Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OBF3OH CONF1 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 91 91 592 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(BF3H29O15)] C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 307.7972096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.631,.7573,-1.5824;1.389,-.0855,-2.4402;1.2836,1.9899,-1.4599;-.61,.9964,-2.2302;.4519,.1694,-.2829;-3.8783,1.8864,-.3304;3.4591,-1.7638,-.0282;-.5927,-2.9205,-2.5378;-.094,-2.3268,-3.108;.4264,2.8774,2.5554;-.3322,2.372,2.1958;-.132,-2.8617,-1.6728;.622,3.5244,1.8707;-3.1233,2.504,-.4373;-2.6716,2.1946,-1.229;3.1082,-2.3926,.6461;3.017,-1.8599,1.4424;.3943,-.821,3.5467;-.2906,-.1608,3.6922;1.0355,-.3667,2.9701;-2.614,-1.2185,-1.787;-1.9376,-1.8735,-2.0662;-2.1768,-.3702,-1.925;3.996,-.645,-1.2285;3.182,-.5113,-1.7317;4.0976,.1858,-.7151;-1.4803,1.2533,1.3649;-2.0444,1.7852,.7594;-.7995,.8592,.778;.5203,-2.5081,-.1174;1.4655,-2.5565,.1616;-.0281,-2.661,.6912;-3.0542,-1.0731,.904;-2.5362,-.2854,1.1592;-2.8392,-1.199,-.0496;2.0701,.7693,1.8491;1.5589,.5047,1.0529;1.5924,1.5685,2.1629;-1.0194,-2.7014,2.0691;-1.7836,-2.2052,1.7223;-.5278,-2.0499,2.6108;4.1478,1.6603,.274;3.6943,2.2812,-.3051;3.4566,1.3875,.9136;-5.1257,.6507,-.0207;-4.529,-.0042,.3871;.4084,-.8177,-.2794;-5.2785,.305,-.9061; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521618/Gau-443045.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521618/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2OBF3OH CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 27 30 30 30 32 33 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 36 22 23 35 25 26 42 28 29 34 31 32 47 39 34 35 40 46 37 38 44 40 41 43 44 46 48 1.4214 1.4001 1.4202 1.4375 1.7797 1.767 0.9881 0.9813 1.783 0.9865 1.7265 0.9624 0.9818 1.7684 0.9799 0.9621 1.7963 1.8056 1.7233 0.9626 1.7643 0.9623 1.7205 0.9623 0.9747 1.799 1.902 0.9821 0.9643 1.7521 0.9662 0.9819 1.7762 0.9837 0.9815 1.8774 0.9867 0.989 1.7018 1.6979 0.9767 0.9856 1.8884 1.8933 0.9824 0.9826 1.7831 0.9749 0.9796 0.9626 0.9805 0.9753 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 29 29 37 9 9 12 11 11 13 6 6 15 7 7 17 19 19 20 22 22 23 7 7 25 11 11 11 28 28 29 12 12 12 31 31 32 34 34 34 35 35 20 20 20 37 37 38 32 32 40 26 26 43 6 6 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 29 37 47 37 47 47 12 22 22 13 38 38 15 28 28 17 31 31 20 41 41 23 35 35 25 26 26 28 29 34 29 34 34 31 32 47 32 47 47 35 40 46 40 46 37 38 44 38 44 44 40 41 41 43 44 44 46 48 48 109.0407 106.8935 111.6864 107.3953 109.8155 111.8557 117.9051 121.8535 114.6549 85.2019 110.7455 102.3858 103.9903 100.7729 94.9605 104.0702 92.6638 101.6821 104.3797 98.0624 98.0489 104.274 101.994 101.2599 103.7656 100.5168 110.3561 103.5131 112.201 100.9761 100.9359 102.5307 104.0312 108.2302 94.7514 156.322 104.2873 93.0553 89.7449 127.4307 119.7573 95.3346 107.0034 97.9673 101.2411 103.8991 90.7631 91.6752 101.2988 88.7355 91.9355 91.8972 159.9219 102.9947 94.1753 105.2829 99.0256 98.0425 104.5772 100.7862 96.4508 103.8756 96.3142 101.5421 103.9142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 14 16 10 8 18 8 24 14 5 16 30 40 27 21 5 10 33 18 36 33 5 14 16 10 8 18 8 24 14 5 16 30 40 27 21 5 10 33 18 36 33 5 6 7 11 12 20 22 26 28 29 31 32 33 34 35 37 38 40 41 44 46 47 6 7 11 12 20 22 26 28 29 31 32 33 34 35 37 38 40 41 44 46 47 45 24 27 30 36 21 42 27 27 30 39 46 33 33 36 36 39 39 42 45 30 45 24 27 30 36 21 42 27 27 30 39 46 33 33 36 36 39 39 42 45 30 8 4 3 1 6 1 1 1 10 1 6 34 2 3 7 1 1 1 1 4 2 8 4 3 1 6 1 1 1 10 1 6 34 2 3 7 1 1 1 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.3811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2978 171.2796 172.683 172.3169 173.9787 176.4743 177.1508 179.1144 172.3916 173.1427 182.4383 172.3701 179.5863 188.0594 170.8933 170.7354 177.78 171.2873 165.9339 182.1118 174.5036 180.308 172.7711 173.1218 173.6413 180.2001 176.7092 188.3483 179.5808 183.4402 183.5412 190.9498 184.8848 170.8947 181.6425 188.1797 178.7122 179.8061 183.3243 181.2857 171.5888 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2 2 2 3 3 3 4 4 4 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 1 29 29 29 47 47 47 9 9 12 12 9 9 9 22 22 22 13 13 13 38 38 38 11 11 11 13 13 13 6 6 6 15 15 15 15 15 28 28 17 17 31 31 7 7 7 17 17 17 19 19 19 41 41 41 19 19 20 20 22 22 22 23 23 23 7 7 25 25 11 11 11 28 28 28 29 29 29 12 12 31 31 47 47 34 34 35 35 34 34 35 35 20 20 37 37 38 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 33 33 36 36 36 36 36 36 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 36 36 36 21 21 21 21 30 30 30 30 30 30 27 27 27 27 27 27 36 36 36 36 36 36 27 27 27 27 27 27 45 45 45 45 24 24 24 24 30 30 30 30 30 30 36 36 36 36 36 36 39 39 39 39 33 33 33 33 33 33 42 42 42 42 33 33 33 33 33 33 33 33 33 39 39 39 39 39 39 39 39 39 39 45 45 45 45 42 42 42 42 42 42 29 37 47 29 37 47 29 37 47 11 28 34 11 28 34 11 28 34 12 31 32 12 31 32 12 31 32 20 38 44 20 38 44 20 38 44 23 35 23 35 31 32 47 31 32 47 28 29 34 28 29 34 20 37 44 20 37 44 11 29 34 11 29 34 46 48 46 48 25 26 25 26 12 32 47 12 32 47 37 38 44 37 38 44 32 40 32 40 34 40 46 34 40 46 43 44 43 44 35 40 46 35 40 46 35 40 46 40 41 40 41 40 41 32 41 32 41 6 48 6 48 26 43 26 43 26 43 -164.5579 92.8734 -31.3925 74.3458 -28.223 -152.4889 -44.7923 -147.361 88.3731 -93.2142 16.7957 110.0422 30.338 140.3479 -126.4056 131.7008 -118.2893 -25.0428 -31.545 97.4441 -154.0856 109.0191 -121.9919 -13.5216 -163.2806 -34.2916 74.1788 177.9461 85.977 -20.6607 59.6039 -32.3651 -139.0029 -49.9586 -141.9276 111.4346 -23.7041 -129.8737 81.161 -25.0087 -53.7245 152.7586 48.6238 -154.568 51.9152 -52.2197 -33.4962 72.0516 163.3416 -134.5128 -28.965 62.3251 -59.0943 32.7417 129.2901 -163.1574 -71.3215 25.227 -149.8588 109.5088 20.1935 104.895 4.2626 -85.0527 79.4775 -25.7486 -19.865 -125.0911 -104.0541 2.8913 0.4876 107.433 53.0574 -148.742 -46.012 159.5572 -42.2422 60.4878 -86.1669 16.8014 163.9673 18.2121 121.1803 -91.6537 120.8298 19.7105 11.9794 -89.14 100.1078 5.5123 -169.6056 -9.8977 -104.4932 80.3889 -132.769 -27.648 -29.0171 76.1039 -135.4294 -33.6058 135.738 65.8519 167.6756 -22.9807 -38.3908 63.4329 -127.2233 -47.8213 -153.4661 152.8069 47.1621 52.1833 -53.4615 -83.3796 15.7229 20.4777 119.5802 27.6515 129.046 -76.3739 25.0206 51.9343 153.2796 -46.342 55.0032 -150.2015 -48.8562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 611 A 592 A 916 611 2101.1427013939 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 7.61D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Berny optimization. local minimum Step number 44 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00105 0.00211 0.00266 0.00277 0.00308 0.00321 0.00362 0.00373 0.00377 0.00415 0.00500 0.00517 0.00565 0.00621 0.00672 0.00703 0.00810 0.00847 0.00929 0.01084 0.01179 0.01303 0.01319 0.01484 0.01534 0.01629 0.01781 0.01996 0.02264 0.02351 0.02606 0.02799 0.02910 0.02999 0.03295 0.03368 0.03569 0.03747 0.03812 0.03930 0.04031 0.04118 0.04226 0.04377 0.04385 0.04532 0.04751 0.04795 0.04885 0.05003 0.05050 0.05179 0.05323 0.05461 0.05492 0.05537 0.05656 0.05702 0.05775 0.05812 0.05940 0.06031 0.06042 0.06069 0.06207 0.06244 0.06338 0.06367 0.06476 0.06493 0.06640 0.06724 0.06781 0.06807 0.06970 0.07042 0.07124 0.07152 0.07330 0.07433 0.07495 0.07667 0.07828 0.08084 0.08283 0.08339 0.08524 0.08561 0.08755 0.09280 0.09458 0.09911 0.10034 0.10485 0.11017 0.11254 0.12298 0.13205 0.15252 0.20613 0.21640 0.26103 0.28592 0.29630 0.34898 0.38708 0.39547 0.42135 0.43379 0.44207 0.44913 0.47060 0.47572 0.48630 0.48736 0.48906 0.49202 0.49548 0.49895 0.50222 0.50571 0.50791 0.50963 0.51131 0.51301 0.51561 0.51926 0.53957 0.54337 0.54697 0.54890 0.54955 0.55011 0.55064 0.55174 0.55263 0.58854 -9.24379032e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.70784 2.68250 2.73061 2.69657 3.34496 3.33919 1.85584 1.85480 3.45086 1.85751 3.43283 1.83068 1.85457 3.48992 1.85976 1.82365 3.45611 3.39398 3.34184 1.83347 3.49897 1.83546 3.41774 1.82504 1.84809 3.42333 3.60672 1.85390 1.83298 3.39289 1.83218 1.85474 3.48353 1.85416 1.85950 3.49557 1.85700 1.86088 3.42938 3.35404 1.85350 1.86086 3.51145 3.53957 1.85990 1.85624 3.59854 1.85034 1.85444 1.83438 1.84767 1.85148 1.82438 1.89703 1.85951 1.95826 1.86219 1.92236 1.96041 2.03566 2.18899 2.01234 1.40287 1.95237 1.78273 1.79923 1.67605 1.62287 1.83500 1.61548 1.94070 1.83272 1.66279 1.59210 1.80658 1.65081 1.73522 1.81811 1.86965 1.93326 1.79793 2.00120 1.72358 1.82723 1.66845 1.80363 1.96490 1.70204 2.60672 1.80001 1.65447 1.55268 2.23344 2.17789 1.44397 1.86189 1.65070 1.78174 1.82579 1.60643 1.60107 1.74883 1.53810 1.65935 1.50520 2.91983 1.81570 1.49691 1.84813 1.71871 1.63695 1.83084 1.63772 1.67438 1.79503 1.69617 1.88447 1.82610 3.13040 3.02464 3.05425 2.96994 3.05665 2.95864 2.99247 2.90786 3.19440 2.95751 3.03740 3.20750 3.03343 3.14733 3.13681 2.96476 2.98864 3.08992 2.81164 2.92807 3.27901 2.99361 3.07942 2.95539 3.05375 3.00561 3.11870 3.04121 3.32468 3.11607 3.13380 3.21499 3.30931 3.19370 2.95374 3.21665 3.37503 3.12776 3.04765 3.16770 3.21446 2.90220 -2.86992 1.71488 -0.52677 1.29752 -0.40086 -2.64251 -0.77554 -2.47391 1.56762 -1.82483 0.19152 1.83981 0.36370 2.38005 -2.25485 2.10503 -2.16181 -0.51353 -0.33580 1.89838 -2.51725 2.17081 -1.87819 -0.01064 -2.70482 -0.47063 1.39691 3.07922 1.56573 -0.28396 1.05834 -0.45515 -2.30484 -0.87064 -2.38413 2.04937 -0.13823 -1.93029 1.66347 -0.12860 -0.89754 2.31719 0.61997 -2.56845 0.64628 -1.05094 -0.23464 1.62758 -3.00401 -2.17029 -0.30807 1.34352 -1.27642 0.36764 1.89936 -3.11505 -1.47099 0.06073 -2.60296 1.91334 0.36282 1.85093 0.08404 -1.46648 1.10415 -0.77439 -0.48820 -2.36673 -1.52154 0.30583 0.22377 2.05114 0.35042 -2.82430 -1.04117 2.16374 -1.01099 0.77214 -1.65082 0.15648 2.96589 0.31396 2.12126 -1.35251 2.33859 0.61276 0.36234 -1.36349 1.59567 -0.08841 -3.12169 -0.30775 -1.99183 1.25807 -2.02614 -0.22850 -0.18978 1.60786 -2.32712 -0.56348 2.41575 1.22587 2.98951 -0.31445 -0.57171 1.19193 -2.11203 -0.77081 -2.60865 2.43080 0.59296 0.73698 -1.10086 -1.42579 0.22654 0.40315 2.05548 0.53197 2.42340 -1.29643 0.59500 0.06157 1.69954 -1.11175 0.52622 -2.88371 -1.24574 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 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0.00005 -0.00002 0.00001 -0.00010 0.00015 0.00001 0.00018 0.00014 -0.00000 -0.00013 -0.00014 0.00005 0.00012 0.00001 -0.00006 -0.00035 -0.00002 -0.00002 0.00041 -0.00006 0.00007 0.00002 -0.00004 0.00013 -0.00002 0.00010 -0.00010 -0.00000 -0.00022 -0.00012 0.00008 0.00029 -0.00013 -0.00012 0.00021 0.00012 -0.00002 -0.00019 -0.00003 -0.00028 -0.00014 0.00022 0.00000 -0.00010 -0.00007 -0.00007 -0.00017 0.00009 0.00003 0.00000 0.00001 0.00005 -0.00003 -0.00005 -0.00016 0.00015 -0.00009 -0.00005 0.00011 0.00012 0.00010 0.00012 -0.00013 0.00014 -0.00021 0.00002 -0.00011 -0.00001 -0.00011 0.00029 0.00033 0.00021 0.00032 0.00039 0.00027 0.00038 0.00037 0.00025 0.00036 -0.00012 -0.00016 -0.00010 -0.00005 -0.00009 -0.00004 -0.00010 -0.00015 -0.00009 0.00008 0.00008 0.00015 -0.00008 -0.00008 -0.00001 0.00002 0.00002 0.00009 0.00008 0.00016 -0.00027 0.00003 0.00012 -0.00032 0.00001 0.00009 -0.00034 -0.00039 -0.00039 -0.00044 -0.00044 -0.00058 0.00019 -0.00016 -0.00040 0.00038 0.00002 0.00001 -0.00004 -0.00014 0.00000 -0.00005 -0.00014 0.00003 0.00006 0.00004 0.00007 0.00010 0.00008 0.00007 0.00014 0.00015 0.00003 0.00009 0.00011 0.00020 0.00021 0.00001 0.00003 0.00024 0.00015 0.00015 0.00007 0.00005 -0.00033 -0.00016 0.00009 -0.00029 -0.00012 -0.00008 -0.00010 0.00031 -0.00002 -0.00004 0.00037 -0.00003 0.00003 -0.00016 -0.00009 0.00028 0.00035 0.00012 0.00028 0.00035 0.00012 -0.00011 -0.00012 -0.00023 -0.00025 0.00023 0.00026 0.00014 -0.00002 0.00001 -0.00011 0.00001 0.00004 -0.00008 -0.00008 -0.00010 0.00038 0.00037 0.00017 0.00015 -0.00018 -0.00013 -0.00021 -0.00016 0.00011 0.00006 0.00012 0.00006 0.00054 0.00051 0.00020 0.00017 0.00029 0.00026 2.70794 2.68256 2.73055 2.69655 3.34481 3.33931 1.85587 1.85483 3.45050 1.85754 3.43281 1.83070 1.85459 3.48993 1.85977 1.82366 3.45594 3.39403 3.34186 1.83348 3.49898 1.83547 3.41755 1.82505 1.84810 3.42319 3.60652 1.85390 1.83299 3.39279 1.83220 1.85474 3.48355 1.85417 1.85952 3.49572 1.85702 1.86091 3.42900 3.35383 1.85350 1.86087 3.51154 3.53959 1.85992 1.85625 3.59858 1.85034 1.85445 1.83441 1.84768 1.85150 