Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua-BF3/ CONF19 water EM64L-G16RevC.01 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 91 91 598 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(BF3H30O15)] C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 307.7972096 0 1 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5992,-.7505,-1.0682;2.8537,-.2971,-.5907;1.4332,-.2244,-2.3772;1.6357,-2.1554,-1.1764;.5251,-.3869,-.1883;-.0992,-2.9933,-1.8158;-2.8911,.6151,2.1119;-1.168,2.0352,-3.1896;-.5452,1.5059,-3.6984;-2.564,-2.2799,1.5218;-2.7712,-2.2221,.5003;-.5966,2.6081,-2.638;-2.8375,-1.3996,1.9856;-.9003,-3.2481,-2.2915;-.9112,-2.6566,-3.0516;-3.0089,-.1094,2.7662;-2.1796,-.0977,3.2833;1.5216,1.3746,3.1972;2.1429,.6798,2.8993;1.1726,1.7547,2.37;.5882,3.4524,-1.5862;.6077,4.413,-1.6476;1.4151,3.1342,-2.0208;-3.0229,-2.1551,-.9409;-2.2963,-2.65,-1.3834;-2.8093,-1.2221,-1.1593;3.1215,-.7269,2.3003;3.1217,-.5587,1.3489;2.4671,-1.425,2.4084;-1.9663,.3154,-1.2676;-1.7458,.9141,-2.022;-1.0996,-.0131,-.9541;-.0659,-2.1052,1.8725;-.0993,-1.5164,2.66;.1975,-1.5093,1.1363;-2.4231,1.7992,.9165;-3.0105,2.54,.7359;-2.3605,1.2889,.0722;2.724,2.338,-2.7895;2.3533,1.4443,-2.7927;3.4154,2.2984,-2.1202;.3449,2.1633,.8076;.4954,2.7123,.0086;-.6254,2.1425,.9223;-.4373,-.2997,3.902;-.2584,-.607,4.7962;.5797,.5265,.1733;.2642,.3715,3.698;-1.5361,-2.2986,1.6294; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372172/Gau-306327.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372172/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF19/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua-BF3/ CONF19 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 5 5 5 6 7 7 8 8 8 10 10 10 11 12 13 14 14 16 17 18 18 18 19 20 21 21 21 23 24 24 26 27 27 30 30 30 33 33 33 34 36 36 36 39 39 42 42 42 45 45 2 3 4 5 32 35 47 14 16 36 9 12 31 11 13 49 24 21 16 15 25 17 45 19 20 48 27 42 22 23 43 39 25 26 30 28 29 31 32 38 34 35 49 45 37 38 44 40 41 43 44 47 46 48 1.4168 1.4204 1.4095 1.4354 1.8346 1.7669 0.9839 0.9659 0.9833 1.7465 0.9628 0.9792 1.7187 1.0439 1.0319 1.0337 1.4646 1.7952 1.5178 0.9632 1.7695 0.9774 1.8599 0.9785 0.975 1.6846 1.8153 1.8147 0.9627 0.9869 1.7606 1.7141 0.9842 0.9818 1.7568 0.9661 0.963 0.988 0.9784 1.7024 0.9839 0.9831 1.5027 1.7712 0.9626 0.9884 1.8302 0.9675 0.9632 0.981 0.9773 1.771 0.9623 0.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 1 1 32 32 35 9 9 12 11 11 13 6 6 15 7 7 13 19 19 20 12 12 12 22 22 23 11 11 25 24 19 19 28 26 26 26 31 31 32 34 34 35 7 7 7 37 37 38 23 23 40 20 20 20 43 43 44 17 17 17 34 34 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 21 21 21 24 24 24 26 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 32 35 47 35 47 47 12 31 31 13 49 49 15 25 25 13 17 17 20 48 48 22 23 43 23 43 43 25 26 26 30 28 29 29 31 32 38 32 38 38 35 49 49 37 38 44 38 44 44 40 41 41 43 44 47 44 47 47 34 46 48 46 48 48 107.1892 108.7805 112.0184 107.5487 112.5564 108.5961 117.2907 115.9379 114.7687 106.1523 90.7663 108.9334 103.9946 102.5876 101.2537 109.8729 107.4661 103.4285 103.6465 108.2053 100.8609 105.6961 103.9832 100.7424 104.2271 98.1488 102.5441 116.442 98.2418 107.3503 106.061 118.5733 107.9052 107.0093 102.9983 102.5408 161.7763 100.9637 99.115 103.7101 133.1912 96.4007 109.9261 104.5045 107.8259 98.3347 104.2226 99.9789 102.6468 119.1211 104.5713 112.8452 106.0027 117.1077 92.1458 97.9354 104.807 103.8451 139.221 110.3019 92.2796 105.0632 101.8363 98.8594 91.1505 121.1948 121.3649 113.3725 100.6989 106.0051 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 16 10 8 10 16 18 18 21 14 8 5 33 5 30 21 36 5 18 10 16 10 8 10 16 18 18 21 14 8 5 33 5 30 21 36 5 18 10 7 11 12 13 17 19 20 23 25 31 32 34 35 38 43 44 47 48 49 7 11 12 13 17 19 20 23 25 31 32 34 35 38 43 44 47 48 49 36 24 21 16 45 27 42 39 24 30 30 45 33 36 42 42 42 45 33 36 24 21 16 45 27 42 39 24 30 30 45 33 36 42 42 42 45 33 4 1 1 1 1 3 2 1 5 1 7 8 6 10 1 6 7 1 6 4 1 1 1 1 3 2 1 5 1 7 8 6 10 1 6 7 1 6 -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 -2 171.6269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6859 172.1174 174.6996 166.9914 177.0274 176.8236 171.9989 173.2918 174.2056 173.858 170.8178 180.2996 176.0464 172.7967 168.307 170.5976 173.1565 185.0423 183.9023 178.991 178.5856 188.3207 185.8525 186.5513 168.9068 175.192 171.7535 173.6234 172.7787 172.2536 185.3861 169.6821 188.6714 178.3398 185.4816 177.1347 172.193 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2 2 2 3 3 3 4 4 4 1 1 1 35 35 35 47 47 47 1 1 32 32 47 47 1 1 1 32 32 32 35 35 35 9 9 9 31 31 31 9 9 9 12 12 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 13 13 13 17 17 17 7 7 7 13 13 13 20 20 48 48 19 19 19 48 48 48 19 19 19 20 20 20 12 12 22 22 43 43 12 12 12 22 22 22 23 23 23 11 25 24 24 24 26 26 26 31 31 31 32 32 32 35 35 35 49 49 49 7 7 7 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 26 26 26 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 5 5 5 5 5 5 5 5 5 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 21 21 21 21 21 21 30 30 30 30 30 30 16 16 16 16 24 24 24 24 33 33 33 33 24 24 24 24 36 36 36 36 36 36 45 45 45 45 45 45 27 27 27 27 42 42 42 42 42 42 45 45 45 45 45 45 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 26 26 30 30 30 36 36 36 36 36 36 36 36 36 45 45 45 45 45 45 42 42 42 42 42 42 42 42 42 32 35 47 32 35 47 32 35 47 26 31 38 26 31 38 26 31 38 34 49 34 49 34 49 20 43 44 20 43 44 20 43 44 22 23 43 22 23 43 26 32 38 26 32 38 7 17 7 17 25 26 25 26 34 35 34 35 11 26 11 26 37 38 44 37 38 44 34 46 48 34 46 48 28 29 28 29 43 44 47 43 44 47 17 34 46 17 34 46 40 41 40 41 40 41 20 44 47 20 44 47 20 44 47 30 30 31 32 38 7 37 44 7 37 44 7 37 44 17 46 48 17 46 48 20 43 47 20 43 47 20 43 47 146.5854 -86.6132 41.834 25.7109 152.5124 -79.0405 -93.2513 33.5502 161.9973 95.694 -44.321 -153.4718 -37.9985 -178.0135 72.8356 -147.0402 72.9448 -36.2061 130.4866 -126.6807 -97.5471 5.2856 -1.7601 101.0726 -96.1603 46.3509 153.0002 145.3058 -72.183 34.4663 40.0843 -177.4044 -70.7552 118.8964 6.4889 -104.2484 -136.5005 111.092 0.3547 -62.6836 49.204 150.9172 -169.1126 -57.225 44.4883 -27.574 -134.4049 85.4293 -21.4015 144.1013 36.628 32.3915 -75.0818 138.6687 32.5612 24.2928 -81.8148 -37.6778 68.3189 -144.6018 -38.6051 128.0719 8.9202 -88.4024 -128.458 112.3903 15.0678 -91.737 152.2 8.6154 14.9371 -101.1259 115.2895 9.0358 -96.3822 112.9872 7.5693 -78.944 129.0994 29.9658 -178.68 29.3635 -69.7702 -127.8312 -32.6456 84.3522 -21.9428 73.2428 -169.7594 -45.7084 -151.5372 -166.1491 88.0221 63.5397 -42.2891 156.2064 -47.5161 52.9174 -70.2623 86.0152 -173.5513 52.7542 -150.9683 -50.5348 50.0871 -60.9459 129.2195 12.4121 -88.8805 22.0301 -107.4054 134.6858 176.5551 47.1195 -70.7893 -76.4864 154.078 36.1693 86.7953 -149.3468 -34.6652 -16.9569 106.901 -138.4174 -25.6834 170.0371 67.3933 121.6841 -42.5955 -145.2392 -130.7746 64.9459 -37.6979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 617 A 598 A 924 617 2130.0528182797 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 6.06D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Berny optimization. local minimum Step number 42 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00142 0.00232 0.00246 0.00289 0.00310 0.00339 0.00394 0.00423 0.00449 0.00485 0.00565 0.00637 0.00850 0.00870 0.01001 0.01055 0.01208 0.01261 0.01397 0.01510 0.01573 0.01785 0.01935 0.02078 0.02227 0.02370 0.02537 0.02688 0.02744 0.02951 0.03121 0.03226 0.03292 0.03306 0.03467 0.03550 0.03663 0.03700 0.03806 0.03855 0.03962 0.04123 0.04212 0.04238 0.04437 0.04569 0.04742 0.04843 0.04906 0.05043 0.05109 0.05212 0.05303 0.05339 0.05459 0.05546 0.05696 0.05791 0.05819 0.05928 0.05939 0.05998 0.06053 0.06126 0.06220 0.06309 0.06345 0.06391 0.06522 0.06707 0.06740 0.06808 0.06857 0.06915 0.07114 0.07171 0.07253 0.07369 0.07402 0.07477 0.07972 0.08065 0.08390 0.08807 0.08962 0.09160 0.09494 0.09778 0.10230 0.10834 0.11281 0.11917 0.12615 0.14259 0.14597 0.14982 0.15624 0.15932 0.16264 0.20982 0.22995 0.25403 0.25641 0.31627 0.33398 0.35554 0.36692 0.37034 0.40025 0.40728 0.41732 0.42732 0.43362 0.43690 0.44795 0.45775 0.46736 0.47873 0.48073 0.48415 0.48703 0.49540 0.49884 0.50316 0.50538 0.51000 0.52307 0.52764 0.53359 0.54031 0.54498 0.54623 0.54817 0.54883 0.54911 0.54943 0.55012 0.55441 0.57534 0.85893 -6.24175326e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.70518 2.70981 2.69219 2.70208 3.39039 3.30847 1.85988 1.83913 1.86017 3.33300 1.82441 1.85664 3.35411 1.96363 1.94709 1.92363 2.83355 3.40551 2.90417 1.82472 3.32649 1.85436 3.42879 1.85157 1.84825 3.28913 3.51463 3.43412 1.82436 1.86365 3.38070 3.32663 1.86401 1.85640 3.37668 1.83684 1.83444 1.86130 1.85784 3.28458 1.85666 1.86659 3.00390 3.44347 1.82399 1.86917 3.48361 1.83984 1.82489 1.85545 1.85046 3.38694 1.82373 1.87052 1.86094 1.88679 1.96385 1.87977 1.96608 1.90297 1.98506 2.00516 1.98495 1.94183 1.60303 1.90463 1.82955 1.87226 1.80125 1.91130 1.87740 1.80217 1.83077 1.85054 1.93592 1.87321 1.82328 1.77934 1.83726 1.70730 1.79109 2.03595 1.80417 1.81841 1.85377 2.06444 1.86423 1.84372 1.81722 1.81848 2.85229 1.69601 1.70758 1.80702 2.34173 1.64715 1.97218 1.82424 1.84063 1.70332 1.82756 1.70894 1.72257 2.07909 1.81660 1.92340 1.85698 2.08067 1.62310 1.67883 1.92407 1.82879 2.39633 2.02446 1.45425 1.84150 1.76104 1.71392 1.52952 2.13520 2.12998 2.07880 1.66197 1.85480 3.01378 3.11940 3.08304 3.05165 2.98841 3.14715 3.19212 2.96211 3.05540 3.07257 3.02995 2.97505 3.11945 3.04685 3.02556 2.92591 2.96269 2.96926 3.25278 3.19256 3.12224 3.18057 3.30656 3.23157 3.27292 2.99950 3.05224 3.16808 3.00413 3.05299 3.09082 3.20039 2.93581 3.23452 3.13207 3.24631 3.07812 2.95803 2.66518 -1.35191 0.86051 0.56084 2.82694 -1.24383 -1.52488 0.74121 2.95363 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-0.00002 -0.00001 0.00011 -0.00024 -0.00017 0.00015 -0.00021 -0.00013 0.00012 -0.00024 -0.00016 -0.00040 0.00009 -0.00005 -0.00007 0.00042 0.00027 -0.00026 0.00023 0.00008 0.00013 0.00012 -0.00010 -0.00010 0.00011 0.00011 0.00001 0.00020 0.00014 -0.00012 0.00006 0.00000 0.00006 0.00025 0.00019 0.00033 0.00037 0.00020 0.00035 0.00039 0.00022 0.00021 -0.00020 -0.00024 0.00028 -0.00013 -0.00017 -0.00021 -0.00020 -0.00026 -0.00026 0.00004 0.00003 0.00005 0.00005 0.00012 0.00015 0.00014 0.00017 -0.00004 -0.00009 -0.00005 -0.00010 -0.00018 0.00007 -0.00015 -0.00016 0.00008 -0.00014 -0.00016 -0.00014 -0.00048 0.00002 0.00004 -0.00029 0.00002 0.00002 0.00022 0.00023 0.00068 -0.00028 -0.00005 0.00064 -0.00033 -0.00009 0.00035 -0.00005 -0.00008 0.00039 -0.00000 -0.00003 -0.00016 -0.00008 0.00004 0.00011 -0.00008 -0.00000 -0.00124 -0.00012 -0.00022 -0.00133 -0.00021 -0.00031 -0.00125 -0.00013 -0.00023 -0.00051 -0.00069 0.00037 0.00059 0.00059 -0.00004 0.00034 0.00014 -0.00003 0.00036 0.00015 -0.00004 0.00035 0.00015 0.00008 0.00029 0.00012 0.00009 0.00030 0.00013 0.00044 -0.00041 -0.00022 0.00026 -0.00059 -0.00039 0.00043 -0.00042 -0.00022 2.70521 2.70981 2.69213 2.70211 3.39010 3.30874 1.85986 1.83911 1.86019 3.33285 1.82441 1.85664 3.35393 1.96364 1.94708 1.92364 2.83347 3.40554 2.90420 1.82472 3.32663 1.85435 3.42895 1.85155 1.84822 3.28905 3.51491 3.43436 1.82436 1.86362 3.38056 3.32687 1.86400 1.85641 3.37646 1.83683 1.83443 1.86131 1.85786 3.28463 1.85665 1.86658 3.00385 3.44379 1.82399 1.86917 3.48340 1.83984 1.82489 1.85545 1.85046 3.38735 1.82373 1.87051 1.86093 1.88681 1.96382 1.87979 1.96608 1.90297 1.98513 2.00502 1.98498 1.94163 1.60322 1.90476 1.82952 1.87226 1.80124 1.91129 1.87740 1.80216 1.83081 1.85056 1.93587 1.87339 1.82330 1.77924 1.83728 1.70724 1.79129 2.03584 1.80411 1.81851 1.85380 2.06437 1.86436 1.84391 1.81715 1.81845 2.85239 1.69582 1.70746 1.80706 2.34129 1.64717 1.97252 1.82424 1.84078 1.70327 1.82754 1.70892 1.72256 2.07880 1.81655 1.92355 1.85702 2.08076 1.62325 1.67870 1.92410 1.82879 2.39664 2.02435 1.45371 1.84149 1.76089 1.71385 1.52921 2.13551 2.12993 2.07881 1.66179 1.85480 3.01396 3.11933 3.08317 3.05148 2.98841 3.14729 3.19245 2.96197 3.05527 3.07239 3.03002 2.97491 3.11937 3.04666 3.02555 2.92583 2.96264 2.96946 3.25274 3.19227 3.12216 3.18068 3.30660 3.23107 3.27288 2.99963 3.05207 3.16805 3.00413 3.05296 3.09102 3.20025 2.93570 3.23440 3.13213 3.24647 3.07810 2.95803 2.66529 -1.35216 0.86034 0.56099 2.82673 -1.24396 -1.52476 0.74098 2.95348 1.61887 -0.81903 -2.68203 -0.71123 3.13406 1.27105 -2.63563 1.20966 -0.65334 2.38279 -2.15441 -1.62264 0.12334 0.11438 1.86037 -1.64379 0.75536 2.61845 2.63881 -1.24523 0.61787 0.70536 3.10450 -1.31559 1.89525 -0.14335 -2.08190 -2.44399 1.80059 -0.13795 -0.82369 1.10674 2.85730 -2.73589 -0.80547 0.94509 -0.43264 -2.32015 1.53656 -0.35095 2.53637 0.62992 0.59215 -1.31430 2.43361 0.59412 0.45821 -1.38128 -1.14289 0.74329 -3.11442 -1.22824 2.20219 0.12694 -1.57435 -2.23729 1.97064 0.26935 -1.64638 2.51516 -0.03187 0.26600 -1.85565 1.88051 0.34872 -1.47591 2.16515 0.34052 -1.32156 2.06641 0.39383 -3.07308 0.31489 -1.35769 -2.00997 -0.50298 1.60213 -0.14868 1.35831 -2.81976 -0.84979 -2.71519 -3.00618 1.41161 1.01466 -0.85073 2.48216 -0.77928 0.96632 -1.51374 1.50800 -3.02958 0.60050 -2.66094 -0.91534 0.61944 -1.30942 2.46129 0.45184 -1.29631 0.39256 -1.86704 2.31146 -3.13696 0.88662 -1.21806 -1.28418 2.73940 0.63472 1.40485 -2.68640 -0.72128 -0.33522 1.85671 -2.46135 -0.29677 2.91468 1.14497 2.25593 -0.81580 -2.58551 -2.12358 1.08787 -0.68184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.001694 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.117927e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 5 5 5 6 7 7 8 8 8 10 10 10 11 12 13 14 14 16 17 18 18 18 19 20 21 21 21 23 24 24 26 27 27 30 30 30 33 33 33 34 36 36 36 39 39 42 42 42 45 45 2 3 4 5 32 35 47 14 16 36 9 12 31 11 13 49 24 21 16 15 25 17 45 19 20 48 27 42 22 23 43 39 25 26 30 28 29 31 32 38 34 35 49 45 37 38 44 40 41 43 44 47 46 48 1.4315 1.434 1.4246 1.4299 1.7941 1.7508 0.9842 0.9732 0.9844 1.7637 0.9654 0.9825 1.7749 1.0391 1.0304 1.0179 1.4994 1.8021 1.5368 0.9656 1.7603 0.9813 1.8144 0.9798 0.978 1.7405 1.8599 1.8173 0.9654 0.9862 1.789 1.7604 0.9864 0.9824 1.7869 0.972 0.9707 0.985 0.9831 1.7381 0.9825 0.9878 1.5896 1.8222 0.9652 0.9891 1.8434 0.9736 0.9657 0.9819 0.9792 1.7923 0.9651 0.9898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 1 1 32 32 35 9 9 12 11 11 13 6 6 15 7 7 13 19 19 20 12 12 12 22 22 23 11 11 25 24 19 19 28 26 26 26 31 31 32 34 34 35 7 7 7 37 37 38 23 23 40 20 20 20 43 43 44 17 17 17 34 34 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 21 21 21 24 24 24 26 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 32 35 47 35 47 47 12 31 31 13 49 49 15 25 25 13 17 17 20 48 48 22 23 43 23 43 43 25 26 26 30 28 29 29 31 32 38 32 38 38 35 49 49 37 38 44 38 44 44 40 41 41 43 44 47 44 47 47 34 46 48 46 48 48 106.6239 108.1051 112.5205 107.703 112.6479 109.0321 113.7354 114.887 113.7295 111.2589 91.847 109.1274 104.8254 107.2723 103.2042 109.5092 107.5669 103.2567 104.8956 106.0279 110.9202 107.3272 104.4663 101.9484 105.2675 97.8209 102.6217 116.6515 103.3714 104.187 106.2131 118.2836 106.8127 105.6373 104.119 104.191 163.4242 97.1743 97.8373 103.5349 134.1711 94.3748 112.9977 104.5212 105.4603 97.5931 104.7117 97.9152 98.6962 119.1233 104.0837 110.2027 106.3972 119.2137 92.9965 96.1901 110.2409 104.782 137.2998 115.9929 83.3224 105.5101 100.9003 98.2001 87.6349 122.3381 122.0388 119.1062 95.2239 106.272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 10 8 10 16 18 18 21 14 8 5 33 5 30 21 36 5 18 10 16 10 8 10 16 18 18 21 14 8 5 33 5 30 21 36 5 18 7 11 12 13 17 19 20 23 25 31 32 34 35 38 43 44 47 48 49 7 11 12 13 17 19 20 23 25 31 32 34 35 38 43 44 47 48 36 24 21 16 45 27 42 39 24 30 30 45 33 36 42 42 42 45 33 36 24 21 16 45 27 42 39 24 30 30 45 33 36 42 42 42 45 4 1 1 1 1 3 2 1 5 1 7 8 6 10 1 6 7 1 6 4 1 1 1 1 3 2 1 5 1 7 8 6 10 1 6 7 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 -2 172.6766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7282 176.6453 174.8465 171.2234 180.3183 182.8949 169.7163 175.0616 176.0452 173.6036 170.4578 178.731 174.5718 173.352 167.6424 169.7494 170.1259 186.3707 182.9204 178.8912 182.2332 189.452 185.1551 187.5246 171.8586 174.8805 181.5174 172.1238 174.9236 177.0908 183.3689 168.2095 185.3245 179.4544 185.9996 176.3633 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2 2 2 3 3 3 4 4 4 1 1 1 35 35 35 47 47 47 1 1 32 32 47 47 1 1 1 32 32 32 35 35 35 9 9 9 31 31 31 9 9 9 12 12 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 13 13 13 17 17 17 7 7 7 13 13 13 20 20 48 48 19 19 19 48 48 48 19 19 19 20 20 20 12 12 22 22 43 43 12 12 12 22 22 22 23 23 23 11 25 24 24 24 26 26 26 31 31 31 32 32 32 35 35 35 49 49 49 7 7 7 37 37 37 38 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 26 26 26 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 36 36 5 5 5 5 5 5 5 5 5 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 21 21 21 21 21 21 30 30 30 30 30 30 16 16 16 16 24 24 24 24 33 33 33 33 24 24 24 24 36 36 36 36 36 36 45 45 45 45 45 45 27 27 27 27 42 42 42 42 42 42 45 45 45 45 45 45 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 26 26 30 30 30 36 36 36 36 36 36 36 36 36 45 45 45 45 45 45 42 42 42 42 42 42 42 42 32 35 47 32 35 47 32 35 47 26 31 38 26 31 38 26 31 38 34 49 34 49 34 49 20 43 44 20 43 44 20 43 44 22 23 43 22 23 43 26 32 38 26 32 38 7 17 7 17 25 26 25 26 34 35 34 35 11 26 11 26 37 38 44 37 38 44 34 46 48 34 46 48 28 29 28 29 43 44 47 43 44 47 17 34 46 17 34 46 40 41 40 41 40 41 20 44 47 20 44 47 20 44 47 30 30 31 32 38 7 37 44 7 37 44 7 37 44 17 46 48 17 46 48 20 43 47 20 43 47 20 43 152.7035 -77.4588 49.3035 32.1339 161.9716 -71.2661 -87.3694 42.4683 169.2306 92.7771 -46.9323 -153.666 -40.7464 179.5442 72.8106 -150.9955 69.2951 -37.4385 136.5166 -123.4455 -92.965 7.0729 6.5471 106.585 -94.1828 43.2675 150.0184 151.1999 -71.3499 35.401 40.4103 177.8606 -75.3885 108.5712 -8.2348 -119.2957 -140.0499 103.1441 -7.9168 -47.2055 63.4228 163.7247 -156.771 -46.1427 54.1593 -24.7765 -132.9234 88.0533 -20.0936 145.3211 36.09 33.9247 -75.3064 139.4284 34.0317 26.2459 -79.1508 -65.4806 42.5926 -178.4402 -70.3671 126.1865 7.2695 -90.1947 -128.1782 112.9048 15.4406 -94.3216 144.1162 -1.799 15.2393 -106.3229 107.7619 19.979 -84.5646 124.0412 19.4976 -75.7588 118.4126 22.5676 -176.1111 18.0603 -77.7847 -115.1826 -28.8157 91.7999 -8.5412 77.8257 -161.5586 -48.6806 -155.5643 -172.2435 80.8728 58.1404 -48.7433 142.2883 -44.6425 55.3791 -86.6552 86.4141 -173.5643 34.4777 -152.4531 -52.4315 35.5209 -74.9847 141.0006 25.855 -74.3073 22.4945 -106.9934 132.4291 -179.7331 50.7789 -69.7985 -73.576 156.9361 36.3586 80.4878 -153.936 -41.3332 -19.2115 106.3646 -141.0326 -17.0289 167.0223 65.614 129.2402 -46.7085 -148.1168 -121.6968 62.3545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0594549574 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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3.974666 3.837659 3.869320 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2,-.1616,-1.5626;-1.6228,1.0804,-2.1352;-2.3824,-.8154,-1.0821;-.6531,-.9657,-2.6037;-.2142,.0134,-.5418;.1837,-2.5777,-2.4165;2.5544,.0599,2.4917;-2.8219,-1.9436,2.2268;-3.3466,-2.3213,1.5098;3.4109,-1.4086,-.0005;2.7471,-2.2034,.0854;-3.0228,-.9821,2.2059;3.4279,-.8775,.8823;.6688,-3.4181,-2.3409;-.0072,-4.1029,-2.4205;3.4233,.1379,2.0359;3.3721,.9916,1.5549;.717,3.5809,.1147;.6255,3.3247,-.8266;.1345,2.968,.6062;-3.2825,.7984,2.1057;-3.8196,1.1975,2.8016;-3.7914,.9079,1.2681;1.7718,-3.3391,.1705;1.383,-3.424,-.732;1.0369,-2.9835,.7169;.6427,2.7099,-2.5819;-.1831,2.1989,-2.5396;1.3329,2.0351,-2.479;-.179,-1.9041,1.4581;-1.12,-2.0131,1.7277;-.2118,-1.2901,.691;2.3354,.4722,-1.4266;2.6771,1.1957,-.8566;1.4038,.3359,-1.1276;.8987,-.0285,3.0933;.7483,-.193,4.0324;.5074,-.7971,2.609;-4.4758,.8679,-.3533;-3.7828,.308,-.746;-4.3706,1.727,-.7816;-.7219,1.7002,1.5869;-1.6485,1.4638,1.8093;-.1649,1.1924,2.212;3.1456,2.3976,.4305;3.8504,3.0308,.2473;-.4552,.6915,.1296;2.2978,2.907,.391;3.0133,-.7464,-.6636; 0.2284161 0.1857155 0.1764931 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= 615 615 615 615 615 MxSgAt= 49 MxSgA2= 49. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 6.49D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 613 614 614 615 MxSgAt= 49 MxSgA2= 49. 