6504 92.576 103.4667 119.3601 108.2316 124.4499 106.5658 126.5834 109.8582 86.0998 119.7045 100.1174 103.303 126.6602 86.4157 112.8084 120.0713 105.7327 102.2467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 16 10 8 10 14 16 18 5 18 24 3 8 21 39 5 14 5 10 16 10 8 10 14 16 18 5 18 24 3 8 21 39 5 14 5 7 11 12 13 15 17 19 22 23 25 29 34 37 40 44 46 47 49 7 11 12 13 15 17 19 22 23 25 29 34 37 40 44 46 47 45 24 42 16 33 30 27 21 21 39 27 33 36 42 42 45 45 36 45 24 42 16 33 30 27 21 21 39 27 33 36 42 42 45 45 11 1 1 3 1 1 4 10 1 1 8 6 6 7 6 8 8 1 11 1 1 3 1 1 4 10 1 1 8 6 6 7 6 8 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.1925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.6372 166.1558 180.0902 177.1591 174.9402 170.9541 176.4331 180.8688 177.5133 179.4778 182.4179 171.6268 167.104 180.6299 177.4093 180.0918 177.1944 187.3424 170.8235 169.7141 173.9467 175.1362 178.5399 187.6075 187.0918 174.8986 169.7193 195.58 179.8287 182.0462 182.6245 175.6042 181.0656 196.2931 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 44 44 44 47 47 47 1 1 1 22 22 22 47 47 47 1 1 1 22 22 22 44 44 44 9 9 12 12 9 9 9 34 34 34 11 11 49 49 13 13 49 49 11 11 13 13 6 6 46 46 6 6 6 15 15 15 7 7 13 13 13 13 13 17 17 17 19 19 19 20 20 20 20 20 23 23 22 23 37 22 22 23 23 32 32 11 11 11 26 26 26 17 31 37 49 36 36 36 25 25 25 38 38 38 41 41 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 30 30 36 36 38 38 38 39 39 39 39 39 39 39 39 3 3 3 5 5 5 5 5 5 5 5 5 27 27 21 21 21 21 21 21 21 21 21 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 33 33 33 33 42 42 42 42 42 42 16 16 16 16 24 24 24 24 36 36 36 36 33 33 33 33 45 45 45 45 45 45 30 30 30 30 45 45 45 45 45 45 21 21 21 21 21 21 27 27 27 27 32 32 32 36 36 36 36 36 36 39 39 39 39 39 39 32 32 38 38 39 39 39 42 42 42 42 42 42 42 42 29 29 29 22 44 47 22 44 47 22 44 47 19 28 23 32 37 23 32 37 23 32 37 12 40 43 12 40 43 12 40 43 7 46 48 7 46 48 7 46 48 15 35 15 35 40 43 44 40 43 44 7 17 7 17 25 26 25 26 37 38 37 38 34 35 34 35 7 47 48 7 47 48 31 32 31 32 46 47 48 46 47 48 22 32 37 22 32 37 28 29 28 29 30 30 30 38 49 38 49 38 49 38 40 41 38 40 41 21 21 39 39 25 40 41 12 43 44 12 43 44 12 43 -87.1422 157.3286 35.177 165.612 68.6972 -61.0614 45.7544 -51.1603 179.081 -73.8498 -170.7646 59.4768 -101.8437 132.1407 -60.4309 63.4523 -178.1039 56.5515 -179.5654 -61.1215 172.2931 -63.8238 54.6201 -58.5528 175.1358 50.6307 -171.7509 61.9376 -62.5674 68.8879 -57.4236 178.0714 -113.2033 113.3261 -0.4931 11.5402 -121.9304 124.2504 119.2136 -14.257 -128.0762 2.179 -112.0461 109.9353 -4.2898 118.8872 -77.2393 23.2697 6.7219 170.5954 -88.8957 -4.3158 -114.7494 106.8217 -3.6119 116.8242 6.9574 3.3772 -106.4897 99.072 -8.0077 -13.0098 -120.0895 82.4112 -165.1821 -32.2799 80.1268 126.5216 -124.6424 -10.5498 -122.1944 -13.3584 100.7342 8.7675 -95.7751 116.0076 11.465 53.4798 -69.4065 -169.7807 167.3555 44.4692 -55.905 -5.6881 -104.6238 102.4598 104.6293 5.6936 -147.2228 52.3324 -63.0217 164.7031 49.349 19.8319 127.7246 -82.2283 42.6162 -61.0828 -69.4416 -173.1406 134.5921 30.8931 -0.5297 -109.0665 130.3101 111.4187 2.8819 -117.7415 50.6694 -50.6965 -73.0445 33.2724 -29.6059 75.4794 -158.3642 -40.1434 158.983 49.0699 -134.4644 64.662 -45.2511 85.7792 -75.0944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0587792384 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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4.750324 3.828270 5.259901 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8973,-1.3129,1.5975;-.0761,-2.4726,1.7699;-2.1936,-1.7436,1.1904;-1.0215,-.6919,2.8796;-.3669,-.415,.6107;4.9036,-1.0564,1.381;1.4191,1.9014,2.0058;1.1542,-3.3091,-.6814;.8456,-3.096,.2148;1.3547,3.2959,-.4998;1.9205,2.5172,-.8293;.5643,-2.7757,-1.2532;1.1531,3.12,.5007;4.4274,-.4954,.7564;4.1407,-1.0981,.0295;.9833,2.7817,1.9612;.0397,2.6046,2.1846;-4.4098,.4217,-1.2816;-4.0766,-.4972,-1.3673;-5.1585,.3623,-.6754;-2.1903,1.563,-.0893;-1.5744,.819,.0879;-3.0043,1.1604,-.4671;2.6034,1.2583,-1.5036;1.9197,.9962,-2.1631;2.6386,.5341,-.8644;-3.1516,-2.0379,-1.405;-3.6064,-2.8688,-1.5928;-2.8705,-2.0918,-.4741;-1.6392,2.123,2.5895;-1.4735,1.2012,2.8463;-1.9944,2.0405,1.6806;3.5222,-2.0446,-1.3063;2.6792,-2.4908,-1.0571;3.2774,-1.4096,-1.9915;-.7222,2.9117,-1.9212;-1.3353,2.4455,-1.3003;-.3677,2.201,-2.497;.5142,.7699,-3.223;.0973,-.0572,-2.8788;.6516,.6358,-4.1688;-.4652,-1.3946,-1.9341;-1.3968,-1.6788,-2.0043;-.4151,-1.0015,-1.0299;2.046,.2578,1.8282;2.9269,-.0016,1.4612;.519,-.0998,.8862;1.926,-.2766,2.6235;.476,3.2085,-1.0395; 0.2247422 0.1889992 0.1744866 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= 609 609 609 609 609 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 8.80D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 610 610 610 610 610 MxSgAt= 49 MxSgA2= 49. 1 1.55259004e-01 -9.58600310e-01 -2.97638954e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.000017759 -0.004325328 0.007195219 0.000897474 -0.005563527 -0.009160455 0.008517495 0.005466850 0.001493712 -0.007856020 0.004892112 0.002100376 0.000700635 -0.002117517 0.003799052 -0.001821929 -0.000458339 -0.002985539 0.000441733 -0.000614576 -0.001725500 0.000798264 -0.002559614 -0.001522127 -0.002976792 0.002978332 -0.001273194 0.000081409 -0.001075719 0.000878110 -0.001151719 0.001019295 0.001054046 0.002648114 0.001849234 0.002602958 0.001532305 -0.001472542 0.001806597 -0.001208599 -0.000656615 0.002082706 0.001374176 -0.001113074 0.000015416 -0.002723997 0.001142507 -0.000137497 -0.000340547 0.000740776 0.000259108 0.000362606 -0.000124347 0.002742148 0.001349850 -0.001631874 -0.002392727 0.000008051 0.003418798 -0.000109357 -0.000858384 0.001490743 0.001927642 -0.000695533 -0.000888236 -0.004073418 -0.000503428 -0.000575705 0.000259826 -0.000299559 -0.002073043 0.000084003 0.001171533 0.000215035 0.000724505 -0.001272143 -0.000287569 -0.003412654 0.000396059 -0.002593052 0.002240643 0.002776011 0.000662975 -0.001305628 -0.005223317 0.001108843 -0.002228457 -0.002282657 0.000522839 0.002177499 0.000167440 0.000536290 -0.005130880 0.003258038 -0.000512710 0.001006836 -0.001006377 -0.001501148 -0.000644656 0.001447003 0.001307406 -0.001103322 0.000861133 -0.000990366 0.003042453 0.001184953 0.000621028 0.002601491 0.000491090 0.001487925 -0.000574043 0.001316354 -0.001726686 -0.000990731 -0.001387366 0.000368964 0.002386708 0.000854601 0.000566052 -0.001835352 0.002070846 -0.001330498 0.000884457 0.000541311 -0.002840906 -0.000228685 0.002182246 0.002365320 -0.000221668 -0.002580677 0.002515263 -0.001067319 0.000791628 -0.000539800 0.001679764 -0.000144380 0.001051753 0.000484207 -0.000706958 0.000745395 -0.000989963 -0.000838789 0.001360884 -0.001931163 -0.002360946 -0.000861829 -0.000485144 0.009160455 0.002305674 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.94266996303 -1471.94269796596 -0.000028002929 -1471.94269790540 0.000000060552 -1471.94269833195 -0.000000426548 -1471.94269833591 -0.000000003958 -1471.94269833633 -0.000000000418 -1471.94269833643 -0.000000000097 -1471.94269834 7 1.467076419852e+03 -7.735480300148e+03 2.670109149339e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT85751.700S Fri Jul 19 07:49:32 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.999097 -0.454658 -0.443834 -0.458485 -0.974654 0.314409 0.435253 -0.689083 0.325079 -0.699181 0.454113 0.384716 0.515656 -0.751913 0.423654 -0.804027 0.417483 -0.730476 0.407722 0.311930 -0.903808 0.398523 0.498245 -0.664379 0.402838 0.318381 -0.672231 0.349712 0.321915 -0.644845 0.289935 0.357632 -0.720922 0.423685 0.304160 -0.732858 0.419804 0.366885 -0.778312 0.417863 0.358335 -0.768026 0.371924 0.383650 -0.868332 0.501252 0.485062 0.328743 0.472369 -0.00000 -24.64645 -24.64182 -24.64146 -19.16935 -19.13905 -19.13463 -19.13176 -19.13023 -19.12540 -19.12460 -19.12393 -19.12377 -19.12333 -19.12263 -19.12069 -19.12061 -19.11958 -19.11297 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2.25169 2.25653 2.26467 2.27793 2.29293 2.31259 2.32198 2.33704 2.34538 2.35323 2.36834 2.38160 2.39083 2.39841 2.41531 2.42229 2.44277 2.46894 2.48749 2.50024 2.52717 2.55517 2.58088 2.59355 2.61687 2.61925 2.63132 2.65007 2.68898 2.69751 2.70553 2.71424 2.72145 2.72840 2.73368 2.74532 2.74882 2.75366 2.76492 2.78648 2.79440 2.80347 2.81784 2.82819 2.84632 2.85516 2.87744 2.88665 2.90151 2.90799 2.95763 2.96611 3.07353 3.07503 3.08711 3.09136 3.09880 3.10026 3.10432 3.10533 3.10897 3.11864 3.11981 3.12542 3.12898 3.13263 3.13568 3.14045 3.14308 3.15159 3.15407 3.15874 3.15907 3.16989 3.17565 3.18201 3.18627 3.19076 3.19338 3.21642 3.27732 3.28996 3.30095 3.31050 3.31178 3.31903 3.32204 3.32828 3.33406 3.33941 3.34448 3.35297 3.35489 3.35902 3.36935 3.39116 3.51142 3.56344 3.67039 3.67845 3.69062 3.70062 3.70794 3.72015 3.72768 3.73179 3.73721 3.74376 3.76086 3.77126 3.78652 3.79629 3.80861 3.81506 3.83409 3.85550 3.85846 3.89344 3.90022 3.90391 3.90716 3.91283 3.91779 3.92781 3.92902 3.93398 3.94215 3.94578 3.95443 3.95999 3.96380 3.96976 3.97390 3.99830 4.00552 4.02611 4.10198 4.20952 4.23987 4.39957 4.65136 4.67082 4.98370 4.99795 5.01604 5.01910 5.02667 5.03158 5.03722 5.04648 5.05445 5.05848 5.10016 5.13749 5.16079 5.21329 5.25580 5.38732 5.39215 5.40031 5.40759 5.42243 5.42652 5.44136 5.44760 5.45970 5.47583 5.48611 5.49229 5.50399 5.51913 5.64705 5.65063 5.66152 5.66208 5.66710 5.67261 5.68040 5.68813 5.69858 5.70281 5.70723 5.72500 5.72868 5.74463 5.77598 5.81169 6.34338 6.37921 6.42195 6.43938 6.44659 6.47864 6.48908 6.65729 6.68070 14.59860 49.88619 49.89011 49.89549 49.90800 49.91633 49.92048 49.92492 49.93140 49.93199 49.94110 49.95003 49.95760 49.96849 49.99532 50.01177 66.84870 66.86362 66.87249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.007312 -0.457231 -0.448530 -0.469749 -0.879851 0.325034 0.412253 -0.666695 0.298853 -0.662616 0.451270 0.343605 0.503629 -0.757072 0.424896 -0.786103 0.402024 -0.740037 0.407146 0.318128 -0.889619 0.389132 0.483357 -0.641106 0.378511 0.322927 -0.680356 0.348263 0.328170 -0.654929 0.293142 0.351965 -0.739947 0.433499 0.304944 -0.738008 0.411244 0.373602 -0.756876 0.401621 0.356881 -0.784898 0.389437 0.377804 -0.842833 0.483458 0.469004 0.330365 0.474978 -0.00000 -1.60224174e-01 -1.61352597e+00 -2.60221967e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4072 -4.1012 -6.6142 7.7931 -117.7494 -162.5687 -126.1893 15.0566 15.2811 -0.2015 17.7531 -27.0662 9.3131 15.0566 15.2811 -0.2015 -138.9518 -47.2643 -111.7699 -60.3539 -90.0140 47.9829 72.7136 -43.0989 -19.7633 -58.0651 -3442.7923 -3394.7877 -2052.2333 140.0026 234.4300 254.0563 -31.8584 28.4571 -83.6716 -1140.5930 -1070.7048 -1061.7443 -17.1816 130.0647 59.5734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.9426983 1.922E-9 1.155E-5 16.8086118,-0.6287259,-16.1798859,11.948,9.8654198,-7.4509396 C01 [X(B1F3H30O15)] 2.7338763 -1.343011 -0.3506092 0.000045006 0.000034318 0.000016250 0.000005161 -0.000014864 -0.000018240 -0.000025458 -0.000032071 0.000000805 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1923,1.4192,-1.6974;-.2411,.678,-2.921;.9424,2.2805,-1.7454;-1.3648,2.2366,-1.6546;-.087,.5636,-.5493;-3.0188,-3.6382,-2.1405;-3.0106,-.02,.7212;1.3593,-1.6992,-2.818;.7432,-.9611,-2.9577;-1.6682,-1.0764,3.0254;-1.3707,-1.8103,2.3869;1.8604,-1.4239,-2.0228;-2.2523,-.419,2.4781;-2.5458,-3.4841,-1.3134;-1.5976,-3.668,-1.5164;-3.1321,.425,1.5895;-2.7578,1.3279,1.4615;3.0028,3.169,1.522;3.2904,2.7423,.6867;2.9403,4.1098,1.3154;.514,1.9863,1.7619;.388,1.4679,.9375;1.3749,2.4518,1.6636;-.667,-2.8693,1.4438;.2833,-2.6423,1.5718;-.8631,-2.6551,.5218;3.5102,1.7658,-.8063;4.2295,1.9729,-1.4163;2.6876,1.987,-1.2784;-2.0271,2.9204,1.081;-1.9147,2.8092,.1228;-1.1268,2.7592,1.4309;.1221,-3.91,-1.7322;.5405,-3.1091,-2.1262;.495,-3.9769,-.8438;.6035,-.0505,3.5433;.6344,.738,2.9466;1.1641,-.7199,3.0961;1.8808,-1.9938,1.9932;2.1764,-1.5512,1.1607;2.5862,-2.6015,2.2472;2.3048,-.7361,-.3613;2.9409,-.0026,-.4652;1.4283,-.2825,-.3895;-2.4932,-.8222,-.767;-2.543,-1.79,-.9641;-.8693,-.0242,-.4967;-2.8107,-.3763,-1.5625;-.7856,-.6033,3.2866; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua-BF3/ CONF561 water EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1923,1.4192,-1.6974;-.2411,.678,-2.921;.9424,2.2805,-1.7454;-1.3648,2.2366,-1.6546;-.0871,.5636,-.5493;-3.0188,-3.6382,-2.1405;-3.0106,-.02,.7212;1.3593,-1.6992,-2.818;.7432,-.9611,-2.9577;-1.6682,-1.0764,3.0254;-1.3706,-1.8103,2.3869;1.8604,-1.4239,-2.0228;-2.2523,-.419,2.4781;-2.5457,-3.4841,-1.3134;-1.5976,-3.668,-1.5164;-3.1321,.425,1.5895;-2.7578,1.3279,1.4615;3.0028,3.169,1.522;3.2904,2.7423,.6867;2.9403,4.1098,1.3154;.514,1.9863,1.7619;.388,1.4679,.9375;1.3749,2.4518,1.6636;-.667,-2.8693,1.4438;.2833,-2.6423,1.5718;-.8631,-2.6551,.5218;3.5102,1.7658,-.8063;4.2295,1.9729,-1.4163;2.6876,1.987,-1.2784;-2.0271,2.9204,1.081;-1.9147,2.8092,.1228;-1.1268,2.7592,1.4309;.1221,-3.91,-1.7322;.5405,-3.1091,-2.1262;.495,-3.9769,-.8438;.6035,-.0505,3.5433;.6344,.738,2.9466;1.1641,-.7199,3.0961;1.8808,-1.9938,1.9932;2.1764,-1.5512,1.1607;2.5862,-2.6015,2.2472;2.3048,-.7361,-.3613;2.9409,-.0026,-.4652;1.4283,-.2825,-.3895;-2.4932,-.8222,-.767;-2.543,-1.79,-.9641;-.8693,-.0242,-.4967;-2.8107,-.3763,-1.5625;-.7856,-.6033,3.2866; Optimization 15-agua-BF3/ CONF561 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF561/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 3 5 5 5 6 7 7 8 8 8 10 10 10 11 12 13 14 14 15 16 17 18 18 18 19 21 21 21 21 24 24 25 27 27 30 30 33 33 36 36 36 38 39 39 40 42 42 45 45 45 2 3 4 5 29 22 44 47 14 16 45 9 12 34 11 13 49 24 42 16 15 46 33 17 30 19 20 23 27 22 23 32 37 25 26 39 28 29 31 32 34 35 37 38 49 39 40 41 42 43 44 46 47 48 1.4314 1.4254 1.43 1.4357 1.8303 1.8039 1.743 0.9799 0.9652 0.9833 1.768 0.9715 0.9794 1.771 1.0173 1.0357 1.0349 1.583 1.8524 1.5087 0.9869 1.7297 1.7501 0.9857 1.7929 0.9811 0.9652 1.7845 1.7975 0.982 0.9836 1.8437 1.7252 0.9855 0.9666 1.7748 0.9656 0.9739 0.9712 0.9793 0.9858 0.9657 0.9893 0.981 1.5169 1.8311 0.9882 0.9651 1.7312 0.9765 0.9873 0.989 1.8295 0.9657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 4 1 1 1 1 22 22 44 9 9 12 11 11 13 6 6 15 7 7 13 19 19 20 22 22 22 23 23 32 11 11 25 19 19 28 17 17 31 21 15 15 34 37 37 38 36 25 25 25 38 38 40 12 12 12 40 40 43 7 7 7 46 46 47 1 1 1 1 1 1 3 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 21 21 21 24 24 24 27 27 27 30 30 30 32 33 33 33 36 36 36 38 39 39 39 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 29 22 44 47 44 47 47 12 34 34 13 49 49 15 46 46 13 17 17 20 23 23 23 32 37 32 37 37 25 26 26 28 29 29 31 32 32 30 34 35 35 38 49 49 39 38 40 41 40 41 41 40 43 44 43 44 44 46 47 48 47 48 48 108.1389 107.0734 112.1808 107.9603 109.1868 112.1336 130.8109 112.3175 115.2349 109.9945 86.4943 117.8174 113.4454 103.1647 111.5799 98.2301 106.9312 103.8106 108.9158 105.363 109.2827 102.8542 101.2333 104.658 111.555 105.1102 99.216 110.472 106.1589 87.4991 101.7381 124.238 110.4833 119.2576 101.3729 109.2606 105.5744 119.9502 100.1346 105.9204 98.9141 98.783 103.1398 162.0508 110.7329 105.9947 105.0794 104.5346 102.5345 101.3925 166.6504 92.576 103.4667 119.3601 108.2316 124.4499 106.5658 126.5834 109.8582 86.0998 119.7045 100.1174 103.303 126.6602 86.4157 112.8084 120.0713 105.7327 102.2467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 16 10 8 10 14 16 18 5 18 24 3 8 21 39 5 14 5 10 16 10 8 10 14 16 18 5 18 24 3 8 21 39 5 14 5 10 7 11 12 13 15 17 19 22 23 25 29 34 37 40 44 46 47 49 7 11 12 13 15 17 19 22 23 25 29 34 37 40 44 46 47 49 45 24 42 16 33 30 27 21 21 39 27 33 36 42 42 45 45 36 45 24 42 16 33 30 27 21 21 39 27 33 36 42 42 45 45 36 11 1 1 3 1 1 4 10 1 1 8 6 6 7 6 8 8 1 11 1 1 3 1 1 4 10 1 1 8 6 6 7 6 8 8 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.1925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.6372 166.1558 180.0902 177.1591 174.9402 170.9541 176.4331 180.8688 177.5133 179.4778 182.4179 171.6268 167.104 180.6299 177.4093 180.0918 177.1944 187.3424 170.8235 169.7141 173.9467 175.1362 178.5399 187.6075 187.0918 174.8986 169.7193 195.58 179.8287 182.0462 182.6245 175.6042 181.0656 196.2931 187.5046 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2 4 5 2 2 2 3 3 3 4 4 4 1 1 1 1 1 44 44 44 47 47 47 1 1 1 22 22 22 47 47 47 1 1 1 22 22 22 44 44 44 9 9 12 12 9 9 9 34 34 34 11 11 49 49 13 13 49 49 11 11 13 13 6 6 46 46 6 6 6 15 15 15 7 7 13 13 13 13 13 17 17 17 19 19 19 20 20 20 20 20 23 23 22 23 37 22 22 23 23 32 32 11 11 11 26 26 26 17 31 37 49 36 36 36 25 25 25 38 38 38 41 41 41 1 1 1 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 30 30 36 36 38 38 38 39 39 39 39 39 39 39 39 39 3 3 3 5 5 5 5 5 5 5 5 5 27 27 21 21 21 21 21 21 21 21 21 42 42 42 42 42 42 42 42 42 45 45 45 45 45 45 45 45 45 33 33 33 33 42 42 42 42 42 42 16 16 16 16 24 24 24 24 36 36 36 36 33 33 33 33 45 45 45 45 45 45 30 30 30 30 45 45 45 45 45 45 21 21 21 21 21 21 27 27 27 27 32 32 32 36 36 36 36 36 36 39 39 39 39 39 39 32 32 38 38 39 39 39 42 42 42 42 42 42 42 42 42 29 29 29 22 44 47 22 44 47 22 44 47 19 28 23 32 37 23 32 37 23 32 37 12 40 43 12 40 43 12 40 43 7 46 48 7 46 48 7 46 48 15 35 15 35 40 43 44 40 43 44 7 17 7 17 25 26 25 26 37 38 37 38 34 35 34 35 7 47 48 7 47 48 31 32 31 32 46 47 48 46 47 48 22 32 37 22 32 37 28 29 28 29 30 30 30 38 49 38 49 38 49 38 40 41 38 40 41 21 21 39 39 25 40 41 12 43 44 12 43 44 12 43 44 -87.1422 157.3286 35.177 165.612 68.6972 -61.0614 45.7544 -51.1603 179.081 -73.8498 -170.7646 59.4768 -101.8437 132.1407 -60.4309 63.4523 -178.1039 56.5515 -179.5654 -61.1215 172.2931 -63.8238 54.6201 -58.5528 175.1358 50.6307 -171.7509 61.9376 -62.5674 68.8879 -57.4236 178.0714 -113.2033 113.3261 -0.4931 11.5402 -121.9304 124.2504 119.2136 -14.257 -128.0762 2.179 -112.0461 109.9353 -4.2898 118.8872 -77.2393 23.2697 6.7219 170.5954 -88.8957 -4.3158 -114.7494 106.8217 -3.6119 116.8242 6.9574 3.3772 -106.4897 99.072 -8.0077 -13.0098 -120.0895 82.4112 -165.1821 -32.2799 80.1268 126.5216 -124.6424 -10.5498 -122.1944 -13.3584 100.7342 8.7675 -95.7751 116.0076 11.465 53.4798 -69.4065 -169.7807 167.3555 44.4692 -55.905 -5.6881 -104.6238 102.4598 104.6293 5.6936 -147.2228 52.3324 -63.0217 164.7031 49.349 19.8319 127.7246 -82.2283 42.6162 -61.0828 -69.4416 -173.1406 134.5921 30.8931 -0.5297 -109.0665 130.3101 111.4187 2.8819 -117.7415 50.6694 -50.6965 -73.0445 33.2724 -29.6059 75.4794 -158.3642 -40.1434 158.983 49.0699 -134.4644 64.662 -45.2511 85.7792 -75.0944 174.9925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00037 0.00064 0.00080 0.00107 0.00116 0.00134 0.00157 0.00190 0.00198 0.00219 0.00236 0.00254 0.00291 0.00304 0.00334 0.00367 0.00376 0.00397 0.00417 0.00449 0.00470 0.00485 0.00494 0.00541 0.00568 0.00611 0.00632 0.00646 0.00674 0.00698 0.00720 0.00776 0.00789 0.00822 0.00830 0.00840 0.00904 0.00919 0.00970 0.00982 0.01057 0.01070 0.01092 0.01115 0.01135 0.01165 0.01188 0.01224 0.01253 0.01309 0.01318 0.01377 0.01395 0.01490 0.01533 0.01542 0.01581 0.01626 0.01673 0.01686 0.01710 0.01779 0.01802 0.01846 0.01904 0.01916 0.01989 0.02033 0.02110 0.02164 0.02245 0.02396 0.02460 0.02578 0.02706 0.02747 0.02915 0.02933 0.03121 0.03355 0.03637 0.03911 0.04148 0.04390 0.04446 0.04689 0.04898 0.05389 0.05404 0.05501 0.05620 0.05709 0.06014 0.06152 0.06577 0.06652 0.06864 0.07420 0.07715 0.08572 0.09297 0.11345 0.14295 0.15686 0.16999 0.19685 0.22974 0.26546 0.29495 0.30592 0.32082 0.34628 0.37114 0.38546 0.39685 0.41087 0.43048 0.43359 0.43562 0.44130 0.44592 0.45043 0.45239 0.45271 0.45700 0.45959 0.46126 0.46715 0.46915 0.47529 0.48751 0.49388 0.49586 0.52485 0.52496 0.52630 0.52642 0.52728 0.52739 0.53229 Angle between quadratic step and forces= 73.42 degrees. 1 2 0.00081818 0.00000099 0.00000086 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 2.70500 2.69358 2.70233 2.71305 3.45868 3.40886 3.29373 1.85177 1.82393 1.85811 3.34108 1.83591 1.85084 3.34679 1.92241 1.95716 1.95570 2.99146 3.50045 2.85110 1.86489 3.26866 3.30719 1.86278 3.38814 1.85410 1.82395 3.37220 3.39672 1.85564 1.85872 3.48407 3.26017 1.86225 1.82666 3.35387 1.82474 1.84031 1.83524 1.85058 1.86286 1.82498 1.86952 1.85381 2.86658 3.46021 1.86735 1.82372 3.27158 1.84531 1.86565 1.86885 3.45717 1.82491 1.88738 1.86878 1.95792 1.88426 1.90567 1.95710 2.28308 1.96031 2.01123 1.91977 1.50961 2.05630 1.98000 1.80056 1.94744 1.71444 1.86630 1.81184 1.90094 1.83893 1.90734 1.79514 1.76685 1.82663 1.94700 1.83452 1.73165 1.92810 1.85282 1.52715 1.77566 2.16836 1.92830 2.08144 1.76929 1.90696 1.84262 2.09353 1.74768 1.84866 1.72638 1.72409 1.80013 2.82832 1.93265 1.84996 1.83398 1.82447 1.78956 1.76963 2.90860 1.61576 1.80584 2.08323 1.88900 2.17206 1.85992 2.20930 1.91739 1.50273 2.08924 1.74738 1.80298 2.21064 1.50824 1.96888 2.09564 1.84538 1.78454 3.02278 3.10035 2.89997 3.14317 3.09201 3.05328 2.98371 3.07934 3.15676 3.09819 3.13248 3.18379 2.99545 2.91651 3.15259 3.09638 3.14319 3.09263 3.26974 2.98143 2.96207 3.03594 3.05670 3.11611 3.27437 3.26537 3.05256 2.96216 3.41351 3.13860 3.17731 3.18740 3.06487 3.16019 3.42596 3.27257 -1.52092 2.74590 0.61395 2.89047 1.19899 -1.06572 0.79857 -0.89292 3.12555 -1.28892 -2.98040 1.03807 -1.77751 2.30629 -1.05472 1.10745 -3.10850 0.98701 -3.13401 -1.06677 3.00708 -1.11394 0.95330 -1.02194 3.05670 0.88367 -2.99762 1.08101 -1.09201 1.20232 -1.00223 3.10793 -1.97577 1.97791 -0.00861 0.20141 -2.12809 2.16858 2.08067 -0.24883 -2.23535 0.03803 -1.95557 1.91873 -0.07487 2.07497 -1.34808 0.40613 0.11732 2.97745 -1.55152 -0.07532 -2.00275 1.86439 -0.06304 2.03897 0.12143 0.05894 -1.85860 1.72913 -0.13976 -0.22706 -2.09596 1.43835 -2.88297 -0.56339 1.39848 2.20822 -2.17542 -0.18413 -2.13269 -0.23315 1.75814 0.15302 -1.67159 2.02471 0.20010 0.93340 -1.21137 -2.96323 2.92090 0.77613 -0.97573 -0.09928 -1.82603 1.78826 1.82613 0.09937 -2.56952 0.91337 -1.09994 2.87461 0.86130 0.34613 2.22922 -1.43515 0.74379 -1.06610 -1.21198 -3.02187 2.34908 0.53919 -0.00925 -1.90357 2.27434 1.94462 0.05030 -2.05498 0.88435 -0.88482 -1.27487 0.58071 -0.51672 1.31736 -2.76398 -0.70063 2.77478 0.85643 -2.34685 1.12856 -0.78978 1.49713 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00020 0.00006 -0.00005 0.00024 0.00053 0.00046 0.00001 0.00000 -0.00010 0.00098 -0.00000 -0.00001 0.00074 0.00010 -0.00006 -0.00004 -0.00037 0.00020 0.00025 -0.00010 0.00023 0.00133 0.00001 -0.00002 0.00008 0.00000 -0.00013 -0.00088 -0.00002 0.00002 -0.00126 -0.00031 -0.00001 0.00001 0.00036 0.00001 -0.00001 0.00000 0.00008 -0.00008 0.00000 0.00002 0.00003 0.00018 -0.00040 -0.00001 -0.00001 0.00016 -0.00001 -0.00007 -0.00003 -0.00036 -0.00001 -0.00002 -0.00008 -0.00004 0.00010 0.00004 0.00000 0.00051 -0.00048 -0.00006 0.00015 -0.00056 0.00044 0.00038 0.00002 0.00058 -0.00103 -0.00007 -0.00009 -0.00009 -0.00005 0.00027 0.00070 0.00020 0.00007 -0.00013 -0.00003 -0.00102 0.00001 0.00015 0.00041 -0.00020 -0.00104 0.00024 0.00062 0.00001 -0.00067 -0.00000 -0.00077 0.00028 -0.00000 -0.00055 0.00011 -0.00006 0.00055 -0.00098 -0.00127 -0.00001 0.00005 -0.00022 -0.00003 0.00017 -0.00022 -0.00085 0.00078 0.00012 -0.00008 0.00005 0.00105 -0.00001 -0.00025 -0.00096 0.00021 0.00002 0.00076 -0.00062 0.00038 -0.00090 0.00000 0.00014 0.00003 0.00002 0.00003 -0.00009 0.00012 0.00037 0.00020 0.00001 0.00066 -0.00012 0.00007 0.00011 0.00022 0.00006 0.00036 -0.00001 -0.00018 -0.00019 -0.00026 0.00021 -0.00023 -0.00006 0.00020 -0.00014 -0.00004 0.00084 0.00004 -0.00001 0.00082 0.00024 0.00024 0.00000 0.00000 0.00022 -0.00035 0.00021 -0.00008 -0.00003 -0.00012 -0.00066 0.00030 -0.00032 -0.00063 0.00033 -0.00030 -0.00078 0.00017 -0.00045 -0.00057 0.00012 0.00091 -0.00021 0.00040 0.00061 -0.00052 0.00009 0.00097 -0.00016 0.00045 0.00000 -0.00106 -0.00003 0.00085 -0.00021 0.00082 0.00059 -0.00047 0.00055 0.00024 0.00033 0.00055 0.00022 0.00031 0.00053 -0.00013 -0.00003 0.00019 0.00086 0.00285 0.00051 0.00250 -0.00007 0.00005 -0.00004 -0.00053 -0.00041 -0.00049 0.00069 0.00057 0.00049 0.00037 0.00040 0.00058 0.00054 0.00072 -0.00064 -0.00059 -0.00041 -0.00037 0.00003 -0.00101 -0.00058 -0.00162 0.00135 -0.00002 -0.00030 0.00174 0.00036 0.00008 0.00069 0.00081 0.00105 0.00117 -0.00157 -0.00018 -0.00008 -0.00160 -0.00020 -0.00011 -0.00019 -0.00077 -0.00020 -0.00062 -0.00120 -0.00063 0.00099 0.00109 0.00064 0.00074 0.00359 0.00388 0.00354 -0.00036 -0.00032 -0.00056 -0.00052 0.00016 0.00020 -0.00040 -0.00040 -0.00026 -0.00117 -0.00117 -0.00102 -0.00415 -0.00359 0.00215 0.00192 -0.00143 -0.00239 -0.00225 -0.00040 -0.00062 -0.00046 0.00005 -0.00017 -0.00001 0.00003 -0.00019 -0.00003 0.00016 -0.00020 0.00006 -0.00005 0.00024 0.00053 0.00046 0.00001 0.00000 -0.00010 0.00098 -0.00000 -0.00001 0.00074 0.00010 -0.00006 -0.00004 -0.00037 0.00020 0.00025 -0.00010 0.00023 0.00133 0.00001 -0.00002 0.00008 0.00000 -0.00013 -0.00088 -0.00002 0.00002 -0.00126 -0.00031 -0.00001 0.00001 0.00036 0.00001 -0.00001 0.00000 0.00008 -0.00008 0.00000 0.00002 0.00003 0.00018 -0.00040 -0.00001 -0.00001 0.00016 -0.00001 -0.00007 -0.00003 -0.00036 -0.00001 -0.00002 -0.00008 -0.00004 0.00010 0.00004 0.00000 0.00051 -0.00048 -0.00006 0.00015 -0.00056 0.00044 0.00038 0.00002 0.00058 -0.00103 -0.00007 -0.00009 -0.00009 -0.00005 0.00027 0.00070 0.00020 0.00007 -0.00013 -0.00003 -0.00102 0.00001 0.00015 0.00041 -0.00020 -0.00104 0.00024 0.00062 0.00001 -0.00067 -0.00000 -0.00077 0.00028 -0.00000 -0.00055 0.00011 -0.00006 0.00055 -0.00098 -0.00128 -0.00001 0.00005 -0.00022 -0.00003 0.00017 -0.00022 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-0.00162 0.00135 -0.00002 -0.00030 0.00174 0.00036 0.00008 0.00069 0.00081 0.00105 0.00117 -0.00157 -0.00018 -0.00008 -0.00160 -0.00020 -0.00011 -0.00019 -0.00077 -0.00020 -0.00062 -0.00120 -0.00063 0.00099 0.00109 0.00064 0.00074 0.00359 0.00388 0.00354 -0.00036 -0.00032 -0.00056 -0.00052 0.00016 0.00020 -0.00040 -0.00040 -0.00026 -0.00117 -0.00117 -0.00102 -0.00415 -0.00359 0.00215 0.00192 -0.00143 -0.00239 -0.00225 -0.00040 -0.00062 -0.00046 0.00005 -0.00017 -0.00001 0.00003 -0.00019 -0.00003 2.70516 2.69338 2.70239 2.71300 3.45892 3.40939 3.29419 1.85178 1.82394 1.85801 3.34206 1.83591 1.85083 3.34753 1.92250 1.95711 1.95565 2.99109 3.50065 2.85134 1.86479 3.26890 3.30852 1.86280 3.38812 1.85417 1.82395 3.37207 3.39584 1.85563 1.85874 3.48281 3.25986 1.86224 1.82667 3.35423 1.82475 1.84030 1.83525 1.85066 1.86278 1.82498 1.86955 1.85384 2.86676 3.45981 1.86733 1.82371 3.27175 1.84530 1.86558 1.86881 3.45681 1.82491 1.88736 1.86870 1.95789 1.88437 1.90570 1.95710 2.28359 1.95983 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6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2126.3954898294 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0596017833 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.431424 0.000000 1.425380 2.313239 0.000000 1.430012 2.301275 2.309481 0.000000 1.435682 2.379466 2.331948 2.377638 0.000000 5.810628 5.191790 7.132977 6.122536 5.364994 0.000000 3.982976 4.628498 5.196430 3.666788 3.240673 4.613097 0.000000 3.658846 2.867528 4.142733 4.925909 3.515572 4.835978 5.868649 0.000000 2.851171 1.912265 3.466637 4.045629 2.968947 4.689094 5.339548 0.971520 0.000000 5.541761 6.361924 6.390943 5.741942 4.238887 5.922294 2.868261 6.610508 6.451800 0.000000 5.338506 5.970022 6.257828 5.719339 3.988034 5.153157 2.944288 5.878403 5.809835 1.017294 0.000000 3.521750 3.105043 3.826557 4.892584 3.148711 5.359498 5.764311 0.979421 1.528574 6.168998 5.480379 0.000000 5.005787 5.865071 5.944027 4.991923 3.849570 5.681801 1.954759 6.536901 6.230177 1.035687 1.649606 6.179210 0.000000 5.452394 5.021808 6.751646 5.851265 4.797233 0.965183 4.044199 4.549585 4.459390 5.039111 4.227874 4.915475 4.884369 0.000000 5.280807 4.764485 6.472146 5.910755 4.596052 1.552471 4.506715 3.783326 3.857967 5.229633 4.328743 4.153358 5.190422 0.986858 0.000000 4.520503 5.363457 5.582657 4.114505 3.723728 5.516877 0.983268 6.641606 6.133231 2.541439 2.955554 6.433742 1.508736 4.904319 5.362260 0.000000 4.070537 5.095380 4.988311 3.532184 3.429341 6.140485 1.558537 6.665422 6.084914 3.068091 3.553683 6.406340 2.083451 5.558873 5.930664 0.985742 0.000000 4.861595 6.038950 3.963626 5.480559 4.541526 9.798615 6.853622 6.725814 6.498621 6.488592 6.683449 5.913220 6.434563 9.115386 8.782957 6.720940 6.047918 0.000000 4.423071 5.454227 3.411906 5.235336 4.204912 9.407998 6.879982 5.978188 5.786639 6.681285 6.733639 5.171409 6.627529 8.765214 8.356893 6.887199 6.259497 0.981146 0.000000 5.111730 6.312407 4.087336 5.555584 5.021689 10.367595 7.267886 7.302683 6.985793 7.145559 7.401344 6.552255 6.987486 9.730121 9.439586 7.108251 6.342604 0.965190 1.545302 0.000000 3.575972 4.920568 3.545580 3.907103 2.779756 7.703612 4.187070 5.939112 5.569100 3.967191 4.284483 5.269419 3.735094 6.981807 6.868576 3.970107 3.350885 2.765903 3.071784 3.255064 0.000000 2.698537 3.988516 2.857578 3.222187 1.803889 6.866824 3.716317 5.007785 4.604272 3.880760 3.992470 4.392546 3.592309 6.180288 6.028388 3.728763 3.192164 3.173749 3.179792 3.692823 0.981964 0.000000 3.849558 5.174661 3.440600 4.308532 3.255685 8.418120 5.121606 6.108661 5.779604 4.854156 5.121165 5.370905 4.696940 7.711632 7.509979 4.942332 4.287558 1.784491 2.169763 2.306686 0.983590 1.571401 0.000000 5.336997 5.640572 6.267482 6.013056 4.011707 4.355393 3.759316 4.861888 5.000320 2.591974 1.583011 4.527081 3.096216 3.392638 3.204168 4.117084 4.689121 7.066449 6.908248 7.857275 5.007274 4.492249 5.703618 0.000000 5.235386 5.611091 5.972562 6.076948 3.861877 5.067281 4.295289 4.617056 4.853262 2.893736 2.022942 4.110062 3.491939 4.127589 3.758589 4.590656 5.002288 6.416303 6.230487 7.260541 4.638222 4.160119 5.210473 0.985460 0.000000 4.687764 4.832146 5.723694 5.377492 3.479965 3.563906 3.405136 4.123987 4.190123 3.067334 2.109456 3.925400 3.279801 2.624225 2.391572 3.971864 4.509699 7.061626 6.812562 7.801299 4.997745 4.328673 5.691485 0.966629 1.554675 0.000000 3.823909 4.441571 2.782091 4.970622 3.801486 8.579728 6.931308 4.547465 4.440822 7.041015 6.841603 3.791559 6.983326 8.030751 7.491317 7.187337 6.679989 2.765458 1.797468 3.212602 3.952397 3.588593 3.336250 6.632952 5.958094 6.358811 0.000000 4.465160 4.891579 3.317778 5.605618 4.622815 9.195014 7.807680 4.866993 4.810319 7.988130 7.754925 4.185591 7.931041 8.700231 8.110827 8.100886 7.584200 3.401364 2.428239 3.700048 4.889379 4.533542 4.226570 7.456766 6.767644 7.149153 0.965612 0.000000 2.965063 3.604051 1.830256 4.077517 3.202510 8.059141 6.363629 4.209842 3.910532 6.846869 6.657529 3.587858 6.656001 7.571124 7.099176 6.673339 6.131360 3.055946 2.189818 3.361242 3.737347 3.235426 3.254926 6.499762 5.944212 6.115353 0.973851 1.548121 0.000000 3.652382 4.922840 4.149213 2.896502 3.460611 7.374076 3.121340 6.928927 6.249130 4.459052 4.951292 6.604508 3.626859 6.857091 7.094857 2.776017 1.792928 5.055292 5.335083 5.113229 2.791674 2.821853 3.483232 5.958294 6.043333 5.723081 5.962932 6.802884 5.354090 0.000000 2.865705 4.075294 3.454390 1.946640 2.972327 6.921828 3.092569 6.300245 5.547021 4.856305 5.173220 6.064243 4.010397 6.485932 6.688922 3.052502 2.167344 5.125320 5.235997 5.165772 3.043473 2.786644 3.650172 5.962156 6.053923 5.578928 5.601911 6.389009 4.880631 0.971169 0.000000 3.529257 4.904644 3.820950 3.138527 3.134157 7.567211 3.431749 6.641636 6.049622 4.188941 4.674810 6.192785 3.530527 6.965945 7.086414 3.081400 2.170202 4.150832 4.479473 4.287041 1.843693 2.050722 2.531254 5.647262 5.584305 5.496483 5.243432 6.116752 4.741952 0.979283 1.527929 0.000000 5.338517 4.753360 6.244582 6.324331 4.632069 3.179048 5.564568 2.756261 3.253206 5.819709 4.858357 3.047355 5.962482 2.733926 1.750091 6.357353 6.777096 8.306613 7.755047 9.030292 6.864998 6.009928 7.319312 3.434038 3.542470 2.761487 6.674586 7.181827 6.446802 7.693278 7.262046 7.486192 0.000000 4.607149 3.947690 5.417929 5.694631 4.045906 3.598515 5.500936 1.771044 2.312168 5.962355 5.070273 2.143005 6.019660 3.213471 2.292612 6.307527 6.590728 7.667262 7.050702 8.349597 6.409469 5.509853 6.781008 3.776360 3.736226 3.031256 5.858773 6.319755 5.594494 7.296102 6.790627 7.061882 0.985783 0.000000 5.506202 5.150159 6.337793 6.536309 4.587130 3.760716 5.513140 3.135631 3.691202 5.297468 4.314173 3.126002 5.589372 3.115996 2.219661 6.201106 6.635949 7.934104 7.436632 8.719855 6.507664 5.729750 6.956204 2.794685 2.767861 2.335901 6.486211 7.048019 6.368968 7.591946 7.265826 7.292433 0.965739 1.549117 0.000000 5.500781 6.559857 5.789533 6.010285 4.195662 7.635349 4.585495 6.614807 6.565988 2.545845 2.886402 5.869235 3.070119 6.730173 6.597835 4.242443 4.187110 4.495304 4.814514 5.266168 2.707408 3.023586 3.223305 3.737310 3.272087 4.250223 5.537807 6.468408 5.634144 4.670018 5.120501 3.917995 6.554203 6.442237 5.888533 0.000000 4.765979 5.932903 4.948627 5.235852 3.573844 7.640435 4.337426 6.300468 6.144907 2.932631 3.290486 5.556261 3.145009 6.788782 6.656786 4.015802 3.749740 3.680834 4.022267 4.398530 1.725209 2.151717 2.265259 4.118789 3.665979 4.431194 4.838479 5.786598 4.860653 3.914982 4.331544 3.079717 6.614876 6.367278 6.051150 0.989310 0.000000 5.421533 6.335156 5.700091 6.140463 4.062226 7.309961 4.853647 5.997795 6.073217 2.855568 2.849027 5.213792 3.484811 6.391233 6.131342 4.694489 4.716598 4.580611 4.723640 5.445307 3.086430 3.169859 3.486486 3.271539 2.606682 3.805489 5.187626 6.083555 5.365065 5.243632 5.547455 4.486098 5.879985 5.776646 5.155429 0.980996 1.558272 0.000000 5.437584 5.982572 5.755672 6.460451 4.108248 6.618017 5.425809 4.848408 5.183910 3.808223 3.280308 4.056356 4.449398 5.722700 5.217255 5.580605 5.729998 5.304351 5.111245 6.231875 4.214627 3.914912 4.486399 2.749476 1.774791 3.183003 4.962609 5.733851 5.215494 6.344529 6.401086 5.652718 4.543465 4.473281 3.728512 2.794746 3.150396 1.831064 0.000000 4.754237 5.241599 4.964865 5.900326 3.538366 6.499589 5.426106 4.064483 4.400467 4.299280 3.761959 3.201719 4.757161 5.670686 5.088357 5.680664 5.720659 4.805595 4.460864 5.714361 3.954591 3.516123 4.113239 3.146863 2.223326 3.296340 4.080508 4.824492 4.327706 6.137641 6.068601 5.437254 4.260605 3.988400 3.567829 3.225335 3.287440 2.336966 0.988157 0.000000 6.280612 6.742366 6.517434 7.364927 4.998504 7.193243 6.349517 5.289244 5.760136 4.586019 4.037562 4.488506 5.312906 6.308226 5.727675 6.503191 6.679480 5.830863 5.611371 6.784948 5.057428 4.807028 5.229089 3.361606 2.400168 3.857139 5.408481 6.086710 5.787452 7.289278 7.351703 6.571913 4.859924 4.854830 3.977317 3.481163 3.930730 2.506673 0.965071 1.565763 0.000000 3.558909 3.877313 3.587728 4.896508 2.728652 6.318894 5.471504 2.803033 3.038219 5.231613 4.713247 1.852357 5.378581 5.655555 5.015833 5.891810 5.762996 4.391401 3.764180 5.167034 3.889262 3.196669 3.889408 4.079215 3.384677 3.807605 2.812624 3.486683 2.898799 5.849371 5.532440 5.215839 4.088546 3.443595 3.743042 4.313944 3.988106 3.640683 2.702835 1.731248 3.219180 0.000000 3.654625 4.076664 3.293181 4.996771 3.081556 7.179313 6.068584 3.303863 3.458500 5.880571 5.476443 2.369315 5.983754 6.553117 5.927728 6.425413 6.160939 3.743286 2.997221 