1.82439 1.89698 1.85953 1.95824 1.86218 1.92237 1.96045 2.03566 2.18902 2.01232 1.40294 1.95237 1.78266 1.79920 1.67588 1.62279 1.83496 1.61547 1.94069 1.83275 1.66275 1.59230 1.80665 1.65070 1.73516 1.81813 1.86968 1.93344 1.79791 2.00093 1.72367 1.82713 1.66820 1.80363 1.96490 1.70197 2.60672 1.79999 1.65452 1.55266 2.23345 2.17779 1.44412 1.86191 1.65088 1.78188 1.82578 1.60630 1.60092 1.74888 1.53822 1.65937 1.50514 2.91947 1.81568 1.49689 1.84854 1.71865 1.63702 1.83086 1.63768 1.67452 1.79501 1.69627 1.88436 1.82610 3.13017 3.02452 3.05433 2.97022 3.05652 2.95852 2.99267 2.90798 3.19439 2.95732 3.03738 3.20722 3.03329 3.14755 3.13681 2.96466 2.98857 3.08984 2.81147 2.92816 3.27904 2.99361 3.07942 2.95544 3.05372 3.00555 3.11854 3.04137 3.32459 3.11602 3.13390 3.21511 3.30941 3.19382 2.95362 3.21679 3.37483 3.12778 3.04754 3.16768 3.21435 2.90248 -2.86960 1.71510 -0.52645 1.29791 -0.40059 -2.64213 -0.77517 -2.47366 1.56798 -1.82494 0.19136 1.83970 0.36365 2.37996 -2.25489 2.10492 -2.16196 -0.51362 -0.33572 1.89846 -2.51710 2.17074 -1.87827 -0.01065 -2.70480 -0.47061 1.39700 3.07930 1.56590 -0.28423 1.05838 -0.45503 -2.30515 -0.87063 -2.38404 2.04903 -0.13862 -1.93068 1.66303 -0.12903 -0.89812 2.31738 0.61981 -2.56885 0.64665 -1.05092 -0.23463 1.62754 -3.00415 -2.17029 -0.30812 1.34337 -1.27639 0.36769 1.89940 -3.11498 -1.47089 0.06081 -2.60288 1.91348 0.36297 1.85096 0.08414 -1.46637 1.10435 -0.77418 -0.48819 -2.36671 -1.52131 0.30598 0.22392 2.05120 0.35047 -2.82464 -1.04134 2.16383 -1.01128 0.77202 -1.65090 0.15638 2.96620 0.31394 2.12122 -1.35214 2.33856 0.61279 0.36219 -1.36359 1.59595 -0.08806 -3.12157 -0.30747 -1.99149 1.25819 -2.02625 -0.22862 -0.19001 1.60761 -2.32689 -0.56322 2.41589 1.22584 2.98952 -0.31456 -0.57170 1.19197 -2.11210 -0.77089 -2.60874 2.43119 0.59333 0.73714 -1.10071 -1.42597 0.22641 0.40294 2.05532 0.53208 2.42345 -1.29631 0.59506 0.06212 1.70005 -1.11155 0.52638 -2.88342 -1.24549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000747 0.000195 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.601079e-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 1 1 1 1 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 27 30 30 30 32 33 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 36 22 23 35 25 26 42 28 29 34 31 32 47 39 34 35 40 46 37 38 44 40 41 43 44 46 48 1.4329 1.4195 1.445 1.427 1.7701 1.767 0.9821 0.9815 1.8261 0.983 1.8166 0.9688 0.9814 1.8468 0.9841 0.965 1.8289 1.796 1.7684 0.9702 1.8516 0.9713 1.8086 0.9658 0.978 1.8115 1.9086 0.981 0.97 1.7954 0.9695 0.9815 1.8434 0.9812 0.984 1.8498 0.9827 0.9847 1.8148 1.7749 0.9808 0.9847 1.8582 1.8731 0.9842 0.9823 1.9043 0.9792 0.9813 0.9707 0.9777 0.9798 0.9654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 29 29 37 9 9 12 11 11 13 6 6 15 7 7 17 19 19 20 22 22 23 7 7 25 11 11 11 28 28 29 12 12 12 31 31 32 34 34 34 35 35 20 20 20 37 37 38 32 32 40 26 26 43 6 6 46 1 1 1 1 1 1 5 5 5 5 5 5 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 14 16 10 8 18 8 24 14 5 16 30 40 27 21 5 10 33 18 36 33 5 14 16 10 8 18 8 24 14 5 16 30 40 27 21 5 10 33 18 36 33 6 7 11 12 20 22 26 28 29 31 32 33 34 35 37 38 40 41 44 46 47 6 7 11 12 20 22 26 28 29 31 32 33 34 35 37 38 40 41 44 46 45 24 27 30 36 21 42 27 27 30 39 46 33 33 36 36 39 39 42 45 30 45 24 27 30 36 21 42 27 27 30 39 46 33 33 36 36 39 39 42 45 8 4 3 1 6 1 1 1 10 1 6 34 2 3 7 1 1 1 1 4 2 8 4 3 1 6 1 1 1 10 1 6 34 2 3 7 1 1 1 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.3585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.2991 174.9958 170.1648 175.1332 169.5176 171.4557 166.6081 183.0258 169.453 174.0304 183.776 173.8028 180.3287 179.726 169.8685 171.2364 177.0391 161.0952 167.766 187.8732 171.5212 176.4375 169.3312 174.9671 172.2085 178.6883 174.2487 190.4902 178.5379 179.5532 184.2053 189.6094 182.9853 169.2369 184.3006 193.3752 179.2075 174.6175 181.4956 184.175 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 2 2 2 3 3 3 4 4 4 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 1 29 29 29 47 47 47 9 9 12 12 9 9 9 22 22 22 13 13 13 38 38 38 11 11 11 13 13 13 6 6 6 15 15 15 15 15 28 28 17 17 31 31 7 7 7 17 17 17 19 19 19 41 41 41 19 19 20 20 22 22 22 23 23 23 7 7 25 25 11 11 11 28 28 28 29 29 29 12 12 31 31 47 47 34 34 35 35 34 34 35 35 20 20 37 37 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 33 33 36 36 36 36 36 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 36 36 36 21 21 21 21 30 30 30 30 30 30 27 27 27 27 27 27 36 36 36 36 36 36 27 27 27 27 27 27 45 45 45 45 24 24 24 24 30 30 30 30 30 30 36 36 36 36 36 36 39 39 39 39 33 33 33 33 33 33 42 42 42 42 33 33 33 33 33 33 33 33 33 39 39 39 39 39 39 39 39 39 39 45 45 45 45 42 42 42 42 42 29 37 47 29 37 47 29 37 47 11 28 34 11 28 34 11 28 34 12 31 32 12 31 32 12 31 32 20 38 44 20 38 44 20 38 44 23 35 23 35 31 32 47 31 32 47 28 29 34 28 29 34 20 37 44 20 37 44 11 29 34 11 29 34 46 48 46 48 25 26 25 26 12 32 47 12 32 47 37 38 44 37 38 44 32 40 32 40 34 40 46 34 40 46 43 44 43 44 35 40 46 35 40 46 35 40 46 40 41 40 41 40 41 32 41 32 41 6 48 6 48 26 43 26 43 26 -164.4346 98.2557 -30.1814 74.3422 -22.9675 -151.4046 -44.435 -141.7448 89.8181 -104.5549 10.9732 105.4131 20.8386 136.3667 -129.1934 120.6091 -123.8628 -29.4229 -19.24 108.7694 -144.2281 124.3784 -107.6122 -0.6097 -154.9748 -26.9654 80.0371 176.4264 89.7098 -16.2695 60.6385 -26.0781 -132.0574 -49.8839 -136.6006 117.4202 -7.92 -110.5976 95.3097 -7.368 -51.4252 132.7651 35.5216 -147.1614 37.0289 -60.2146 -13.4438 93.2536 -172.1174 -124.3485 -17.6511 76.9779 -73.1335 21.064 108.8252 -178.4791 -84.2816 3.4796 -149.1384 109.6264 20.788 106.0505 4.8153 -84.0231 63.2631 -44.369 -27.9718 -135.6039 -87.1781 17.5225 12.8209 117.5215 20.0776 -161.8207 -59.6549 123.973 -57.9254 44.2405 -94.5851 8.9656 169.933 17.9886 121.5393 -77.4932 133.9914 35.1084 20.7607 -78.1223 91.4252 -5.0656 -178.8597 -17.6329 -114.1237 72.0822 -116.0891 -13.0918 -10.8736 92.1236 -133.334 -32.2848 138.4123 70.237 171.2862 -18.0168 -32.7565 68.2927 -121.0103 -44.1639 -149.4644 139.2747 33.9742 42.2256 -63.0749 -81.6918 12.9796 23.0989 117.7703 30.4796 138.8504 -74.2799 34.0909 3.528 97.3764 -63.6984 30.15 -165.2243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0592088784 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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0.2441296 0.1885904 0.1773384 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 604 604 604 604 604 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 9.18D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 605 604 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 -1.19469052e+00 1.36225453e+00 -1.34933345e+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 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 -0.002348619 -0.005067094 0.007166375 0.006082416 -0.005741947 -0.004233670 0.006246074 0.009416858 0.001544069 -0.011646363 0.000468593 -0.004015004 0.000160061 -0.000450119 0.002916964 -0.002048142 -0.000898423 0.000620812 0.000992812 0.000954533 -0.001101085 -0.002116369 -0.002494353 -0.001261884 0.001764666 0.001924457 -0.002726351 0.001289027 0.000035663 0.003252712 -0.003068819 -0.002317034 -0.001447301 0.001551029 0.000322458 0.002964025 0.000979776 0.003289435 -0.001642611 -0.000055879 0.002829765 0.001210592 0.002706178 -0.000774361 -0.003618979 0.001074657 -0.003076900 -0.000319856 -0.000322678 0.001810398 0.003514784 0.000110436 -0.003683750 0.001223597 -0.002687036 0.002563865 0.001175966 0.003243918 0.002335462 -0.002484620 -0.003092392 -0.001088715 0.000361920 0.001128173 -0.001329231 -0.000553659 0.002904750 0.004677950 -0.000739750 0.002220407 -0.002035667 -0.000577693 -0.004194015 0.000844771 -0.002574240 0.000733859 0.001554251 0.000869346 -0.000841348 -0.000122045 0.002741574 -0.000324276 0.000078630 0.000130345 0.002751121 -0.001039714 -0.002253287 -0.000328372 -0.002153758 -0.000829566 -0.000761465 -0.000193677 0.000073802 0.000732453 -0.000360631 -0.000414136 -0.001088608 -0.001656846 0.001477015 0.001525010 0.002357302 0.001062128 -0.000211991 -0.000333516 -0.000579648 0.001460609 -0.001451636 0.002294614 -0.001797910 -0.000380427 -0.003026507 0.000327529 0.000152034 0.000559182 -0.000319207 -0.003153844 0.001334280 -0.003282741 0.001542834 -0.001587287 0.001200964 0.001355162 0.001551081 0.003636511 -0.000433306 0.000040071 -0.001150735 0.002584941 -0.002367643 -0.002665728 -0.001285691 0.002529306 -0.001539898 0.002566977 0.001003385 0.002597987 -0.002747760 0.001775184 0.000092037 0.001631136 -0.002042655 -0.001619868 -0.001027028 -0.002995698 0.011646363 0.002545481 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.49769012261 -1471.49769352168 -0.000003399070 -1471.49769348868 0.000000033005 -1471.49769357644 -0.000000087764 -1471.49769357692 -0.000000000476 -1471.49769357709 -0.000000000177 -1471.49769358 6 1.466661888930e+03 -7.762351753529e+03 2.694092982899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91739.600S Wed Nov 6 00:09:16 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.033699 -0.465801 -0.457853 -0.466622 -1.078503 0.431768 0.402097 -0.697139 0.299669 -0.688377 0.404486 0.395911 0.298013 -0.740241 0.315432 -0.703367 0.303025 -0.657841 0.299079 0.374131 -0.748098 0.434938 0.309489 -0.729114 0.304285 0.406655 -0.930758 0.474477 0.420271 -1.016985 0.472089 0.477634 -0.805933 0.398817 0.396172 -0.921023 0.443641 0.442630 -0.818084 0.409781 0.400157 -0.718739 0.304976 0.433442 -0.680449 0.374060 0.563115 0.300988 -1.00000 -24.64839 -24.64688 -24.64437 -19.12594 -19.12524 -19.12241 -19.12044 -19.12030 -19.11890 -19.11876 -19.11841 -19.11763 -19.11747 -19.11725 -19.11622 -19.11517 -19.11191 -19.11105 -6.85606 -1.19930 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2.35482 2.36269 2.37453 2.39268 2.40755 2.41413 2.43365 2.44273 2.44789 2.45930 2.47024 2.50194 2.53802 2.57238 2.60021 2.60492 2.61705 2.66760 2.67751 2.69572 2.70512 2.71588 2.71807 2.72292 2.73435 2.74066 2.74563 2.75114 2.76063 2.76506 2.77427 2.77997 2.79353 2.79580 2.80888 2.82553 2.83304 2.85507 2.86055 2.87975 2.88322 2.94187 2.96943 3.07786 3.08092 3.09376 3.09566 3.09740 3.10001 3.10425 3.10946 3.11161 3.12574 3.13190 3.13481 3.13668 3.14168 3.14259 3.14703 3.14808 3.15321 3.15750 3.16317 3.16619 3.17287 3.17312 3.18194 3.18848 3.19920 3.20358 3.21364 3.21717 3.24196 3.24755 3.31197 3.32023 3.32809 3.33252 3.34539 3.35110 3.35465 3.35858 3.36424 3.37438 3.38892 3.39135 3.40481 3.40848 3.58817 3.67955 3.68430 3.70180 3.70570 3.72501 3.73757 3.74516 3.75324 3.75746 3.76380 3.78587 3.79186 3.79783 3.81113 3.81822 3.84003 3.84234 3.85574 3.86637 3.87245 3.88495 3.92196 3.92383 3.92587 3.93485 3.93725 3.94283 3.94378 3.94684 3.95184 3.95802 3.96059 3.96643 3.97124 3.97973 3.98822 4.00591 4.05228 4.10008 4.21575 4.23064 4.38804 4.66466 4.66818 5.02468 5.02654 5.02755 5.03724 5.04689 5.04767 5.05179 5.06690 5.07739 5.08657 5.12006 5.19313 5.20970 5.22270 5.25527 5.35809 5.36223 5.39177 5.40111 5.41220 5.41955 5.42495 5.43631 5.44517 5.46502 5.47993 5.49087 5.49477 5.52862 5.54007 5.64525 5.67275 5.67802 5.68598 5.69379 5.69692 5.70541 5.71531 5.73655 5.74905 5.76517 5.77315 5.78442 5.79247 5.83052 6.37276 6.41783 6.43763 6.44556 6.45694 6.47904 6.54900 6.65339 6.70500 14.59112 49.89096 49.89690 49.90772 49.91576 49.92256 49.92632 49.93485 49.93674 49.94438 49.95354 49.96412 49.97271 49.97562 49.98450 50.01959 66.86127 66.87501 66.87947 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.083724 -0.468301 -0.476382 -0.454971 -1.028807 0.431437 0.369422 -0.688466 0.301426 -0.716521 0.405652 0.387652 0.308072 -0.761941 0.322692 -0.709187 0.336771 -0.661813 0.301094 0.365546 -0.746167 0.404569 0.310526 -0.688702 0.315218 0.358383 -0.854433 0.417518 0.408309 -0.943577 0.430679 0.448616 -0.814482 0.403780 0.404903 -0.910055 0.449895 0.452959 -0.823979 0.420058 0.395265 -0.692572 0.308558 0.391401 -0.693923 0.376030 0.520597 0.303527 -1.00000 -1.29173477e+00 9.99668408e-01 -2.08601982e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2833 2.5409 -5.3021 6.7341 -190.8672 -159.1659 -175.9378 10.0520 -5.6634 -8.9951 -15.5436 16.1577 -0.6142 10.0520 -5.6634 -8.9951 -85.9608 5.5141 -95.5926 -22.9637 -26.8874 17.6508 10.7046 11.2524 -62.8142 -13.2925 -5340.1719 -2981.6193 -2691.1272 367.3106 -120.3607 -58.7723 73.5938 -56.9604 -175.7713 -1245.0804 -1430.3089 -998.4984 -1.6230 0.8202 9.9665 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.4976936 7.231E-9 1.016E-5 -11.2257736,1.1907196,10.035054,6.0418009,6.4260113,8.0914666 C01 [X(B1F3H29O15)] -1.1440691 2.3154758 0.5908229 -0.000006689 0.000026834 -0.000014369 0.000010796 -0.000007465 -0.000003781 -0.000003076 -0.000011876 0.000001947 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4608,.7374,-1.6273;1.121,-.1083,-2.5772;1.1509,1.9763,-1.5644;-.8493,1.0189,-2.1678;.3963,.1445,-.3309;-3.5706,1.9569,-.6023;3.3819,-1.637,.1372;-.1741,-2.7293,-2.5635;.2686,-1.9299,-2.8853;.459,2.5287,3.0113;-.2825,2.1756,2.4691;.1332,-2.7945,-1.6337;.5984,3.4286,2.6919;-2.7903,2.5489,-.6658;-2.1774,2.0933,-1.2642;3.1069,-1.9882,1.0131;2.8723,-1.1899,1.5141;.4809,-.968,3.5799;-.0485,-.2549,3.9595;1.0724,-.5156,2.946;-2.4901,-1.3061,-1.8246;-1.7522,-1.8978,-2.0849;-2.1261,-.4209,-1.9817;3.7214,-.825,-1.4519;2.8611,-.7869,-1.8974;3.8233,.077,-1.0787;-1.4149,1.2647,1.4138;-1.926,1.8506,.8153;-.742,.8667,.8162;.5629,-2.5965,.0703;1.4586,-2.4849,.4588;-.0593,-2.716,.8241;-3.0273,-.9929,.8751;-2.4888,-.2155,1.1353;-2.7604,-1.1802,-.0541;2.0804,.6201,1.7898;1.5001,.484,1.0065;1.6627,1.3696,2.2682;-1.1968,-2.7067,2.1865;-1.9015,-2.1599,1.7825;-.6604,-2.0771,2.7146;3.7061,1.7282,-.2677;2.9299,1.9991,-.7839;3.3106,1.4038,.5656;-4.9296,.7929,-.2376;-4.3868,.1037,.1987;.3538,-.8366,-.3197;-5.2098,.392,-1.0699; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 14H2OBF3OH CONF1 water EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4608,.7374,-1.6273;1.121,-.1083,-2.5772;1.1509,1.9763,-1.5644;-.8493,1.0189,-2.1678;.3963,.1445,-.3309;-3.5706,1.9569,-.6023;3.3819,-1.637,.1372;-.1741,-2.7293,-2.5635;.2686,-1.9299,-2.8853;.459,2.5287,3.0113;-.2825,2.1756,2.4691;.1332,-2.7945,-1.6337;.5984,3.4287,2.6919;-2.7903,2.5489,-.6658;-2.1774,2.0933,-1.2642;3.1069,-1.9882,1.0131;2.8723,-1.1899,1.5141;.4809,-.968,3.5799;-.0485,-.2549,3.9595;1.0724,-.5156,2.946;-2.4901,-1.3061,-1.8246;-1.7522,-1.8978,-2.0849;-2.1261,-.4209,-1.9817;3.7214,-.825,-1.4519;2.8611,-.7869,-1.8974;3.8233,.077,-1.0787;-1.4149,1.2647,1.4138;-1.926,1.8506,.8153;-.742,.8667,.8162;.5629,-2.5965,.0703;1.4586,-2.4849,.4588;-.0593,-2.716,.8241;-3.0273,-.9929,.8751;-2.4888,-.2155,1.1353;-2.7604,-1.1802,-.0541;2.0804,.6201,1.7898;1.5001,.484,1.0065;1.6627,1.3696,2.2682;-1.1968,-2.7067,2.1865;-1.9015,-2.1599,1.7825;-.6604,-2.0771,2.7146;3.7061,1.7282,-.2677;2.9299,1.9991,-.7839;3.3106,1.4038,.5656;-4.9296,.7929,-.2376;-4.3868,.1037,.1987;.3538,-.8366,-.3197;-5.2098,.392,-1.0699; Optimization 14H2OBF3OH CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 5 5 5 6 6 7 7 8 8 8 10 10 10 11 12 14 14 16 16 18 18 18 20 21 21 21 24 24 26 27 27 27 30 30 30 32 33 33 33 33 36 36 36 39 39 42 42 45 45 2 3 4 5 29 37 47 14 45 16 24 9 12 22 11 13 38 27 30 15 28 17 31 19 20 41 36 22 23 35 25 26 42 28 29 34 31 32 47 39 34 35 40 46 37 38 44 40 41 43 44 46 48 1.4329 1.4195 1.445 1.427 1.7701 1.767 0.9821 0.9815 1.8261 0.983 1.8166 0.9688 0.9814 1.8468 0.9841 0.965 1.8289 1.796 1.7684 0.9702 1.8516 0.9713 1.8086 0.9658 0.978 1.8115 1.9086 0.981 0.97 1.7954 0.9695 0.9815 1.8434 0.9812 0.984 1.8498 0.9827 0.9847 1.8148 1.7749 0.9808 0.9847 1.8582 1.8731 0.9842 0.9823 1.9043 0.9792 0.9813 0.9707 0.9777 0.9798 0.9654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 29 29 37 9 9 12 11 11 13 6 6 15 7 7 17 19 19 20 22 22 23 7 7 25 11 11 11 28 28 29 12 12 12 31 31 32 34 34 34 35 35 20 20 20 37 37 38 32 32 40 26 26 43 6 6 46 1 1 1 1 1 1 5 5 5 5 5 5 8 8 8 10 10 10 14 14 14 16 16 16 18 18 18 21 21 21 24 24 24 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 45 45 45 3 4 5 4 5 5 29 37 47 37 47 47 12 22 22 13 38 38 15 28 28 17 31 31 20 41 41 23 35 35 25 26 26 28 29 34 29 34 34 31 32 47 32 47 47 35 40 46 40 46 37 38 44 38 44 44 40 41 41 43 44 44 46 48 48 108.6916 106.5419 112.2002 106.6957 110.143 112.3233 116.6348 125.4198 115.2984 80.3787 111.8625 102.143 103.0881 96.0305 92.9837 105.1376 92.56 111.1938 105.0069 95.2711 91.2204 103.5094 94.5845 99.4209 104.1702 107.1233 110.7674 103.0136 114.6601 98.7541 104.6926 95.5949 103.3405 112.5806 97.5199 149.354 103.1333 94.7944 88.9622 127.9664 124.7839 82.7333 106.6787 94.5782 102.0859 104.6099 92.0417 91.7343 100.2004 88.1265 95.0739 86.2418 167.2937 104.0317 85.7668 105.8901 98.4749 93.7904 104.8997 93.8342 95.935 102.8476 97.1833 107.972 104.6281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 14 16 10 8 18 8 24 14 5 16 30 40 27 21 5 10 33 18 36 33 5 14 16 10 8 18 8 24 14 5 16 30 40 27 21 5 10 33 18 36 33 5 6 7 11 12 20 22 26 28 29 31 32 33 34 35 37 38 40 41 44 46 47 6 7 11 12 20 22 26 28 29 31 32 33 34 35 37 38 40 41 44 46 47 45 24 27 30 36 21 42 27 27 30 39 46 33 33 36 36 39 39 42 45 30 45 24 27 30 36 21 42 27 27 30 39 46 33 33 36 36 39 39 42 45 30 8 4 3 1 6 1 1 1 10 1 6 34 2 3 7 1 1 1 1 4 2 8 4 3 1 6 1 1 1 10 1 6 34 2 3 7 1 1 1 1 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.3585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.2991 174.9958 170.1648 175.1332 169.5176 171.4557 166.6081 183.0258 169.453 174.0304 183.776 173.8028 180.3287 179.726 169.8685 171.2364 177.0391 161.0952 167.766 187.8732 171.5212 176.4375 169.3312 174.9671 172.2085 178.6883 174.2487 190.4902 178.5379 179.5532 184.2053 189.6094 182.9853 169.2369 184.3006 193.3752 179.2075 174.6175 181.4956 184.175 166.2835 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2 2 2 3 3 3 4 4 4 1 1 1 37 37 37 47 47 47 1 1 1 29 29 29 37 37 37 1 1 1 29 29 29 47 47 47 9 9 12 12 9 9 9 22 22 22 13 13 13 38 38 38 11 11 11 13 13 13 6 6 6 15 15 15 15 15 28 28 17 17 31 31 7 7 7 17 17 17 19 19 19 41 41 41 19 19 20 20 22 22 22 23 23 23 7 7 25 25 11 11 11 28 28 28 29 29 29 12 12 31 31 47 47 34 34 35 35 34 34 35 35 20 20 37 37 38 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 24 24 24 24 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 33 33 33 33 33 33 33 33 36 36 36 36 36 36 5 5 5 5 5 5 5 5 5 27 27 27 27 27 27 27 27 27 30 30 30 30 30 30 30 30 30 36 36 36 36 36 36 36 36 36 21 21 21 21 30 30 30 30 30 30 27 27 27 27 27 27 36 36 36 36 36 36 27 27 27 27 27 27 45 45 45 45 24 24 24 24 30 30 30 30 30 30 36 36 36 36 36 36 39 39 39 39 33 33 33 33 33 33 42 42 42 42 33 33 33 33 33 33 33 33 33 39 39 39 39 39 39 39 39 39 39 45 45 45 45 42 42 42 42 42 42 29 37 47 29 37 47 29 37 47 11 28 34 11 28 34 11 28 34 12 31 32 12 31 32 12 31 32 20 38 44 20 38 44 20 38 44 23 35 23 35 31 32 47 31 32 47 28 29 34 28 29 34 20 37 44 20 37 44 11 29 34 11 29 34 46 48 46 48 25 26 25 26 12 32 47 12 32 47 37 38 44 37 38 44 32 40 32 40 34 40 46 34 40 46 43 44 43 44 35 40 46 35 40 46 35 40 46 40 41 40 41 40 41 32 41 32 41 6 48 6 48 26 43 26 43 26 43 -164.4346 98.2557 -30.1814 74.3422 -22.9675 -151.4046 -44.435 -141.7448 89.8181 -104.5549 10.9732 105.4131 20.8386 136.3667 -129.1934 120.6091 -123.8628 -29.4229 -19.24 108.7694 -144.2281 124.3784 -107.6122 -0.6097 -154.9748 -26.9654 80.0371 176.4264 89.7098 -16.2695 60.6385 -26.0781 -132.0574 -49.8839 -136.6006 117.4202 -7.92 -110.5976 95.3097 -7.368 -51.4252 132.7651 35.5216 -147.1614 37.0289 -60.2146 -13.4438 93.2536 -172.1174 -124.3485 -17.6511 76.9779 -73.1335 21.064 108.8252 -178.4791 -84.2816 3.4796 -149.1384 109.6264 20.788 106.0505 4.8153 -84.0231 63.2631 -44.369 -27.9718 -135.6039 -87.1781 17.5225 12.8209 117.5215 20.0776 -161.8207 -59.6549 123.973 -57.9254 44.2405 -94.5851 8.9656 169.933 17.9886 121.5393 -77.4932 133.9914 35.1084 20.7607 -78.1223 91.4252 -5.0656 -178.8597 -17.6329 -114.1237 72.0822 -116.0891 -13.0918 -10.8736 92.1236 -133.334 -32.2848 138.4123 70.237 171.2862 -18.0168 -32.7565 68.2927 -121.0103 -44.1639 -149.4644 139.2747 33.9742 42.2256 -63.0749 -81.6918 12.9796 23.0989 117.7703 30.4796 138.8504 -74.2799 34.0909 3.528 97.3764 -63.6984 30.15 -165.2243 -71.3759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00052 0.00078 0.00093 0.00111 0.00122 0.00145 0.00167 0.00205 0.00215 0.00228 0.00261 0.00276 0.00314 0.00338 0.00343 0.00391 0.00406 0.00408 0.00439 0.00471 0.00492 0.00510 0.00533 0.00557 0.00585 0.00596 0.00619 0.00630 0.00668 0.00694 0.00749 0.00781 0.00808 0.00824 0.00833 0.00865 0.00914 0.00925 0.00997 0.00999 0.01016 0.01030 0.01071 0.01087 0.01099 0.01132 0.01172 0.01191 0.01223 0.01238 0.01268 0.01281 0.01349 0.01370 0.01389 0.01428 0.01460 0.01494 0.01533 0.01590 0.01638 0.01664 0.01781 0.01810 0.01868 0.01897 0.01929 0.01942 0.01953 0.02005 0.02052 0.02073 0.02155 0.02254 0.02478 0.02698 0.02828 0.02896 0.03226 0.03504 0.03547 0.03610 0.04026 0.04103 0.04179 0.04538 0.05176 0.05306 0.05358 0.06071 0.06308 0.06373 0.06736 0.06834 0.07126 0.07503 0.07639 0.08838 0.11240 0.14727 0.16190 0.17645 0.19009 0.19958 0.26894 0.27933 0.35539 0.37673 0.38449 0.39737 0.40567 0.41757 0.42920 0.43915 0.44151 0.44462 0.44828 0.45054 0.45203 0.45640 0.46121 0.46482 0.46684 0.46846 0.47001 0.47314 0.47555 0.48048 0.49272 0.49740 0.49956 0.50320 0.50443 0.50973 0.52506 0.52575 0.52704 Angle between quadratic step and forces= 66.16 degrees. 1 2 3 0.00116339 0.00000391 0.00000000 0.00000586 0.00000219 0.00000219 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.70784 2.68250 2.73061 2.69657 3.34496 3.33919 1.85584 1.85480 3.45086 1.85751 3.43283 1.83068 1.85457 3.48992 1.85976 1.82365 3.45611 3.39398 3.34184 1.83347 3.49897 1.83546 3.41774 1.82504 1.84809 3.42333 3.60672 1.85390 1.83298 3.39289 1.83218 1.85474 3.48353 1.85416 1.85950 3.49557 1.85700 1.86088 3.42938 3.35404 1.85350 1.86086 3.51145 3.53957 1.85990 1.85624 3.59854 1.85034 1.85444 1.83438 1.84767 1.85148 1.82438 1.89703 1.85951 1.95826 1.86219 1.92236 1.96041 2.03566 2.18899 2.01234 1.40287 1.95237 1.78273 1.79923 1.67605 1.62287 1.83500 1.61548 1.94070 1.83272 1.66279 1.59210 1.80658 1.65081 1.73522 1.81811 1.86965 1.93326 1.79793 2.00120 1.72358 1.82723 1.66845 1.80363 1.96490 1.70204 2.60672 1.80001 1.65447 1.55268 2.23344 2.17789 1.44397 1.86189 1.65070 1.78174 1.82579 1.60643 1.60107 1.74883 1.53810 1.65935 1.50520 2.91983 1.81570 1.49691 1.84813 1.71871 1.63695 1.83084 1.63772 1.67438 1.79503 1.69617 1.88447 1.82610 3.13040 3.02464 3.05425 2.96994 3.05665 2.95864 2.99247 2.90786 3.19440 2.95751 3.03740 3.20750 3.03343 3.14733 3.13681 2.96476 2.98864 3.08992 2.81164 2.92807 3.27901 2.99361 3.07942 2.95539 3.05375 3.00561 3.11870 3.04121 3.32468 3.11607 3.13380 3.21499 3.30931 3.19370 2.95374 3.21665 3.37503 3.12776 3.04765 3.16770 3.21446 2.90220 -2.86992 1.71488 -0.52677 1.29752 -0.40086 -2.64251 -0.77554 -2.47391 1.56762 -1.82483 0.19152 1.83981 0.36370 2.38005 -2.25485 2.10503 -2.16181 -0.51353 -0.33580 1.89838 -2.51725 2.17081 -1.87819 -0.01064 -2.70482 -0.47063 1.39691 3.07922 1.56573 -0.28396 1.05834 -0.45515 -2.30484 -0.87064 -2.38413 2.04937 -0.13823 -1.93029 1.66347 -0.12860 -0.89754 2.31719 0.61997 -2.56845 0.64628 -1.05094 -0.23464 1.62758 -3.00401 -2.17029 -0.30807 1.34352 -1.27642 0.36764 1.89936 -3.11505 -1.47099 0.06073 -2.60296 1.91334 0.36282 1.85093 0.08404 -1.46648 1.10415 -0.77439 -0.48820 -2.36673 -1.52154 0.30583 0.22377 2.05114 0.35042 -2.82430 -1.04117 2.16374 -1.01099 0.77214 -1.65082 0.15648 2.96589 0.31396 2.12126 -1.35251 2.33859 0.61276 0.36234 -1.36349 1.59567 -0.08841 -3.12169 -0.30775 -1.99183 1.25807 -2.02614 -0.22850 -0.18978 1.60786 -2.32712 -0.56348 2.41575 1.22587 2.98951 -0.31445 -0.57171 1.19193 -2.11203 -0.77081 -2.60865 2.43080 0.59296 0.73698 -1.10086 -1.42579 0.22654 0.40315 2.05548 0.53197 2.42340 -1.29643 0.59500 0.06157 1.69954 -1.11175 0.52622 -2.88371 -1.24574 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00002 0.00006 -0.00004 -0.00022 0.00011 0.00003 -0.00040 -0.00003 0.00061 0.00000 0.00000 0.00086 0.00004 0.00000 0.00022 -0.00043 0.00019 -0.00002 0.00043 0.00002 -0.00064 -0.00000 0.00007 -0.00061 -0.00104 -0.00004 0.00002 -0.00041 0.00001 0.00003 -0.00071 -0.00002 0.00002 0.00084 0.00006 0.00004 -0.00130 -0.00043 -0.00005 0.00007 -0.00054 0.00018 0.00004 -0.00002 0.00019 0.00003 0.00003 0.00002 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00007 0.00003 0.00007 -0.00007 0.00047 0.00023 -0.00019 -0.00011 -0.00056 0.00012 -0.00003 -0.00093 -0.00036 -0.00003 -0.00029 -0.00018 0.00002 -0.00022 0.00024 0.00019 -0.00108 0.00015 -0.00000 0.00146 0.00091 0.00009 -0.00155 0.00013 -0.00007 -0.00133 -0.00007 0.00002 0.00042 0.00010 -0.00002 -0.00011 -0.00045 0.00025 -0.00044 0.00095 -0.00017 0.00057 0.00087 -0.00002 -0.00012 -0.00038 0.00106 0.00009 