1 -8.16468101e-01 4.18202918e-01 3.29624655e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 5 9 9 9 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.005708909 0.002465455 0.004993067 0.007637248 0.002752581 0.004444816 -0.000923939 0.005068716 -0.008106345 -0.001092347 -0.010043034 -0.001081099 -0.003346731 -0.000338877 0.001341965 0.004865543 0.001665822 0.002862126 0.000173827 0.001644214 -0.001001209 -0.002863391 0.000406570 -0.001095203 0.001730056 -0.001587871 -0.002504366 -0.000951636 -0.000556454 0.000654610 0.000133805 -0.000384986 0.002406421 0.001677685 0.001864278 0.001856614 0.000332666 -0.002135941 -0.001569505 -0.001852484 -0.002408818 0.000391916 -0.000433411 0.001217671 -0.003299181 -0.001843745 0.000361870 0.001617877 0.002449949 -0.000307168 0.001317882 0.000737257 0.001587678 0.002404943 0.001869158 -0.001332867 -0.000332103 -0.001395667 0.001542041 -0.003159314 -0.001510611 -0.000788543 0.000484163 -0.000208785 0.002777035 0.000054277 0.000986481 0.000294304 -0.000571385 -0.001862608 -0.001036199 -0.001788415 0.000257859 -0.000941920 -0.000407386 0.000109584 0.002062014 -0.000562927 0.001792677 0.001730705 0.002785978 0.000199944 0.000844710 -0.005899465 -0.002912168 -0.003303862 0.000702568 -0.002507703 0.000044273 -0.000628506 -0.000297748 -0.000162776 0.000652662 0.003826340 -0.001231949 0.000949424 0.002132796 -0.001964254 0.001144470 -0.000347231 0.000500240 0.001004311 0.001876902 0.001627393 -0.002977586 0.000700096 -0.000167564 0.002025386 -0.001704046 0.002303351 0.000126266 0.000252078 -0.000784347 -0.001906409 -0.000077137 0.001914484 -0.001614161 -0.002228155 -0.005097409 0.000187720 0.003167972 0.000335089 0.001667503 0.001725287 -0.000173299 0.002262955 -0.000116806 0.000588549 -0.001111222 -0.002156982 -0.000005647 0.000210178 -0.002489006 -0.000393627 -0.001224332 0.000210909 -0.000686307 0.002859149 0.001184131 -0.000286570 -0.000844394 0.000403323 0.000395740 0.000511717 -0.001602324 0.000125507 -0.000236451 0.010043034 0.002267498 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1471.94483748493 -1471.94484209055 -0.000004605620 -1471.94484201562 0.000000074931 -1471.94484218202 -0.000000166400 -1471.94484218255 -0.000000000533 -1471.94484218284 -0.000000000286 -1471.94484218 6 1.467077467855e+03 -7.744289953917e+03 2.675087582176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT92436.300S Fri Jul 19 05:01:27 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.000243 -0.452950 -0.456895 -0.455198 -1.017770 0.317482 0.392739 -0.674204 0.300685 -0.694782 0.520109 0.374474 0.454023 -0.605885 0.299730 -0.698854 0.362060 -0.768816 0.388980 0.372987 -0.778135 0.346298 0.449018 -0.747625 0.397906 0.359871 -0.599833 0.303786 0.300980 -0.850308 0.480976 0.398775 -0.731733 0.385239 0.409118 -0.774712 0.351226 0.426784 -0.632840 0.322391 0.308547 -0.804722 0.425928 0.373144 -0.798873 0.341868 0.487083 0.436127 0.455557 -0.00000 -24.64674 -24.64478 -24.64428 -19.17000 -19.13298 -19.13234 -19.13180 -19.13111 -19.12954 -19.12529 -19.12514 -19.12498 -19.12489 -19.12407 -19.12064 -19.12023 -19.11550 -19.11272 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2.27384 2.28474 2.29680 2.30099 2.30766 2.31226 2.32878 2.33323 2.34993 2.37220 2.38340 2.38921 2.40328 2.42387 2.43681 2.44944 2.46356 2.48392 2.50017 2.50478 2.53348 2.57280 2.58642 2.59197 2.60581 2.62419 2.62723 2.64531 2.69362 2.70415 2.70792 2.71276 2.72258 2.72680 2.73282 2.73725 2.74139 2.76789 2.77362 2.78946 2.79433 2.80325 2.81982 2.82673 2.83459 2.84423 2.86626 2.88364 2.92586 2.94575 2.95586 3.01563 3.06730 3.07739 3.08140 3.08955 3.08999 3.10206 3.10377 3.10760 3.11272 3.11877 3.11989 3.12817 3.13506 3.13881 3.14095 3.14748 3.15059 3.15415 3.15639 3.15725 3.16490 3.17086 3.17293 3.18202 3.19483 3.20549 3.21435 3.23085 3.24463 3.27577 3.30397 3.30437 3.31039 3.31650 3.32219 3.32727 3.33093 3.34130 3.34918 3.35153 3.35629 3.36498 3.37363 3.39628 3.51452 3.57303 3.67786 3.69080 3.70027 3.70387 3.71438 3.71966 3.72694 3.73365 3.74661 3.76793 3.77751 3.78899 3.79487 3.80474 3.80850 3.81990 3.84110 3.84701 3.86679 3.88549 3.89537 3.90548 3.90763 3.91415 3.91802 3.92530 3.93484 3.93948 3.94385 3.94558 3.95350 3.95580 3.95699 3.96405 3.97447 3.98113 4.01130 4.03287 4.10361 4.20882 4.23787 4.40258 4.65187 4.66992 4.98566 4.99993 5.01205 5.01901 5.02729 5.03095 5.04644 5.06135 5.06663 5.07961 5.09938 5.10421 5.17818 5.20657 5.25770 5.37808 5.38820 5.39338 5.41048 5.41399 5.41588 5.43891 5.45845 5.46603 5.47804 5.48216 5.50803 5.52860 5.53925 5.63345 5.64711 5.65449 5.66555 5.67038 5.67954 5.68210 5.68800 5.69283 5.70096 5.71025 5.74495 5.75686 5.77454 5.78631 5.79686 6.35984 6.38302 6.41570 6.44364 6.45754 6.48688 6.59374 6.64822 6.69058 14.59527 49.88311 49.88811 49.89031 49.90451 49.90878 49.91951 49.92724 49.94146 49.94564 49.94654 49.95403 49.97325 49.98107 49.99482 50.01168 66.84689 66.86495 66.87941 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.936817 -0.449758 -0.420461 -0.446759 -0.895802 0.343172 0.394355 -0.690246 0.300446 -0.668779 0.505324 0.382263 0.461498 -0.687833 0.321769 -0.718939 0.380150 -0.773327 0.385261 0.384240 -0.762652 0.345508 0.432476 -0.743831 0.411837 0.365477 -0.636698 0.288933 0.330492 -0.845458 0.466359 0.394414 -0.752786 0.391848 0.399369 -0.765351 0.353317 0.414316 -0.655123 0.321475 0.313459 -0.816159 0.426346 0.380061 -0.792301 0.350325 0.458192 0.421576 0.461188 -0.00000 -1.00069504e+00 1.17479873e-01 3.08481967e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5435 0.2986 7.8408 8.2485 -119.9092 -139.8270 -131.5498 8.1370 -8.4052 11.3499 10.5195 -9.3983 -1.1211 8.1370 -8.4052 11.3499 -35.4011 -74.6694 125.7236 -49.0032 106.7316 16.1399 -40.4554 -4.8265 -13.8133 -29.5274 -3975.4614 -3101.9725 -2232.1378 139.6410 -267.4679 221.0667 215.1944 0.3399 130.4217 -905.9898 -1077.1036 -969.6456 48.7139 78.9915 -91.6938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1471.9448422 8.952E-9 7.382E-6 -14.6536728,7.7085872,6.9450856,-1.0120879,-5.1898463,-3.6120964 C01 [X(B1F3H30O15)] -1.4750716 2.8634764 -0.3949315 0.000004824 -0.000007729 -0.000002549 -0.000008368 0.000001140 -0.000006047 0.000002529 0.000002501 -0.000000052 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AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.488,-.6454,-1.0655;2.7879,-.3241,-.5592;1.364,.0204,-2.3295;1.4418,-2.0484,-1.3085;.4434,-.2954,-.154;-.0191,-3.026,-1.8023;-2.8575,.6191,2.1123;-1.251,2.2306,-3.1612;-.7459,1.7904,-3.8562;-2.4852,-2.3153,1.5193;-2.6819,-2.2653,.5002;-.5831,2.7331,-2.6448;-2.7654,-1.4308,1.9675;-.7899,-3.5764,-2.0262;-.8084,-3.5967,-2.9914;-2.9323,-.1221,2.7557;-2.0968,-.0862,3.2692;1.6307,1.2832,3.0277;2.1446,.5116,2.7106;1.2337,1.6759,2.2247;.6399,3.5614,-1.6124;.6734,4.5245,-1.6689;1.499,3.2346,-1.9698;-2.9256,-2.2088,-.9783;-2.1945,-2.7286,-1.3883;-2.7238,-1.278,-1.219;2.9327,-1.0805,2.1599;3.0072,-.8591,1.2164;2.1411,-1.6409,2.2;-1.9984,.3534,-1.2917;-1.7846,.9774,-2.0232;-1.1228,.0613,-.9531;.0604,-2.0309,1.928;-.0595,-1.4593,2.7181;.2345,-1.4014,1.187;-2.5051,1.8575,.9069;-3.1446,2.5653,.7597;-2.4437,1.3554,.0569;2.8709,2.3426,-2.6189;2.47,1.4592,-2.5369;3.5994,2.3423,-1.9849;.268,2.2873,.812;.432,2.8135,-.0006;-.7056,2.2576,.9126;-.4342,-.2053,3.9859;-.2869,-.419,4.9155;.5118,.623,.1931;.296,.4092,3.7235;-1.4741,-2.3265,1.6368; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua-BF3/ CONF19 water EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.488,-.6454,-1.0655;2.7879,-.3241,-.5592;1.364,.0204,-2.3295;1.4418,-2.0484,-1.3085;.4434,-.2954,-.154;-.0191,-3.026,-1.8023;-2.8575,.6191,2.1123;-1.251,2.2306,-3.1612;-.7459,1.7904,-3.8562;-2.4852,-2.3153,1.5193;-2.6819,-2.2653,.5002;-.5831,2.7331,-2.6448;-2.7654,-1.4308,1.9675;-.7899,-3.5764,-2.0262;-.8084,-3.5967,-2.9914;-2.9323,-.1221,2.7557;-2.0968,-.0862,3.2692;1.6307,1.2832,3.0277;2.1446,.5116,2.7106;1.2337,1.6759,2.2247;.6399,3.5614,-1.6124;.6734,4.5245,-1.6689;1.499,3.2346,-1.9698;-2.9256,-2.2088,-.9783;-2.1945,-2.7286,-1.3883;-2.7238,-1.278,-1.219;2.9327,-1.0805,2.1599;3.0072,-.8591,1.2164;2.1411,-1.6409,2.2;-1.9984,.3534,-1.2917;-1.7846,.9774,-2.0232;-1.1228,.0613,-.9531;.0604,-2.0309,1.928;-.0595,-1.4593,2.7181;.2345,-1.4014,1.187;-2.5051,1.8575,.9069;-3.1446,2.5653,.7597;-2.4437,1.3554,.0569;2.8709,2.3426,-2.6189;2.47,1.4592,-2.5369;3.5994,2.3423,-1.9849;.268,2.2873,.812;.432,2.8135,-.0006;-.7056,2.2576,.9126;-.4342,-.2053,3.9859;-.2869,-.419,4.9155;.5118,.623,.1931;.296,.4092,3.7235;-1.4741,-2.3265,1.6368; Optimization 15-agua-BF3/ CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF19/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 1 1 5 5 5 6 7 7 8 8 8 10 10 10 11 12 13 14 14 16 17 18 18 18 19 20 21 21 21 23 24 24 26 27 27 30 30 30 33 33 33 34 36 36 36 39 39 42 42 42 45 45 2 3 4 5 32 35 47 14 16 36 9 12 31 11 13 49 24 21 16 15 25 17 45 19 20 48 27 42 22 23 43 39 25 26 30 28 29 31 32 38 34 35 49 45 37 38 44 40 41 43 44 47 46 48 1.4315 1.434 1.4246 1.4299 1.7941 1.7508 0.9842 0.9732 0.9844 1.7637 0.9654 0.9825 1.7749 1.0391 1.0304 1.0179 1.4994 1.8021 1.5368 0.9656 1.7603 0.9813 1.8144 0.9798 0.978 1.7405 1.8599 1.8173 0.9654 0.9862 1.789 1.7604 0.9864 0.9824 1.7869 0.972 0.9707 0.985 0.9831 1.7381 0.9825 0.9878 1.5896 1.8222 0.9652 0.9891 1.8434 0.9736 0.9657 0.9819 0.9792 1.7923 0.9651 0.9898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 4 1 1 1 32 32 35 9 9 12 11 11 13 6 6 15 7 7 13 19 19 20 12 12 12 22 22 23 11 11 25 24 19 19 28 26 26 26 31 31 32 34 34 35 7 7 7 37 37 38 23 23 40 20 20 20 43 43 44 17 17 17 34 34 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 21 21 21 24 24 24 26 27 27 27 30 30 30 30 30 30 33 33 33 36 36 36 36 36 36 39 39 39 42 42 42 42 42 42 45 45 45 45 45 45 3 4 5 4 5 5 32 35 47 35 47 47 12 31 31 13 49 49 15 25 25 13 17 17 20 48 48 22 23 43 23 43 43 25 26 26 30 28 29 29 31 32 38 32 38 38 35 49 49 37 38 44 38 44 44 40 41 41 43 44 47 44 47 47 34 46 48 46 48 48 106.6239 108.1051 112.5205 107.703 112.6479 109.0321 113.7354 114.887 113.7295 111.2589 91.847 109.1274 104.8254 107.2723 103.2042 109.5092 107.5669 103.2567 104.8956 106.0279 110.9202 107.3272 104.4663 101.9484 105.2675 97.8209 102.6217 116.6515 103.3714 104.187 106.2131 118.2836 106.8127 105.6373 104.119 104.191 163.4242 97.1743 97.8373 103.5349 134.1711 94.3748 112.9977 104.5212 105.4603 97.5931 104.7117 97.9152 98.6962 119.1233 104.0837 110.2027 106.3972 119.2137 92.9965 96.1901 110.2409 104.782 137.2998 115.9929 83.3224 105.5101 100.9003 98.2001 87.6349 122.3381 122.0388 119.1062 95.2239 106.272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 16 10 8 10 16 18 18 21 14 8 5 33 5 30 21 36 5 18 10 16 10 8 10 16 18 18 21 14 8 5 33 5 30 21 36 5 18 10 7 11 12 13 17 19 20 23 25 31 32 34 35 38 43 44 47 48 49 7 11 12 13 17 19 20 23 25 31 32 34 35 38 43 44 47 48 49 36 24 21 16 45 27 42 39 24 30 30 45 33 36 42 42 42 45 33 36 24 21 16 45 27 42 39 24 30 30 45 33 36 42 42 42 45 33 4 1 1 1 1 3 2 1 5 1 7 8 6 10 1 6 7 1 6 4 1 1 1 1 3 2 1 5 1 7 8 6 10 1 6 7 1 6 -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 -2 172.6766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7282 176.6453 174.8465 171.2234 180.3183 182.8949 169.7163 175.0616 176.0452 173.6036 170.4578 178.731 174.5718 173.352 167.6424 169.7494 170.1259 186.3707 182.9204 178.8912 182.2332 189.452 185.1551 187.5246 171.8586 174.8805 181.5174 172.1238 174.9236 177.0908 183.3689 168.2095 185.3245 179.4544 185.9996 176.3633 169.4828 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2 2 2 3 3 3 4 4 4 1 1 1 35 35 35 47 47 47 1 1 32 32 47 47 1 1 1 32 32 32 35 35 35 9 9 9 31 31 31 9 9 9 12 12 12 11 11 49 49 13 13 49 49 11 11 13 13 6 6 15 15 13 13 13 17 17 17 7 7 7 13 13 13 20 20 48 48 19 19 19 48 48 48 19 19 19 20 20 20 12 12 22 22 43 43 12 12 12 22 22 22 23 23 23 11 25 24 24 24 26 26 26 31 31 31 32 32 32 35 35 35 49 49 49 7 7 7 37 37 37 38 38 38 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 24 24 26 26 26 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 5 5 5 5 5 5 5 5 5 30 30 30 30 30 30 30 30 30 33 33 33 33 33 33 42 42 42 42 42 42 42 42 42 21 21 21 21 21 21 30 30 30 30 30 30 16 16 16 16 24 24 24 24 33 33 33 33 24 24 24 24 36 36 36 36 36 36 45 45 45 45 45 45 27 27 27 27 42 42 42 42 42 42 45 45 45 45 45 45 39 39 39 39 39 39 42 42 42 42 42 42 42 42 42 26 26 30 30 30 36 36 36 36 36 36 36 36 36 45 45 45 45 45 45 42 42 42 