4.481332 3.847783 3.263023 3.606664 4.987897 4.263757 4.741372 1.888834 2.543213 2.164199 5.967849 5.641699 5.269608 4.981744 4.262713 4.681928 4.640473 4.184331 4.044036 3.336605 2.371958 3.773286 0.976494 0.000000 2.689380 3.180899 2.939996 3.968403 1.742966 5.839854 4.583292 2.812328 2.743276 4.677654 4.228089 2.038903 4.667851 5.186226 4.678400 5.021443 4.852159 4.248088 3.711472 4.948283 3.257658 2.430522 3.419751 3.800368 3.275058 3.422066 2.950174 3.740065 2.743449 4.935690 4.582297 4.369778 4.082516 3.434178 3.837386 4.025097 3.577917 3.522857 2.968316 2.138314 3.697403 0.987258 1.540090 0.000000 3.344220 3.458643 4.731547 3.378955 2.785220 3.176915 1.768025 4.451621 3.910562 3.889361 3.490444 4.570880 3.278946 2.717901 3.075999 2.741707 3.107971 7.167646 6.947559 7.627855 4.829757 4.055991 5.620424 3.523173 4.060962 2.770840 6.537556 7.309507 5.915530 4.199920 3.783377 4.418682 4.159991 4.034906 4.345885 5.363159 5.099701 5.320661 5.303114 5.104172 6.168547 4.815814 5.503781 3.976414 0.000000 4.045103 3.901183 5.415532 4.251895 3.426905 2.241889 2.488347 4.321198 3.931981 4.146175 3.550228 4.543681 3.716655 1.729702 2.173765 3.431429 3.956226 7.844051 7.569398 8.370867 5.571153 4.777151 6.344158 3.237613 3.891708 2.403823 7.022107 7.760889 6.459401 5.161082 4.767565 5.332729 3.490978 3.549428 3.745135 5.765709 5.637456 5.601183 5.325178 5.181227 6.105704 4.997489 5.789364 4.286516 0.988951 0.000000 1.995870 2.600981 3.186408 2.587953 0.979913 4.514869 2.463411 3.627755 3.087815 3.761682 3.428762 3.426328 3.304243 3.930475 3.853229 3.110360 3.037959 5.409690 5.133883 5.906499 3.325204 2.421573 3.979177 3.449758 3.530070 2.821205 4.741279 5.552653 4.160205 3.535540 3.083019 3.395501 4.196253 3.762905 4.195875 4.300148 3.833838 4.186477 4.200254 3.788807 5.109973 3.255727 3.810348 2.314577 1.829456 2.477514 0.000000 3.177730 3.091864 4.601930 2.987629 3.054217 3.319324 2.319964 4.551355 3.862451 4.779556 4.441613 4.809241 4.079294 3.129050 3.508404 3.268122 3.471598 7.475286 7.211626 7.841012 5.261887 4.458998 5.993769 4.455147 4.952947 3.651119 6.716668 7.423233 5.991393 4.297677 3.713560 4.650554 4.595358 4.360803 4.940483 6.150791 5.782964 6.133485 6.104912 5.802398 6.970793 5.266902 5.867204 4.399312 0.965702 1.558370 2.242544 0.000000 5.411394 6.361833 6.051723 5.728538 4.069897 6.606929 3.445582 6.562605 6.438708 1.034911 1.615106 5.988735 1.684822 5.705921 5.755023 3.073078 3.309065 5.629945 5.879327 6.323100 3.274131 3.344449 4.078659 2.923108 2.870653 3.443843 6.388954 7.342070 6.293798 4.338463 4.788546 3.855732 6.078326 6.110348 5.484635 1.516928 1.982724 1.962475 3.273524 3.767159 4.054880 4.782783 5.322008 4.303303 4.404013 4.750324 3.828270 5.259901 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8973,-1.3129,1.5975;-.0761,-2.4726,1.7699;-2.1936,-1.7436,1.1904;-1.0215,-.6919,2.8796;-.3669,-.415,.6107;4.9036,-1.0564,1.381;1.4191,1.9014,2.0058;1.1542,-3.3091,-.6814;.8456,-3.096,.2148;1.3547,3.2959,-.4998;1.9205,2.5172,-.8293;.5643,-2.7757,-1.2532;1.1531,3.12,.5007;4.4274,-.4954,.7564;4.1407,-1.0981,.0295;.9833,2.7817,1.9612;.0397,2.6046,2.1846;-4.4098,.4217,-1.2816;-4.0766,-.4972,-1.3673;-5.1585,.3623,-.6754;-2.1903,1.563,-.0893;-1.5744,.819,.0879;-3.0043,1.1604,-.4671;2.6034,1.2583,-1.5036;1.9197,.9962,-2.1631;2.6386,.5341,-.8644;-3.1516,-2.0379,-1.405;-3.6064,-2.8688,-1.5928;-2.8705,-2.0918,-.4741;-1.6392,2.123,2.5895;-1.4735,1.2012,2.8463;-1.9944,2.0405,1.6806;3.5222,-2.0446,-1.3063;2.6792,-2.4908,-1.0571;3.2774,-1.4096,-1.9915;-.7222,2.9117,-1.9212;-1.3353,2.4455,-1.3003;-.3677,2.201,-2.497;.5142,.7699,-3.223;.0973,-.0572,-2.8788;.6516,.6358,-4.1688;-.4652,-1.3946,-1.9341;-1.3968,-1.6788,-2.0043;-.4151,-1.0015,-1.0299;2.046,.2578,1.8282;2.9269,-.0016,1.4612;.519,-.0998,.8862;1.926,-.2766,2.6235;.476,3.2085,-1.0395; 0.2247422 0.1889992 0.1744866 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 8.80D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 610 610 610 610 610 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94269833645 -1471.94269834 1 1.467076428810e+03 -7.735480298363e+03 2.670109138595e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15275 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.61D-14 1.00D-09 XBig12= 7.18D+01 1.21D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.61D-14 1.00D-09 XBig12= 3.19D+00 1.41D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 3.63D-02 1.53D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 1.05D-04 6.01D-04. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 1.93D-07 2.35D-05. 96 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 2.38D-10 1.09D-06. 7 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 2.18D-13 4.10D-08. 3 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 2.66D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 841 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.830 -0.663 181.340 1.686 2.273 187.809 176.721 -0.653 169.862 1.879 0.541 176.637 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28726.600S Fri Jul 19 08:19:37 2024 -24.64645 -24.64182 -24.64146 -19.16935 -19.13905 -19.13463 -19.13176 -19.13023 -19.12540 -19.12460 -19.12393 -19.12377 -19.12333 -19.12263 -19.12069 -19.12061 -19.11958 -19.11297 -6.85308 -1.19652 -1.15515 -1.15070 -1.07460 -1.03218 -1.02766 -1.02675 -1.02233 -1.01941 -1.01786 -1.01549 -1.01210 -1.00908 -1.00594 -1.00114 -1.00008 -0.99614 -0.99237 -0.57548 -0.57132 -0.56117 -0.55104 -0.54771 -0.54507 -0.54068 -0.53822 -0.53571 -0.53390 -0.53271 -0.53214 -0.53091 -0.53002 -0.52866 -0.52090 -0.50999 -0.49821 -0.49301 -0.44872 -0.44073 -0.43348 -0.42634 -0.42403 -0.42097 -0.41650 -0.41615 -0.41361 -0.41247 -0.40907 -0.39978 -0.39823 -0.39398 -0.39156 -0.38853 -0.38364 -0.38016 -0.37756 -0.36906 -0.35692 -0.33615 -0.33465 -0.33225 -0.33023 -0.32913 -0.32634 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49.89011 49.89549 49.90800 49.91633 49.92048 49.92492 49.93140 49.93199 49.94110 49.95003 49.95760 49.96849 49.99532 50.01177 66.84870 66.86362 66.87249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.007313 -0.457231 -0.448531 -0.469749 -0.879851 0.325034 0.412253 -0.666695 0.298853 -0.662616 0.451270 0.343605 0.503629 -0.757072 0.424896 -0.786102 0.402023 -0.740037 0.407146 0.318128 -0.889619 0.389132 0.483357 -0.641106 0.378511 0.322927 -0.680356 0.348263 0.328170 -0.654929 0.293142 0.351965 -0.739948 0.433500 0.304944 -0.738007 0.411244 0.373602 -0.756876 0.401621 0.356881 -0.784899 0.389438 0.377804 -0.842833 0.483458 0.469004 0.330365 0.474978 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.007313 -0.457231 -0.448531 -0.469749 -0.410846 -0.024236 0.767261 -0.007142 0.028175 -0.014763 -0.017129 0.060332 -0.003923 -0.009823 -0.001504 0.046838 0.001626 -0.017657 -0.029011 0.00000 -1.60224046e-01 -1.61352519e+00 -2.60221956e+00 1.90829961e+02 -6.62777297e-01 1.81339666e+02 1.68599777e+00 2.27296046e+00 1.87809295e+02 -6.0464 -0.0007 -0.0001 0.0004 9.3843 9.7436 32.4186 33.5598 41.3557 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3565 33.4553 41.2352 44.1704 46.2535 50.7389 51.9921 55.8862 56.9653 60.5271 65.6547 71.5757 75.0302 82.9501 89.0554 94.0718 104.6489 106.9451 114.3788 123.8827 136.7643 141.6123 151.4540 160.3748 163.4626 178.9989 183.6130 191.3725 198.0227 201.8610 213.7385 214.8108 220.4448 227.4348 237.4590 258.5659 261.4504 267.8438 272.4562 276.9223 280.4896 288.8514 291.8289 295.7715 297.9547 310.8376 313.6928 330.0000 333.7105 352.1491 373.9231 402.3302 404.8464 428.5108 429.1727 459.0030 469.2169 486.3557 494.2316 499.2952 505.5018 509.7632 517.2758 540.7327 548.7718 573.3353 595.7467 598.7062 617.5649 658.4764 659.1005 663.8817 674.4198 682.0261 697.8335 730.0336 731.1485 741.9867 747.3760 761.1409 762.5219 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF561/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua-BF3/ CONF561 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2126.3954898294 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0596017833 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431424 0.000000 1.425380 2.313239 0.000000 1.430012 2.301275 2.309481 0.000000 1.435682 2.379466 2.331948 2.377638 0.000000 5.810628 5.191790 7.132977 6.122536 5.364994 0.000000 3.982976 4.628498 5.196430 3.666788 3.240673 4.613097 0.000000 3.658846 2.867528 4.142733 4.925909 3.515572 4.835978 5.868649 0.000000 2.851171 1.912265 3.466637 4.045629 2.968947 4.689094 5.339548 0.971520 0.000000 5.541761 6.361924 6.390943 5.741942 4.238887 5.922294 2.868261 6.610508 6.451800 0.000000 5.338506 5.970022 6.257828 5.719339 3.988034 5.153157 2.944288 5.878403 5.809835 1.017294 0.000000 3.521750 3.105043 3.826557 4.892584 3.148711 5.359498 5.764311 0.979421 1.528574 6.168998 5.480379 0.000000 5.005787 5.865071 5.944027 4.991923 3.849570 5.681801 1.954759 6.536901 6.230177 1.035687 1.649606 6.179210 0.000000 5.452394 5.021808 6.751646 5.851265 4.797233 0.965183 4.044199 4.549585 4.459390 5.039111 4.227874 4.915475 4.884369 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3.273524 3.767159 4.054880 4.782783 5.322008 4.303303 4.404013 4.750324 3.828270 5.259901 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8973,-1.3129,1.5975;-.0761,-2.4726,1.7699;-2.1936,-1.7436,1.1904;-1.0215,-.6919,2.8796;-.3669,-.415,.6107;4.9036,-1.0564,1.381;1.4191,1.9014,2.0058;1.1542,-3.3091,-.6814;.8456,-3.096,.2148;1.3547,3.2959,-.4998;1.9205,2.5172,-.8293;.5643,-2.7757,-1.2532;1.1531,3.12,.5007;4.4274,-.4954,.7564;4.1407,-1.0981,.0295;.9833,2.7817,1.9612;.0397,2.6046,2.1846;-4.4098,.4217,-1.2816;-4.0766,-.4972,-1.3673;-5.1585,.3623,-.6754;-2.1903,1.563,-.0893;-1.5744,.819,.0879;-3.0043,1.1604,-.4671;2.6034,1.2583,-1.5036;1.9197,.9962,-2.1631;2.6386,.5341,-.8644;-3.1516,-2.0379,-1.405;-3.6064,-2.8688,-1.5928;-2.8705,-2.0918,-.4741;-1.6392,2.123,2.5895;-1.4735,1.2012,2.8463;-1.9944,2.0405,1.6806;3.5222,-2.0446,-1.3063;2.6792,-2.4908,-1.0571;3.2774,-1.4096,-1.9915;-.7222,2.9117,-1.9212;-1.3353,2.4455,-1.3003;-.3677,2.201,-2.497;.5142,.7699,-3.223;.0973,-.0572,-2.8788;.6516,.6358,-4.1688;-.4652,-1.3946,-1.9341;-1.3968,-1.6788,-2.0043;-.4151,-1.0015,-1.0299;2.046,.2578,1.8282;2.9269,-.0016,1.4612;.519,-.0998,.8862;1.926,-.2766,2.6235;.476,3.2085,-1.0395; 0.2247422 0.1889992 0.1744866 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 8.80D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 610 610 610 610 610 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94269833640 -1471.94269834 1 1.467076415641e+03 -7.735480293252e+03 2.670109146654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT263.400S Fri Jul 19 08:19:56 2024 -24.64645 -24.64182 -24.64146 -19.16935 -19.13905 -19.13463 -19.13176 -19.13023 -19.12540 -19.12460 -19.12393 -19.12377 -19.12333 -19.12263 -19.12069 -19.12061 -19.11958 -19.11297 -6.85308 -1.19652 -1.15515 -1.15070 -1.07460 -1.03218 -1.02766 -1.02675 -1.02233 -1.01941 -1.01786 -1.01549 -1.01210 -1.00908 -1.00594 -1.00114 -1.00008 -0.99614 -0.99237 -0.57548 -0.57132 -0.56117 -0.55104 -0.54771 -0.54507 -0.54068 -0.53822 -0.53571 -0.53390 -0.53271 -0.53214 -0.53091 -0.53002 -0.52866 -0.52090 -0.50999 -0.49821 -0.49301 -0.44872 -0.44073 -0.43348 -0.42634 -0.42403 -0.42097 -0.41649 -0.41615 -0.41361 -0.41247 -0.40907 -0.39978 -0.39823 -0.39398 -0.39156 -0.38853 -0.38364 -0.38016 -0.37756 -0.36906 -0.35692 -0.33615 -0.33465 -0.33225 -0.33023 -0.32913 -0.32634 -0.32555 -0.32480 -0.32399 -0.32260 -0.32034 -0.31971 -0.31862 -0.31409 -0.00929 0.01245 0.01952 0.02544 0.04533 0.05306 0.06134 0.06332 0.06538 0.08019 0.08934 0.09169 0.09771 0.10308 0.10842 0.11150 0.11431 0.12241 0.12789 0.13220 0.13696 0.14204 0.14444 