0.00041 -0.00013 -0.00276 0.00004 -0.00066 0.00291 -0.00063 0.00008 0.00008 0.00057 0.00094 -0.00002 0.00029 0.00020 -0.00003 0.00021 -0.00021 0.00026 0.00033 -0.00043 0.00014 0.00014 -0.00009 -0.00040 -0.00036 -0.00017 -0.00050 -0.00008 0.00046 -0.00058 -0.00037 -0.00019 -0.00018 -0.00001 -0.00024 -0.00001 -0.00001 0.00048 0.00003 -0.00001 -0.00002 -0.00066 -0.00020 -0.00016 -0.00006 0.00047 0.00058 0.00106 -0.00013 -0.00013 0.00050 -0.00034 0.00021 -0.00068 -0.00061 -0.00004 0.00052 0.00155 0.00119 0.00096 0.00154 0.00118 0.00096 0.00150 0.00115 0.00092 -0.00055 -0.00046 -0.00062 -0.00033 -0.00024 -0.00040 -0.00025 -0.00016 -0.00032 0.00018 0.00037 0.00038 -0.00029 -0.00011 -0.00010 -0.00026 -0.00008 -0.00006 0.00094 0.00104 -0.00185 0.00030 0.00039 -0.00250 0.00086 0.00096 -0.00193 -0.00169 -0.00160 -0.00178 -0.00169 -0.00204 0.00130 -0.00050 -0.00104 0.00230 0.00050 -0.00045 -0.00019 -0.00023 -0.00020 0.00005 0.00001 -0.00045 0.00000 -0.00052 -0.00025 0.00020 -0.00033 0.00006 -0.00037 0.00009 0.00002 -0.00041 0.00005 -0.00002 -0.00020 -0.00022 -0.00039 0.00129 0.00089 0.00124 0.00083 0.00016 -0.00214 -0.00112 0.00019 -0.00211 -0.00109 -0.00232 -0.00232 0.00166 -0.00051 -0.00051 0.00347 0.00126 0.00199 -0.00006 0.00067 0.00141 0.00116 0.00098 0.00160 0.00134 0.00117 -0.00080 -0.00073 -0.00112 -0.00105 -0.00019 0.00086 -0.00023 -0.00026 0.00079 -0.00030 -0.00021 0.00084 -0.00025 -0.00112 -0.00114 0.00122 0.00120 0.00048 0.00046 -0.00057 -0.00066 -0.00056 -0.00065 0.00041 0.00067 0.00040 0.00066 0.00384 0.00447 0.00020 0.00082 0.00068 0.00130 0.00005 -0.00006 -0.00002 0.00006 -0.00004 -0.00022 0.00011 0.00003 -0.00040 -0.00003 0.00061 0.00000 0.00000 0.00086 0.00004 0.00000 0.00022 -0.00043 0.00019 -0.00002 0.00043 0.00002 -0.00064 -0.00000 0.00008 -0.00061 -0.00104 -0.00004 0.00002 -0.00041 0.00001 0.00003 -0.00071 -0.00002 0.00002 0.00084 0.00005 0.00004 -0.00130 -0.00043 -0.00005 0.00007 -0.00054 0.00018 0.00005 -0.00002 0.00019 0.00003 0.00003 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00004 -0.00007 0.00003 0.00007 -0.00007 0.00047 0.00023 -0.00019 -0.00011 -0.00056 0.00012 -0.00003 -0.00093 -0.00036 -0.00003 -0.00030 -0.00018 0.00002 -0.00022 0.00024 0.00019 -0.00108 0.00015 -0.00001 0.00146 0.00092 0.00009 -0.00155 0.00013 -0.00007 -0.00133 -0.00007 0.00002 0.00042 0.00010 -0.00002 -0.00011 -0.00046 0.00025 -0.00044 0.00095 -0.00017 0.00057 0.00087 -0.00002 -0.00012 -0.00038 0.00106 0.00009 0.00041 -0.00013 -0.00277 0.00004 -0.00066 0.00291 -0.00063 0.00008 0.00008 0.00058 0.00094 -0.00002 0.00029 0.00021 -0.00003 0.00021 -0.00021 0.00026 0.00033 -0.00044 0.00014 0.00014 -0.00009 -0.00040 -0.00036 -0.00017 -0.00050 -0.00008 0.00046 -0.00058 -0.00037 -0.00019 -0.00018 0.00001 -0.00024 -0.00001 -0.00001 0.00048 0.00004 -0.00001 -0.00001 -0.00066 -0.00020 -0.00016 -0.00006 0.00047 0.00058 0.00106 -0.00013 -0.00013 0.00050 -0.00034 0.00022 -0.00068 -0.00061 -0.00004 0.00052 0.00155 0.00119 0.00096 0.00154 0.00119 0.00096 0.00150 0.00115 0.00092 -0.00055 -0.00046 -0.00062 -0.00033 -0.00024 -0.00040 -0.00025 -0.00016 -0.00032 0.00018 0.00037 0.00038 -0.00029 -0.00011 -0.00010 -0.00026 -0.00008 -0.00006 0.00094 0.00104 -0.00186 0.00030 0.00039 -0.00250 0.00086 0.00096 -0.00194 -0.00169 -0.00160 -0.00178 -0.00169 -0.00204 0.00130 -0.00050 -0.00104 0.00230 0.00050 -0.00045 -0.00019 -0.00023 -0.00021 0.00005 0.00001 -0.00045 0.00000 -0.00053 -0.00025 0.00020 -0.00033 0.00006 -0.00037 0.00009 0.00002 -0.00041 0.00005 -0.00002 -0.00020 -0.00022 -0.00039 0.00129 0.00088 0.00124 0.00083 0.00016 -0.00214 -0.00112 0.00019 -0.00211 -0.00109 -0.00232 -0.00232 0.00165 -0.00051 -0.00051 0.00346 0.00126 0.00199 -0.00006 0.00067 0.00141 0.00116 0.00098 0.00160 0.00134 0.00117 -0.00080 -0.00074 -0.00112 -0.00105 -0.00019 0.00086 -0.00023 -0.00026 0.00079 -0.00030 -0.00021 0.00084 -0.00025 -0.00112 -0.00114 0.00122 0.00120 0.00048 0.00046 -0.00057 -0.00066 -0.00056 -0.00065 0.00041 0.00067 0.00040 0.00066 0.00384 0.00446 0.00020 0.00082 0.00068 0.00130 2.70789 2.68244 2.73058 2.69662 3.34492 3.33897 1.85595 1.85482 3.45046 1.85748 3.43344 1.83069 1.85457 3.49078 1.85980 1.82365 3.45634 3.39355 3.34202 1.83346 3.49941 1.83548 3.41710 1.82504 1.84816 3.42272 3.60569 1.85385 1.83301 3.39248 1.83220 1.85477 3.48282 1.85414 1.85953 3.49642 1.85705 1.86092 3.42808 3.35361 1.85345 1.86092 3.51091 3.53974 1.85995 1.85621 3.59873 1.85037 1.85447 1.83440 1.84767 1.85149 1.82439 1.89703 1.85955 1.95819 1.86222 1.92243 1.96035 2.03614 2.18922 2.01214 1.40276 1.95180 1.78285 1.79920 1.67512 1.62251 1.83497 1.61518 1.94052 1.83273 1.66257 1.59234 1.80677 1.64973 1.73537 1.81811 1.87111 1.93418 1.79801 1.99965 1.72371 1.82716 1.66711 1.80356 1.96492 1.70246 2.60682 1.79999 1.65436 1.55223 2.23368 2.17745 1.44492 1.86172 1.65127 1.78261 1.82577 1.60631 1.60068 1.74989 1.53819 1.65976 1.50507 2.91705 1.81573 1.49625 1.85104 1.71808 1.63703 1.83093 1.63829 1.67532 1.79501 1.69646 1.88467 1.82608 3.13061 3.02443 3.05451 2.97026 3.05621 2.95878 2.99260 2.90777 3.19401 2.95715 3.03723 3.20700 3.03335 3.14778 3.13623 2.96439 2.98845 3.08973 2.81165 2.92783 3.27900 2.99360 3.07989 2.95542 3.05375 3.00559 3.11804 3.04101 3.32452 3.11602 3.13427 3.21557 3.31036 3.19356 2.95361 3.21715 3.37469 3.12798 3.04697 3.16709 3.21442 2.90271 -2.86838 1.71608 -0.52580 1.29906 -0.39967 -2.64155 -0.77404 -2.47277 1.56854 -1.82537 0.19106 1.83918 0.36338 2.37981 -2.25525 2.10478 -2.16197 -0.51385 -0.33562 1.89875 -2.51687 2.17052 -1.87830 -0.01074 -2.70508 -0.47071 1.39685 3.08017 1.56677 -0.28581 1.05864 -0.45476 -2.30734 -0.86977 -2.38317 2.04743 -0.13992 -1.93189 1.66169 -0.13028 -0.89958 2.31849 0.61947 -2.56949 0.64858 -1.05044 -0.23509 1.62739 -3.00424 -2.17050 -0.30802 1.34353 -1.27687 0.36764 1.89883 -3.11530 -1.47079 0.06040 -2.60289 1.91297 0.36291 1.85096 0.08363 -1.46643 1.10412 -0.77458 -0.48842 -2.36713 -1.52025 0.30671 0.22500 2.05197 0.35058 -2.82644 -1.04229 2.16393 -1.01310 0.77106 -1.65314 0.15416 2.96754 0.31345 2.12075 -1.34905 2.33985 0.61474 0.36228 -1.36283 1.59708 -0.08726 -3.12071 -0.30615 -1.99049 1.25924 -2.02694 -0.22923 -0.19090 1.60681 -2.32731 -0.56262 2.41552 1.22561 2.99030 -0.31475 -0.57192 1.19277 -2.11228 -0.77193 -2.60979 2.43202 0.59416 0.73746 -1.10040 -1.42636 0.22588 0.40259 2.05483 0.53238 2.42406 -1.29603 0.59565 0.06541 1.70400 -1.11155 0.52704 -2.88303 -1.24444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.005451 0.001165 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.499497e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2130.1482479109 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0620708936 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.432927 0.000000 1.419518 2.317767 0.000000 1.444974 2.306571 2.298159 0.000000 1.426961 2.373748 2.333739 2.385485 0.000000 4.334782 5.493303 4.818576 3.276623 4.369789 0.000000 4.157374 3.849183 4.574823 5.501839 3.508075 7.861331 0.000000 3.646532 2.923491 4.989574 3.828995 3.683524 6.110883 4.596878 0.000000 2.955321 2.034630 4.216800 3.234184 3.293070 5.921062 4.348946 0.968756 0.000000 4.972416 6.214700 4.660572 5.551077 4.105896 5.442666 5.844406 7.689261 7.394900 0.000000 4.404686 5.714073 4.285307 4.812527 3.525057 4.504747 5.779428 7.028218 6.769628 0.984144 0.000000 3.547064 3.013538 4.878627 3.974026 3.225599 6.112161 3.876782 0.981396 1.527159 7.072393 6.458151 0.000000 5.090877 6.367572 4.531110 5.614249 4.468060 5.513458 6.319458 8.132361 7.741282 0.965034 1.547854 7.593086 0.000000 3.843963 5.100246 4.082715 2.892161 4.005999 0.981516 7.500876 6.189113 5.860292 4.907069 4.031871 6.167372 4.850910 0.000000 2.988384 4.177347 3.343806 1.932535 3.360470 1.548513 6.839932 5.381334 4.979677 5.041770 4.187428 5.419095 5.013815 0.970233 0.000000 4.626272 4.513094 5.117335 5.900269 3.701659 7.922317 0.982953 4.909811 4.822538 5.604152 5.562846 4.061865 6.201062 7.627702 7.054700 0.000000 4.404329 4.579911 4.739782 5.682107 3.363829 7.476163 1.534809 5.317633 5.165434 4.679028 4.710756 4.470625 5.280955 7.127148 6.633086 0.971281 0.000000 5.479401 6.249687 5.965090 6.225301 4.066889 6.516214 4.551474 6.424382 6.539822 3.542699 3.420335 5.535290 4.486944 6.410613 6.316940 3.811217 3.167909 0.000000 5.696998 6.642027 6.077037 6.309361 4.331827 6.173126 5.318593 6.977590 7.053820 2.984176 2.860648 6.145425 3.948907 6.064032 6.110087 4.652061 3.922343 0.965771 0.000000 4.781079 5.538333 5.153610 5.674424 3.410402 6.345202 3.805314 6.066939 6.053881 3.106232 3.050566 5.200850 3.980787 6.112062 5.923963 3.169145 2.396736 0.977966 1.533480 0.000000 3.594801 3.878260 4.909014 2.866276 3.559040 3.648123 6.199839 2.816949 3.020685 6.840203 5.952397 3.022197 7.235676 4.036601 3.459486 6.312247 6.317916 6.176584 6.365671 6.006208 0.000000 3.471453 3.420462 4.869009 3.054370 3.444384 4.512641 5.600374 1.846787 2.173713 7.103148 6.284228 2.135988 7.530891 4.781757 4.096794 5.763419 5.902583 6.159728 6.491269 5.932856 0.981040 0.000000 2.856401 3.315955 4.081510 1.933287 3.067097 3.105358 6.025440 3.078539 2.971212 6.349166 5.472600 3.295413 6.639534 3.315477 2.615075 6.229725 6.147833 6.166623 6.296114 5.875450 0.969972 1.527038 0.000000 3.619831 2.922649 3.803618 4.980364 3.640439 7.850763 1.816573 4.476203 3.898324 6.466133 6.356849 4.097168 6.709558 7.375903 6.583869 2.794118 3.106710 5.986738 6.619683 5.143378 6.241216 5.613500 5.885286 0.000000 2.856141 1.987572 3.266610 4.135341 3.065338 7.111418 2.265698 3.664512 3.000546 6.392013 6.142026 3.397220 6.629615 6.677023 5.838011 3.158257 3.435247 5.974860 6.561324 5.170180 5.376775 4.748811 5.001245 0.969549 0.000000 3.470374 3.095546 3.314409 4.889493 3.508263 7.644038 2.147302 5.104783 4.464006 5.835836 5.817957 4.708517 5.987558 7.072565 6.333106 3.025493 3.038381 5.828037 6.362660 4.910812 6.506020 5.999858 6.038066 0.981486 1.530516 0.000000 3.611700 4.923749 3.994929 3.634329 2.753029 3.031654 5.749663 5.771442 5.614376 2.767901 1.796018 5.306685 3.220197 2.804604 2.905099 5.584665 4.941155 3.642941 3.264475 3.421089 4.272222 4.728220 3.856920 6.241841 5.784156 5.921286 0.000000 3.591915 4.962811 3.891754 3.278671 3.101173 2.173848 6.387203 5.954795 5.727291 3.312170 2.354085 5.640435 3.519160 1.851576 2.108602 6.332870 5.723305 4.623935 4.224241 4.373701 4.153487 4.742531 3.608620 6.647672 6.101652 6.307669 0.981181 0.000000 2.726545 3.992007 3.237556 2.989831 1.770074 3.346873 4.871989 4.967419 4.747932 3.003884 2.157898 4.491364 3.446558 3.036728 2.809412 4.796205 4.216644 3.535527 3.408710 3.120751 3.840600 4.132696 3.376562 5.284730 4.804162 5.005638 0.984006 1.539394 0.000000 3.742594 3.675785 4.891689 4.480502 2.775262 6.186471 2.978518 2.738109 3.044012 5.910037 5.407611 1.768423 6.570922 6.185614 5.593285 2.780472 3.065428 3.870004 4.580717 3.586009 3.817923 3.239248 4.021762 3.928257 3.525304 4.370085 4.541553 5.150367 3.775329 0.000000 3.966170 3.870317 4.908213 4.950004 2.943800 6.793278 2.126353 3.443779 3.592632 5.714053 5.365879 2.496230 6.379380 6.682623 6.095015 1.808588 2.188482 3.605311 4.415704 3.195768 4.711222 4.138164 4.802706 3.395078 3.225197 3.810372 4.819548 5.511666 4.025351 0.982681 0.000000 4.266802 4.445395 5.402529 4.850289 3.118376 6.016651 3.671212 3.389502 3.805861 5.706110 5.165614 2.466566 6.455863 6.115371 5.654811 3.254312 3.376365 3.307926 3.985951 3.259591 3.861596 3.463752 4.172693 4.801022 4.433552 5.147412 4.246312 4.933367 3.647163 0.984738 1.578236 0.000000 4.628451 5.468875 5.676660 4.248566 3.803844 3.343548 6.483572 4.793676 5.087343 5.396219 4.484825 4.419143 5.999686 3.869761 3.850169 6.215960 5.937381 4.429930 4.351010 4.617779 2.770369 3.347627 3.049680 7.140575 6.511651 7.203630 2.826049 3.049875 2.946825 4.013602 4.745768 3.432281 0.000000 4.152085 5.179189 5.033842 3.888723 3.256245 2.984780 6.122221 5.035620 5.167885 4.442915 3.516221 4.603653 5.023287 3.313134 3.344423 5.871058 5.462084 3.919405 3.732661 4.006357 3.154391 3.707098 3.144693 6.755104 6.176106 6.695482 1.849777 2.165128 2.079425 4.014540 4.603200 3.500249 0.980829 0.000000 4.065476 4.751816 5.248092 3.599458 3.434564 3.286100 6.162184 3.922437 4.213353 5.789359 4.875161 3.670737 6.329527 3.779073 3.538400 6.018058 5.846937 4.874129 4.931440 4.912459 1.795440 2.378209 2.166692 6.640288 5.928994 6.780491 3.153128 3.261502 3.003435 3.614668 4.445780 3.228876 0.984722 1.555296 0.000000 