42 42 42 42 42 42 32 35 47 32 35 47 32 35 47 26 31 38 26 31 38 26 31 38 34 49 34 49 34 49 20 43 44 20 43 44 20 43 44 22 23 43 22 23 43 26 32 38 26 32 38 7 17 7 17 25 26 25 26 34 35 34 35 11 26 11 26 37 38 44 37 38 44 34 46 48 34 46 48 28 29 28 29 43 44 47 43 44 47 17 34 46 17 34 46 40 41 40 41 40 41 20 44 47 20 44 47 20 44 47 30 30 31 32 38 7 37 44 7 37 44 7 37 44 17 46 48 17 46 48 20 43 47 20 43 47 20 43 47 152.7035 -77.4588 49.3035 32.1339 161.9716 -71.2661 -87.3694 42.4683 169.2306 92.7771 -46.9323 -153.666 -40.7464 179.5442 72.8106 -150.9955 69.2951 -37.4385 136.5166 -123.4455 -92.965 7.0729 6.5471 106.585 -94.1828 43.2675 150.0184 151.1999 -71.3499 35.401 40.4103 177.8606 -75.3885 108.5712 -8.2348 -119.2957 -140.0499 103.1441 -7.9168 -47.2055 63.4228 163.7247 -156.771 -46.1427 54.1593 -24.7765 -132.9234 88.0533 -20.0936 145.3211 36.09 33.9247 -75.3064 139.4284 34.0317 26.2459 -79.1508 -65.4806 42.5926 -178.4402 -70.3671 126.1865 7.2695 -90.1947 -128.1782 112.9048 15.4406 -94.3216 144.1162 -1.799 15.2393 -106.3229 107.7619 19.979 -84.5646 124.0412 19.4976 -75.7588 118.4126 22.5676 -176.1111 18.0603 -77.7847 -115.1826 -28.8157 91.7999 -8.5412 77.8257 -161.5586 -48.6806 -155.5643 -172.2435 80.8728 58.1404 -48.7433 142.2883 -44.6425 55.3791 -86.6552 86.4141 -173.5643 34.4777 -152.4531 -52.4315 35.5209 -74.9847 141.0006 25.855 -74.3073 22.4945 -106.9934 132.4291 -179.7331 50.7789 -69.7985 -73.576 156.9361 36.3586 80.4878 -153.936 -41.3332 -19.2115 106.3646 -141.0326 -17.0289 167.0223 65.614 129.2402 -46.7085 -148.1168 -121.6968 62.3545 -39.0538 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00048 0.00057 0.00100 0.00115 0.00121 0.00136 0.00181 0.00188 0.00206 0.00233 0.00240 0.00263 0.00285 0.00312 0.00329 0.00356 0.00376 0.00416 0.00432 0.00447 0.00489 0.00521 0.00547 0.00576 0.00610 0.00611 0.00657 0.00678 0.00682 0.00716 0.00737 0.00773 0.00789 0.00807 0.00819 0.00843 0.00894 0.00924 0.00944 0.00979 0.01019 0.01058 0.01108 0.01124 0.01146 0.01168 0.01234 0.01255 0.01305 0.01325 0.01342 0.01364 0.01404 0.01425 0.01454 0.01509 0.01529 0.01551 0.01618 0.01646 0.01686 0.01751 0.01804 0.01857 0.01917 0.01963 0.02037 0.02064 0.02078 0.02236 0.02435 0.02669 0.02766 0.02800 0.02962 0.03100 0.03538 0.03663 0.03729 0.03771 0.03833 0.03997 0.04139 0.04202 0.04566 0.04696 0.04751 0.05044 0.05187 0.05413 0.05486 0.05691 0.06311 0.06860 0.07778 0.08130 0.08205 0.09056 0.09420 0.16480 0.17557 0.19098 0.21190 0.25236 0.26273 0.26827 0.27434 0.30008 0.31717 0.33721 0.35549 0.36835 0.38122 0.39185 0.39972 0.40552 0.41873 0.43050 0.43162 0.44159 0.44704 0.45105 0.45291 0.45593 0.45795 0.46296 0.47940 0.48075 0.48376 0.49039 0.49676 0.51052 0.52510 0.52551 0.52582 0.52685 0.52721 0.52775 0.56448 0.58719 Angle between quadratic step and forces= 72.06 degrees. 1 2 3 0.00147709 0.00000502 0.00000000 0.00000361 0.00000138 0.00000138 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.70518 2.70981 2.69219 2.70208 3.39039 3.30847 1.85988 1.83913 1.86017 3.33300 1.82441 1.85664 3.35411 1.96363 1.94709 1.92363 2.83355 3.40551 2.90417 1.82472 3.32649 1.85436 3.42879 1.85157 1.84825 3.28913 3.51463 3.43412 1.82436 1.86365 3.38070 3.32663 1.86401 1.85640 3.37668 1.83684 1.83444 1.86130 1.85784 3.28458 1.85666 1.86659 3.00390 3.44347 1.82399 1.86917 3.48361 1.83984 1.82489 1.85545 1.85046 3.38694 1.82373 1.87052 1.86094 1.88679 1.96385 1.87977 1.96608 1.90297 1.98506 2.00516 1.98495 1.94183 1.60303 1.90463 1.82955 1.87226 1.80125 1.91130 1.87740 1.80217 1.83077 1.85054 1.93592 1.87321 1.82328 1.77934 1.83726 1.70730 1.79109 2.03595 1.80417 1.81841 1.85377 2.06444 1.86423 1.84372 1.81722 1.81848 2.85229 1.69601 1.70758 1.80702 2.34173 1.64715 1.97218 1.82424 1.84063 1.70332 1.82756 1.70894 1.72257 2.07909 1.81660 1.92340 1.85698 2.08067 1.62310 1.67883 1.92407 1.82879 2.39633 2.02446 1.45425 1.84150 1.76104 1.71392 1.52952 2.13520 2.12998 2.07880 1.66197 1.85480 3.01378 3.11940 3.08304 3.05165 2.98841 3.14715 3.19212 2.96211 3.05540 3.07257 3.02995 2.97505 3.11945 3.04685 3.02556 2.92591 2.96269 2.96926 3.25278 3.19256 3.12224 3.18057 3.30656 3.23157 3.27292 2.99950 3.05224 3.16808 3.00413 3.05299 3.09082 3.20039 2.93581 3.23452 3.13207 3.24631 3.07812 2.95803 2.66518 -1.35191 0.86051 0.56084 2.82694 -1.24383 -1.52488 0.74121 2.95363 1.61927 -0.81912 -2.68198 -0.71116 3.13364 1.27078 -2.63537 1.20943 -0.65343 2.38266 -2.15453 -1.62254 0.12344 0.11427 1.86026 -1.64380 0.75516 2.61831 2.63894 -1.24529 0.61786 0.70529 3.10425 -1.31578 1.89493 -0.14372 -2.08210 -2.44433 1.80020 -0.13817 -0.82389 1.10694 2.85754 -2.73617 -0.80534 0.94526 -0.43243 -2.31995 1.53682 -0.35070 2.53633 0.62989 0.59210 -1.31435 2.43349 0.59397 0.45808 -1.38144 -1.14285 0.74338 -3.11437 -1.22814 2.20237 0.12688 -1.57419 -2.23713 1.97056 0.26949 -1.64622 2.51530 -0.03140 0.26598 -1.85569 1.88080 0.34870 -1.47593 2.16493 0.34030 -1.32224 2.06669 0.39388 -3.07372 0.31521 -1.35760 -2.01032 -0.50293 1.60221 -0.14907 1.35831 -2.81973 -0.84964 -2.71511 -3.00622 1.41150 1.01474 -0.85073 2.48340 -0.77916 0.96655 -1.51242 1.50821 -3.02927 0.60175 -2.66081 -0.91510 0.61996 -1.30873 2.46092 0.45125 -1.29691 0.39260 -1.86739 2.31132 -3.13694 0.88626 -1.21821 -1.28414 2.73905 0.63458 1.40478 -2.68669 -0.72140 -0.33530 1.85641 -2.46148 -0.29721 2.91509 1.14518 2.25567 -0.81522 -2.58513 -2.12401 1.08829 -0.68162 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 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0.00015 -0.00000 -0.00008 -0.00032 0.00035 0.00108 -0.00001 0.00000 0.00043 -0.00012 -0.00002 0.00015 -0.00180 -0.00001 0.00000 0.00002 0.00005 -0.00041 -0.00004 -0.00002 -0.00003 0.00094 0.00000 0.00003 0.00010 0.00001 -0.00000 -0.00003 0.00000 0.00151 -0.00001 0.00001 0.00003 0.00006 -0.00006 0.00000 0.00003 -0.00006 0.00049 -0.00064 0.00017 -0.00111 0.00040 0.00092 -0.00007 -0.00074 -0.00049 0.00001 -0.00001 -0.00012 0.00003 -0.00064 0.00090 0.00030 -0.00007 0.00014 0.00005 0.00025 0.00122 -0.00021 -0.00041 0.00114 0.00004 0.00006 -0.00081 0.00002 -0.00061 0.00000 0.00124 -0.00026 -0.00072 -0.00002 -0.00315 0.00012 0.00212 -0.00010 0.00137 -0.00029 0.00001 0.00010 0.00009 -0.00155 -0.00077 0.00140 0.00001 0.00078 0.00009 0.00001 0.00098 0.00002 0.00233 -0.00160 -0.00199 -0.00004 -0.00056 -0.00032 -0.00076 0.00143 -0.00037 -0.00046 -0.00075 0.00002 0.00027 -0.00004 -0.00014 -0.00010 -0.00012 0.00016 0.00098 0.00006 -0.00068 -0.00066 0.00037 -0.00032 -0.00015 -0.00053 -0.00003 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-0.91614 0.61314 -1.31535 2.46609 0.45813 -1.29009 0.39158 -1.86590 2.31177 -3.13810 0.88761 -1.21791 -1.28531 2.74040 0.63487 1.40501 -2.68531 -0.72082 -0.33519 1.85768 -2.46102 -0.29644 2.91288 1.14367 2.25690 -0.81696 -2.58618 -2.12255 1.08677 -0.68244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.009508 0.001480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.920399e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2130.2231204889 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0592794186 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.431518 0.000000 1.433968 2.297834 0.000000 1.424646 2.312228 2.308311 0.000000 1.429879 2.379449 2.383255 2.324380 0.000000 2.912322 4.089575 3.386965 1.825897 3.222862 0.000000 5.530052 6.316490 6.157065 6.107570 4.107164 6.055371 0.000000 4.490620 5.441510 3.523504 5.384594 4.277287 5.567447 5.743552 0.000000 4.325656 5.275318 3.148851 5.100294 4.412642 5.286258 6.438567 0.965434 0.000000 5.025504 6.007497 5.923180 4.846528 3.931429 4.197489 3.016792 6.640422 6.984095 0.000000 4.739622 5.899974 5.440672 4.508192 3.751832 3.601425 3.309085 5.972190 6.259042 1.039108 0.000000 4.265826 5.005935 3.353933 5.361713 4.053292 5.847615 5.680876 0.982492 1.543621 6.814904 6.267377 0.000000 5.282741 6.200641 6.133662 5.367882 4.010758 4.929248 2.057152 6.481039 6.954939 1.030356 1.690114 6.585906 0.000000 3.834424 5.052718 4.203373 2.798298 3.973837 0.973227 6.245461 5.934906 5.670436 4.127351 3.417832 6.343130 4.945318 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6.622965 5.896021 2.783050 3.176727 7.355847 7.031950 1.802119 7.023840 7.291356 7.432181 6.738650 6.680176 5.263306 5.500285 4.316404 0.000000 5.268359 5.404814 4.604387 6.627484 5.057625 7.583395 6.482110 3.345502 3.778143 8.180703 7.878171 2.395924 7.779168 8.239826 8.360587 7.360007 7.301918 5.786263 6.119461 4.856873 0.965410 0.000000 3.983938 4.039206 3.237025 5.324473 4.107576 6.444178 6.518012 3.160713 3.268611 7.671258 7.336912 2.245495 7.446740 7.185542 7.282445 7.296206 7.169726 5.366609 5.453192 4.482666 0.986200 1.560856 0.000000 4.683159 6.030908 5.019535 4.382854 3.961146 3.129618 4.189688 5.222833 5.387712 2.538293 1.499447 5.717225 3.050997 2.744128 3.234522 4.277454 4.820036 7.000155 6.834807 6.530688 6.812484 7.665997 7.084544 0.000000 4.243201 5.594014 4.594068 3.700235 3.795053 2.234249 4.888936 5.350461 5.348876 2.951168 2.004659 5.831403 3.643061 1.760302 2.290176 4.950866 5.355738 7.087195 6.791687 6.648786 6.902750 7.804593 7.038439 0.986393 0.000000 4.261772 5.632360 4.430423 4.237165 3.482881 3.272722 3.835961 4.272212 4.503583 2.937809 1.982933 4.764884 3.190441 3.110385 3.490977 4.144577 4.685799 6.599668 6.507252 6.020472 5.906664 6.738883 6.225670 0.982365 1.553423 0.000000 3.560906 2.826115 4.881372 3.897412 3.488195 5.310128 6.034745 7.535381 7.613699 5.593640 5.973536 7.070315 5.712077 6.132808 6.845698 5.972568 5.245492 2.834670 1.859865 3.238602 6.405798 7.154079 6.142475 6.741042 6.449395 6.591801 0.000000 2.749697 1.867400 4.005880 3.200018 2.961252 4.792346 6.114183 6.844168 6.843771 5.690211 5.903978 6.379858 5.849240 5.684749 6.305468 6.179811 5.555381 3.124915 2.203510 3.253969 5.757314 6.538747 5.402285 6.468141 6.110428 6.241043 0.972013 0.000000 3.475786 3.124986 4.886709 3.600655 3.199038 4.754273 5.486493 7.432206 7.535661 4.724457 5.151787 7.072791 4.916427 5.495244 6.282937 5.324882 4.638948 3.081552 2.212199 3.438749 6.622029 7.425287 6.447447 6.007947 5.732043 5.957158 0.970744 1.526046 0.000000 3.633664 4.889172 3.534563 4.195675 2.770840 3.949456 3.520883 2.752734 3.195375 3.906455 3.245907 3.081671 3.794033 4.176545 4.461885 4.180927 4.583110 5.717747 5.762584 4.955906 4.165893 4.967812 4.581797 2.742760 3.089742 1.786864 6.187555 5.728601 5.771004 0.000000 3.776315 4.974429 3.305028 4.480632 3.174561 4.380992 4.287448 1.774921 2.258312 4.886876 4.205721 2.216371 4.763150 4.661260 4.776343 5.036270 5.407208 6.104873 6.169573 5.257647 3.567046 4.330037 3.984938 3.541997 3.782307 2.572110 6.632245 6.068713 6.332601 0.984958 0.000000 2.707138 3.949381 2.842606 3.339871 1.794117 3.386867 3.566110 3.098093 3.400016 3.690069 3.155328 3.208018 3.668032 3.807355 4.199420 4.130712 4.335641 4.992178 4.929597 4.273016 3.973958 4.864061 4.239977 2.898975 3.020207 2.104146 5.238538 4.755131 4.846925 0.983127 1.556367 0.000000 