0.14912 0.15142 0.15310 0.15856 0.15985 0.16338 0.16537 0.16918 0.17455 0.18237 0.18390 0.18626 0.19034 0.19396 0.19822 0.20204 0.20404 0.20602 0.21166 0.21334 0.21496 0.21855 0.22411 0.23106 0.23306 0.23627 0.23847 0.24173 0.24362 0.24875 0.25208 0.25633 0.25984 0.26411 0.26453 0.26693 0.26851 0.27447 0.27744 0.27850 0.27984 0.28234 0.28601 0.28812 0.29167 0.29502 0.29684 0.29967 0.30048 0.30270 0.30679 0.31595 0.31827 0.32043 0.32931 0.33205 0.33541 0.33766 0.33999 0.34795 0.35590 0.36011 0.36406 0.36901 0.37421 0.38553 0.39508 0.40119 0.41151 0.42085 0.43771 0.44417 0.44728 0.45758 0.46868 0.47028 0.48155 0.48862 0.49536 0.50100 0.50372 0.51239 0.51528 0.51990 0.52754 0.53685 0.53756 0.54381 0.54700 0.55254 0.56094 0.57146 0.57486 0.58051 0.58240 0.59279 0.59848 0.60130 0.60816 0.61163 0.61449 0.61751 0.62052 0.63321 0.63828 0.64645 0.65393 0.65883 0.66551 0.66950 0.67592 0.68149 0.68692 0.69228 0.69560 0.71073 0.72690 0.73358 0.76010 0.77674 0.84070 0.94792 0.94910 0.96193 0.96622 0.96897 0.97270 0.97998 0.98709 0.99383 0.99877 1.00383 1.01137 1.01243 1.01684 1.02234 1.02381 1.03418 1.04115 1.04146 1.04997 1.05308 1.06571 1.06970 1.07351 1.07921 1.08327 1.09269 1.09337 1.09897 1.10483 1.11112 1.11425 1.11762 1.12212 1.12775 1.13024 1.14358 1.15023 1.15569 1.15823 1.16432 1.17300 1.18422 1.19054 1.20075 1.21788 1.23532 1.25366 1.25762 1.26457 1.26957 1.28494 1.29000 1.29721 1.30539 1.30686 1.32100 1.32377 1.33368 1.33467 1.33855 1.34428 1.34961 1.35437 1.36103 1.36539 1.37653 1.37754 1.38057 1.38613 1.39443 1.39924 1.40287 1.41685 1.41833 1.42640 1.43209 1.43703 1.43897 1.44658 1.45496 1.45847 1.46963 1.47342 1.48142 1.48991 1.49018 1.49555 1.50164 1.51106 1.51637 1.53247 1.53802 1.54124 1.54200 1.55105 1.57667 1.58005 1.58919 1.59766 1.60440 1.61361 1.61783 1.62384 1.64244 1.64810 1.65285 1.65996 1.66838 1.67863 1.68243 1.69235 1.70457 1.70896 1.71497 1.73092 1.73415 1.73730 1.74370 1.75427 1.76370 1.77428 1.77929 1.78479 1.79390 1.80345 1.81699 1.82901 1.84221 1.85712 1.88083 1.89598 1.90263 2.00046 2.02426 2.03333 2.03742 2.04762 2.07112 2.07854 2.09406 2.13893 2.14939 2.16775 2.20040 2.22673 2.23485 2.23921 2.25169 2.25653 2.26467 2.27793 2.29293 2.31259 2.32198 2.33704 2.34538 2.35323 2.36834 2.38160 2.39083 2.39841 2.41531 2.42229 2.44277 2.46894 2.48749 2.50024 2.52717 2.55517 2.58088 2.59355 2.61687 2.61925 2.63132 2.65007 2.68898 2.69751 2.70553 2.71424 2.72145 2.72840 2.73368 2.74532 2.74882 2.75366 2.76492 2.78648 2.79440 2.80347 2.81784 2.82819 2.84632 2.85516 2.87744 2.88665 2.90151 2.90799 2.95763 2.96611 3.07353 3.07503 3.08711 3.09136 3.09880 3.10026 3.10432 3.10533 3.10897 3.11864 3.11981 3.12542 3.12898 3.13263 3.13568 3.14045 3.14308 3.15159 3.15407 3.15874 3.15907 3.16989 3.17565 3.18201 3.18627 3.19076 3.19338 3.21642 3.27732 3.28996 3.30095 3.31050 3.31178 3.31903 3.32204 3.32828 3.33406 3.33941 3.34448 3.35297 3.35489 3.35902 3.36935 3.39116 3.51142 3.56344 3.67039 3.67845 3.69062 3.70062 3.70794 3.72015 3.72768 3.73179 3.73721 3.74376 3.76086 3.77126 3.78652 3.79629 3.80861 3.81506 3.83409 3.85550 3.85846 3.89344 3.90022 3.90391 3.90716 3.91283 3.91779 3.92781 3.92902 3.93398 3.94215 3.94578 3.95443 3.95999 3.96380 3.96976 3.97390 3.99830 4.00552 4.02611 4.10198 4.20952 4.23987 4.39957 4.65136 4.67082 4.98370 4.99795 5.01604 5.01910 5.02667 5.03158 5.03722 5.04648 5.05445 5.05848 5.10016 5.13749 5.16079 5.21329 5.25580 5.38732 5.39215 5.40031 5.40759 5.42243 5.42652 5.44136 5.44760 5.45970 5.47583 5.48611 5.49229 5.50399 5.51913 5.64705 5.65063 5.66152 5.66208 5.66710 5.67261 5.68040 5.68813 5.69858 5.70281 5.70723 5.72500 5.72868 5.74463 5.77598 5.81169 6.34338 6.37921 6.42195 6.43938 6.44659 6.47864 6.48908 6.65729 6.68070 14.59860 49.88619 49.89011 49.89549 49.90800 49.91633 49.92048 49.92492 49.93140 49.93199 49.94110 49.95003 49.95760 49.96849 49.99532 50.01177 66.84870 66.86362 66.87249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.007312 -0.457230 -0.448530 -0.469749 -0.879851 0.325034 0.412254 -0.666695 0.298853 -0.662616 0.451270 0.343605 0.503629 -0.757072 0.424896 -0.786103 0.402024 -0.740037 0.407146 0.318128 -0.889619 0.389132 0.483357 -0.641106 0.378511 0.322927 -0.680356 0.348263 0.328170 -0.654929 0.293142 0.351965 -0.739947 0.433499 0.304944 -0.738008 0.411244 0.373602 -0.756876 0.401621 0.356881 -0.784898 0.389437 0.377804 -0.842833 0.483458 0.469004 0.330365 0.474979 -0.00000 -0.4072 -4.1012 -6.6142 7.7931 -117.7494 -162.5687 -126.1893 15.0566 15.2811 -0.2015 17.7531 -27.0662 9.3131 15.0566 15.2811 -0.2015 -138.9518 -47.2643 -111.7699 -60.3539 -90.0140 47.9829 72.7136 -43.0989 -19.7633 -58.0651 -3442.7923 -3394.7878 -2052.2333 140.0025 234.4300 254.0563 -31.8584 28.4571 -83.6716 -1140.5930 -1070.7049 -1061.7443 -17.1816 130.0646 59.5734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/CONF561 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9426983 RMSD=2.317e-09 Dipole=2.7338765,-1.3430111,-0.3506096 Quadrupole=16.8086099,-0.6287226,-16.1798874,11.9479982,9.865421,-7.4509388 PG=C01 [X(B1F3H30O15)] 0 -0.1922622317 1.4191791562 -1.6974359409 0 -0.2411204138 0.6779686305 -2.9210343737 0 0.9424358859 2.2804984202 -1.7453782616 0 -1.3648429089 2.2365862302 -1.654612743 0 -0.0870496959 0.5636478125 -0.5493155386 0 -3.0188393591 -3.6382471914 -2.1404922368 0 -3.0105863897 -0.0200498041 0.7211938869 0 1.3592552997 -1.6991932534 -2.8180150944 0 0.7431643174 -0.9611143819 -2.9577358567 0 -1.6682373111 -1.0763567288 3.0253721672 0 -1.3706503933 -1.8102863465 2.3868759734 0 1.8604243316 -1.4239397525 -2.0228229392 0 -2.2522536588 -0.4190103278 2.4781356075 0 -2.5457501486 -3.4841100688 -1.3134452656 0 -1.5976483572 -3.6679646015 -1.5163944369 0 -3.1321196266 0.4250438984 1.5894895011 0 -2.7577692677 1.3279154671 1.4615379225 0 3.0027822888 3.169028884 1.5220088673 0 3.2904138037 2.7422611197 0.6866734596 0 2.9403457624 4.1097783864 1.3154069897 0 0.5140377749 1.9863121348 1.761909868 0 0.3879791922 1.4678896756 0.9375304237 0 1.3749416114 2.4517524179 1.6636298474 0 -0.6670318789 -2.8692694327 1.4437966619 0 0.2833486427 -2.6422655875 1.5717732921 0 -0.8631359351 -2.6551310877 0.5218099282 0 3.5101826032 1.7657928697 -0.8063443752 0 4.2294992237 1.9729436797 -1.4163275573 0 2.6875996819 1.9869714721 -1.2783849342 0 -2.0270945029 2.9203657681 1.0810027289 0 -1.9146992623 2.8092466209 0.1227804123 0 -1.1267670455 2.7592338675 1.4309195065 0 0.1221468233 -3.9099583898 -1.7321728143 0 0.5405239041 -3.1090621245 -2.1262455899 0 0.4949868014 -3.9768655608 -0.8438233446 0 0.6034885214 -0.0505226742 3.5433033442 0 0.6344432665 0.7379695317 2.9465992881 0 1.1641103142 -0.7198795111 3.0960704955 0 1.8807782269 -1.9938363502 1.9932485512 0 2.1764256294 -1.5511772983 1.1607221138 0 2.5861560677 -2.6015396448 2.2472185715 0 2.304752127 -0.7361469331 -0.3612754298 0 2.9408672429 -0.0026004696 -0.4652315685 0 1.4283266638 -0.2825414531 -0.3895351772 0 -2.4931694744 -0.8222289063 -0.7669933902 0 -2.5430047249 -1.7900486679 -0.9641376849 0 -0.8692900389 -0.0241945374 -0.4966849213 0 -2.8106888106 -0.3762623697 -1.5625277476 0 -0.7856119353 -0.6033121535 3.2866036695 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1923,1.4192,-1.6974;-.2411,.678,-2.921;.9424,2.2805,-1.7454;-1.3648,2.2366,-1.6546;-.0871,.5636,-.5493;-3.0188,-3.6382,-2.1405;-3.0106,-.02,.7212;1.3593,-1.6992,-2.818;.7432,-.9611,-2.9577;-1.6682,-1.0764,3.0254;-1.3706,-1.8103,2.3869;1.8604,-1.4239,-2.0228;-2.2523,-.419,2.4781;-2.5457,-3.4841,-1.3134;-1.5976,-3.668,-1.5164;-3.1321,.425,1.5895;-2.7578,1.3279,1.4615;3.0028,3.169,1.522;3.2904,2.7423,.6867;2.9403,4.1098,1.3154;.514,1.9863,1.7619;.388,1.4679,.9375;1.3749,2.4518,1.6636;-.667,-2.8693,1.4438;.2833,-2.6423,1.5718;-.8631,-2.6551,.5218;3.5102,1.7658,-.8063;4.2295,1.9729,-1.4163;2.6876,1.987,-1.2784;-2.0271,2.9204,1.081;-1.9147,2.8092,.1228;-1.1268,2.7592,1.4309;.1221,-3.91,-1.7322;.5405,-3.1091,-2.1262;.495,-3.9769,-.8438;.6035,-.0505,3.5433;.6344,.738,2.9466;1.1641,-.7199,3.0961;1.8808,-1.9938,1.9932;2.1764,-1.5512,1.1607;2.5862,-2.6015,2.2472;2.3048,-.7361,-.3613;2.9409,-.0026,-.4652;1.4283,-.2825,-.3895;-2.4932,-.8222,-.767;-2.543,-1.79,-.9641;-.8693,-.0242,-.4967;-2.8107,-.3763,-1.5625;-.7856,-.6033,3.2866; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF561/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua-BF3/ CONF561 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2126.3954898294 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0596017833 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431424 0.000000 1.425380 2.313239 0.000000 1.430012 2.301275 2.309481 0.000000 1.435682 2.379466 2.331948 2.377638 0.000000 5.810628 5.191790 7.132977 6.122536 5.364994 0.000000 3.982976 4.628498 5.196430 3.666788 3.240673 4.613097 0.000000 3.658846 2.867528 4.142733 4.925909 3.515572 4.835978 5.868649 0.000000 2.851171 1.912265 3.466637 4.045629 2.968947 4.689094 5.339548 0.971520 0.000000 5.541761 6.361924 6.390943 5.741942 4.238887 5.922294 2.868261 6.610508 6.451800 0.000000 5.338506 5.970022 6.257828 5.719339 3.988034 5.153157 2.944288 5.878403 5.809835 1.017294 0.000000 3.521750 3.105043 3.826557 4.892584 3.148711 5.359498 5.764311 0.979421 1.528574 6.168998 5.480379 0.000000 5.005787 5.865071 5.944027 4.991923 3.849570 5.681801 1.954759 6.536901 6.230177 1.035687 1.649606 6.179210 0.000000 5.452394 5.021808 6.751646 5.851265 4.797233 0.965183 4.044199 4.549585 4.459390 5.039111 4.227874 4.915475 4.884369 0.000000 5.280807 4.764485 6.472146 5.910755 4.596052 1.552471 4.506715 3.783326 3.857967 5.229633 4.328743 4.153358 5.190422 0.986858 0.000000 4.520503 5.363457 5.582657 4.114505 3.723728 5.516877 0.983268 6.641606 6.133231 2.541439 2.955554 6.433742 1.508736 4.904319 5.362260 0.000000 4.070537 5.095380 4.988311 3.532184 3.429341 6.140485 1.558537 6.665422 6.084914 3.068091 3.553683 6.406340 2.083451 5.558873 5.930664 0.985742 0.000000 4.861595 6.038950 3.963626 5.480559 4.541526 9.798615 6.853622 6.725814 6.498621 6.488592 6.683449 5.913220 6.434563 9.115386 8.782957 6.720940 6.047918 0.000000 4.423071 5.454227 3.411906 5.235336 4.204912 9.407998 6.879982 5.978188 5.786639 6.681285 6.733639 5.171409 6.627529 8.765214 8.356893 6.887199 6.259497 0.981146 0.000000 5.111730 6.312407 4.087336 5.555584 5.021689 10.367595 7.267886 7.302683 6.985793 7.145559 7.401344 6.552255 6.987486 9.730121 9.439586 7.108251 6.342604 0.965190 1.545302 0.000000 3.575972 4.920568 3.545580 3.907103 2.779756 7.703612 4.187070 5.939112 5.569100 3.967191 4.284483 5.269419 3.735094 6.981807 6.868576 3.970107 3.350885 2.765903 3.071784 3.255064 0.000000 2.698537 3.988516 2.857578 3.222187 1.803889 6.866824 3.716317 5.007785 4.604272 3.880760 3.992470 4.392546 3.592309 6.180288 6.028388 3.728763 3.192164 3.173749 3.179792 3.692823 0.981964 0.000000 3.849558 5.174661 3.440600 4.308532 3.255685 8.418120 5.121606 6.108661 5.779604 4.854156 5.121165 5.370905 4.696940 7.711632 7.509979 4.942332 4.287558 1.784491 2.169763 2.306686 0.983590 1.571401 0.000000 5.336997 5.640572 6.267482 6.013056 4.011707 4.355393 3.759316 4.861888 5.000320 2.591974 1.583011 4.527081 3.096216 3.392638 3.204168 4.117084 4.689121 7.066449 6.908248 7.857275 5.007274 4.492249 5.703618 0.000000 5.235386 5.611091 5.972562 6.076948 3.861877 5.067281 4.295289 4.617056 4.853262 2.893736 2.022942 4.110062 3.491939 4.127589 3.758589 4.590656 5.002288 6.416303 6.230487 7.260541 4.638222 4.160119 5.210473 0.985460 0.000000 4.687764 4.832146 5.723694 5.377492 3.479965 3.563906 3.405136 4.123987 4.190123 3.067334 2.109456 3.925400 3.279801 2.624225 2.391572 3.971864 4.509699 7.061626 6.812562 7.801299 4.997745 4.328673 