3.783244 4.530024 3.735487 4.940132 2.749455 6.280335 3.085432 5.937322 5.625051 2.786304 2.909321 5.212629 3.301175 5.785645 5.442908 2.908683 1.994815 2.878380 3.163109 1.908595 6.137026 6.003485 5.744692 3.910266 4.022972 3.400110 3.574022 4.302831 2.995772 3.950493 3.435013 4.079311 5.433838 4.690819 5.483954 0.000000 2.842761 3.652032 2.993117 3.985314 1.767023 5.519991 2.965734 5.086549 4.742327 3.046923 2.859793 4.425835 3.510623 5.046641 4.611947 2.948495 2.223156 3.125632 3.415272 2.223440 5.209757 5.080129 4.785119 3.562526 3.449630 3.148138 3.045108 3.693539 2.282545 3.353315 3.019293 3.564456 4.764034 4.051832 4.695356 0.984217 0.000000 4.125379 5.094574 3.913954 5.109962 3.140014 5.997723 4.066460 6.596884 6.275974 1.828895 2.115226 5.907920 2.356329 5.461588 5.267622 3.864610 2.929540 2.929419 2.903047 2.088501 6.415276 6.425483 5.968393 4.784698 4.841272 4.188074 3.195757 3.901440 2.853800 4.665859 4.262879 4.662912 5.433062 4.585958 5.608741 0.982278 1.549954 0.000000 5.399506 5.900545 6.442987 5.741216 4.123732 5.929766 5.129167 4.858871 5.336068 5.552659 4.975215 4.046084 6.412576 6.188460 5.992464 4.518325 4.394411 2.789225 3.236280 3.244556 4.441085 4.382701 4.843807 6.400612 6.068790 6.603926 4.051758 4.814672 3.854075 2.754515 3.175715 1.774881 2.829786 2.996763 3.129749 4.686732 4.341288 4.979950 0.000000 5.059765 5.687760 6.134090 5.178519 3.880301 5.042007 5.558233 4.711156 5.152637 5.391227 4.678580 4.026528 6.189398 5.381234 5.239159 5.070033 4.878730 3.213631 3.435406 3.591857 3.753185 3.879159 4.152546 6.622671 6.173173 6.779577 3.478601 4.125572 3.382068 3.032401 3.625938 2.149697 1.858179 2.131835 2.251797 4.856322 4.377605 5.039524 0.979157 0.000000 5.294365 5.920469 6.166115 5.784389 3.915020 5.978673 4.814216 5.340361 5.678276 4.749204 4.276507 4.477961 5.647886 6.112604 5.960251 4.134683 3.835159 1.811549 2.290121 2.344031 4.954416 4.925392 5.190965 6.174766 5.944367 6.255584 3.664548 4.542672 3.503789 2.959523 3.121657 2.084103 3.187688 3.050055 3.588849 3.955041 3.760958 4.180419 0.981328 1.554313 0.000000 3.655394 3.922910 2.876118 4.986518 3.669674 7.287955 3.405018 6.339999 5.661268 4.683538 4.857872 5.923384 4.616062 6.560105 5.978371 3.976348 3.519278 5.698715 5.991511 4.722135 7.072725 6.800216 6.447478 2.814584 3.113814 1.843407 5.409841 5.736498 4.658608 5.356973 4.830067 5.926331 7.351761 6.642472 7.093612 2.846730 2.835101 3.276321 7.051967 7.124979 6.514651 0.000000 2.898184 3.305922 1.942834 4.142282 3.172292 6.503154 3.778113 5.929498 5.189925 4.559448 4.575194 5.614456 4.422695 5.747763 5.130625 4.377102 3.931103 5.817532 6.037405 4.866787 6.432987 6.228973 5.731777 3.008073 3.001065 2.140034 4.924019 5.114520 4.162378 5.239439 4.880082 5.809728 6.869624 6.160294 6.558905 3.040849 2.746833 3.364042 6.928019 6.872070 6.461014 0.970714 0.000000 3.657051 4.117973 3.086934 4.992476 3.298858 7.001503 3.071696 6.246297 5.681171 3.921522 4.138793 5.705996 3.997157 6.328419 5.825911 3.427445 2.796228 4.766420 5.055009 3.789442 6.834065 6.599811 6.274959 3.034272 3.326768 2.174137 4.803029 5.261517 4.095752 4.878288 4.308518 5.328788 6.782967 6.048096 6.627040 1.904263 2.078030 2.369674 6.311944 6.430130 5.701214 0.977745 1.523271 0.000000 5.566919 6.549420 6.335051 4.519439 5.366029 1.826118 8.667480 6.358446 6.437760 6.527250 5.552745 6.360087 6.788772 2.800608 3.212435 8.595587 8.238295 6.851840 6.522157 6.918916 3.588224 4.555048 3.517765 8.884336 8.120627 8.822294 3.911854 3.353923 4.318718 6.461466 7.213703 6.095820 2.836525 2.976426 2.938052 7.299272 6.556250 7.076024 5.661917 4.687165 5.931123 8.686191 7.970199 8.301732 0.000000 5.218701 6.171349 6.105808 4.353335 4.812509 2.177634 7.961534 5.779420 5.942948 6.105183 5.127622 5.673427 6.490263 3.045515 3.313637 7.822730 7.489891 6.022969 5.752685 6.142829 3.111018 4.020200 3.184312 8.326432 7.597221 8.308904 3.414169 3.080160 3.774606 5.639801 6.398191 5.202779 1.873058 2.140462 2.087445 6.680006 5.954255 6.517835 4.693195 3.716108 4.997181 8.267452 7.621763 7.815028 0.979762 0.000000 2.048994 2.492937 3.177526 2.881984 0.982066 4.825425 3.165207 2.982502 2.790078 4.736216 4.153980 2.368287 5.227016 4.633254 3.985383 3.268378 3.135395 3.903975 4.337260 3.359202 3.251608 2.945750 3.014083 3.552799 2.962692 3.667106 3.247873 3.702210 2.322123 1.814751 2.131589 2.238609 3.589438 3.253198 3.144359 3.090784 2.194740 3.643821 3.490472 3.355147 3.431444 4.221171 3.859047 3.813846 5.529587 4.860694 0.000000 5.708398 6.526927 6.573650 4.540062 5.660031 2.314017 8.910147 6.109911 6.220879 7.304596 6.323277 6.246558 7.556962 3.266448 3.482546 8.897870 8.631349 7.473614 7.235507 7.511155 3.293889 4.269484 3.316835 9.021809 8.198361 9.038600 4.618623 4.057699 4.872736 6.599652 7.421637 6.306677 3.234858 3.554691 3.082734 7.834310 7.024477 7.702622 6.025808 5.059005 6.412162 9.051061 8.301733 8.734749 0.965419 1.539389 5.746832 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3359,-1.4761,-1.0882;1.0188,-2.5716,-.4662;.9316,-1.2276,-2.3525;-1.0131,-1.9252,-1.346;.3704,-.2951,-.288;-3.7309,-.1494,-1.7891;3.4998,-.2141,1.2953;-.0712,-2.9575,2.2189;.2956,-3.1542,1.3441;.3893,3.3939,-2.0906;-.3449,2.8217,-1.7713;.2783,-2.0606,2.4099;.4464,3.2249,-3.039;-3.0013,-.1355,-2.4455;-2.3806,-.8184,-2.1457;3.2888,.5986,1.8063;3.015,1.2318,1.1226;.701,3.3723,1.4383;.135,3.8799,.8428;1.2297,2.806,.8415;-2.4564,-1.9273,1.1304;-1.6869,-2.3031,1.6091;-2.1677,-1.9452,.2046;3.7105,-1.655,.2093;2.8321,-2.0635,.1695;3.7587,-1.1399,-.6248;-1.4472,1.6619,-.9555;-2.0258,1.1838,-1.5875;-.7713,.9877,-.7171;.7618,-.3602,2.4587;1.6616,.0161,2.3391;.1821,.3804,2.7505;-2.9038,.8009,1.308;-2.4158,1.1715,.5422;-2.6621,-.1536,1.3183;2.0995,1.8269,-.5468;1.4995,1.0485,-.4935;1.6461,2.4348,-1.1711;-.8955,1.7569,3.0574;-1.6558,1.4695,2.5115;-.3873,2.367,2.4808;3.5496,-.0626,-2.1059;2.7344,-.5045,-2.393;3.2148,.7159,-1.6183;-4.981,.0547,-.4737;-4.3697,.3548,.2307;.4033,-.4461,.6818;-5.264,-.8244,-.1927; 0.2441296 0.1885904 0.1773384 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 9.18D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 605 604 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49769357712 -1471.49769358 1 1.466661903339e+03 -7.762351777227e+03 2.694092992188e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14963 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 7.27D+01 1.20D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 3.45D+00 1.45D-01. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.08D-02 1.58D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.51D-04 8.00D-04. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 3.03D-07 4.18D-05. 92 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 4.03D-10 1.62D-06. 9 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 3.29D-13 3.47D-08. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 3.94D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 824 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.684 0.725 189.208 -1.008 -0.832 186.693 176.569 0.903 176.790 -0.647 -1.286 175.363 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32756.500S Wed Nov 6 01:18:24 2024 -24.64839 -24.64688 -24.64437 -19.12594 -19.12524 -19.12241 -19.12044 -19.12030 -19.11890 -19.11876 -19.11841 -19.11763 -19.11747 -19.11725 -19.11622 -19.11517 -19.11191 -19.11105 -6.85606 -1.19930 -1.15725 -1.15483 -1.02726 -1.02170 -1.01751 -1.01603 -1.01446 -1.01106 -1.00842 -1.00625 -1.00592 -1.00344 -0.99957 -0.99650 -0.99489 -0.98857 -0.98609 -0.57881 -0.54174 -0.53887 -0.53456 -0.53238 -0.53211 -0.52965 -0.52826 -0.52718 -0.52542 -0.52448 -0.52274 -0.52208 -0.52113 -0.51559 -0.51359 -0.49982 -0.49561 -0.44580 -0.43081 -0.42574 -0.42157 -0.41859 -0.41824 -0.41657 -0.41289 -0.40894 -0.40402 -0.40212 -0.40024 -0.39506 -0.39273 -0.39192 -0.39007 -0.38382 -0.37833 -0.37488 -0.37053 -0.35279 -0.32559 -0.32452 -0.32400 -0.32251 -0.32201 -0.32131 -0.32020 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49.93674 49.94438 49.95354 49.96412 49.97271 49.97562 49.98450 50.01959 66.86127 66.87501 66.87947 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.083724 -0.468301 -0.476382 -0.454971 -1.028807 0.431437 0.369422 -0.688466 0.301426 -0.716521 0.405652 0.387652 0.308072 -0.761941 0.322692 -0.709187 0.336771 -0.661813 0.301094 0.365546 -0.746167 0.404569 0.310526 -0.688702 0.315218 0.358383 -0.854433 0.417518 0.408309 -0.943577 0.430679 0.448616 -0.814482 0.403780 0.404903 -0.910056 0.449895 0.452959 -0.823980 0.420058 0.395265 -0.692572 0.308558 0.391401 -0.693923 0.376030 0.520597 0.303527 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 1.083724 -0.468301 -0.476382 -0.454971 -0.508210 0.000612 -0.002797 -0.007813 -0.002995 0.004827 -0.031071 -0.015101 -0.028606 -0.064282 -0.005798 -0.007201 -0.008657 0.007387 -0.014366 -1.00000 -1.29173478e+00 9.99668506e-01 -2.08602087e+00 1.90684172e+02 7.25122978e-01 1.89207815e+02 -1.00837809e+00 -8.32160551e-01 1.86693256e+02 -1.7866 -0.0010 -0.0008 -0.0005 9.1760 11.0552 33.0475 35.7411 39.4043 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7475 35.6363 39.1858 42.9532 48.2086 54.9110 55.5821 59.4622 62.3620 64.4943 66.1113 70.9530 75.4645 83.3738 88.2368 91.6614 111.1132 115.0646 120.1156 122.5914 137.9416 141.6404 146.0434 149.8412 158.1591 160.9942 170.0161 182.0649 188.4893 196.4612 199.8241 204.6964 210.0975 213.2772 219.1622 220.1420 222.9947 224.3505 230.0275 237.4908 246.0570 248.7434 250.9701 259.7331 287.7248 348.1696 362.6364 368.7197 384.6630 394.7532 403.9909 407.4116 413.5610 425.4022 432.2447 438.5196 457.8612 467.4645 481.9182 502.6836 507.3688 519.2167 523.0583 535.4374 541.6236 550.5097 563.5641 582.0439 591.5702 595.2857 613.3875 616.1461 642.3453 652.1912 670.4027 678.8594 707.9920 735.2872 738.3093 748.1448 756.9077 772.8752 784.8121 786.2354 826.3598 838.2652 848.5317 865.7953 878.7648 890.2888 895.9726 916.3560 937.4109 1068.7523 1221.5791 1616.9687 1617.8039 1632.7801 1633.4066 1637.1102 1645.9253 1646.4606 1649.5939 1652.2841 1653.6093 1658.5547 1666.4873 1668.8307 1685.5876 3345.9111 3375.5851 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Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2OBF3OH CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2130.1482479109 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0620708936 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432927 0.000000 1.419518 2.317767 0.000000 1.444974 2.306571 2.298159 0.000000 1.426961 2.373748 2.333739 2.385485 0.000000 4.334782 5.493303 4.818576 3.276623 4.369789 0.000000 4.157374 3.849183 4.574823 5.501839 3.508075 7.861331 0.000000 3.646532 2.923491 4.989574 3.828995 3.683524 6.110883 4.596878 0.000000 2.955321 2.034630 4.216800 3.234184 3.293070 5.921062 4.348946 0.968756 0.000000 4.972416 6.214700 4.660572 5.551077 4.105896 5.442666 5.844406 7.689261 7.394900 0.000000 4.404686 5.714073 4.285307 4.812527 3.525057 4.504747 5.779428 7.028218 6.769628 0.984144 0.000000 3.547064 3.013538 4.878627 3.974026 3.225599 6.112161 3.876782 0.981396 1.527159 7.072393 6.458151 0.000000 5.090877 6.367572 4.531110 5.614249 4.468060 5.513458 6.319458 8.132361 7.741282 0.965034 1.547854 7.593086 0.000000 3.843963 5.100246 4.082715 2.892161 4.005999 0.981516 7.500876 6.189113 5.860292 4.907069 4.031871 6.167372 4.850910 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3.648123 6.199839 2.816949 3.020685 6.840203 5.952397 3.022197 7.235676 4.036601 3.459486 6.312247 6.317916 6.176584 6.365671 6.006208 0.000000 3.471453 3.420462 4.869009 3.054370 3.444384 4.512641 5.600374 1.846787 2.173713 7.103148 6.284228 2.135988 7.530891 4.781757 4.096794 5.763419 5.902583 6.159728 6.491269 5.932856 0.981040 0.000000 2.856401 3.315955 4.081510 1.933287 3.067097 3.105358 6.025440 3.078539 2.971212 6.349166 5.472600 3.295413 6.639534 3.315477 2.615075 6.229725 6.147833 6.166623 6.296114 5.875450 0.969972 1.527038 0.000000 3.619831 2.922649 3.803618 4.980364 3.640439 7.850763 1.816573 4.476203 3.898324 6.466133 6.356849 4.097168 6.709558 7.375903 6.583869 2.794118 3.106710 5.986738 6.619683 5.143378 6.241216 5.613500 5.885286 0.000000 2.856141 1.987572 3.266610 4.135341 3.065338 7.111418 2.265698 3.664512 3.000546 6.392013 6.142026 3.397220 6.629615 6.677023 5.838011 3.158257 3.435247 5.974860 6.561324 5.170180 5.376775 4.748811 5.001245 0.969549 0.000000 