3.594285 4.066786 4.902381 3.519043 2.737416 3.861503 3.946014 6.766145 6.979243 2.593796 3.100634 6.634751 2.889015 4.329811 5.235174 3.644801 3.199071 3.828695 3.379435 3.899391 6.644098 7.502502 6.707311 4.170634 4.070516 4.268687 3.034385 3.250131 2.134350 4.504453 5.297731 3.752084 0.000000 4.168053 4.487424 5.449175 4.337544 3.139485 4.784278 3.537777 7.042829 7.365678 2.837897 3.527869 6.827181 2.808150 5.246309 6.142267 3.168959 2.517881 3.236398 2.956759 3.427144 6.667048 7.455817 6.814533 4.736998 4.799126 4.757241 3.067317 3.466984 2.268024 4.808708 5.602958 4.113437 0.982502 0.000000 2.686400 3.275644 3.957647 2.846742 1.750769 3.411646 3.807792 5.857082 6.048383 2.888254 3.118263 5.696033 3.099839 4.013090 4.833861 3.758400 3.391152 3.541874 3.103089 3.397804 5.712280 6.592843 5.749505 3.914904 3.780691 3.815110 2.886202 2.825433 2.172255 3.769490 4.476694 2.926065 0.987759 1.560094 0.000000 5.108756 5.909712 5.368291 5.978443 3.801820 6.112900 1.763750 4.273346 5.078076 4.217460 4.146575 4.132232 3.464922 6.408776 6.915479 2.742151 3.086266 4.683236 5.165653 3.968418 4.375104 4.883747 5.119091 4.501647 5.137754 3.794483 6.306475 6.153140 5.957986 2.711637 3.143068 2.931921 4.769054 4.501372 4.266595 0.000000 5.924585 6.729264 6.028815 6.826313 4.678885 6.898852 2.387371 4.367053 5.259394 4.983093 4.859622 4.263825 4.191849 7.143283 7.582797 3.354291 3.798143 5.439821 5.999923 4.701829 4.576259 4.930954 5.427885 5.085235 5.791514 4.343113 7.224019 7.055497 6.906876 3.227158 3.480681 3.645645 5.723801 5.436038 5.228309 0.965216 0.000000 4.552037 5.529012 4.687777 5.342948 3.332381 5.341461 2.222211 3.541867 4.287718 3.951421 3.655502 3.557965 3.393676 5.603323 6.040672 3.115337 3.537981 5.043012 5.367133 4.280846 4.142696 4.768484 4.815000 3.742570 4.339309 2.939522 6.265955 5.996738 5.881388 1.738126 2.214486 2.106943 4.608516 4.548486 4.006183 0.989124 1.564938 0.000000 3.640508 3.370521 2.783366 4.799992 4.350570 6.151497 7.626930 4.158969 3.862269 8.216291 7.861016 3.476081 8.187891 6.984803 6.996504 8.284807 8.077540 5.877445 5.681822 5.156130 2.734157 3.239198 1.760375 7.550260 7.272518 6.809460 5.878632 4.997876 6.294619 5.424775 4.887975 4.891740 6.906569 7.178075 5.954243 6.447324 6.902978 6.031547 0.000000 2.749267 2.681884 1.826560 3.856030 3.586643 5.181903 7.120692 3.851090 3.491715 7.433219 7.045447 3.309937 7.486746 6.020366 6.042842 7.726394 7.546852 5.630342 5.342294 4.924339 2.936515 3.657567 2.101531 6.707905 6.372916 6.016991 5.359530 4.444156 5.670715 4.768606 4.312494 4.167860 6.158126 6.521574 5.200783 6.063850 6.604187 5.557269 0.973600 0.000000 3.772217 3.130675 3.241462 4.938717 4.502246 6.476568 7.838946 4.992250 4.763158 8.425816 8.176876 4.252176 8.388610 7.368790 7.464138 8.438590 8.120975 5.488533 5.245551 4.874631 3.222283 3.663778 2.282050 8.018835 7.722643 7.326364 5.416643 4.566000 5.958710 5.980913 5.554429 5.344821 6.852797 7.068107 5.949733 6.772189 7.284534 6.454619 0.965690 1.536301 0.000000 3.689723 3.879423 4.026012 4.967155 2.763010 5.928555 3.773931 4.254025 4.802813 5.409588 5.433750 3.587776 4.935686 6.599839 7.088442 4.452525 4.154960 2.788341 3.206162 1.817256 2.763918 3.365165 3.186104 5.798159 6.005359 5.078035 4.501117 4.191299 4.567924 3.647178 3.737223 3.163017 4.464944 4.216356 3.707871 2.807782 3.424292 2.965094 4.306878 4.092684 4.350188 0.000000 3.769973 3.963188 3.754107 5.134966 3.112659 6.127695 4.483387 3.627888 4.159311 6.092921 5.978419 2.833449 5.666641 6.813727 7.181487 5.247220 5.049222 3.598532 3.947411 2.624702 1.788990 2.401923 2.278971 6.119821 6.287976 5.308777 5.107304 4.647652 5.254041 3.691290 3.517811 3.301345 5.227401 5.088172 4.383435 3.219320 3.664956 3.224743 3.609070 3.524285 3.767214 0.981861 0.000000 4.141552 4.586564 4.449677 5.299693 2.995974 5.979843 2.958849 4.110278 4.791875 4.944306 4.953094 3.591137 4.354334 6.533018 7.037441 3.744088 3.603116 3.298728 3.795367 2.412686 3.144219 3.702013 3.758122 5.334100 5.689788 4.595344 5.092782 4.857107 4.995951 3.186939 3.379652 2.911810 4.473193 4.182444 3.787815 1.843446 2.463087 2.137123 5.026967 4.756226 5.190006 0.979221 1.561130 0.000000 5.422708 5.572682 6.570315 5.911657 4.232904 6.452260 3.172164 7.594942 8.098151 3.839632 4.631033 7.254176 3.318137 6.901950 7.766927 2.785801 1.814436 2.719924 2.964907 3.069659 6.832537 7.454928 7.144344 5.904595 6.192594 5.786513 3.928931 4.465558 3.447114 5.532882 6.271534 4.993927 2.795100 1.822204 3.116368 4.245505 5.042953 4.680956 7.812782 7.331651 7.642773 4.096397 5.075058 3.947811 0.000000 6.242885 6.279781 7.443635 6.661939 5.123295 7.210829 3.942524 8.554708 9.057321 4.467960 5.351655 8.196386 3.982086 7.642616 8.537505 3.427945 2.469189 3.184074 3.411669 3.733723 7.701658 8.289429 7.996579 6.700929 6.979340 6.656399 4.289106 4.972711 3.842119 6.485008 7.234509 5.947223 3.412332 2.441851 3.890809 5.115806 5.860298 5.604112 8.623481 8.164944 8.387105 4.946778 5.927350 4.833470 0.965076 0.000000 2.036137 2.577526 2.729960 3.202525 0.984204 4.192695 3.877646 4.116239 4.397915 4.401617 4.317060 3.701975 4.255221 4.924965 5.448877 4.357064 4.095151 3.118151 3.002650 2.399426 3.451100 4.326075 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7.667450 6.877989 7.788110 5.000204 5.721290 4.704143 3.331553 3.974666 3.837659 3.869320 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 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0.2284161 0.1857155 0.1764931 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 6.49D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 613 614 614 615 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94484218287 -1471.94484218 1 1.467077438045e+03 -7.744289900225e+03 2.675087558293e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15275 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 4.61D-14 1.00D-09 XBig12= 7.02D+01 9.63D-01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 4.61D-14 1.00D-09 XBig12= 2.83D+00 1.39D-01. 147 vectors produced by pass 2 Test12= 4.61D-14 1.00D-09 XBig12= 3.23D-02 1.49D-02. 147 vectors produced by pass 3 Test12= 4.61D-14 1.00D-09 XBig12= 9.51D-05 7.43D-04. 147 vectors produced by pass 4 Test12= 4.61D-14 1.00D-09 XBig12= 1.90D-07 3.36D-05. 91 vectors produced by pass 5 Test12= 4.61D-14 1.00D-09 XBig12= 2.52D-10 1.09D-06. 9 vectors produced by pass 6 Test12= 4.61D-14 1.00D-09 XBig12= 1.93D-13 4.15D-08. 3 vectors produced by pass 7 Test12= 4.61D-14 1.00D-09 XBig12= 2.16D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 838 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.812 0.305 187.210 0.338 0.850 185.794 174.532 0.377 175.020 -0.461 0.313 172.988 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32257.800S Fri Jul 19 05:36:24 2024 -24.64674 -24.64478 -24.64428 -19.17000 -19.13298 -19.13234 -19.13180 -19.13111 -19.12954 -19.12529 -19.12514 -19.12498 -19.12489 -19.12407 -19.12064 -19.12023 -19.11550 -19.11272 -6.85441 -1.19885 -1.15680 -1.15352 -1.07473 -1.03114 -1.02714 -1.02592 -1.02286 -1.01908 -1.01556 -1.01468 -1.01279 -1.01132 -1.00626 -1.00465 -0.99932 -0.99480 -0.99074 -0.57876 -0.57144 -0.55949 -0.54817 -0.54551 -0.54347 -0.54082 -0.53989 -0.53722 -0.53599 -0.53491 -0.53201 -0.53142 -0.52977 -0.52409 -0.52376 -0.51795 -0.49845 -0.49422 -0.44397 -0.44173 -0.43511 -0.43383 -0.42666 -0.42450 -0.41990 -0.41570 -0.41254 -0.40791 -0.40480 -0.39993 -0.39875 -0.39502 -0.39156 -0.38813 -0.38259 -0.38062 -0.37307 -0.37134 -0.35695 -0.33387 -0.33248 -0.33111 -0.33057 -0.32914 -0.32891 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3.17293 3.18202 3.19483 3.20549 3.21435 3.23085 3.24463 3.27577 3.30397 3.30437 3.31039 3.31650 3.32219 3.32727 3.33093 3.34130 3.34918 3.35153 3.35629 3.36498 3.37363 3.39628 3.51452 3.57304 3.67786 3.69080 3.70027 3.70387 3.71438 3.71966 3.72694 3.73365 3.74661 3.76793 3.77751 3.78899 3.79487 3.80474 3.80850 3.81990 3.84110 3.84701 3.86679 3.88549 3.89537 3.90548 3.90763 3.91415 3.91802 3.92530 3.93484 3.93948 3.94385 3.94558 3.95350 3.95580 3.95699 3.96405 3.97447 3.98113 4.01130 4.03287 4.10361 4.20882 4.23787 4.40258 4.65187 4.66992 4.98566 4.99993 5.01205 5.01901 5.02729 5.03095 5.04644 5.06135 5.06663 5.07961 5.09938 5.10421 5.17818 5.20657 5.25770 5.37808 5.38820 5.39338 5.41048 5.41399 5.41588 5.43891 5.45845 5.46603 5.47804 5.48216 5.50803 5.52860 5.53925 5.63345 5.64711 5.65449 5.66555 5.67038 5.67954 5.68210 5.68800 5.69283 5.70096 5.71025 5.74495 5.75686 5.77454 5.78631 5.79686 6.35984 6.38302 6.41570 6.44364 6.45754 6.48688 6.59374 6.64822 6.69058 14.59527 49.88311 49.88811 49.89031 49.90451 49.90878 49.91951 49.92724 49.94146 49.94564 49.94654 49.95403 49.97325 49.98107 49.99482 50.01168 66.84689 66.86495 66.87941 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.936817 -0.449758 -0.420461 -0.446760 -0.895802 0.343172 0.394355 -0.690245 0.300446 -0.668778 0.505324 0.382263 0.461498 -0.687833 0.321769 -0.718939 0.380150 -0.773327 0.385261 0.384240 -0.762651 0.345508 0.432476 -0.743831 0.411837 0.365477 -0.636698 0.288933 0.330492 -0.845458 0.466359 0.394414 -0.752786 0.391848 0.399369 -0.765351 0.353317 0.414316 -0.655123 0.321475 0.313459 -0.816159 0.426346 0.380061 -0.792301 0.350324 0.458192 0.421576 0.461188 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 8 10 14 16 18 21 24 27 30 33 36 39 42 45 B F F F O O O O O O O O O O O O O O O 0.936817 -0.449758 -0.420461 -0.446760 -0.437610 -0.007536 0.759231 -0.022892 0.055566 -0.003825 0.015333 0.033483 -0.017274 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.5052 34.0860 34.7159 41.9038 44.5823 46.0982 51.7243 52.6067 58.4367 59.8009 67.0997 71.1518 74.5609 77.2201 83.0255 90.4355 100.0974 108.1419 123.1899 141.7519 149.0197 153.1022 155.1962 159.7419 169.5903 173.7123 186.5449 195.0203 196.6233 198.9281 202.1194 206.9913 210.6761 224.2922 236.7328 246.9475 253.1261 257.9310 261.9392 263.1592 267.8221 270.4860 274.8780 277.5968 288.6314 298.3090 311.9206 325.9072 327.4733 356.8048 374.5766 388.5181 394.3647 432.5371 434.2179 467.0483 471.3133 475.9757 485.5267 503.5899 506.7547 511.9564 521.4356 556.2697 580.2729 588.5828 594.8554 607.2772 624.7357 626.0674 650.0405 669.9028 688.0062 696.7702 704.4143 714.7556 718.4726 742.4271 749.4717 769.6283 774.5701 795.8147 800.7594 817.0015 849.9134 865.0986 891.2710 899.4685 920.6213 938.5828 959.5346 1013.7079 1053.1991 1065.2601 1240.4986 1356.1710 1601.8972 1607.8382 1614.7824 1617.6223 1626.3665 1627.6041 1635.7504 1641.1345 1641.8780 1644.4717 1654.7984 1663.6128 1667.5053 1728.6206 1767.4718 2347.0454 2554.7957 2829.7947 3275.8912 3282.4040 3337.6662 3354.5627 3375.2959 3379.6856 3383.7404 3417.2125 3443.3761 3449.2138 3455.9801 3478.9078 3488.0823 3493.2881 3498.0560 3523.6231 3559.3873 3652.1759 3660.7177 3675.3459 3730.4185 3824.7588 3826.9569 3828.2782 3830.1499 3830.4826 3830.9969 6.6394 6.1764 5.8567 6.3430 