5.691485 0.966629 1.554675 0.000000 3.823909 4.441571 2.782091 4.970622 3.801486 8.579728 6.931308 4.547465 4.440822 7.041015 6.841603 3.791559 6.983326 8.030751 7.491317 7.187337 6.679989 2.765458 1.797468 3.212602 3.952397 3.588593 3.336250 6.632952 5.958094 6.358811 0.000000 4.465160 4.891579 3.317778 5.605618 4.622815 9.195014 7.807680 4.866993 4.810319 7.988130 7.754925 4.185591 7.931041 8.700231 8.110827 8.100886 7.584200 3.401364 2.428239 3.700048 4.889379 4.533542 4.226570 7.456766 6.767644 7.149153 0.965612 0.000000 2.965063 3.604051 1.830256 4.077517 3.202510 8.059141 6.363629 4.209842 3.910532 6.846869 6.657529 3.587858 6.656001 7.571124 7.099176 6.673339 6.131360 3.055946 2.189818 3.361242 3.737347 3.235426 3.254926 6.499762 5.944212 6.115353 0.973851 1.548121 0.000000 3.652382 4.922840 4.149213 2.896502 3.460611 7.374076 3.121340 6.928927 6.249130 4.459052 4.951292 6.604508 3.626859 6.857091 7.094857 2.776017 1.792928 5.055292 5.335083 5.113229 2.791674 2.821853 3.483232 5.958294 6.043333 5.723081 5.962932 6.802884 5.354090 0.000000 2.865705 4.075294 3.454390 1.946640 2.972327 6.921828 3.092569 6.300245 5.547021 4.856305 5.173220 6.064243 4.010397 6.485932 6.688922 3.052502 2.167344 5.125320 5.235997 5.165772 3.043473 2.786644 3.650172 5.962156 6.053923 5.578928 5.601911 6.389009 4.880631 0.971169 0.000000 3.529257 4.904644 3.820950 3.138527 3.134157 7.567211 3.431749 6.641636 6.049622 4.188941 4.674810 6.192785 3.530527 6.965945 7.086414 3.081400 2.170202 4.150832 4.479473 4.287041 1.843693 2.050722 2.531254 5.647262 5.584305 5.496483 5.243432 6.116752 4.741952 0.979283 1.527929 0.000000 5.338517 4.753360 6.244582 6.324331 4.632069 3.179048 5.564568 2.756261 3.253206 5.819709 4.858357 3.047355 5.962482 2.733926 1.750091 6.357353 6.777096 8.306613 7.755047 9.030292 6.864998 6.009928 7.319312 3.434038 3.542470 2.761487 6.674586 7.181827 6.446802 7.693278 7.262046 7.486192 0.000000 4.607149 3.947690 5.417929 5.694631 4.045906 3.598515 5.500936 1.771044 2.312168 5.962355 5.070273 2.143005 6.019660 3.213471 2.292612 6.307527 6.590728 7.667262 7.050702 8.349597 6.409469 5.509853 6.781008 3.776360 3.736226 3.031256 5.858773 6.319755 5.594494 7.296102 6.790627 7.061882 0.985783 0.000000 5.506202 5.150159 6.337793 6.536309 4.587130 3.760716 5.513140 3.135631 3.691202 5.297468 4.314173 3.126002 5.589372 3.115996 2.219661 6.201106 6.635949 7.934104 7.436632 8.719855 6.507664 5.729750 6.956204 2.794685 2.767861 2.335901 6.486211 7.048019 6.368968 7.591946 7.265826 7.292433 0.965739 1.549117 0.000000 5.500781 6.559857 5.789533 6.010285 4.195662 7.635349 4.585495 6.614807 6.565988 2.545845 2.886402 5.869235 3.070119 6.730173 6.597835 4.242443 4.187110 4.495304 4.814514 5.266168 2.707408 3.023586 3.223305 3.737310 3.272087 4.250223 5.537807 6.468408 5.634144 4.670018 5.120501 3.917995 6.554203 6.442237 5.888533 0.000000 4.765979 5.932903 4.948627 5.235852 3.573844 7.640435 4.337426 6.300468 6.144907 2.932631 3.290486 5.556261 3.145009 6.788782 6.656786 4.015802 3.749740 3.680834 4.022267 4.398530 1.725209 2.151717 2.265259 4.118789 3.665979 4.431194 4.838479 5.786598 4.860653 3.914982 4.331544 3.079717 6.614876 6.367278 6.051150 0.989310 0.000000 5.421533 6.335156 5.700091 6.140463 4.062226 7.309961 4.853647 5.997795 6.073217 2.855568 2.849027 5.213792 3.484811 6.391233 6.131342 4.694489 4.716598 4.580611 4.723640 5.445307 3.086430 3.169859 3.486486 3.271539 2.606682 3.805489 5.187626 6.083555 5.365065 5.243632 5.547455 4.486098 5.879985 5.776646 5.155429 0.980996 1.558272 0.000000 5.437584 5.982572 5.755672 6.460451 4.108248 6.618017 5.425809 4.848408 5.183910 3.808223 3.280308 4.056356 4.449398 5.722700 5.217255 5.580605 5.729998 5.304351 5.111245 6.231875 4.214627 3.914912 4.486399 2.749476 1.774791 3.183003 4.962609 5.733851 5.215494 6.344529 6.401086 5.652718 4.543465 4.473281 3.728512 2.794746 3.150396 1.831064 0.000000 4.754237 5.241599 4.964865 5.900326 3.538366 6.499589 5.426106 4.064483 4.400467 4.299280 3.761959 3.201719 4.757161 5.670686 5.088357 5.680664 5.720659 4.805595 4.460864 5.714361 3.954591 3.516123 4.113239 3.146863 2.223326 3.296340 4.080508 4.824492 4.327706 6.137641 6.068601 5.437254 4.260605 3.988400 3.567829 3.225335 3.287440 2.336966 0.988157 0.000000 6.280612 6.742366 6.517434 7.364927 4.998504 7.193243 6.349517 5.289244 5.760136 4.586019 4.037562 4.488506 5.312906 6.308226 5.727675 6.503191 6.679480 5.830863 5.611371 6.784948 5.057428 4.807028 5.229089 3.361606 2.400168 3.857139 5.408481 6.086710 5.787452 7.289278 7.351703 6.571913 4.859924 4.854830 3.977317 3.481163 3.930730 2.506673 0.965071 1.565763 0.000000 3.558909 3.877313 3.587728 4.896508 2.728652 6.318894 5.471504 2.803033 3.038219 5.231613 4.713247 1.852357 5.378581 5.655555 5.015833 5.891810 5.762996 4.391401 3.764180 5.167034 3.889262 3.196669 3.889408 4.079215 3.384677 3.807605 2.812624 3.486683 2.898799 5.849371 5.532440 5.215839 4.088546 3.443595 3.743042 4.313944 3.988106 3.640683 2.702835 1.731248 3.219180 0.000000 3.654625 4.076664 3.293181 4.996771 3.081556 7.179313 6.068584 3.303863 3.458500 5.880571 5.476443 2.369315 5.983754 6.553117 5.927728 6.425413 6.160939 3.743286 2.997221 4.481332 3.847783 3.263023 3.606664 4.987897 4.263757 4.741372 1.888834 2.543213 2.164199 5.967849 5.641699 5.269608 4.981744 4.262713 4.681928 4.640473 4.184331 4.044036 3.336605 2.371958 3.773286 0.976494 0.000000 2.689380 3.180899 2.939996 3.968403 1.742966 5.839854 4.583292 2.812328 2.743276 4.677654 4.228089 2.038903 4.667851 5.186226 4.678400 5.021443 4.852159 4.248088 3.711472 4.948283 3.257658 2.430522 3.419751 3.800368 3.275058 3.422066 2.950174 3.740065 2.743449 4.935690 4.582297 4.369778 4.082516 3.434178 3.837386 4.025097 3.577917 3.522857 2.968316 2.138314 3.697403 0.987258 1.540090 0.000000 3.344220 3.458643 4.731547 3.378955 2.785220 3.176915 1.768025 4.451621 3.910562 3.889361 3.490444 4.570880 3.278946 2.717901 3.075999 2.741707 3.107971 7.167646 6.947559 7.627855 4.829757 4.055991 5.620424 3.523173 4.060962 2.770840 6.537556 7.309507 5.915530 4.199920 3.783377 4.418682 4.159991 4.034906 4.345885 5.363159 5.099701 5.320661 5.303114 5.104172 6.168547 4.815814 5.503781 3.976414 0.000000 4.045103 3.901183 5.415532 4.251895 3.426905 2.241889 2.488347 4.321198 3.931981 4.146175 3.550228 4.543681 3.716655 1.729702 2.173765 3.431429 3.956226 7.844051 7.569398 8.370867 5.571153 4.777151 6.344158 3.237613 3.891708 2.403823 7.022107 7.760889 6.459401 5.161082 4.767565 5.332729 3.490978 3.549428 3.745135 5.765709 5.637456 5.601183 5.325178 5.181227 6.105704 4.997489 5.789364 4.286516 0.988951 0.000000 1.995870 2.600981 3.186408 2.587953 0.979913 4.514869 2.463411 3.627755 3.087815 3.761682 3.428762 3.426328 3.304243 3.930475 3.853229 3.110360 3.037959 5.409690 5.133883 5.906499 3.325204 2.421573 3.979177 3.449758 3.530070 2.821205 4.741279 5.552653 4.160205 3.535540 3.083019 3.395501 4.196253 3.762905 4.195875 4.300148 3.833838 4.186477 4.200254 3.788807 5.109973 3.255727 3.810348 2.314577 1.829456 2.477514 0.000000 3.177730 3.091864 4.601930 2.987629 3.054217 3.319324 2.319964 4.551355 3.862451 4.779556 4.441613 4.809241 4.079294 3.129050 3.508404 3.268122 3.471598 7.475286 7.211626 7.841012 5.261887 4.458998 5.993769 4.455147 4.952947 3.651119 6.716668 7.423233 5.991393 4.297677 3.713560 4.650554 4.595358 4.360803 4.940483 6.150791 5.782964 6.133485 6.104912 5.802398 6.970793 5.266902 5.867204 4.399312 0.965702 1.558370 2.242544 0.000000 5.411394 6.361833 6.051723 5.728538 4.069897 6.606929 3.445582 6.562605 6.438708 1.034911 1.615106 5.988735 1.684822 5.705921 5.755023 3.073078 3.309065 5.629945 5.879327 6.323100 3.274131 3.344449 4.078659 2.923108 2.870653 3.443843 6.388954 7.342070 6.293798 4.338463 4.788546 3.855732 6.078326 6.110348 5.484635 1.516928 1.982724 1.962475 3.273524 3.767159 4.054880 4.782783 5.322008 4.303303 4.404013 4.750324 3.828270 5.259901 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8973,-1.3129,1.5975;-.0761,-2.4726,1.7699;-2.1936,-1.7436,1.1904;-1.0215,-.6919,2.8796;-.3669,-.415,.6107;4.9036,-1.0564,1.381;1.4191,1.9014,2.0058;1.1542,-3.3091,-.6814;.8456,-3.096,.2148;1.3547,3.2959,-.4998;1.9205,2.5172,-.8293;.5643,-2.7757,-1.2532;1.1531,3.12,.5007;4.4274,-.4954,.7564;4.1407,-1.0981,.0295;.9833,2.7817,1.9612;.0397,2.6046,2.1846;-4.4098,.4217,-1.2816;-4.0766,-.4972,-1.3673;-5.1585,.3623,-.6754;-2.1903,1.563,-.0893;-1.5744,.819,.0879;-3.0043,1.1604,-.4671;2.6034,1.2583,-1.5036;1.9197,.9962,-2.1631;2.6386,.5341,-.8644;-3.1516,-2.0379,-1.405;-3.6064,-2.8688,-1.5928;-2.8705,-2.0918,-.4741;-1.6392,2.123,2.5895;-1.4735,1.2012,2.8463;-1.9944,2.0405,1.6806;3.5222,-2.0446,-1.3063;2.6792,-2.4908,-1.0571;3.2774,-1.4096,-1.9915;-.7222,2.9117,-1.9212;-1.3353,2.4455,-1.3003;-.3677,2.201,-2.497;.5142,.7699,-3.223;.0973,-.0572,-2.8788;.6516,.6358,-4.1688;-.4652,-1.3946,-1.9341;-1.3968,-1.6788,-2.0043;-.4151,-1.0015,-1.0299;2.046,.2578,1.8282;2.9269,-.0016,1.4612;.519,-.0998,.8862;1.926,-.2766,2.6235;.476,3.2085,-1.0395; 0.2247422 0.1889992 0.1744866 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 8.80D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 610 610 610 610 610 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94269833640 -1471.94269834 1 1.467076415641e+03 -7.735480293252e+03 2.670109146654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT27891S Fri Jul 19 08:51:00 2024 -24.64645 -24.64182 -24.64146 -19.16935 -19.13905 -19.13463 -19.13176 -19.13023 -19.12540 -19.12460 -19.12393 -19.12377 -19.12333 -19.12263 -19.12069 -19.12061 -19.11958 -19.11297 -6.85308 -1.19652 -1.15515 -1.15070 -1.07460 -1.03218 -1.02766 -1.02675 -1.02233 -1.01941 -1.01786 -1.01549 -1.01210 -1.00908 -1.00594 -1.00114 -1.00008 -0.99614 -0.99237 -0.57548 -0.57132 -0.56117 -0.55104 -0.54771 -0.54507 -0.54068 -0.53822 -0.53571 -0.53390 -0.53271 -0.53214 -0.53091 -0.53002 -0.52866 -0.52090 -0.50999 -0.49821 -0.49301 -0.44872 -0.44073 -0.43348 -0.42634 -0.42403 -0.42097 -0.41649 -0.41615 -0.41361 -0.41247 -0.40907 -0.39978 -0.39823 -0.39398 -0.39156 -0.38853 -0.38364 -0.38016 -0.37756 -0.36906 -0.35692 -0.33615 -0.33465 -0.33225 -0.33023 -0.32913 -0.32634 -0.32555 -0.32480 -0.32399 -0.32260 -0.32034 -0.31971 -0.31862 -0.31409 -0.00929 0.01245 0.01952 0.02544 0.04533 0.05306 0.06134 0.06332 0.06538 0.08019 0.08934 0.09169 0.09771 0.10308 0.10842 0.11150 0.11431 0.12241 0.12789 0.13220 0.13696 0.14204 0.14444 0.14912 0.15142 0.15310 0.15856 0.15985 0.16338 0.16537 0.16918 0.17455 0.18237 0.18390 0.18626 0.19034 0.19396 0.19822 0.20204 0.20404 0.20602 0.21166 0.21334 0.21496 0.21855 0.22411 0.23106 0.23306 0.23627 0.23847 0.24173 0.24362 0.24875 0.25208 0.25633 0.25984 0.26411 0.26453 0.26693 0.26851 0.27447 0.27744 0.27850 0.27984 0.28234 0.28601 0.28812 0.29167 0.29502 0.29684 0.29967 0.30048 0.30270 0.30679 0.31595 0.31827 0.32043 0.32931 0.33205 0.33541 0.33766 0.33999 0.34795 0.35590 0.36011 0.36406 0.36901 0.37421 0.38553 0.39508 0.40119 0.41151 0.42085 0.43771 0.44417 0.44728 0.45758 0.46868 0.47028 0.48155 0.48862 0.49536 0.50100 0.50372 0.51239 0.51528 0.51990 0.52754 0.53685 0.53756 0.54381 0.54700 0.55254 0.56094 0.57146 0.57486 0.58051 0.58240 0.59279 0.59848 0.60130 0.60816 0.61163 0.61449 0.61751 0.62052 0.63321 0.63828 0.64645 0.65393 0.65883 0.66551 0.66950 0.67592 0.68149 0.68692 0.69228 0.69560 0.71073 0.72690 0.73358 0.76010 0.77674 0.84070 0.94792 0.94910 0.96193 0.96622 0.96897 0.97270 0.97998 0.98709 0.99383 0.99877 1.00383 1.01137 1.01243 1.01684 1.02234 1.02381 1.03418 1.04115 1.04146 1.04997 1.05308 1.06571 1.06970 1.07351 1.07921 1.08327 1.09269 1.09337 1.09897 1.10483 1.11112 1.11425 1.11762 1.12212 1.12775 