3.470374 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4.891689 4.480502 2.775262 6.186471 2.978518 2.738109 3.044012 5.910037 5.407611 1.768423 6.570922 6.185614 5.593285 2.780472 3.065428 3.870004 4.580717 3.586009 3.817923 3.239248 4.021762 3.928257 3.525304 4.370085 4.541553 5.150367 3.775329 0.000000 3.966170 3.870317 4.908213 4.950004 2.943800 6.793278 2.126353 3.443779 3.592632 5.714053 5.365879 2.496230 6.379380 6.682623 6.095015 1.808588 2.188482 3.605311 4.415704 3.195768 4.711222 4.138164 4.802706 3.395078 3.225197 3.810372 4.819548 5.511666 4.025351 0.982681 0.000000 4.266802 4.445395 5.402529 4.850289 3.118376 6.016651 3.671212 3.389502 3.805861 5.706110 5.165614 2.466566 6.455863 6.115371 5.654811 3.254312 3.376365 3.307926 3.985951 3.259591 3.861596 3.463752 4.172693 4.801022 4.433552 5.147412 4.246312 4.933367 3.647163 0.984738 1.578236 0.000000 4.628451 5.468875 5.676660 4.248566 3.803844 3.343548 6.483572 4.793676 5.087343 5.396219 4.484825 4.419143 5.999686 3.869761 3.850169 6.215960 5.937381 4.429930 4.351010 4.617779 2.770369 3.347627 3.049680 7.140575 6.511651 7.203630 2.826049 3.049875 2.946825 4.013602 4.745768 3.432281 0.000000 4.152085 5.179189 5.033842 3.888723 3.256245 2.984780 6.122221 5.035620 5.167885 4.442915 3.516221 4.603653 5.023287 3.313134 3.344423 5.871058 5.462084 3.919405 3.732661 4.006357 3.154391 3.707098 3.144693 6.755104 6.176106 6.695482 1.849777 2.165128 2.079425 4.014540 4.603200 3.500249 0.980829 0.000000 4.065476 4.751816 5.248092 3.599458 3.434564 3.286100 6.162184 3.922437 4.213353 5.789359 4.875161 3.670737 6.329527 3.779073 3.538400 6.018058 5.846937 4.874129 4.931440 4.912459 1.795440 2.378209 2.166692 6.640288 5.928994 6.780491 3.153128 3.261502 3.003435 3.614668 4.445780 3.228876 0.984722 1.555296 0.000000 3.783244 4.530024 3.735487 4.940132 2.749455 6.280335 3.085432 5.937322 5.625051 2.786304 2.909321 5.212629 3.301175 5.785645 5.442908 2.908683 1.994815 2.878380 3.163109 1.908595 6.137026 6.003485 5.744692 3.910266 4.022972 3.400110 3.574022 4.302831 2.995772 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3.014083 3.552799 2.962692 3.667106 3.247873 3.702210 2.322123 1.814751 2.131589 2.238609 3.589438 3.253198 3.144359 3.090784 2.194740 3.643821 3.490472 3.355147 3.431444 4.221171 3.859047 3.813846 5.529587 4.860694 0.000000 5.708398 6.526927 6.573650 4.540062 5.660031 2.314017 8.910147 6.109911 6.220879 7.304596 6.323277 6.246558 7.556962 3.266448 3.482546 8.897870 8.631349 7.473614 7.235507 7.511155 3.293889 4.269484 3.316835 9.021809 8.198361 9.038600 4.618623 4.057699 4.872736 6.599652 7.421637 6.306677 3.234858 3.554691 3.082734 7.834310 7.024477 7.702622 6.025808 5.059005 6.412162 9.051061 8.301733 8.734749 0.965419 1.539389 5.746832 0.000000 BF3H29O15(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3359,-1.4761,-1.0882;1.0188,-2.5716,-.4662;.9316,-1.2276,-2.3525;-1.0131,-1.9252,-1.346;.3704,-.2951,-.288;-3.7309,-.1494,-1.7891;3.4998,-.2141,1.2953;-.0712,-2.9575,2.2189;.2956,-3.1542,1.3441;.3893,3.3939,-2.0906;-.3449,2.8217,-1.7713;.2783,-2.0606,2.4099;.4464,3.2249,-3.039;-3.0013,-.1355,-2.4455;-2.3806,-.8184,-2.1457;3.2888,.5986,1.8063;3.015,1.2318,1.1226;.701,3.3723,1.4383;.135,3.8799,.8428;1.2297,2.806,.8415;-2.4564,-1.9273,1.1304;-1.6869,-2.3031,1.6091;-2.1677,-1.9452,.2046;3.7105,-1.655,.2093;2.8321,-2.0635,.1695;3.7587,-1.1399,-.6248;-1.4472,1.6619,-.9555;-2.0258,1.1838,-1.5875;-.7713,.9877,-.7171;.7618,-.3602,2.4587;1.6616,.0161,2.3391;.1821,.3804,2.7505;-2.9038,.8009,1.308;-2.4158,1.1715,.5422;-2.6621,-.1536,1.3183;2.0995,1.8269,-.5468;1.4995,1.0485,-.4935;1.6461,2.4348,-1.1711;-.8955,1.7569,3.0574;-1.6558,1.4695,2.5115;-.3873,2.367,2.4808;3.5496,-.0626,-2.1059;2.7344,-.5045,-2.393;3.2148,.7159,-1.6183;-4.981,.0547,-.4737;-4.3697,.3548,.2307;.4033,-.4461,.6818;-5.264,-.8244,-.1927; 0.2441296 0.1885904 0.1773384 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 9.18D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 605 604 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49769357712 -1471.49769358 1 1.466661883582e+03 -7.762351772413e+03 2.694093007131e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT291.600S Wed Nov 6 01:19:02 2024 -24.64839 -24.64688 -24.64437 -19.12594 -19.12524 -19.12241 -19.12044 -19.12030 -19.11890 -19.11876 -19.11841 -19.11763 -19.11747 -19.11725 -19.11622 -19.11517 -19.11191 -19.11104 -6.85606 -1.19930 -1.15725 -1.15483 -1.02726 -1.02170 -1.01751 -1.01603 -1.01446 -1.01106 -1.00842 -1.00625 -1.00592 -1.00344 -0.99957 -0.99650 -0.99489 -0.98857 -0.98609 -0.57881 -0.54174 -0.53887 -0.53456 -0.53238 -0.53211 -0.52965 -0.52826 -0.52718 -0.52542 -0.52448 -0.52274 -0.52208 -0.52113 -0.51559 -0.51359 -0.49982 -0.49561 -0.44580 -0.43081 -0.42574 -0.42157 -0.41859 -0.41824 -0.41657 -0.41289 -0.40894 -0.40402 -0.40212 -0.40024 -0.39506 -0.39273 -0.39192 -0.39007 -0.38382 -0.37833 -0.37488 -0.37053 -0.35279 -0.32559 -0.32452 -0.32400 -0.32251 -0.32201 -0.32131 -0.32021 -0.31909 -0.31816 -0.31744 -0.31644 -0.31517 -0.31374 -0.31275 -0.31103 -0.00539 0.01918 0.02117 0.02669 0.05109 0.05686 0.06385 0.06593 0.07232 0.08822 0.09469 0.10066 0.10527 0.11094 0.11219 0.11512 0.11646 0.13065 0.13888 0.14055 0.14464 0.14586 0.15001 0.15170 0.15459 0.15676 0.16102 0.16814 0.16984 0.17518 0.17633 0.18052 0.18506 0.18795 0.18929 0.18954 0.20061 0.20256 0.20316 0.20771 0.20881 0.21378 0.21924 0.22317 0.22727 0.23025 0.23590 0.23817 0.23993 0.24580 0.24804 0.24937 0.25244 0.25364 0.25746 0.26063 0.26310 0.26458 0.26676 0.26906 0.27033 0.27195 0.27609 0.27788 0.27944 0.28137 0.28583 0.28706 0.29248 0.29333 0.29595 0.29869 0.30306 0.30640 0.31654 0.31942 0.33178 0.33529 0.34081 0.34523 0.35059 0.35768 0.36172 0.37695 0.37789 0.39549 0.40450 0.41696 0.42360 0.43323 0.43783 0.45101 0.45907 0.46612 0.47067 0.47393 0.48141 0.49758 0.50209 0.51139 0.51283 0.51611 0.51797 0.52186 0.52745 0.52964 0.53849 0.54479 0.54770 0.55201 0.55998 0.56740 0.56789 0.57342 0.59140 0.59272 0.59891 0.60180 0.60699 0.60872 0.61091 0.61639 0.62442 0.63360 0.63768 0.64845 0.65348 0.65801 0.65948 0.67446 0.67778 0.68663 0.68964 0.69728 0.71105 0.72120 0.72854 0.73513 0.75571 0.76634 0.79302 0.82923 0.94321 0.94852 0.95166 0.96045 0.96386 0.96505 0.97899 0.98310 0.99350 0.99719 1.00285 1.01004 1.02283 1.02665 1.02866 1.03203 1.03441 1.04347 1.04965 1.05738 1.06407 1.07049 1.07441 1.07598 1.07957 1.08792 1.09255 1.09601 1.10349 1.10485 1.10926 1.11998 1.12480 1.13190 1.13365 1.13744 1.15360 1.15839 1.16478 1.16713 1.17852 1.19093 1.20751 1.21437 1.22959 1.24468 1.24654 1.26462 1.27583 1.28165 1.29078 1.29144 1.30064 1.31132 1.31666 1.31887 1.32374 1.33498 1.33628 1.34433 1.34567 1.34830 1.35895 1.37164 1.37319 1.37911 1.38248 1.38918 1.39981 1.40518 1.40791 1.41145 1.41729 1.42394 1.42894 1.43417 1.44387 1.44911 1.45484 1.45829 1.46123 1.46627 1.47571 1.48307 1.49150 1.49724 1.50003 1.50710 1.51746 1.52250 1.52443 1.52969 1.54359 1.55126 1.55662 1.56728 1.57833 1.58642 1.59493 1.60013 1.60392 1.61218 1.61715 1.63387 1.63609 1.63908 1.65889 1.66051 1.66475 1.67206 1.67781 1.69452 1.70682 1.70895 1.72006 1.72946 1.73857 1.74434 1.74867 1.75224 1.76686 1.77621 1.78015 1.79214 1.79940 1.80785 1.82026 1.82650 1.85626 1.86241 1.88936 1.95231 2.04118 2.04406 2.06915 2.08622 2.11195 2.14691 2.16573 2.18144 2.20038 2.20676 2.21841 2.22929 2.26764 2.27242 2.28968 2.29844 2.31047 2.31878 2.32455 2.33007 2.34189 2.35482 2.36269 2.37453 2.39268 2.40755 2.41413 2.43365 2.44273 2.44789 2.45930 2.47024 2.50194 2.53802 2.57238 2.60021 2.60492 2.61705 2.66760 2.67751 2.69572 2.70512 2.71588 2.71807 2.72292 2.73435 2.74066 2.74563 2.75114 2.76063 2.76506 2.77427 2.77997 2.79353 2.79580 2.80888 2.82553 2.83304 2.85507 2.86055 2.87975 2.88322 2.94187 2.96943 3.07786 3.08092 3.09376 3.09566 3.09740 3.10001 3.10425 3.10946 3.11161 3.12574 3.13190 3.13481 3.13668 3.14168 3.14259 3.14703 3.14808 3.15321 3.15750 3.16317 3.16619 3.17287 3.17312 3.18194 3.18848 3.19920 3.20358 3.21364 3.21717 3.24196 3.24755 3.31197 3.32023 3.32809 3.33252 3.34539 3.35110 3.35465 3.35858 3.36424 3.37438 3.38892 3.39135 3.40481 3.40848 3.58817 3.67955 3.68430 3.70180 3.70570 3.72501 3.73757 3.74516 3.75324 3.75746 3.76380 3.78587 3.79186 3.79783 3.81113 3.81822 3.84003 3.84234 3.85574 3.86637 3.87245 3.88495 3.92196 3.92383 3.92587 3.93485 3.93725 3.94283 3.94378 3.94684 3.95184 3.95802 3.96059 3.96643 3.97124 3.97973 3.98822 4.00591 4.05228 4.10008 4.21575 4.23064 4.38804 4.66466 4.66818 5.02468 5.02654 5.02755 5.03724 5.04689 5.04767 5.05179 5.06690 5.07739 5.08657 5.12006 5.19313 5.20970 5.22270 5.25527 5.35809 5.36223 5.39177 5.40111 5.41220 5.41955 5.42495 5.43631 5.44517 5.46502 5.47993 5.49087 5.49477 5.52862 5.54007 5.64525 5.67275 5.67802 5.68598 5.69379 5.69692 5.70541 5.71531 5.73655 5.74905 5.76517 5.77315 5.78442 5.79247 5.83052 6.37276 6.41783 6.43763 6.44556 6.45694 6.47904 6.54900 6.65339 6.70500 14.59112 49.89096 49.89690 49.90772 49.91576 49.92256 49.92632 49.93485 49.93674 49.94438 49.95354 49.96412 49.97271 49.97562 49.98450 50.01959 66.86127 66.87501 66.87947 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.083724 -0.468301 -0.476382 -0.454971 -1.028807 0.431437 0.369422 -0.688466 0.301425 -0.716521 0.405652 0.387652 0.308072 -0.761941 0.322692 -0.709187 0.336771 -0.661813 0.301094 0.365546 -0.746167 0.404569 0.310526 -0.688702 0.315218 0.358383 -0.854433 0.417518 0.408309 -0.943577 0.430679 0.448616 -0.814482 0.403780 0.404903 -0.910055 0.449895 0.452959 -0.823979 0.420058 0.395265 -0.692572 0.308558 0.391401 -0.693923 0.376030 0.520597 0.303527 -1.00000 -3.2833 2.5409 -5.3021 6.7341 -190.8672 -159.1659 -175.9378 10.0520 -5.6634 -8.9951 -15.5436 16.1577 -0.6142 10.0520 -5.6634 -8.9951 -85.9608 5.5141 -95.5926 -22.9637 -26.8874 17.6508 10.7046 11.2524 -62.8142 -13.2925 -5340.1720 -2981.6194 -2691.1272 367.3106 -120.3606 -58.7723 73.5938 -56.9604 -175.7713 -1245.0804 -1430.3089 -998.4984 -1.6230 0.8202 9.9665 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OHCONF1 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4976936 RMSD=2.385e-09 Dipole=-1.1440691,2.3154752,0.5908229 Quadrupole=-11.2257749,1.1907213,10.0350536,6.0418005,6.4260119,8.0914659 PG=C01 [X(B1F3H29O15)] 0 0.4608083454 0.7373853063 -1.627277675 0 1.120972697 -0.1083097618 -2.5771528624 0 1.1508728819 1.9762940472 -1.5644456339 0 -0.8493386516 1.0189030718 -2.1678452187 0 0.3963182337 0.1445286289 -0.3309055573 0 -3.5706257421 1.956920983 -0.6022848053 0 3.3818705371 -1.6370367293 0.1371686661 0 -0.1741021085 -2.7292629758 -2.5634581642 0 0.2685883461 -1.9299118821 -2.8852531334 0 0.4590091338 2.5287238049 3.0112591438 0 -0.2825354947 2.1755760918 2.4690995962 0 0.1332291501 -2.7945138018 -1.6337119105 0 0.5983864568 3.428649638 2.6918881978 0 -2.7903294542 2.5489322167 -0.6657936471 0 -2.1773666788 2.0933475802 -1.2641837944 0 3.106924492 -1.9881898509 1.0131212173 0 2.8723225906 -1.1898559037 1.5141324062 0 0.4809183887 -0.9679641597 3.5799493116 0 -0.048463366 -0.2549196603 3.9594711041 0 1.0724287986 -0.5156362953 2.9459675683 0 -2.4900994819 -1.306093845 -1.8245774612 0 -1.7521765594 -1.8978052308 -2.0849367145 0 -2.1260665583 -0.4208539292 -1.981663807 0 3.7213809321 -0.8250174755 -1.4519488475 0 2.8610536894 -0.7868886266 -1.897378871 0 3.8233019282 0.0769684501 -1.0786560963 0 -1.4148970142 1.2646681895 1.413787214 0 -1.9259712972 1.8505664391 0.8152540541 0 -0.7420433939 0.8666723357 0.8161790543 0 0.5629226374 -2.5965284487 0.0702501521 0 1.4585802181 -2.4848959037 0.4588332444 0 -0.0593171889 -2.7160113533 0.8240738186 0 -3.0272822946 -0.9928943488 0.8751046933 0 -2.4887831495 -0.2154935535 1.1352826771 0 -2.760378854 -1.1801817973 -0.054068931 0 2.0803662376 0.6201483491 1.7897712496 0 1.5001328102 0.4840161149 1.0065219376 0 1.6627491124 1.369553371 2.2681628832 0 -1.1968074261 -2.7067399119 2.1865098186 0 -1.9014512032 -2.159948203 1.782474644 0 -0.6603996072 -2.0771252868 2.7145794955 0 3.7060519704 1.7282492346 -0.2676856708 0 2.929856196 1.9991028765 -0.7838671591 0 3.3105949387 1.4038018054 0.5655807942 0 -4.9295789662 0.7928972893 -0.2375894884 0 -4.3867911166 0.1036938113 0.198660487 0 0.3538354799 -0.8365545389 -0.319743771 0 -5.2098029836 0.3919616468 -1.0699104288 