6.2821 6.6528 7.2022 6.0692 6.5036 6.6726 7.0311 6.4698 6.8914 7.2242 7.7003 6.6256 6.7149 6.6630 6.9647 5.5400 6.6348 6.8180 6.7184 5.6895 6.7325 5.2680 6.7359 4.9542 5.2788 4.5911 5.6547 4.9765 4.9917 4.5219 4.1156 3.1832 2.8198 1.3880 1.4855 1.5167 2.5016 2.1268 2.3096 1.9182 1.7426 1.4716 5.0714 1.2533 4.2016 9.3509 3.8038 1.1125 1.1562 1.0982 1.1056 1.1187 1.0546 1.0474 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF19/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua-BF3/ CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2130.2231204889 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0592794186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431518 0.000000 1.433968 2.297834 0.000000 1.424646 2.312228 2.308311 0.000000 1.429879 2.379449 2.383255 2.324380 0.000000 2.912322 4.089575 3.386965 1.825897 3.222862 0.000000 5.530052 6.316490 6.157065 6.107570 4.107164 6.055371 0.000000 4.490620 5.441510 3.523504 5.384594 4.277287 5.567447 5.743552 0.000000 4.325656 5.275318 3.148851 5.100294 4.412642 5.286258 6.438567 0.965434 0.000000 5.025504 6.007497 5.923180 4.846528 3.931429 4.197489 3.016792 6.640422 6.984095 0.000000 4.739622 5.899974 5.440672 4.508192 3.751832 3.601425 3.309085 5.972190 6.259042 1.039108 0.000000 4.265826 5.005935 3.353933 5.361713 4.053292 5.847615 5.680876 0.982492 1.543621 6.814904 6.267377 0.000000 5.282741 6.200641 6.133662 5.367882 4.010758 4.929248 2.057152 6.481039 6.954939 1.030356 1.690114 6.585906 0.000000 3.834424 5.052718 4.203373 2.798298 3.973837 0.973227 6.245461 5.934906 5.670436 4.127351 3.417832 6.343130 4.945318 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7.667450 6.877989 7.788110 5.000204 5.721290 4.704143 3.331553 3.974666 3.837659 3.869320 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2,-.1616,-1.5626;-1.6228,1.0804,-2.1352;-2.3824,-.8154,-1.0821;-.6531,-.9657,-2.6037;-.2142,.0134,-.5418;.1837,-2.5777,-2.4165;2.5544,.0599,2.4917;-2.8219,-1.9436,2.2268;-3.3466,-2.3213,1.5098;3.4109,-1.4086,-.0005;2.7471,-2.2034,.0854;-3.0228,-.9821,2.2059;3.4279,-.8775,.8823;.6688,-3.4181,-2.3409;-.0072,-4.1029,-2.4205;3.4233,.1379,2.0359;3.3721,.9916,1.5549;.717,3.5809,.1147;.6255,3.3247,-.8266;.1345,2.968,.6062;-3.2825,.7984,2.1057;-3.8196,1.1975,2.8016;-3.7914,.9079,1.2681;1.7718,-3.3391,.1705;1.383,-3.424,-.732;1.0369,-2.9835,.7169;.6427,2.7099,-2.5819;-.1831,2.1989,-2.5396;1.3329,2.0351,-2.479;-.179,-1.9041,1.4581;-1.12,-2.0131,1.7277;-.2118,-1.2901,.691;2.3354,.4722,-1.4266;2.6771,1.1957,-.8566;1.4038,.3359,-1.1276;.8987,-.0285,3.0933;.7483,-.193,4.0324;.5074,-.7971,2.609;-4.4758,.8679,-.3533;-3.7828,.308,-.746;-4.3706,1.727,-.7816;-.7219,1.7002,1.5869;-1.6485,1.4638,1.8093;-.1649,1.1924,2.212;3.1456,2.3976,.4305;3.8504,3.0308,.2473;-.4552,.6915,.1296;2.2978,2.907,.391;3.0133,-.7464,-.6636; 0.2284161 0.1857155 0.1764931 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 6.49D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 613 614 614 615 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94484218278 -1471.94484218 1 1.467077479360e+03 -7.744289910476e+03 2.675087527229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT392.300S Fri Jul 19 05:36:52 2024 -24.64674 -24.64478 -24.64428 -19.17000 -19.13298 -19.13234 -19.13180 -19.13111 -19.12954 -19.12530 -19.12514 -19.12498 -19.12489 -19.12407 -19.12064 -19.12023 -19.11550 -19.11272 -6.85441 -1.19885 -1.15680 -1.15352 -1.07473 -1.03114 -1.02714 -1.02592 -1.02286 -1.01908 -1.01556 -1.01468 -1.01279 -1.01132 -1.00626 -1.00465 -0.99932 -0.99480 -0.99074 -0.57876 -0.57144 -0.55950 -0.54817 -0.54551 -0.54347 -0.54082 -0.53989 -0.53722 -0.53599 -0.53491 -0.53201 -0.53142 -0.52977 -0.52409 -0.52376 -0.51795 -0.49845 -0.49422 -0.44397 -0.44173 -0.43511 -0.43383 -0.42666 -0.42450 -0.41990 -0.41570 -0.41254 -0.40791 -0.40480 -0.39993 -0.39875 -0.39502 -0.39156 -0.38813 -0.38259 -0.38062 -0.37307 -0.37135 -0.35695 -0.33387 -0.33248 -0.33111 -0.33057 -0.32914 -0.32891 -0.32795 -0.32591 -0.32416 -0.32269 -0.32227 -0.32080 -0.31774 -0.31536 -0.00762 0.01534 0.01843 0.02215 0.05149 0.05235 0.05809 0.06174 0.06720 0.08797 0.08933 0.09645 0.09893 0.10322 0.10695 0.11332 0.11857 0.12628 0.12891 0.13425 0.13647 0.14174 0.14358 0.14962 0.15184 0.15323 0.15681 0.15770 0.16762 0.16901 0.17284 0.17699 0.18161 0.18555 0.18909 0.18995 0.19454 0.19653 0.19930 0.20176 0.20416 0.20796 0.21130 0.21670 0.21772 0.22471 0.22866 0.23187 0.23479 0.23870 0.24535 0.24722 0.25021 0.25226 0.25734 0.25831 0.26060 0.26180 0.26923 0.27083 0.27286 0.27473 0.27825 0.28062 0.28194 0.28538 0.28726 0.28919 0.29140 0.29574 0.29805 0.30061 0.30236 0.30531 0.31246 0.31510 0.31813 0.32323 0.32762 0.32903 0.33810 0.33994 0.35145 0.36195 0.36407 0.37247 0.37410 0.37970 0.39236 0.39568 0.41223 0.41858 0.42810 0.43034 0.44407 0.44925 0.45289 0.46122 0.47194 0.47772 0.48764 0.50244 0.50729 0.51219 0.51887 0.52123 0.52399 0.53110 0.53785 0.53856 0.54303 0.54631 0.55497 0.56294 0.56349 0.56986 0.57977 0.58429 0.59033 0.59598 0.60144 0.60695 0.61057 0.61602 0.62309 0.62975 0.64139 0.65243 0.65420 0.65781 0.66573 0.67375 0.67883 0.68409 0.68500 0.68803 0.69499 0.70059 0.72731 0.73026 0.74954 0.76130 0.76872 0.82891 0.95312 0.95709 0.96972 0.97312 0.97425 0.98319 0.98693 0.99590 0.99685 1.00333 1.00640 1.01082 1.01457 1.01638 1.02033 1.02688 1.03183 1.03631 1.04718 1.05140 1.05970 1.06277 1.06652 1.07283 1.07775 1.08579 1.08988 1.09692 1.10135 1.10560 1.11130 1.11346 1.11782 1.11898 1.12866 1.12969 1.14640 1.14816 1.15180 1.16597 1.17856 1.18233 1.19229 1.19677 1.21752 1.22736 1.23015 1.24163 1.24897 1.26339 1.26557 1.27860 1.29049 1.29888 1.30637 1.30841 1.31579 1.32121 1.32992 1.33837 1.34333 1.34745 1.34988 1.36213 1.36499 1.37108 1.37629 1.37782 1.38132 1.39097 1.39502 1.39796 1.41291 1.41819 1.42306 1.42847 1.43283 1.43915 1.44347 1.45499 1.46198 1.46429 1.47242 1.47356 1.47875 1.49551 1.50106 1.50494 1.50733 1.51288 1.52349 1.53290 1.54084 1.54334 1.55511 1.55761 1.57435 1.58473 1.58881 1.59513 1.60409 1.61419 1.62301 1.62654 1.63236 1.64311 1.64995 1.65458 1.66368 1.67652 1.68536 1.69280 1.69891 1.70947 1.71720 1.72624 1.72944 1.73135 1.74472 1.75088 1.76590 1.76982 1.77352 1.79022 1.80133 1.80437 1.82147 1.82368 1.84075 1.84782 1.85785 1.87036 1.90124 1.98111 2.02844 2.03813 2.04076 2.04868 2.04952 2.06370 2.09661 2.13388 2.16896 2.19376 2.21628 2.22742 2.22857 2.26289 2.27384 2.28474 2.29680 2.30099 2.30766 2.31226 2.32878 2.33323 2.34993 2.37220 2.38340 2.38921 2.40328 2.42387 2.43681 2.44944 2.46356 2.48392 2.50017 2.50478 2.53348 2.57280 2.58642 2.59197 2.60581 2.62419 2.62723 2.64531 2.69362 2.70415 2.70792 2.71276 2.72258 2.72680 2.73282 2.73725 2.74139 2.76789 2.77362 2.78946 2.79433 2.80325 2.81982 2.82673 2.83459 2.84423 2.86626 2.88364 2.92586 2.94575 2.95586 3.01563 3.06730 3.07739 3.08140 3.08955 3.08999 3.10206 3.10377 3.10760 3.11272 3.11877 3.11989 3.12817 3.13506 3.13881 3.14095 3.14748 3.15059 3.15415 3.15639 3.15725 3.16490 3.17086 3.17293 3.18202 3.19483 3.20549 3.21435 3.23085 3.24463 3.27577 3.30397 3.30437 3.31039 3.31650 3.32219 3.32727 3.33093 3.34130 3.34918 3.35153 3.35629 3.36498 3.37363 3.39628 3.51452 3.57303 3.67786 3.69080 3.70027 3.70387 3.71438 3.71966 3.72694 3.73365 3.74661 3.76793 3.77751 3.78899 3.79487 3.80474 3.80850 3.81990 3.84110 3.84701 3.86679 3.88549 3.89537 3.90548 3.90763 3.91415 3.91802 3.92530 3.93484 3.93948 3.94385 3.94558 3.95350 3.95580 3.95699 3.96405 3.97447 3.98113 4.01130 4.03287 4.10361 4.20882 4.23787 4.40258 4.65187 4.66992 4.98566 4.99993 5.01205 5.01901 5.02729 5.03095 5.04644 5.06135 5.06663 5.07961 5.09938 5.10421 5.17818 5.20657 5.25770 5.37808 5.38820 5.39338 5.41048 5.41399 5.41588 5.43891 5.45845 5.46603 5.47804 5.48216 5.50803 5.52860 5.53925 5.63345 5.64711 5.65449 5.66555 5.67038 5.67954 5.68210 5.68800 5.69283 5.70096 5.71025 5.74495 5.75686 5.77454 5.78631 5.79686 6.35984 6.38302 6.41570 6.44364 6.45754 6.48688 6.59374 6.64822 6.69058 14.59527 49.88311 49.88811 49.89030 49.90451 49.90878 49.91951 49.92724 49.94146 49.94564 49.94654 49.95403 49.97325 49.98107 49.99482 50.01168 66.84689 66.86495 66.87941 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.936817 -0.449758 -0.420461 -0.446760 -0.895802 0.343172 0.394355 -0.690246 0.300447 -0.668779 0.505324 0.382263 0.461498 -0.687833 0.321769 -0.718939 0.380150 -0.773327 0.385261 0.384240 -0.762652 0.345509 0.432476 -0.743831 0.411837 0.365477 -0.636698 0.288933 0.330492 -0.845459 0.466359 0.394414 -0.752786 0.391848 0.399369 -0.765351 0.353317 0.414316 -0.655123 0.321475 0.313459 -0.816159 0.426346 0.380061 -0.792302 0.350325 0.458192 0.421576 0.461188 -0.00000 -2.5435 0.2986 7.8408 8.2485 -119.9092 -139.8270 -131.5498 8.1370 -8.4052 11.3499 10.5195 -9.3983 -1.1211 8.1370 -8.4052 11.3499 -35.4012 -74.6694 125.7237 -49.0032 106.7316 16.1399 -40.4554 -4.8265 -13.8133 -29.5274 -3975.4610 -3101.9724 -2232.1376 139.6410 -267.4680 221.0668 215.1944 0.3399 130.4217 -905.9897 -1077.1035 -969.6455 48.7139 78.9915 -91.6938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9448422 RMSD=2.569e-09 Dipole=-1.475071,2.8634768,-0.3949314 Quadrupole=-14.6536746,7.7085884,6.9450862,-1.0120866,-5.1898458,-3.6120957 PG=C01 [X(B1F3H30O15)] 0 1.487998135 -0.6453695897 -1.065511652 0 2.7878945863 -0.3241304225 -0.5592337439 0 1.3639698807 0.0204139271 -2.3294788714 0 1.4418132581 -2.0483764515 -1.3085245882 0 0.4433816045 -0.2953902874 -0.1540045118 0 -0.0191456917 -3.0259872779 -1.8022599461 0 -2.8575437753 0.6191284793 2.1123461988 0 -1.2510188618 2.2306457245 -3.1612184888 0 -0.7458666464 1.7903954084 -3.8562462118 0 -2.4851814469 -2.3152576001 1.5192524761 0 -2.6819430354 -2.2653273619 0.5001661864 0 -0.5830643497 2.733069927 -2.6447906464 0 -2.7653530371 -1.4308481327 1.967535805 0 -0.7898701618 -3.5764388453 -2.0262190828 0 -0.8083521678 -3.5967102837 -2.9914320518 0 -2.9322737377 -0.1221309422 2.7557059236 0 -2.0968152938 -0.0862376489 3.2691686642 0 1.6307200388 1.2832168441 3.0277136377 0 2.1445565459 0.5115853504 2.7105613141 0 1.2336955555 1.6758949658 2.2247465117 0 0.6399488426 3.5613658185 -1.6124154813 0 0.6734120196 4.5245403269 -1.6689049436 0 1.4990447672 3.2345598843 -1.9698266594 0 -2.9256357318 -2.2087633615 -0.9782644537 0 -2.1944837731 -2.7286049998 -1.3883294163 0 -2.7237653544 -1.2779842724 -1.2189697782 0 2.9327219755 -1.0804889793 2.159933677 0 3.0072120613 -0.859099542 1.2164041295 0 2.1410816737 -1.6408853194 2.1999923877 0 -1.9983761274 0.3533944369 -1.2917449081 0 -1.7845989033 0.9774440104 -2.023184146 0 -1.1228477082 0.0613419191 -0.9530808092 0 0.0603771565 -2.0309235413 1.9279848797 0 -0.0595046224 -1.4593231444 2.7180558931 0 0.2344647112 -1.4013929086 1.1870041995 0 -2.5051043283 1.8574615495 0.9068874545 0 -3.1446376165 2.5652519782 0.7596744757 0 -2.4437069666 1.3553686079 0.0568874591 0 2.8709172737 2.3425863215 -2.618878959 0 