1.13024 1.14358 1.15023 1.15569 1.15823 1.16432 1.17300 1.18422 1.19054 1.20075 1.21788 1.23532 1.25366 1.25762 1.26457 1.26957 1.28494 1.29000 1.29721 1.30539 1.30686 1.32100 1.32377 1.33368 1.33467 1.33855 1.34428 1.34961 1.35437 1.36103 1.36539 1.37653 1.37754 1.38057 1.38613 1.39443 1.39924 1.40287 1.41685 1.41833 1.42640 1.43209 1.43703 1.43897 1.44658 1.45496 1.45847 1.46963 1.47342 1.48142 1.48991 1.49018 1.49555 1.50164 1.51106 1.51637 1.53247 1.53802 1.54124 1.54200 1.55105 1.57667 1.58005 1.58919 1.59766 1.60440 1.61361 1.61783 1.62384 1.64244 1.64810 1.65285 1.65996 1.66838 1.67863 1.68243 1.69235 1.70457 1.70896 1.71497 1.73092 1.73415 1.73730 1.74370 1.75427 1.76370 1.77428 1.77929 1.78479 1.79390 1.80345 1.81699 1.82901 1.84221 1.85712 1.88083 1.89598 1.90263 2.00046 2.02426 2.03333 2.03742 2.04762 2.07112 2.07854 2.09406 2.13893 2.14939 2.16775 2.20040 2.22673 2.23485 2.23921 2.25169 2.25653 2.26467 2.27793 2.29293 2.31259 2.32198 2.33704 2.34538 2.35323 2.36834 2.38160 2.39083 2.39841 2.41531 2.42229 2.44277 2.46894 2.48749 2.50024 2.52717 2.55517 2.58088 2.59355 2.61687 2.61925 2.63132 2.65007 2.68898 2.69751 2.70553 2.71424 2.72145 2.72840 2.73368 2.74532 2.74882 2.75366 2.76492 2.78648 2.79440 2.80347 2.81784 2.82819 2.84632 2.85516 2.87744 2.88665 2.90151 2.90799 2.95763 2.96611 3.07353 3.07503 3.08711 3.09136 3.09880 3.10026 3.10432 3.10533 3.10897 3.11864 3.11981 3.12542 3.12898 3.13263 3.13568 3.14045 3.14308 3.15159 3.15407 3.15874 3.15907 3.16989 3.17565 3.18201 3.18627 3.19076 3.19338 3.21642 3.27732 3.28996 3.30095 3.31050 3.31178 3.31903 3.32204 3.32828 3.33406 3.33941 3.34448 3.35297 3.35489 3.35902 3.36935 3.39116 3.51142 3.56344 3.67039 3.67845 3.69062 3.70062 3.70794 3.72015 3.72768 3.73179 3.73721 3.74376 3.76086 3.77126 3.78652 3.79629 3.80861 3.81506 3.83409 3.85550 3.85846 3.89344 3.90022 3.90391 3.90716 3.91283 3.91779 3.92781 3.92902 3.93398 3.94215 3.94578 3.95443 3.95999 3.96380 3.96976 3.97390 3.99830 4.00552 4.02611 4.10198 4.20952 4.23987 4.39957 4.65136 4.67082 4.98370 4.99795 5.01604 5.01910 5.02667 5.03158 5.03722 5.04648 5.05445 5.05848 5.10016 5.13749 5.16079 5.21329 5.25580 5.38732 5.39215 5.40031 5.40759 5.42243 5.42652 5.44136 5.44760 5.45970 5.47583 5.48611 5.49229 5.50399 5.51913 5.64705 5.65063 5.66152 5.66208 5.66710 5.67261 5.68040 5.68813 5.69858 5.70281 5.70723 5.72500 5.72868 5.74463 5.77598 5.81169 6.34338 6.37921 6.42195 6.43938 6.44659 6.47864 6.48908 6.65729 6.68070 14.59860 49.88619 49.89011 49.89549 49.90800 49.91633 49.92048 49.92492 49.93140 49.93199 49.94110 49.95003 49.95760 49.96849 49.99532 50.01177 66.84870 66.86362 66.87249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.007312 -0.457230 -0.448530 -0.469749 -0.879851 0.325034 0.412254 -0.666695 0.298853 -0.662616 0.451270 0.343605 0.503629 -0.757072 0.424896 -0.786103 0.402024 -0.740037 0.407146 0.318128 -0.889619 0.389132 0.483357 -0.641106 0.378511 0.322927 -0.680356 0.348263 0.328170 -0.654929 0.293142 0.351965 -0.739947 0.433499 0.304944 -0.738008 0.411244 0.373602 -0.756876 0.401621 0.356881 -0.784898 0.389437 0.377804 -0.842833 0.483458 0.469004 0.330365 0.474979 -0.00000 -0.4072 -4.1012 -6.6142 7.7931 -117.7494 -162.5687 -126.1893 15.0566 15.2811 -0.2015 17.7531 -27.0662 9.3131 15.0566 15.2811 -0.2015 -138.9518 -47.2643 -111.7699 -60.3539 -90.0140 47.9829 72.7136 -43.0989 -19.7633 -58.0651 -3442.7923 -3394.7878 -2052.2333 140.0025 234.4300 254.0563 -31.8584 28.4571 -83.6716 -1140.5930 -1070.7049 -1061.7443 -17.1816 130.0646 59.5734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF561 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9426983 RMSD=2.317e-09 Dipole=2.7338765,-1.3430111,-0.3506096 Quadrupole=16.8086099,-0.6287226,-16.1798874,11.9479982,9.865421,-7.4509388 PG=C01 [X(B1F3H30O15)] 0 -0.1922622317 1.4191791562 -1.6974359409 0 -0.2411204138 0.6779686305 -2.9210343737 0 0.9424358859 2.2804984202 -1.7453782616 0 -1.3648429089 2.2365862302 -1.654612743 0 -0.0870496959 0.5636478125 -0.5493155386 0 -3.0188393591 -3.6382471914 -2.1404922368 0 -3.0105863897 -0.0200498041 0.7211938869 0 1.3592552997 -1.6991932534 -2.8180150944 0 0.7431643174 -0.9611143819 -2.9577358567 0 -1.6682373111 -1.0763567288 3.0253721672 0 -1.3706503933 -1.8102863465 2.3868759734 0 1.8604243316 -1.4239397525 -2.0228229392 0 -2.2522536588 -0.4190103278 2.4781356075 0 -2.5457501486 -3.4841100688 -1.3134452656 0 -1.5976483572 -3.6679646015 -1.5163944369 0 -3.1321196266 0.4250438984 1.5894895011 0 -2.7577692677 1.3279154671 1.4615379225 0 3.0027822888 3.169028884 1.5220088673 0 3.2904138037 2.7422611197 0.6866734596 0 2.9403457624 4.1097783864 1.3154069897 0 0.5140377749 1.9863121348 1.761909868 0 0.3879791922 1.4678896756 0.9375304237 0 1.3749416114 2.4517524179 1.6636298474 0 -0.6670318789 -2.8692694327 1.4437966619 0 0.2833486427 -2.6422655875 1.5717732921 0 -0.8631359351 -2.6551310877 0.5218099282 0 3.5101826032 1.7657928697 -0.8063443752 0 4.2294992237 1.9729436797 -1.4163275573 0 2.6875996819 1.9869714721 -1.2783849342 0 -2.0270945029 2.9203657681 1.0810027289 0 -1.9146992623 2.8092466209 0.1227804123 0 -1.1267670455 2.7592338675 1.4309195065 0 0.1221468233 -3.9099583898 -1.7321728143 0 0.5405239041 -3.1090621245 -2.1262455899 0 0.4949868014 -3.9768655608 -0.8438233446 0 0.6034885214 -0.0505226742 3.5433033442 0 0.6344432665 0.7379695317 2.9465992881 0 1.1641103142 -0.7198795111 3.0960704955 0 1.8807782269 -1.9938363502 1.9932485512 0 2.1764256294 -1.5511772983 1.1607221138 0 2.5861560677 -2.6015396448 2.2472185715 0 2.304752127 -0.7361469331 -0.3612754298 0 2.9408672429 -0.0026004696 -0.4652315685 0 1.4283266638 -0.2825414531 -0.3895351772 0 -2.4931694744 -0.8222289063 -0.7669933902 0 -2.5430047249 -1.7900486679 -0.9641376849 0 -0.8692900389 -0.0241945374 -0.4966849213 0 -2.8106888106 -0.3762623697 -1.5625277476 0 -0.7856119353 -0.6033121535 3.2866036695 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1923,1.4192,-1.6974;-.2411,.678,-2.921;.9424,2.2805,-1.7454;-1.3648,2.2366,-1.6546;-.0871,.5636,-.5493;-3.0188,-3.6382,-2.1405;-3.0106,-.02,.7212;1.3593,-1.6992,-2.818;.7432,-.9611,-2.9577;-1.6682,-1.0764,3.0254;-1.3706,-1.8103,2.3869;1.8604,-1.4239,-2.0228;-2.2523,-.419,2.4781;-2.5457,-3.4841,-1.3134;-1.5976,-3.668,-1.5164;-3.1321,.425,1.5895;-2.7578,1.3279,1.4615;3.0028,3.169,1.522;3.2904,2.7423,.6867;2.9403,4.1098,1.3154;.514,1.9863,1.7619;.388,1.4679,.9375;1.3749,2.4518,1.6636;-.667,-2.8693,1.4438;.2833,-2.6423,1.5718;-.8631,-2.6551,.5218;3.5102,1.7658,-.8063;4.2295,1.9729,-1.4163;2.6876,1.987,-1.2784;-2.0271,2.9204,1.081;-1.9147,2.8092,.1228;-1.1268,2.7592,1.4309;.1221,-3.91,-1.7322;.5405,-3.1091,-2.1262;.495,-3.9769,-.8438;.6035,-.0505,3.5433;.6344,.738,2.9466;1.1641,-.7199,3.0961;1.8808,-1.9938,1.9932;2.1764,-1.5512,1.1607;2.5862,-2.6015,2.2472;2.3048,-.7361,-.3613;2.9409,-.0026,-.4652;1.4283,-.2825,-.3895;-2.4932,-.8222,-.767;-2.543,-1.79,-.9641;-.8693,-.0242,-.4967;-2.8107,-.3763,-1.5625;-.7856,-.6033,3.2866; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF561/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua-BF3/ CONF561 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1125 A 1011 A 1011 1432 1125 91 91 2126.3954898294 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0596017833 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431424 0.000000 1.425380 2.313239 0.000000 1.430012 2.301275 2.309481 0.000000 1.435682 2.379466 2.331948 2.377638 0.000000 5.810628 5.191790 7.132977 6.122536 5.364994 0.000000 3.982976 4.628498 5.196430 3.666788 3.240673 4.613097 0.000000 3.658846 2.867528 4.142733 4.925909 3.515572 4.835978 5.868649 0.000000 2.851171 1.912265 3.466637 4.045629 2.968947 4.689094 5.339548 0.971520 0.000000 5.541761 6.361924 6.390943 5.741942 4.238887 5.922294 2.868261 6.610508 6.451800 0.000000 5.338506 5.970022 6.257828 5.719339 3.988034 5.153157 2.944288 5.878403 5.809835 1.017294 0.000000 3.521750 3.105043 3.826557 4.892584 3.148711 5.359498 5.764311 0.979421 1.528574 6.168998 5.480379 0.000000 5.005787 5.865071 5.944027 4.991923 3.849570 5.681801 1.954759 6.536901 6.230177 1.035687 1.649606 6.179210 0.000000 5.452394 5.021808 6.751646 5.851265 4.797233 0.965183 4.044199 4.549585 4.459390 5.039111 4.227874 4.915475 4.884369 0.000000 5.280807 4.764485 6.472146 5.910755 4.596052 1.552471 4.506715 3.783326 3.857967 5.229633 4.328743 4.153358 5.190422 0.986858 0.000000 4.520503 5.363457 5.582657 4.114505 3.723728 5.516877 0.983268 6.641606 6.133231 2.541439 2.955554 6.433742 1.508736 4.904319 5.362260 0.000000 4.070537 5.095380 4.988311 3.532184 3.429341 6.140485 1.558537 6.665422 6.084914 3.068091 3.553683 6.406340 2.083451 5.558873 5.930664 0.985742 0.000000 4.861595 6.038950 3.963626 5.480559 4.541526 9.798615 6.853622 6.725814 6.498621 6.488592 6.683449 5.913220 6.434563 9.115386 8.782957 6.720940 6.047918 0.000000 4.423071 5.454227 3.411906 5.235336 4.204912 9.407998 6.879982 5.978188 5.786639 6.681285 6.733639 5.171409 6.627529 8.765214 8.356893 6.887199 6.259497 0.981146 0.000000 5.111730 6.312407 4.087336 5.555584 5.021689 10.367595 7.267886 7.302683 6.985793 7.145559 7.401344 6.552255 6.987486 9.730121 9.439586 7.108251 6.342604 0.965190 1.545302 0.000000 3.575972 4.920568 3.545580 3.907103 2.779756 7.703612 4.187070 5.939112 5.569100 3.967191 4.284483 5.269419 3.735094 6.981807 6.868576 3.970107 3.350885 2.765903 3.071784 3.255064 0.000000 2.698537 3.988516 2.857578 3.222187 1.803889 6.866824 3.716317 5.007785 4.604272 3.880760 3.992470 4.392546 3.592309 6.180288 6.028388 3.728763 3.192164 3.173749 3.179792 3.692823 0.981964 0.000000 3.849558 5.174661 3.440600 4.308532 3.255685 8.418120 5.121606 6.108661 5.779604 4.854156 5.121165 5.370905 4.696940 7.711632 7.509979 4.942332 4.287558 1.784491 2.169763 2.306686 0.983590 1.571401 0.000000 5.336997 5.640572 6.267482 6.013056 4.011707 4.355393 3.759316 4.861888 5.000320 2.591974 1.583011 4.527081 3.096216 3.392638 3.204168 4.117084 4.689121 7.066449 6.908248 7.857275 5.007274 4.492249 5.703618 0.000000 5.235386 5.611091 5.972562 6.076948 3.861877 5.067281 4.295289 4.617056 4.853262 2.893736 2.022942 4.110062 3.491939 4.127589 3.758589 4.590656 5.002288 6.416303 6.230487 7.260541 4.638222 4.160119 5.210473 0.985460 0.000000 4.687764 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4.149213 2.896502 3.460611 7.374076 3.121340 6.928927 6.249130 4.459052 4.951292 6.604508 3.626859 6.857091 7.094857 2.776017 1.792928 5.055292 5.335083 5.113229 2.791674 2.821853 3.483232 5.958294 6.043333 5.723081 5.962932 6.802884 5.354090 0.000000 2.865705 4.075294 3.454390 1.946640 2.972327 6.921828 3.092569 6.300245 5.547021 4.856305 5.173220 6.064243 4.010397 6.485932 6.688922 3.052502 2.167344 5.125320 5.235997 5.165772 3.043473 2.786644 3.650172 5.962156 6.053923 5.578928 5.601911 6.389009 4.880631 0.971169 0.000000 3.529257 4.904644 3.820950 3.138527 3.134157 7.567211 3.431749 6.641636 6.049622 4.188941 4.674810 6.192785 3.530527 6.965945 7.086414 3.081400 2.170202 4.150832 4.479473 4.287041 1.843693 2.050722 2.531254 5.647262 5.584305 5.496483 5.243432 6.116752 4.741952 0.979283 1.527929 0.000000 5.338517 4.753360 6.244582 6.324331 4.632069 3.179048 5.564568 2.756261 3.253206 5.819709 4.858357 3.047355 5.962482 2.733926 1.750091 6.357353 6.777096 8.306613 7.755047 9.030292 6.864998 6.009928 7.319312 3.434038 3.542470 2.761487 6.674586 7.181827 6.446802 7.693278 7.262046 7.486192 0.000000 4.607149 3.947690 5.417929 5.694631 4.045906 3.598515 5.500936 1.771044 2.312168 5.962355 5.070273 2.143005 6.019660 3.213471 2.292612 6.307527 6.590728 7.667262 7.050702 8.349597 6.409469 5.509853 6.781008 3.776360 3.736226 3.031256 