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4608,.7374,-1.6273;1.121,-.1083,-2.5772;1.1509,1.9763,-1.5644;-.8493,1.0189,-2.1678;.3963,.1445,-.3309;-3.5706,1.9569,-.6023;3.3819,-1.637,.1372;-.1741,-2.7293,-2.5635;.2686,-1.9299,-2.8853;.459,2.5287,3.0113;-.2825,2.1756,2.4691;.1332,-2.7945,-1.6337;.5984,3.4287,2.6919;-2.7903,2.5489,-.6658;-2.1774,2.0933,-1.2642;3.1069,-1.9882,1.0131;2.8723,-1.1899,1.5141;.4809,-.968,3.5799;-.0485,-.2549,3.9595;1.0724,-.5156,2.946;-2.4901,-1.3061,-1.8246;-1.7522,-1.8978,-2.0849;-2.1261,-.4209,-1.9817;3.7214,-.825,-1.4519;2.8611,-.7869,-1.8974;3.8233,.077,-1.0787;-1.4149,1.2647,1.4138;-1.926,1.8506,.8153;-.742,.8667,.8162;.5629,-2.5965,.0703;1.4586,-2.4849,.4588;-.0593,-2.716,.8241;-3.0273,-.9929,.8751;-2.4888,-.2155,1.1353;-2.7604,-1.1802,-.0541;2.0804,.6201,1.7898;1.5001,.484,1.0065;1.6627,1.3696,2.2682;-1.1968,-2.7067,2.1865;-1.9015,-2.1599,1.7825;-.6604,-2.0771,2.7146;3.7061,1.7282,-.2677;2.9299,1.9991,-.7839;3.3106,1.4038,.5656;-4.9296,.7929,-.2376;-4.3868,.1037,.1987;.3538,-.8366,-.3197;-5.2098,.392,-1.0699; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2OBF3OH CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 592 A 592 916 611 91 91 2130.1482479109 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0620708936 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.432927 0.000000 1.419518 2.317767 0.000000 1.444974 2.306571 2.298159 0.000000 1.426961 2.373748 2.333739 2.385485 0.000000 4.334782 5.493303 4.818576 3.276623 4.369789 0.000000 4.157374 3.849183 4.574823 5.501839 3.508075 7.861331 0.000000 3.646532 2.923491 4.989574 3.828995 3.683524 6.110883 4.596878 0.000000 2.955321 2.034630 4.216800 3.234184 3.293070 5.921062 4.348946 0.968756 0.000000 4.972416 6.214700 4.660572 5.551077 4.105896 5.442666 5.844406 7.689261 7.394900 0.000000 4.404686 5.714073 4.285307 4.812527 3.525057 4.504747 5.779428 7.028218 6.769628 0.984144 0.000000 3.547064 3.013538 4.878627 3.974026 3.225599 6.112161 3.876782 0.981396 1.527159 7.072393 6.458151 0.000000 5.090877 6.367572 4.531110 5.614249 4.468060 5.513458 6.319458 8.132361 7.741282 0.965034 1.547854 7.593086 0.000000 3.843963 5.100246 4.082715 2.892161 4.005999 0.981516 7.500876 6.189113 5.860292 4.907069 4.031871 6.167372 4.850910 0.000000 2.988384 4.177347 3.343806 1.932535 3.360470 1.548513 6.839932 5.381334 4.979677 5.041770 4.187428 5.419095 5.013815 0.970233 0.000000 4.626272 4.513094 5.117335 5.900269 3.701659 7.922317 0.982953 4.909811 4.822538 5.604152 5.562846 4.061865 6.201062 7.627702 7.054700 0.000000 4.404329 4.579911 4.739782 5.682107 3.363829 7.476163 1.534809 5.317633 5.165434 4.679028 4.710756 4.470625 5.280955 7.127148 6.633086 0.971281 0.000000 5.479401 6.249687 5.965090 6.225301 4.066889 6.516214 4.551474 6.424382 6.539822 3.542699 3.420335 5.535290 4.486944 6.410613 6.316940 3.811217 3.167909 0.000000 5.696998 6.642027 6.077037 6.309361 4.331827 6.173126 5.318593 6.977590 7.053820 2.984176 2.860648 6.145425 3.948907 6.064032 6.110087 4.652061 3.922343 0.965771 0.000000 4.781079 5.538333 5.153610 5.674424 3.410402 6.345202 3.805314 6.066939 6.053881 3.106232 3.050566 5.200850 3.980787 6.112062 5.923963 3.169145 2.396736 0.977966 1.533480 0.000000 3.594801 3.878260 4.909014 2.866276 3.559040 3.648123 6.199839 2.816949 3.020685 6.840203 5.952397 3.022197 7.235676 4.036601 3.459486 6.312247 6.317916 6.176584 6.365671 6.006208 0.000000 3.471453 3.420462 4.869009 3.054370 3.444384 4.512641 5.600374 1.846787 2.173713 7.103148 6.284228 2.135988 7.530891 4.781757 4.096794 5.763419 5.902583 6.159728 6.491269 5.932856 0.981040 0.000000 2.856401 3.315955 4.081510 1.933287 3.067097 3.105358 6.025440 3.078539 2.971212 6.349166 5.472600 3.295413 6.639534 3.315477 2.615075 6.229725 6.147833 6.166623 6.296114 5.875450 0.969972 1.527038 0.000000 3.619831 2.922649 3.803618 4.980364 3.640439 7.850763 1.816573 4.476203 3.898324 6.466133 6.356849 4.097168 6.709558 7.375903 6.583869 2.794118 3.106710 5.986738 6.619683 5.143378 6.241216 5.613500 5.885286 0.000000 2.856141 1.987572 3.266610 4.135341 3.065338 7.111418 2.265698 3.664512 3.000546 6.392013 6.142026 3.397220 6.629615 6.677023 5.838011 3.158257 3.435247 5.974860 6.561324 5.170180 5.376775 4.748811 5.001245 0.969549 0.000000 3.470374 3.095546 3.314409 4.889493 3.508263 7.644038 2.147302 5.104783 4.464006 5.835836 5.817957 4.708517 5.987558 7.072565 6.333106 3.025493 3.038381 5.828037 6.362660 4.910812 6.506020 5.999858 6.038066 0.981486 1.530516 0.000000 3.611700 4.923749 3.994929 3.634329 2.753029 3.031654 5.749663 5.771442 5.614376 2.767901 1.796018 5.306685 3.220197 2.804604 2.905099 5.584665 4.941155 3.642941 3.264475 3.421089 4.272222 4.728220 3.856920 6.241841 5.784156 5.921286 0.000000 3.591915 4.962811 3.891754 3.278671 3.101173 2.173848 6.387203 5.954795 5.727291 3.312170 2.354085 5.640435 3.519160 1.851576 2.108602 6.332870 5.723305 4.623935 4.224241 4.373701 4.153487 4.742531 3.608620 6.647672 6.101652 6.307669 0.981181 0.000000 2.726545 3.992007 3.237556 2.989831 1.770074 3.346873 4.871989 4.967419 4.747932 3.003884 2.157898 4.491364 3.446558 3.036728 2.809412 4.796205 4.216644 3.535527 3.408710 3.120751 3.840600 4.132696 3.376562 5.284730 4.804162 5.005638 0.984006 1.539394 0.000000 3.742594 3.675785 4.891689 4.480502 2.775262 6.186471 2.978518 2.738109 3.044012 5.910037 5.407611 1.768423 6.570922 6.185614 5.593285 2.780472 3.065428 3.870004 4.580717 3.586009 3.817923 3.239248 4.021762 3.928257 3.525304 4.370085 4.541553 5.150367 3.775329 0.000000 3.966170 3.870317 4.908213 4.950004 2.943800 6.793278 2.126353 3.443779 3.592632 5.714053 5.365879 2.496230 6.379380 6.682623 6.095015 1.808588 2.188482 3.605311 4.415704 3.195768 4.711222 4.138164 4.802706 3.395078 3.225197 3.810372 4.819548 5.511666 4.025351 0.982681 0.000000 4.266802 4.445395 5.402529 4.850289 3.118376 6.016651 3.671212 3.389502 3.805861 5.706110 5.165614 2.466566 6.455863 6.115371 5.654811 3.254312 3.376365 3.307926 3.985951 3.259591 3.861596 3.463752 4.172693 4.801022 4.433552 5.147412 4.246312 4.933367 3.647163 0.984738 1.578236 0.000000 4.628451 5.468875 5.676660 4.248566 3.803844 3.343548 6.483572 4.793676 5.087343 5.396219 4.484825 4.419143 5.999686 3.869761 3.850169 6.215960 5.937381 4.429930 4.351010 4.617779 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0.2441296 0.1885904 0.1773384 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 592 RedAO= T EigKep= 9.18D-05 NBF= 592 NBsUse= 592 1.00D-06 EigRej= -1.00D+00 NBFU= 592 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 605 604 605 605 605 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.49769357712 -1471.49769358 1 1.466661883582e+03 -7.762351772413e+03 2.694093007131e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323862024 LenY= 11323488092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.083724 -0.468301 -0.476382 -0.454971 -1.028807 0.431437 0.369422 -0.688466 0.301425 -0.716521 0.405652 0.387652 0.308072 -0.761941 0.322692 -0.709187 0.336771 -0.661813 0.301094 0.365546 -0.746167 0.404569 0.310526 -0.688702 0.315218 0.358383 -0.854433 0.417518 0.408309 -0.943577 0.430679 0.448616 -0.814482 0.403780 0.404903 -0.910055 0.449895 0.452959 -0.823979 0.420058 0.395265 -0.692572 0.308558 0.391401 -0.693923 0.376030 0.520597 0.303527 -1.00000 -3.2833 2.5409 -5.3021 6.7341 -190.8672 -159.1659 -175.9378 10.0520 -5.6634 -8.9951 -15.5436 16.1577 -0.6142 10.0520 -5.6634 -8.9951 -85.9608 5.5141 -95.5926 -22.9637 -26.8874 17.6508 10.7046 11.2524 -62.8142 -13.2925 -5340.1720 -2981.6194 -2691.1272 367.3106 -120.3606 -58.7723 73.5938 -56.9604 -175.7713 -1245.0804 -1430.3089 -998.4984 -1.6230 0.8202 9.9665 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 06-Nov-2024 0 Wavefunction 14H2OBF3OH CONF1 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.4976936 RMSD=2.385e-09 Dipole=-1.1440691,2.3154752,0.5908229 Quadrupole=-11.2257749,1.1907213,10.0350536,6.0418005,6.4260119,8.0914659 PG=C01 [X(B1F3H29O15)] 0 0.4608083454 0.7373853063 -1.627277675 0 1.120972697 -0.1083097618 -2.5771528624 0 1.1508728819 1.9762940472 -1.5644456339 0 -0.8493386516 1.0189030718 -2.1678452187 0 0.3963182337 0.1445286289 -0.3309055573 0 -3.5706257421 1.956920983 -0.6022848053 0 3.3818705371 -1.6370367293 0.1371686661 0 -0.1741021085 -2.7292629758 -2.5634581642 0 0.2685883461 -1.9299118821 -2.8852531334 0 0.4590091338 2.5287238049 3.0112591438 0 -0.2825354947 2.1755760918 2.4690995962 0 0.1332291501 -2.7945138018 -1.6337119105 0 0.5983864568 3.428649638 2.6918881978 0 -2.7903294542 2.5489322167 -0.6657936471 0 -2.1773666788 2.0933475802 -1.2641837944 0 3.106924492 -1.9881898509 1.0131212173 0 2.8723225906 -1.1898559037 1.5141324062 0 0.4809183887 -0.9679641597 3.5799493116 0 -0.048463366 -0.2549196603 3.9594711041 0 1.0724287986 -0.5156362953 2.9459675683 0 -2.4900994819 -1.306093845 -1.8245774612 0 -1.7521765594 -1.8978052308 -2.0849367145 0 -2.1260665583 -0.4208539292 -1.981663807 0 3.7213809321 -0.8250174755 -1.4519488475 0 2.8610536894 -0.7868886266 -1.897378871 0 3.8233019282 0.0769684501 -1.0786560963 0 -1.4148970142 1.2646681895 1.413787214 0 -1.9259712972 1.8505664391 0.8152540541 0 -0.7420433939 0.8666723357 0.8161790543 0 0.5629226374 -2.5965284487 0.0702501521 0 1.4585802181 -2.4848959037 0.4588332444 0 -0.0593171889 -2.7160113533 0.8240738186 0 -3.0272822946 -0.9928943488 0.8751046933 0 -2.4887831495 -0.2154935535 1.1352826771 0 -2.760378854 -1.1801817973 -0.054068931 0 2.0803662376 0.6201483491 1.7897712496 0 1.5001328102 0.4840161149 1.0065219376 0 1.6627491124 1.369553371 2.2681628832 0 -1.1968074261 -2.7067399119 2.1865098186 0 -1.9014512032 -2.159948203 1.782474644 0 -0.6603996072 -2.0771252868 2.7145794955 0 3.7060519704 1.7282492346 -0.2676856708 0 2.929856196 1.9991028765 -0.7838671591 0 3.3105949387 1.4038018054 0.5655807942 0 -4.9295789662 0.7928972893 -0.2375894884 0 -4.3867911166 0.1036938113 0.198660487 0 0.3538354799 -0.8365545389 -0.319743771 0 -5.2098029836 0.3919616468 -1.0699104288 Gaussian 16 6-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(BF3H29O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4608,.7374,-1.6273;1.121,-.1083,-2.5772;1.1509,1.9763,-1.5644;-.8493,1.0189,-2.1678;.3963,.1445,-.3309;-3.5706,1.9569,-.6023;3.3819,-1.637,.1372;-.1741,-2.7293,-2.5635;.2686,-1.9299,-2.8853;.459,2.5287,3.0113;-.2825,2.1756,2.4691;.1332,-2.7945,-1.6337;.5984,3.4287,2.6919;-2.7903,2.5489,-.6658;-2.1774,2.0933,-1.2642;3.1069,-1.9882,1.0131;2.8723,-1.1899,1.5141;.4809,-.968,3.5799;-.0485,-.2549,3.9595;1.0724,-.5156,2.946;-2.4901,-1.3061,-1.8246;-1.7522,-1.8978,-2.0849;-2.1261,-.4209,-1.9817;3.7214,-.825,-1.4519;2.8611,-.7869,-1.8974;3.8233,.077,-1.0787;-1.4149,1.2647,1.4138;-1.926,1.8506,.8153;-.742,.8667,.8162;.5629,-2.5965,.0703;1.4586,-2.4849,.4588;-.0593,-2.716,.8241;-3.0273,-.9929,.8751;-2.4888,-.2155,1.1353;-2.7604,-1.1802,-.0541;2.0804,.6201,1.7898;1.5001,.484,1.0065;1.6627,1.3696,2.2682;-1.1968,-2.7067,2.1865;-1.9015,-2.1599,1.7825;-.6604,-2.0771,2.7146;3.7061,1.7282,-.2677;2.9299,1.9991,-.7839;3.3106,1.4038,.5656;-4.9296,.7929,-.2376;-4.3868,.1037,.1987;.3538,-.8366,-.3197;-5.2098,.392,-1.0699; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OBF3OH/water/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2OBF3OH CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1116 A 1002 A 1002 1421 1116 91 91 2130.1482479109 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0620708936 PCM SMD-Coulomb. 