2.4699993152 1.4591565599 -2.5369431083 0 3.5993876266 2.3423256901 -1.9849329094 0 0.2679554053 2.2873105706 0.8119708515 0 0.4319868573 2.8134661639 -0.000620081 0 -0.705626291 2.2576354687 0.9126251024 0 -0.4342194938 -0.2053402424 3.9859454141 0 -0.2868821861 -0.4189862143 4.9154718762 0 0.5118168365 0.623030717 0.1930932939 0 0.2960117507 0.4091953319 3.7234884203 0 -1.4741080923 -2.3264706367 1.6367581455 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.488,-.6454,-1.0655;2.7879,-.3241,-.5592;1.364,.0204,-2.3295;1.4418,-2.0484,-1.3085;.4434,-.2954,-.154;-.0191,-3.026,-1.8023;-2.8575,.6191,2.1123;-1.251,2.2306,-3.1612;-.7459,1.7904,-3.8562;-2.4852,-2.3153,1.5193;-2.6819,-2.2653,.5002;-.5831,2.7331,-2.6448;-2.7654,-1.4308,1.9675;-.7899,-3.5764,-2.0262;-.8084,-3.5967,-2.9914;-2.9323,-.1221,2.7557;-2.0968,-.0862,3.2692;1.6307,1.2832,3.0277;2.1446,.5116,2.7106;1.2337,1.6759,2.2247;.6399,3.5614,-1.6124;.6734,4.5245,-1.6689;1.499,3.2346,-1.9698;-2.9256,-2.2088,-.9783;-2.1945,-2.7286,-1.3883;-2.7238,-1.278,-1.219;2.9327,-1.0805,2.1599;3.0072,-.8591,1.2164;2.1411,-1.6409,2.2;-1.9984,.3534,-1.2917;-1.7846,.9774,-2.0232;-1.1228,.0613,-.9531;.0604,-2.0309,1.928;-.0595,-1.4593,2.7181;.2345,-1.4014,1.187;-2.5051,1.8575,.9069;-3.1446,2.5653,.7597;-2.4437,1.3554,.0569;2.8709,2.3426,-2.6189;2.47,1.4592,-2.5369;3.5994,2.3423,-1.9849;.268,2.2873,.812;.432,2.8135,-.0006;-.7056,2.2576,.9126;-.4342,-.2053,3.9859;-.2869,-.419,4.9155;.5118,.623,.1931;.296,.4092,3.7235;-1.4741,-2.3265,1.6368; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF19/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua-BF3/ CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 617 A 598 A 598 924 617 91 91 2130.2231204889 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0592794186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431518 0.000000 1.433968 2.297834 0.000000 1.424646 2.312228 2.308311 0.000000 1.429879 2.379449 2.383255 2.324380 0.000000 2.912322 4.089575 3.386965 1.825897 3.222862 0.000000 5.530052 6.316490 6.157065 6.107570 4.107164 6.055371 0.000000 4.490620 5.441510 3.523504 5.384594 4.277287 5.567447 5.743552 0.000000 4.325656 5.275318 3.148851 5.100294 4.412642 5.286258 6.438567 0.965434 0.000000 5.025504 6.007497 5.923180 4.846528 3.931429 4.197489 3.016792 6.640422 6.984095 0.000000 4.739622 5.899974 5.440672 4.508192 3.751832 3.601425 3.309085 5.972190 6.259042 1.039108 0.000000 4.265826 5.005935 3.353933 5.361713 4.053292 5.847615 5.680876 0.982492 1.543621 6.814904 6.267377 0.000000 5.282741 6.200641 6.133662 5.367882 4.010758 4.929248 2.057152 6.481039 6.954939 1.030356 1.690114 6.585906 0.000000 3.834424 5.052718 4.203373 2.798298 3.973837 0.973227 6.245461 5.934906 5.670436 4.127351 3.417832 6.343130 4.945318 0.000000 4.206282 5.436760 4.270919 3.208233 4.529519 1.537108 6.929721 5.846611 5.456438 4.979975 4.180213 6.343267 5.754318 0.965603 0.000000 5.866369 6.614375 6.658613 6.273837 4.459987 6.139524 0.984359 6.585755 7.221914 2.557052 3.121445 6.544946 1.536820 6.276061 7.043674 0.000000 5.652696 6.210769 6.582801 6.109595 4.267840 6.219182 1.553862 6.887176 7.491218 2.860343 3.571860 6.724199 1.987251 6.475395 7.292371 0.981286 0.000000 4.527064 4.097415 5.510475 5.471578 3.745010 6.679816 4.628544 6.892381 7.300294 5.671430 6.130230 6.259411 5.274048 7.417395 8.123600 4.782249 3.978470 0.000000 4.003541 3.435675 5.123726 4.816669 3.427965 6.128751 5.038892 6.997349 7.287857 5.553803 5.991009 6.407394 5.332199 6.910853 7.623024 5.116428 4.319568 0.979811 0.000000 4.034692 3.763799 4.847531 5.137851 3.188890 6.316177 4.227012 5.957363 6.396112 5.500642 5.817185 5.303831 5.070542 7.053548 7.692779 4.568382 3.910017 0.978049 1.556053 0.000000 4.326074 4.562888 3.684661 5.674905 4.127974 6.622965 5.896021 2.783050 3.176727 7.355847 7.031950 1.802119 7.023840 7.291356 7.432181 6.738650 6.680176 5.263306 5.500285 4.316404 0.000000 5.268359 5.404814 4.604387 6.627484 5.057625 7.583395 6.482110 3.345502 3.778143 8.180703 7.878171 2.395924 7.779168 8.239826 8.360587 7.360007 7.301918 5.786263 6.119461 4.856873 0.965410 0.000000 3.983938 4.039206 3.237025 5.324473 4.107576 6.444178 6.518012 3.160713 3.268611 7.671258 7.336912 2.245495 7.446740 7.185542 7.282445 7.296206 7.169726 5.366609 5.453192 4.482666 0.986200 1.560856 0.000000 4.683159 6.030908 5.019535 4.382854 3.961146 3.129618 4.189688 5.222833 5.387712 2.538293 1.499447 5.717225 3.050997 2.744128 3.234522 4.277454 4.820036 7.000155 6.834807 6.530688 6.812484 7.665997 7.084544 0.000000 4.243201 5.594014 4.594068 3.700235 3.795053 2.234249 4.888936 5.350461 5.348876 2.951168 2.004659 5.831403 3.643061 1.760302 2.290176 4.950866 5.355738 7.087195 6.791687 6.648786 6.902750 7.804593 7.038439 0.986393 0.000000 4.261772 5.632360 4.430423 4.237165 3.482881 3.272722 3.835961 4.272212 4.503583 2.937809 1.982933 4.764884 3.190441 3.110385 3.490977 4.144577 4.685799 6.599668 6.507252 6.020472 5.906664 6.738883 6.225670 0.982365 1.553423 0.000000 3.560906 2.826115 4.881372 3.897412 3.488195 5.310128 6.034745 7.535381 7.613699 5.593640 5.973536 7.070315 5.712077 6.132808 6.845698 5.972568 5.245492 2.834670 1.859865 3.238602 6.405798 7.154079 6.142475 6.741042 6.449395 6.591801 0.000000 2.749697 1.867400 4.005880 3.200018 2.961252 4.792346 6.114183 6.844168 6.843771 5.690211 5.903978 6.379858 5.849240 5.684749 6.305468 6.179811 5.555381 3.124915 2.203510 3.253969 5.757314 6.538747 5.402285 6.468141 6.110428 6.241043 0.972013 0.000000 3.475786 3.124986 4.886709 3.600655 3.199038 4.754273 5.486493 7.432206 7.535661 4.724457 5.151787 7.072791 4.916427 5.495244 6.282937 5.324882 4.638948 3.081552 2.212199 3.438749 6.622029 7.425287 6.447447 6.007947 5.732043 5.957158 0.970744 1.526046 0.000000 3.633664 4.889172 3.534563 4.195675 2.770840 3.949456 3.520883 2.752734 3.195375 3.906455 3.245907 3.081671 3.794033 4.176545 4.461885 4.180927 4.583110 5.717747 5.762584 4.955906 4.165893 4.967812 4.581797 2.742760 3.089742 1.786864 6.187555 5.728601 5.771004 0.000000 3.776315 4.974429 3.305028 4.480632 3.174561 4.380992 4.287448 1.774921 2.258312 4.886876 4.205721 2.216371 4.763150 4.661260 4.776343 5.036270 5.407208 6.104873 6.169573 5.257647 3.567046 4.330037 3.984938 3.541997 3.782307 2.572110 6.632245 6.068713 6.332601 0.984958 0.000000 2.707138 3.949381 2.842606 3.339871 1.794117 3.386867 3.566110 3.098093 3.400016 3.690069 3.155328 3.208018 3.668032 3.807355 4.199420 4.130712 4.335641 4.992178 4.929597 4.273016 3.973958 4.864061 4.239977 2.898975 3.020207 2.104146 5.238538 4.755131 4.846925 0.983127 1.556367 0.000000 3.594285 4.066786 4.902381 3.519043 2.737416 3.861503 3.946014 6.766145 6.979243 2.593796 3.100634 6.634751 2.889015 4.329811 5.235174 3.644801 3.199071 3.828695 3.379435 3.899391 6.644098 7.502502 6.707311 4.170634 4.070516 4.268687 3.034385 3.250131 2.134350 4.504453 5.297731 3.752084 0.000000 4.168053 4.487424 5.449175 4.337544 3.139485 4.784278 3.537777 7.042829 7.365678 2.837897 3.527869 6.827181 2.808150 5.246309 6.142267 3.168959 2.517881 3.236398 2.956759 3.427144 6.667048 7.455817 6.814533 4.736998 4.799126 4.757241 3.067317 3.466984 2.268024 4.808708 5.602958 4.113437 0.982502 0.000000 2.686400 3.275644 3.957647 2.846742 1.750769 3.411646 3.807792 5.857082 6.048383 2.888254 3.118263 5.696033 3.099839 4.013090 4.833861 3.758400 3.391152 3.541874 3.103089 3.397804 5.712280 6.592843 5.749505 3.914904 3.780691 3.815110 2.886202 2.825433 2.172255 3.769490 4.476694 2.926065 0.987759 1.560094 0.000000 5.108756 5.909712 5.368291 5.978443 3.801820 6.112900 1.763750 4.273346 5.078076 4.217460 4.146575 4.132232 3.464922 6.408776 6.915479 2.742151 3.086266 4.683236 5.165653 3.968418 4.375104 4.883747 5.119091 4.501647 5.137754 3.794483 6.306475 6.153140 5.957986 2.711637 3.143068 2.931921 4.769054 4.501372 4.266595 0.000000 5.924585 6.729264 6.028815 6.826313 4.678885 6.898852 2.387371 4.367053 5.259394 4.983093 4.859622 4.263825 4.191849 7.143283 7.582797 3.354291 3.798143 5.439821 5.999923 4.701829 4.576259 4.930954 5.427885 5.085235 5.791514 4.343113 7.224019 7.055497 6.906876 3.227158 3.480681 3.645645 5.723801 5.436038 5.228309 0.965216 0.000000 4.552037 5.529012 4.687777 5.342948 3.332381 5.341461 2.222211 3.541867 4.287718 3.951421 3.655502 3.557965 3.393676 5.603323 6.040672 3.115337 3.537981 5.043012 5.367133 4.280846 4.142696 4.768484 4.815000 3.742570 4.339309 2.939522 6.265955 5.996738 5.881388 1.738126 2.214486 2.106943 4.608516 4.548486 4.006183 0.989124 1.564938 0.000000 3.640508 3.370521 2.783366 4.799992 4.350570 6.151497 7.626930 4.158969 3.862269 8.216291 7.861016 3.476081 8.187891 6.984803 6.996504 8.284807 8.077540 5.877445 5.681822 5.156130 2.734157 3.239198 1.760375 7.550260 7.272518 6.809460 5.878632 4.997876 6.294619 5.424775 4.887975 4.891740 6.906569 7.178075 5.954243 6.447324 6.902978 6.031547 0.000000 2.749267 2.681884 1.826560 3.856030 3.586643 5.181903 7.120692 3.851090 3.491715 7.433219 7.045447 3.309937 7.486746 6.020366 6.042842 7.726394 7.546852 5.630342 5.342294 4.924339 2.936515 3.657567 2.101531 6.707905 6.372916 6.016991 5.359530 4.444156 5.670715 4.768606 4.312494 4.167860 6.158126 6.521574 5.200783 6.063850 6.604187 5.557269 0.973600 0.000000 3.772217 3.130675 3.241462 4.938717 4.502246 6.476568 7.838946 4.992250 4.763158 8.425816 8.176876 4.252176 8.388610 7.368790 7.464138 8.438590 8.120975 5.488533 5.245551 4.874631 3.222283 3.663778 2.282050 8.018835 7.722643 7.326364 5.416643 4.566000 5.958710 5.980913 5.554429 5.344821 6.852797 7.068107 5.949733 6.772189 7.284534 6.454619 0.965690 1.536301 0.000000 3.689723 3.879423 4.026012 4.967155 2.763010 5.928555 3.773931 4.254025 4.802813 5.409588 5.433750 3.587776 4.935686 6.599839 7.088442 4.452525 4.154960 2.788341 3.206162 1.817256 2.763918 3.365165 3.186104 5.798159 6.005359 5.078035 4.501117 4.191299 4.567924 3.647178 3.737223 3.163017 4.464944 4.216356 3.707871 2.807782 3.424292 2.965094 4.306878 4.092684 4.350188 0.000000 3.769973 3.963188 3.754107 5.134966 3.112659 6.127695 4.483387 3.627888 4.159311 6.092921 5.978419 2.833449 5.666641 6.813727 7.181487 5.247220 5.049222 3.598532 3.947411 2.624702 1.788990 2.401923 2.278971 6.119821 6.287976 5.308777 5.107304 4.647652 5.254041 3.691290 3.517811 3.301345 5.227401 5.088172 4.383435 3.219320 3.664956 3.224743 3.609070 3.524285 3.767214 0.981861 0.000000 4.141552 4.586564 4.449677 5.299693 2.995974 5.979843 2.958849 4.110278 4.791875 4.944306 4.953094 3.591137 4.354334 6.533018 7.037441 3.744088 3.603116 3.298728 3.795367 2.412686 3.144219 3.702013 3.758122 5.334100 5.689788 4.595344 5.092782 4.857107 4.995951 3.186939 3.379652 2.911810 4.473193 4.182444 3.787815 1.843446 2.463087 2.137123 5.026967 4.756226 5.190006 0.979221 1.561130 0.000000 5.422708 5.572682 6.570315 5.911657 4.232904 6.452260 3.172164 7.594942 8.098151 3.839632 4.631033 7.254176 3.318137 6.901950 7.766927 