5.858773 6.319755 5.594494 7.296102 6.790627 7.061882 0.985783 0.000000 5.506202 5.150159 6.337793 6.536309 4.587130 3.760716 5.513140 3.135631 3.691202 5.297468 4.314173 3.126002 5.589372 3.115996 2.219661 6.201106 6.635949 7.934104 7.436632 8.719855 6.507664 5.729750 6.956204 2.794685 2.767861 2.335901 6.486211 7.048019 6.368968 7.591946 7.265826 7.292433 0.965739 1.549117 0.000000 5.500781 6.559857 5.789533 6.010285 4.195662 7.635349 4.585495 6.614807 6.565988 2.545845 2.886402 5.869235 3.070119 6.730173 6.597835 4.242443 4.187110 4.495304 4.814514 5.266168 2.707408 3.023586 3.223305 3.737310 3.272087 4.250223 5.537807 6.468408 5.634144 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3.273524 3.767159 4.054880 4.782783 5.322008 4.303303 4.404013 4.750324 3.828270 5.259901 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8973,-1.3129,1.5975;-.0761,-2.4726,1.7699;-2.1936,-1.7436,1.1904;-1.0215,-.6919,2.8796;-.3669,-.415,.6107;4.9036,-1.0564,1.381;1.4191,1.9014,2.0058;1.1542,-3.3091,-.6814;.8456,-3.096,.2148;1.3547,3.2959,-.4998;1.9205,2.5172,-.8293;.5643,-2.7757,-1.2532;1.1531,3.12,.5007;4.4274,-.4954,.7564;4.1407,-1.0981,.0295;.9833,2.7817,1.9612;.0397,2.6046,2.1846;-4.4098,.4217,-1.2816;-4.0766,-.4972,-1.3673;-5.1585,.3623,-.6754;-2.1903,1.563,-.0893;-1.5744,.819,.0879;-3.0043,1.1604,-.4671;2.6034,1.2583,-1.5036;1.9197,.9962,-2.1631;2.6386,.5341,-.8644;-3.1516,-2.0379,-1.405;-3.6064,-2.8688,-1.5928;-2.8705,-2.0918,-.4741;-1.6392,2.123,2.5895;-1.4735,1.2012,2.8463;-1.9944,2.0405,1.6806;3.5222,-2.0446,-1.3063;2.6792,-2.4908,-1.0571;3.2774,-1.4096,-1.9915;-.7222,2.9117,-1.9212;-1.3353,2.4455,-1.3003;-.3677,2.201,-2.497;.5142,.7699,-3.223;.0973,-.0572,-2.8788;.6516,.6358,-4.1688;-.4652,-1.3946,-1.9341;-1.3968,-1.6788,-2.0043;-.4151,-1.0015,-1.0299;2.046,.2578,1.8282;2.9269,-.0016,1.4612;.519,-.0998,.8862;1.926,-.2766,2.6235;.476,3.2085,-1.0395; 0.2247422 0.1889992 0.1744866 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1011 RedAO= T EigKep= 2.16D-05 NBF= 1011 NBsUse= 1011 1.00D-06 EigRej= -1.00D+00 NBFU= 1011 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1097 1097 1097 1097 1097 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.95406083455 -1472.00374664370 -0.049685809152 -1472.00395272758 -0.000206083876 -1472.00411293054 -0.000160202962 -1472.00412496743 -0.000012036891 -1472.00412607993 -0.000001112500 -1472.00412611177 -0.000000031838 -1472.00412612578 -0.000000014010 -1472.00412612588 -0.000000000104 -1472.00412613 9 1.466902695521e+03 -7.736117018953e+03 2.670858164686e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15096934256 LenY= 15095667506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT5493.700S Fri Jul 19 08:56:46 2024 -24.64465 -24.64001 -24.63966 -19.16886 -19.13861 -19.13447 -19.13148 -19.12983 -19.12518 -19.12435 -19.12368 -19.12358 -19.12325 -19.12237 -19.12044 -19.12030 -19.11923 -19.11083 -6.84316 -1.19294 -1.15230 -1.14783 -1.07356 -1.03109 -1.02664 -1.02573 -1.02124 -1.01830 -1.01680 -1.01439 -1.01075 -1.00796 -1.00478 -0.99971 -0.99898 -0.99496 -0.99045 -0.57235 -0.57023 -0.56015 -0.54966 -0.54656 -0.54373 -0.53937 -0.53650 -0.53451 -0.53267 -0.53163 -0.53092 -0.52981 -0.52886 -0.52744 -0.51968 -0.50792 -0.49546 -0.49022 -0.44766 -0.44062 -0.43321 -0.42624 -0.42372 -0.42073 -0.41620 -0.41554 -0.41325 -0.41209 -0.40892 -0.39961 -0.39807 -0.39381 -0.39139 -0.38805 -0.38364 -0.37983 -0.37709 -0.36826 -0.35588 -0.33637 -0.33476 -0.33242 -0.33033 -0.32914 -0.32639 -0.32564 -0.32491 -0.32391 -0.32269 -0.32035 -0.31983 -0.31882 -0.31352 -0.00978 0.01186 0.01892 0.02499 0.04369 0.05215 0.06033 0.06204 0.06397 0.07832 0.08778 0.08977 0.09661 0.10163 0.10649 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0.64421 0.64990 0.65667 0.66287 0.66403 0.67186 0.67790 0.68228 0.69059 0.69686 0.70314 0.71008 0.71686 0.72896 0.73228 0.73371 0.73481 0.74059 0.74525 0.74824 0.76090 0.76400 0.76817 0.77871 0.78011 0.78529 0.79164 0.80052 0.80760 0.81175 0.81579 0.82783 0.83106 0.83683 0.84075 0.84278 0.84785 0.85133 0.85759 0.86362 0.87157 0.87660 0.88001 0.88535 0.89163 0.89692 0.90163 0.90599 0.90901 0.91351 0.91657 0.92427 0.92779 0.93344 0.94072 0.94377 0.94734 0.95225 0.95384 0.95693 0.96456 0.97161 0.97657 0.97925 0.98520 0.99010 0.99456 0.99699 0.99904 1.00289 1.00692 1.01167 1.01546 1.01881 1.02076 1.02298 1.02623 1.02926 1.03524 1.04011 1.04544 1.04790 1.05311 1.06107 1.06549 1.06680 1.06833 1.07425 1.08023 1.08228 1.08781 1.09665 1.09770 1.10308 1.10430 1.11112 1.11499 1.11751 1.12500 1.12817 1.13552 1.13817 1.14457 1.14525 1.14990 1.15248 1.15996 1.16112 1.16609 1.17411 1.17878 1.18248 1.19005 1.19469 1.19767 1.20650 1.20986 1.21232 1.21762 1.22414 1.22511 1.23194 1.24059 1.24314 1.24497 1.25399 1.25845 1.26467 1.27827 1.28179 1.28726 1.29195 1.29518 1.30161 1.30720 1.31188 1.31903 1.32187 1.32727 1.33231 1.33724 1.34168 1.35345 1.35381 1.35978 1.36163 1.37375 1.37828 1.38312 1.39381 1.39539 1.39986 1.40665 1.41173 1.41383 1.41861 1.42480 1.42882 1.43892 1.44156 1.45225 1.45805 1.46246 1.46795 1.47545 1.47786 1.48025 1.49028 1.50078 1.50508 1.51072 1.51778 1.52373 1.52981 1.53519 1.54081 1.54527 1.54887 1.55614 1.56562 1.56727 1.56897 1.57379 1.58042 1.58747 1.59196 1.59506 1.60591 1.60890 1.61784 1.62014 1.62787 1.63882 1.64911 1.65744 1.65824 1.66446 1.67391 1.67707 1.68912 1.69177 1.70325 1.70964 1.73394 1.74327 1.74801 1.75399 1.76621 1.78429 1.78756 1.79249 1.80183 1.80508 1.82883 1.83577 1.84720 1.85111 1.85746 1.87447 1.88224 1.89931 1.90516 1.90936 1.91902 1.92595 1.93874 1.95547 1.96967 1.99335 1.99971 2.00125 2.01383 2.04111 2.05622 2.07521 2.08544 2.10708 2.12473 2.13871 2.15220 2.16365 2.18469 2.18887 2.20209 2.21087 2.22772 2.23695 2.24256 2.25494 2.26339 2.26823 2.27446 2.27895 2.30123 2.31096 2.31763 2.32308 2.33485 2.35263 2.35529 2.37651 2.39360 2.41998 2.44377 2.45900 2.50296 2.56217 2.58115 2.63601 2.69424 2.71912 2.73451 2.74746 2.75197 2.75562 2.76998 2.77469 2.77701 2.78220 2.80359 2.80778 2.81466 2.82279 2.82817 2.83821 2.84036 2.85670 2.86745 2.87450 2.88006 2.88976 2.89661 2.89890 2.91462 2.92994 2.93433 2.98659 2.99828 3.02067 3.03488 3.04607 3.05135 3.10696 3.12074 3.13607 3.14278 3.15731 3.16815 3.17845 3.19238 3.20598 3.20912 3.23319 3.23711 3.25176 3.25940 3.26342 3.27316 3.28458 3.29389 3.29636 3.30595 3.30843 3.31617 3.33459 3.33611 3.34081 3.34523 3.36008 3.36388 3.37151 3.37373 3.38215 3.39374 3.40704 3.41019 3.41330 3.41942 3.43037 3.43596 3.43838 3.43987 3.45648 3.46185 3.46458 3.46627 3.47575 3.47842 3.48089 3.48735 3.49054 3.49194 3.50145 3.50530 3.51954 3.52874 3.53199 3.53452 3.54552 3.55287 3.56159 3.56635 3.56941 3.58585 3.59054 3.60654 3.60822 3.62178 3.63286 3.63489 3.63852 3.64317 3.65171 3.66903 3.68759 3.71245 3.72184 3.74407 3.75888 3.78716 3.81173 3.81718 3.85944 3.87052 3.87531 3.90154 3.91333 3.93988 3.96911 3.97538 3.99592 4.00539 4.01191 4.01404 4.03185 4.03722 4.04112 4.04575 4.05278 4.07031 4.07274 4.08667 4.09589 4.10478 4.11578 4.12584 4.12980 4.13778 4.15615 4.16203 4.16339 4.17027 4.19708 4.20486 4.21071 4.22433 4.24129 4.24630 4.26237 4.27572 4.28530 4.29105 4.31185 4.31527 4.32275 4.33257 4.33869 4.34274 4.34723 4.36193 4.37239 4.37964 4.38431 4.39030 4.40576 4.41816 4.42251 4.43864 4.44964 4.47225 4.51303 4.63645 4.65186 4.65710 4.65837 4.67641 4.68041 4.68434 4.69016 4.69975 4.71418 4.71967 4.73533 4.73892 4.74218 4.75150 4.76022 4.77083 4.77209 4.77851 4.79881 4.80219 4.80668 4.82984 4.84054 4.85635 4.86128 4.86792 4.87069 4.87979 4.88233 4.88642 4.88732 4.89758 4.90534 4.93040 4.94094 4.94308 4.94855 4.96251 4.96807 4.99606 5.00593 5.01959 5.02621 5.03506 5.03830 5.04857 5.04988 5.05640 5.05725 5.07183 5.08339 5.09454 5.10812 5.11747 5.12772 5.14107 5.14758 5.15841 5.16467 5.17262 5.17831 5.18561 5.18928 5.19285 5.20716 5.22416 5.22859 5.24316 5.24623 5.25763 5.26496 5.27148 5.28276 5.28483 5.29504 5.30034 5.30673 5.30959 5.31875 5.32123 5.32833 5.33105 5.33143 5.33817 5.35208 5.36468 5.37320 5.37542 5.38188 5.39080 5.39163 5.40006 5.40310 5.40743 5.41125 5.41586 5.41995 5.42244 5.42880 5.44029 5.44394 5.45247 5.45303 5.45989 5.46601 5.47170 5.47482 5.47658 5.48151 5.48591 5.49691 5.50699 5.52030 5.53393 5.53692 5.54117 5.54426 5.55300 5.56592 5.57333 5.57684 5.57984 5.58128 5.59015 5.59308 5.59945 5.60279 5.60440 5.60866 5.61146 5.61628 5.62340 5.62903 5.63643 5.64272 5.64948 5.65415 5.66228 5.67149 5.68083 5.68479 5.69561 5.71482 5.71805 5.72808 5.73179 5.74535 5.75540 5.76774 5.77969 5.78449 5.80882 5.81798 5.83168 5.84196 5.85141 5.85608 5.88844 5.89814 5.92563 5.93494 5.93858 5.96294 5.98600 5.99952 6.00531 6.03101 6.04413 6.16591 6.44397 6.48583 6.51418 6.57723 6.59635 6.60615 6.65327 6.65710 6.67416 6.70540 6.71212 6.72313 6.73373 6.74808 6.76615 6.79497 6.79641 6.87769 6.88039 6.91583 6.93974 6.95301 6.95891 6.96483 6.97098 6.98065 6.98247 6.98937 7.00111 7.00637 7.01508 7.02295 7.02434 7.02956 7.03599 7.05213 7.05696 7.06034 7.07144 7.07354 7.08017 7.08455 7.10046 7.10991 7.11684 7.13167 7.14343 7.15101 7.16812 7.18022 7.18250 7.27219 7.31688 7.37175 7.41672 7.45888 7.46920 7.68770 8.05543 8.07765 14.36384 14.37320 14.38409 14.38594 14.38857 14.38912 14.39156 14.39305 14.39475 14.39486 14.39891 14.40184 14.40323 14.40695 14.41182 14.41728 14.41924 14.42432 14.42898 14.43059 14.43437 14.43842 14.44206 14.44328 14.45337 14.45591 14.45731 14.46156 14.46423 14.46671 14.47036 14.47380 14.48493 14.48689 14.49686 14.50313 14.50907 14.51798 14.53105 14.53504 14.54376 14.57155 14.57680 14.60649 14.63509 14.67117 14.67443 14.67686 14.67938 14.68360 14.68453 14.68889 14.69578 14.70265 14.70438 14.71200 14.72383 14.73981 14.75184 14.83434 14.89999 15.02488 15.05400 15.05595 15.05701 15.06769 15.06848 15.06934 15.06959 15.07228 15.07671 15.09183 15.09435 15.09765 15.09988 16.06406 19.35239 19.37679 19.38653 19.38953 19.39596 19.41427 19.41758 19.44189 19.47094 19.50566 19.54170 19.58740 19.59682 19.63561 19.67141 50.01489 50.01917 50.02699 50.03531 50.03608 50.04880 50.05087 50.06285 50.06977 50.08240 50.09156 50.09865 50.10145 50.12594 50.27334 67.02047 67.07289 67.09700 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.387094 -0.537515 -0.536816 -0.569821 -1.054639 0.298872 0.487362 -0.740630 0.301180 -0.847679 0.558517 0.411021 0.632461 -0.828678 0.507444 -0.952093 0.462092 -0.779375 0.463684 0.289939 -1.025575 0.523009 0.496602 -0.758384 0.433769 0.360686 -0.714138 0.309553 0.409064 -0.723770 0.305282 0.391064 -0.799383 0.499512 0.295581 -0.913801 0.508084 0.408758 -0.760248 0.468860 0.313506 -0.961639 0.384144 0.551531 -0.822960 0.519353 0.460552 0.297151 0.591416 -0.00000 -0.1208 -3.5212 -6.6764 7.5490 -116.1844 -159.2120 -124.7019 14.5947 15.1201 -0.1064 17.1817 -25.8459 8.6642 14.5947 15.1201 -0.1064 -131.3148 -40.8742 -110.3950 -57.3123 -85.2684 44.9864 70.7065 -40.3813 -20.0641 -56.9431 -3416.0312 -3335.2690 -2038.0404 132.6671 230.6800 245.5655 -28.7856 27.5464 -81.7501 -1123.9285 -1060.2243 -1043.5575 -16.6687 126.7858 58.4972 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF561 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1472.0041261 RMSD=5.918e-09 Dipole=2.6000401,-1.427665,-0.1498981 Quadrupole=16.3993154,-0.8794173,-15.5198981,11.7351215,9.4027607,-7.047039 PG=C01 [X(B1F3H30O15)] 0 -0.1922622317 1.4191791562 -1.6974359409 0 -0.2411204138 0.6779686305 -2.9210343737 0 0.9424358859 2.2804984202 -1.7453782616 0 -1.3648429089 2.2365862302 -1.654612743 0 -0.0870496959 0.5636478125 -0.5493155386 0 -3.0188393591 -3.6382471914 -2.1404922368 0 -3.0105863897 -0.0200498041 0.7211938869 0 1.3592552997 -1.6991932534 -2.8180150944 0 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