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48/rA:48nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3359,-1.4761,-1.0882;1.0188,-2.5716,-.4662;.9316,-1.2276,-2.3525;-1.0131,-1.9252,-1.346;.3704,-.2951,-.288;-3.7309,-.1494,-1.7891;3.4998,-.2141,1.2953;-.0712,-2.9575,2.2189;.2956,-3.1542,1.3441;.3893,3.3939,-2.0906;-.3449,2.8217,-1.7713;.2783,-2.0606,2.4099;.4464,3.2249,-3.039;-3.0013,-.1355,-2.4455;-2.3806,-.8184,-2.1457;3.2888,.5986,1.8063;3.015,1.2318,1.1226;.701,3.3723,1.4383;.135,3.8799,.8428;1.2297,2.806,.8415;-2.4564,-1.9273,1.1304;-1.6869,-2.3031,1.6091;-2.1677,-1.9452,.2046;3.7105,-1.655,.2093;2.8321,-2.0635,.1695;3.7587,-1.1399,-.6248;-1.4472,1.6619,-.9555;-2.0258,1.1838,-1.5875;-.7713,.9877,-.7171;.7618,-.3602,2.4587;1.6616,.0161,2.3391;.1821,.3804,2.7505;-2.9038,.8009,1.308;-2.4158,1.1715,.5422;-2.6621,-.1536,1.3183;2.0995,1.8269,-.5468;1.4995,1.0485,-.4935;1.6461,2.4348,-1.1711;-.8955,1.7569,3.0574;-1.6558,1.4695,2.5115;-.3873,2.367,2.4808;3.5496,-.0626,-2.1059;2.7344,-.5045,-2.393;3.2148,.7159,-1.6183;-4.981,.0547,-.4737;-4.3697,.3548,.2307;.4033,-.4461,.6818;-5.264,-.8244,-.1927; 0.2441296 0.1885904 0.1773384 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1002 RedAO= T EigKep= 2.24D-05 NBF= 1002 NBsUse= 1002 1.00D-06 EigRej= -1.00D+00 NBFU= 1002 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1094 1091 1091 1091 1094 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1471.50868258027 -1471.55991475479 -0.051232174521 -1471.56014731919 -0.000232564400 -1471.56030607724 -0.000158758046 -1471.56032079356 -0.000014716321 -1471.56032191481 -0.000001121248 -1471.56032195160 -0.000000036796 -1471.56032196534 -0.000000013741 -1471.56032196562 -0.000000000283 -1471.56032197 9 1.466486443632e+03 -7.763215571541e+03 2.695069617821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322110188 LenY= 11320863616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT7112.100S Wed Nov 6 02:59:28 2024 -24.64627 -24.64498 -24.64241 -19.12564 -19.12490 -19.12215 -19.11998 -19.11978 -19.11835 -19.11833 -19.11791 -19.11726 -19.11714 -19.11691 -19.11595 -19.11445 -19.11080 -19.10957 -6.84605 -1.19567 -1.15427 -1.15199 -1.02576 -1.02030 -1.01622 -1.01472 -1.01310 -1.00965 -1.00704 -1.00478 -1.00437 -1.00205 -0.99794 -0.99495 -0.99348 -0.98707 -0.98436 -0.57538 -0.53921 -0.53734 -0.53304 -0.53108 -0.53069 -0.52822 -0.52683 -0.52577 -0.52402 -0.52292 -0.52130 -0.52070 -0.51980 -0.51402 -0.51169 -0.49726 -0.49285 -0.44470 -0.42993 -0.42494 -0.42132 -0.41815 -0.41799 -0.41636 -0.41260 -0.40846 -0.40383 -0.40202 -0.40025 -0.39505 -0.39238 -0.39179 -0.38999 -0.38347 -0.37779 -0.37456 -0.36965 -0.35141 -0.32546 -0.32459 -0.32395 -0.32252 -0.32179 -0.32127 -0.32020 -0.31910 -0.31807 -0.31741 -0.31627 -0.31522 -0.31381 -0.31233 -0.31105 -0.00574 0.01853 0.02053 0.02610 0.04989 0.05546 0.06302 0.06485 0.07127 0.08720 0.09286 0.09894 0.10369 0.10894 0.11043 0.11377 0.11462 0.12884 0.13724 0.13873 0.14291 0.14423 0.14765 0.14919 0.15192 0.15473 0.15921 0.16405 0.16603 0.17254 0.17395 0.17753 0.18173 0.18463 0.18630 0.18665 0.19659 0.19810 0.19913 0.20319 0.20466 0.21025 0.21623 0.21703 0.22371 0.22584 0.22965 0.23168 0.23592 0.23977 0.24283 0.24308 0.24599 0.24906 0.25011 0.25348 0.25648 0.25964 0.26208 0.26266 0.26533 0.26691 0.26864 0.27168 0.27292 0.27577 0.27803 0.28197 0.28328 0.28663 0.28808 0.29097 0.29489 0.29908 0.30846 0.30877 0.31730 0.31900 0.32208 0.33288 0.33718 0.34091 0.34288 0.35700 0.36760 0.37523 0.38529 0.39648 0.39979 0.40893 0.41588 0.42111 0.42830 0.43684 0.44000 0.44824 0.45088 0.46102 0.47357 0.47867 0.48272 0.48642 0.48960 0.49768 0.49930 0.50254 0.50870 0.51274 0.52059 0.52363 0.52685 0.52914 0.53404 0.53668 0.53987 0.54072 0.55298 0.55561 0.55840 0.56508 0.57087 0.57299 0.57561 0.58519 0.58825 0.59068 0.59620 0.60080 0.60558 0.60989 0.61367 0.61528 0.62041 0.62406 0.62966 0.63343 0.63935 0.64042 0.65260 0.65952 0.66393 0.66580 0.67130 0.67742 0.68231 0.69520 0.69829 0.70602 0.70943 0.71296 0.71606 0.72696 0.73019 0.73219 0.73600 0.73777 0.74500 0.75472 0.75924 0.76665 0.77340 0.77565 0.78610 0.78845 0.79068 0.79668 0.80084 0.80562 0.80972 0.81547 0.82204 0.82454 0.83108 0.84105 0.84346 0.84506 0.85421 0.86038 0.86851 0.87416 0.87528 0.87942 0.88762 0.89809 0.90066 0.90805 0.91131 0.91594 0.92910 0.93052 0.93341 0.93847 0.94454 0.95239 0.95568 0.96212 0.96520 0.96734 0.97721 0.97897 0.98165 0.98485 0.99352 0.99565 1.00233 1.00646 1.00923 1.01088 1.01487 1.01773 1.02231 1.02375 1.02568 1.03466 1.03890 1.03991 1.04433 1.04937 1.05168 1.05570 1.06079 1.06538 1.07412 1.07603 1.07697 1.08131 1.08681 1.09079 1.09396 1.09634 1.09955 1.10199 1.10722 1.11325 1.11586 1.11852 1.12410 1.13534 1.13890 1.14391 1.14576 1.14989 1.16096 1.16475 1.16938 1.17397 1.17667 1.18031 1.18687 1.19301 1.19493 1.19864 1.20607 1.21132 1.21794 1.22197 1.22628 1.23157 1.23710 1.24357 1.24396 1.25009 1.25145 1.26099 1.26330 1.27184 1.27675 1.27923 1.28318 1.29057 1.29363 1.29581 1.30374 1.30716 1.31439 1.31942 1.32721 1.32897 1.33137 1.33900 1.34895 1.35354 1.36381 1.36719 1.37759 1.38118 1.38509 1.38749 1.39198 1.40134 1.40253 1.40992 1.41582 1.42541 1.43055 1.44034 1.44773 1.45235 1.45307 1.46383 1.46922 1.47108 1.48050 1.48789 1.49252 1.50150 1.50230 1.51007 1.51200 1.52148 1.52939 1.53686 1.54556 1.54689 1.55378 1.56365 1.56994 1.57825 1.58580 1.58971 1.59664 1.61081 1.61389 1.61694 1.62028 1.63396 1.63685 1.64243 1.65580 1.66006 1.66269 1.67274 1.67952 1.68629 1.70051 1.70288 1.70760 1.72100 1.73074 1.74390 1.74795 1.75050 1.77810 1.78557 1.79326 1.82144 1.82541 1.83498 1.84814 1.85545 1.87467 1.89048 1.90915 1.90962 1.91180 1.92557 1.94230 1.94908 1.97842 1.98154 1.99808 2.00394 2.01840 2.02666 2.03302 2.05306 2.06328 2.07423 2.09297 2.10198 2.11131 2.12752 2.14828 2.15076 2.16410 2.17926 2.18425 2.19577 2.20465 2.20996 2.21174 2.22715 2.23722 2.24668 2.26398 2.27634 2.28000 2.28884 2.29401 2.30474 2.31248 2.32648 2.33431 2.34073 2.34980 2.35703 2.36786 2.38010 2.40236 2.44119 2.53888 2.55858 2.58132 2.64377 2.69676 2.71947 2.72893 2.73450 2.75126 2.75684 2.75829 2.77312 2.77832 2.78188 2.79958 2.80295 2.80633 2.81692 2.82724 2.83714 2.84138 2.85255 2.86807 2.87003 2.88467 2.89773 2.91725 2.93332 2.96805 2.97091 2.98938 2.99081 3.01016 3.03451 3.04917 3.06929 3.11602 3.14014 3.14601 3.16056 3.16701 3.18114 3.19054 3.20139 3.20744 3.21294 3.21683 3.22555 3.23609 3.24619 3.25664 3.26264 3.26566 3.27503 3.28976 3.30412 3.30965 3.31623 3.32353 3.33178 3.33624 3.34356 3.34764 3.35499 3.37466 3.37809 3.38462 3.38826 3.40617 3.40788 3.41168 3.42153 3.42411 3.42611 3.44041 3.44885 3.46188 3.46260 3.47141 3.47739 3.47905 3.48254 3.48512 3.49213 3.49656 3.49951 3.51134 3.51687 3.51792 3.52541 3.53624 3.54423 3.55045 3.56102 3.56846 3.56983 3.58126 3.58444 3.59857 3.60479 3.61376 3.62139 3.62375 3.62958 3.65699 3.67182 3.69281 3.71620 3.72614 3.78201 3.78596 3.80145 3.81146 3.83060 3.85922 3.87033 3.89733 3.90166 3.92093 3.94327 3.95759 3.96448 3.97102 3.98117 4.00026 4.02942 4.03777 4.04294 4.05309 4.06152 4.06434 4.08954 4.11077 4.12178 4.13231 4.13406 4.14605 4.15059 4.15197 4.16362 4.16835 4.18000 4.18217 4.18908 4.20707 4.21085 4.21550 4.22168 4.23091 4.23786 4.24538 4.25664 4.27456 4.28224 4.30433 4.31127 4.32254 4.32452 4.34055 4.34628 4.35107 4.35899 4.36838 4.38604 4.38636 4.39984 4.40649 4.41622 4.43479 4.44186 4.46215 4.47030 4.53885 4.65785 4.66050 4.67034 4.67448 4.71345 4.72506 4.73046 4.73934 4.74904 4.75964 4.77053 4.77271 4.77928 4.78157 4.78560 4.79158 4.79715 4.79954 4.81502 4.82621 4.83203 4.84109 4.84616 4.86348 4.87226 4.87706 4.88471 4.90648 4.90978 4.91154 4.92936 4.93459 4.94224 4.95043 4.95801 4.96223 4.98407 4.98755 5.00386 5.00896 5.02073 5.02403 5.02516 5.03206 5.03887 5.04063 5.04739 5.05335 5.05550 5.06494 5.06716 5.07269 5.07737 5.09169 5.09506 5.10307 5.11266 5.15124 5.15866 5.16732 5.17298 5.17616 5.18459 5.19777 5.20549 5.21211 5.21414 5.22683 5.23490 5.24308 5.25437 5.26191 5.27097 5.27731 5.28119 5.28537 5.29198 5.29437 5.30188 5.30760 5.31130 5.31617 5.32155 5.33340 5.33738 5.34474 5.34860 5.35319 5.35417 5.35616 5.36133 5.36600 5.37294 5.38139 5.38849 5.39059 5.40058 5.41079 5.41196 5.41929 5.43250 5.43520 5.44126 5.44493 5.44850 5.45154 5.45716 5.46326 5.46713 5.47070 5.48394 5.49524 5.50425 5.51769 5.52389 5.54104 5.55245 5.56378 5.57435 5.57968 5.58683 5.58865 5.59675 5.59801 5.60077 5.60383 5.60891 5.61115 5.61775 5.62268 5.63062 5.63261 5.63579 5.63878 5.64037 5.66027 5.67179 5.67409 5.67967 5.68900 5.69558 5.70628 5.70901 5.71782 5.72238 5.72610 5.74300 5.75590 5.76384 5.76825 5.78838 5.81523 5.83657 5.84343 5.85460 5.85571 5.88227 5.89187 5.90234 5.90716 5.91669 5.92374 5.95571 5.95705 5.96536 5.98702 5.99837 6.00935 6.03591 6.21430 6.51477 6.54342 6.56937 6.57979 6.62787 6.64527 6.65750 6.66718 6.66996 6.69444 6.70223 6.72940 6.75527 6.78082 6.80109 6.86124 6.87028 6.90374 6.95108 6.95810 6.97211 6.98069 6.98389 6.98721 6.99520 6.99718 7.00378 7.01326 7.02260 7.02955 7.03197 7.04084 7.04322 7.04868 7.05782 7.06185 7.06753 7.08143 7.09232 7.09910 7.10533 7.10892 7.11715 7.12847 7.13117 7.14068 7.14357 7.14580 7.16470 7.18025 7.25880 7.33953 7.39865 7.41298 7.47167 7.50113 7.69277 8.07644 8.08913 14.36392 14.37010 14.37590 14.37874 14.37904 14.38192 14.38350 14.38553 14.38682 14.38903 14.39045 14.39224 14.39454 14.39739 14.39821 14.39916 14.40058 14.40239 14.41068 14.41325 14.41844 14.42106 14.42535 14.42920 14.43568 14.44039 14.44279 14.44639 14.45353 14.45577 14.46030 14.46497 14.46880 14.47492 14.48245 14.49230 14.49719 14.49822 14.51197 14.51773 14.53253 14.56349 14.58549 14.63499 14.64969 14.67061 14.67486 14.68465 14.68756 14.69554 14.70302 14.71174 14.71852 14.72496 14.72843 14.74219 14.75437 14.78979 14.82067 14.82866 15.01652 15.07506 15.07646 15.07970 15.08116 15.08325 15.08809 15.08898 15.09395 15.09654 15.09988 15.10162 15.10199 15.10695 15.13842 16.09093 19.37548 19.38006 19.38891 19.39314 19.41961 19.42318 19.42533 19.47322 19.47959 19.51010 19.53696 19.58187 19.62670 19.65846 19.66644 50.02436 50.03171 50.03881 50.05140 50.05721 50.06224 50.06570 50.06728 50.07351 50.08748 50.10173 50.10956 50.12622 50.12850 50.27635 67.01123 67.08614 67.09691 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H 1.437274 -0.527369 -0.511508 -0.576626 -1.284980 0.461625 0.419439 -0.761599 0.316513 -0.764948 0.483409 0.421861 0.279759 -0.845479 0.364765 -0.782309 0.336856 -0.699652 0.281657 0.421002 -0.790669 0.430209 0.334768 -0.735985 0.317986 0.403750 -0.996198 0.416092 0.594619 -0.941579 0.442856 0.454999 -0.874376 0.430883 0.446858 -0.979066 0.589248 0.449631 -0.916531 0.439411 0.455340 -0.738217 0.333239 0.390346 -0.707208 0.419055 0.580833 0.280018 -1.00000 -3.1822 2.6958 -4.9158 6.4466 -187.3023 -157.0192 -172.9659 9.7718 -5.2224 -8.9678 -14.8731 15.4099 -0.5368 9.7718 -5.2224 -8.9678 -83.1442 7.5876 -90.0988 -21.7443 -24.6451 16.7470 9.7712 11.4112 -59.8632 -12.3284 -5245.2726 -2944.2304 -2650.8863 349.9539 -110.9932 -53.2870 66.9012 -53.6359 -169.3919 -1232.7750 -1404.8223 -983.4671 -4.5052 -0.1365 10.7817 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 06-Nov-2024 0 Single Point 14H2OBF3OH CONF1 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.560322 RMSD=6.171e-09 Dipole=-1.1186322,2.1731476,0.6773793 Quadrupole=-10.7728629,1.2815598,9.4913031,5.6575026,6.30748,7.9671874 PG=C01 [X(B1F3H29O15)] 0 0.4608083454 0.7373853063 -1.627277675 0 1.120972697 -0.1083097618 -2.5771528624 0 1.1508728819 1.9762940472 -1.5644456339 0 -0.8493386516 1.0189030718 -2.1678452187 0 0.3963182337 0.1445286289 -0.3309055573 0 -3.5706257421 1.956920983 -0.6022848053 0 3.3818705371 -1.6370367293 0.1371686661 0 -0.1741021085 -2.7292629758 -2.5634581642 0 0.2685883461 -1.9299118821 -2.8852531334 0 0.4590091338 2.5287238049 3.0112591438 0 -0.2825354947 2.1755760918 2.4690995962 0 0.1332291501 -2.7945138018 -1.6337119105 0 0.5983864568 3.428649638 2.6918881978 0 -2.7903294542 2.5489322167 -0.6657936471 0 -2.1773666788 2.0933475802 -1.2641837944 0 3.106924492 -1.9881898509 1.0131212173 0 2.8723225906 -1.1898559037 1.5141324062 0 0.4809183887 -0.9679641597 3.5799493116 0 -0.048463366 -0.2549196603 3.9594711041 0 1.0724287986 -0.5156362953 2.9459675683 0 -2.4900994819 -1.306093845 -1.8245774612 0 -1.7521765594 -1.8978052308 -2.0849367145 0 -2.1260665583 -0.4208539292 -1.981663807 0 3.7213809321 -0.8250174755 -1.4519488475 0 2.8610536894 -0.7868886266 -1.897378871 0 3.8233019282 0.0769684501 -1.0786560963 0 -1.4148970142 1.2646681895 1.413787214 0 -1.9259712972 1.8505664391 0.8152540541 0 -0.7420433939 0.8666723357 0.8161790543 0 0.5629226374 -2.5965284487 0.0702501521 0 1.4585802181 -2.4848959037 0.4588332444 0 -0.0593171889 -2.7160113533 0.8240738186 0 -3.0272822946 -0.9928943488 0.8751046933 0 -2.4887831495 -0.2154935535 1.1352826771 0 -2.760378854 -1.1801817973 -0.054068931 0 2.0803662376 0.6201483491 1.7897712496 0 1.5001328102 0.4840161149 1.0065219376 0 1.6627491124 1.369553371 2.2681628832 0 -1.1968074261 -2.7067399119 2.1865098186 0 -1.9014512032 -2.159948203 1.782474644 0 -0.6603996072 -2.0771252868 2.7145794955 0 3.7060519704 1.7282492346 -0.2676856708 0 2.929856196 1.9991028765 -0.7838671591 0 3.3105949387 1.4038018054 0.5655807942 0 -4.9295789662 0.7928972893 -0.2375894884 0 -4.3867911166 0.1036938113 0.198660487 0 0.3538354799 -0.8365545389 -0.319743771 0 -5.2098029836 0.3919616468 -1.0699104288