2.785801 1.814436 2.719924 2.964907 3.069659 6.832537 7.454928 7.144344 5.904595 6.192594 5.786513 3.928931 4.465558 3.447114 5.532882 6.271534 4.993927 2.795100 1.822204 3.116368 4.245505 5.042953 4.680956 7.812782 7.331651 7.642773 4.096397 5.075058 3.947811 0.000000 6.242885 6.279781 7.443635 6.661939 5.123295 7.210829 3.942524 8.554708 9.057321 4.467960 5.351655 8.196386 3.982086 7.642616 8.537505 3.427945 2.469189 3.184074 3.411669 3.733723 7.701658 8.289429 7.996579 6.700929 6.979340 6.656399 4.289106 4.972711 3.842119 6.485008 7.234509 5.947223 3.412332 2.441851 3.890809 5.115806 5.860298 5.604112 8.623481 8.164944 8.387105 4.946778 5.927350 4.833470 0.965076 0.000000 2.036137 2.577526 2.729960 3.202525 0.984204 4.192695 3.877646 4.116239 4.397915 4.401617 4.317060 3.701975 4.255221 4.924965 5.448877 4.357064 4.095151 3.118151 3.002650 2.399426 3.451100 4.326075 3.531703 4.605129 4.588946 4.009585 3.554043 3.077478 3.436199 2.928911 3.211078 2.073967 3.202674 3.322355 2.272240 3.336935 4.178863 3.047949 4.053321 3.462179 4.151249 1.792291 2.200433 2.161441 3.995862 4.901487 0.000000 5.046530 5.008888 6.158742 5.716089 3.943743 6.514115 3.547501 7.287673 7.774677 4.473962 5.139172 6.835799 3.980086 7.079799 7.896648 3.411853 2.485454 1.740535 2.110361 2.174858 6.206959 6.793850 6.468679 6.272097 6.494539 6.032704 3.408241 3.904440 3.150897 5.515423 6.138085 4.899435 3.038674 2.151429 3.117013 4.228116 5.027011 4.673892 7.112929 6.709817 6.872799 3.464829 4.434861 3.510123 0.989836 1.564121 3.543443 0.000000 4.347693 5.195807 5.412355 4.153869 3.317964 3.799090 3.288865 6.621001 6.903044 1.017940 1.659652 6.687643 1.605885 3.930395 4.845295 2.870088 2.840981 4.960298 4.722536 4.867942 7.049325 7.904151 7.264444 2.993181 3.135571 3.288791 4.609375 4.734143 3.722480 4.004081 4.940388 3.540099 1.589593 1.980468 1.994309 4.370464 5.242985 4.122142 7.667450 6.877989 7.788110 5.000204 5.721290 4.704143 3.331553 3.974666 3.837659 3.869320 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2,-.1616,-1.5626;-1.6228,1.0804,-2.1352;-2.3824,-.8154,-1.0821;-.6531,-.9657,-2.6037;-.2142,.0134,-.5418;.1837,-2.5777,-2.4165;2.5544,.0599,2.4917;-2.8219,-1.9436,2.2268;-3.3466,-2.3213,1.5098;3.4109,-1.4086,-.0005;2.7471,-2.2034,.0854;-3.0228,-.9821,2.2059;3.4279,-.8775,.8823;.6688,-3.4181,-2.3409;-.0072,-4.1029,-2.4205;3.4233,.1379,2.0359;3.3721,.9916,1.5549;.717,3.5809,.1147;.6255,3.3247,-.8266;.1345,2.968,.6062;-3.2825,.7984,2.1057;-3.8196,1.1975,2.8016;-3.7914,.9079,1.2681;1.7718,-3.3391,.1705;1.383,-3.424,-.732;1.0369,-2.9835,.7169;.6427,2.7099,-2.5819;-.1831,2.1989,-2.5396;1.3329,2.0351,-2.479;-.179,-1.9041,1.4581;-1.12,-2.0131,1.7277;-.2118,-1.2901,.691;2.3354,.4722,-1.4266;2.6771,1.1957,-.8566;1.4038,.3359,-1.1276;.8987,-.0285,3.0933;.7483,-.193,4.0324;.5074,-.7971,2.609;-4.4758,.8679,-.3533;-3.7828,.308,-.746;-4.3706,1.727,-.7816;-.7219,1.7002,1.5869;-1.6485,1.4638,1.8093;-.1649,1.1924,2.212;3.1456,2.3976,.4305;3.8504,3.0308,.2473;-.4552,.6915,.1296;2.2978,2.907,.391;3.0133,-.7464,-.6636; 0.2284161 0.1857155 0.1764931 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 598 RedAO= T EigKep= 6.49D-05 NBF= 598 NBsUse= 598 1.00D-06 EigRej= -1.00D+00 NBFU= 598 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 613 614 614 615 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.94484218278 -1471.94484218 1 1.467077479360e+03 -7.744289910476e+03 2.675087527229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098715804 LenY= 15098334498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT33099S Fri Jul 19 06:13:58 2024 -24.64674 -24.64478 -24.64428 -19.17000 -19.13298 -19.13234 -19.13180 -19.13111 -19.12954 -19.12530 -19.12514 -19.12498 -19.12489 -19.12407 -19.12064 -19.12023 -19.11550 -19.11272 -6.85441 -1.19885 -1.15680 -1.15352 -1.07473 -1.03114 -1.02714 -1.02592 -1.02286 -1.01908 -1.01556 -1.01468 -1.01279 -1.01132 -1.00626 -1.00465 -0.99932 -0.99480 -0.99074 -0.57876 -0.57144 -0.55950 -0.54817 -0.54551 -0.54347 -0.54082 -0.53989 -0.53722 -0.53599 -0.53491 -0.53201 -0.53142 -0.52977 -0.52409 -0.52376 -0.51795 -0.49845 -0.49422 -0.44397 -0.44173 -0.43511 -0.43383 -0.42666 -0.42450 -0.41990 -0.41570 -0.41254 -0.40791 -0.40480 -0.39993 -0.39875 -0.39502 -0.39156 -0.38813 -0.38259 -0.38062 -0.37307 -0.37135 -0.35695 -0.33387 -0.33248 -0.33111 -0.33057 -0.32914 -0.32891 -0.32795 -0.32591 -0.32416 -0.32269 -0.32227 -0.32080 -0.31774 -0.31536 -0.00762 0.01534 0.01843 0.02215 0.05149 0.05235 0.05809 0.06174 0.06720 0.08797 0.08933 0.09645 0.09893 0.10322 0.10695 0.11332 0.11857 0.12628 0.12891 0.13425 0.13647 0.14174 0.14358 0.14962 0.15184 0.15323 0.15681 0.15770 0.16762 0.16901 0.17284 0.17699 0.18161 0.18555 0.18909 0.18995 0.19454 0.19653 0.19930 0.20176 0.20416 0.20796 0.21130 0.21670 0.21772 0.22471 0.22866 0.23187 0.23479 0.23870 0.24535 0.24722 0.25021 0.25226 0.25734 0.25831 0.26060 0.26180 0.26923 0.27083 0.27286 0.27473 0.27825 0.28062 0.28194 0.28538 0.28726 0.28919 0.29140 0.29574 0.29805 0.30061 0.30236 0.30531 0.31246 0.31510 0.31813 0.32323 0.32762 0.32903 0.33810 0.33994 0.35145 0.36195 0.36407 0.37247 0.37410 0.37970 0.39236 0.39568 0.41223 0.41858 0.42810 0.43034 0.44407 0.44925 0.45289 0.46122 0.47194 0.47772 0.48764 0.50244 0.50729 0.51219 0.51887 0.52123 0.52399 0.53110 0.53785 0.53856 0.54303 0.54631 0.55497 0.56294 0.56349 0.56986 0.57977 0.58429 0.59033 0.59598 0.60144 0.60695 0.61057 0.61602 0.62309 0.62975 0.64139 0.65243 0.65420 0.65781 0.66573 0.67375 0.67883 0.68409 0.68500 0.68803 0.69499 0.70059 0.72731 0.73026 0.74954 0.76130 0.76872 0.82891 0.95312 0.95709 0.96972 0.97312 0.97425 0.98319 0.98693 0.99590 0.99685 1.00333 1.00640 1.01082 1.01457 1.01638 1.02033 1.02688 1.03183 1.03631 1.04718 1.05140 1.05970 1.06277 1.06652 1.07283 1.07775 1.08579 1.08988 1.09692 1.10135 1.10560 1.11130 1.11346 1.11782 1.11898 1.12866 1.12969 1.14640 1.14816 1.15180 1.16597 1.17856 1.18233 1.19229 1.19677 1.21752 1.22736 1.23015 1.24163 1.24897 1.26339 1.26557 1.27860 1.29049 1.29888 1.30637 1.30841 1.31579 1.32121 1.32992 1.33837 1.34333 1.34745 1.34988 1.36213 1.36499 1.37108 1.37629 1.37782 1.38132 1.39097 1.39502 1.39796 1.41291 1.41819 1.42306 1.42847 1.43283 1.43915 1.44347 1.45499 1.46198 1.46429 1.47242 1.47356 1.47875 1.49551 1.50106 1.50494 1.50733 1.51288 1.52349 1.53290 1.54084 1.54334 1.55511 1.55761 1.57435 1.58473 1.58881 1.59513 1.60409 1.61419 1.62301 1.62654 1.63236 1.64311 1.64995 1.65458 1.66368 1.67652 1.68536 1.69280 1.69891 1.70947 1.71720 1.72624 1.72944 1.73135 1.74472 1.75088 1.76590 1.76982 1.77352 1.79022 1.80133 1.80437 1.82147 1.82368 1.84075 1.84782 1.85785 1.87036 1.90124 1.98111 2.02844 2.03813 2.04076 2.04868 2.04952 2.06370 2.09661 2.13388 2.16896 2.19376 2.21628 2.22742 2.22857 2.26289 2.27384 2.28474 2.29680 2.30099 2.30766 2.31226 2.32878 2.33323 2.34993 2.37220 2.38340 2.38921 2.40328 2.42387 2.43681 2.44944 2.46356 2.48392 2.50017 2.50478 2.53348 2.57280 2.58642 2.59197 2.60581 2.62419 2.62723 2.64531 2.69362 2.70415 2.70792 2.71276 2.72258 2.72680 2.73282 2.73725 2.74139 2.76789 2.77362 2.78946 2.79433 2.80325 2.81982 2.82673 2.83459 2.84423 2.86626 2.88364 2.92586 2.94575 2.95586 3.01563 3.06730 3.07739 3.08140 3.08955 3.08999 3.10206 3.10377 3.10760 3.11272 3.11877 3.11989 3.12817 3.13506 3.13881 3.14095 3.14748 3.15059 3.15415 3.15639 3.15725 3.16490 3.17086 3.17293 3.18202 3.19483 3.20549 3.21435 3.23085 3.24463 3.27577 3.30397 3.30437 3.31039 3.31650 3.32219 3.32727 3.33093 3.34130 3.34918 3.35153 3.35629 3.36498 3.37363 3.39628 3.51452 3.57303 3.67786 3.69080 3.70027 3.70387 3.71438 3.71966 3.72694 3.73365 3.74661 3.76793 3.77751 3.78899 3.79487 3.80474 3.80850 3.81990 3.84110 3.84701 3.86679 3.88549 3.89537 3.90548 3.90763 3.91415 3.91802 3.92530 3.93484 3.93948 3.94385 3.94558 3.95350 3.95580 3.95699 3.96405 3.97447 3.98113 4.01130 4.03287 4.10361 4.20882 4.23787 4.40258 4.65187 4.66992 4.98566 4.99993 5.01205 5.01901 5.02729 5.03095 5.04644 5.06135 5.06663 5.07961 5.09938 5.10421 5.17818 5.20657 5.25770 5.37808 5.38820 5.39338 5.41048 5.41399 5.41588 5.43891 5.45845 5.46603 5.47804 5.48216 5.50803 5.52860 5.53925 5.63345 5.64711 5.65449 5.66555 5.67038 5.67954 5.68210 5.68800 5.69283 5.70096 5.71025 5.74495 5.75686 5.77454 5.78631 5.79686 6.35984 6.38302 6.41570 6.44364 6.45754 6.48688 6.59374 6.64822 6.69058 14.59527 49.88311 49.88811 49.89030 49.90451 49.90878 49.91951 49.92724 49.94146 49.94564 49.94654 49.95403 49.97325 49.98107 49.99482 50.01168 66.84689 66.86495 66.87941 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 0.936817 -0.449758 -0.420461 -0.446760 -0.895802 0.343172 0.394355 -0.690246 0.300447 -0.668779 0.505324 0.382263 0.461498 -0.687833 0.321769 -0.718939 0.380150 -0.773327 0.385261 0.384240 -0.762652 0.345509 0.432476 -0.743831 0.411837 0.365477 -0.636698 0.288933 0.330492 -0.845459 0.466359 0.394414 -0.752786 0.391848 0.399369 -0.765351 0.353317 0.414316 -0.655123 0.321475 0.313459 -0.816159 0.426346 0.380061 -0.792302 0.350325 0.458192 0.421576 0.461188 -0.00000 -2.5435 0.2986 7.8408 8.2485 -119.9092 -139.8270 -131.5498 8.1370 -8.4052 11.3499 10.5195 -9.3983 -1.1211 8.1370 -8.4052 11.3499 -35.4012 -74.6694 125.7237 -49.0032 106.7316 16.1399 -40.4554 -4.8265 -13.8133 -29.5274 -3975.4610 -3101.9724 -2232.1376 139.6410 -267.4680 221.0668 215.1944 0.3399 130.4217 -905.9897 -1077.1035 -969.6455 48.7139 78.9915 -91.6938 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 19-Jul-2024 0 Wavefunction 15-agua-BF3/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1471.9448422 RMSD=2.569e-09 Dipole=-1.475071,2.8634768,-0.3949314 Quadrupole=-14.6536746,7.7085884,6.9450862,-1.0120866,-5.1898458,-3.6120957 PG=C01[X(B1F3H30O15)] 0 1.487998135 -0.6453695897 -1.065511652 0 2.7878945863 -0.3241304225 -0.5592337439 0 1.3639698807 0.0204139271 -2.3294788714 0 1.4418132581 -2.0483764515 -1.3085245882 0 0.4433816045 -0.2953902874 -0.1540045118 0 -0.0191456917 -3.0259872779 -1.8022599461 0 -2.8575437753 0.6191284793 2.1123461988 0 -1.2510188618 2.2306457245 -3.1612184888 0 -0.7458666464 1.7903954084 -3.8562462118 0 -2.4851814469 -2.3152576001 1.5192524761 0 -2.6819430354 -2.2653273619 0.5001661864 0 -0.5830643497 2.733069927 -2.6447906464 0 -2.7653530371 -1.4308481327 1.967535805 0 -0.7898701618 -3.5764388453 -2.0262190828 0 -0.8083521678 -3.5967102837 -2.9914320518 0 -2.9322737377 -0.1221309422 2.7557059236 0 -2.0968152938 -0.0862376489 3.2691686642 0 1.6307200388 1.2832168441 3.0277136377 0 2.1445565459 0.5115853504 2.7105613141 0 1.2336955555 1.6758949658 2.2247465117 0 0.6399488426 3.5613658185 -1.6124154813 0 0.6734120196 4.5245403269 -1.6689049436 0 1.4990447672 3.2345598843 -1.9698266594 0 -2.9256357318 -2.2087633615 -0.9782644537 0 -2.1944837731 -2.7286049998 -1.3883294163 0 -2.7237653544 -1.2779842724 -1.2189697782 0 2.9327219755 -1.0804889793 2.159933677 0 3.0072120613 -0.859099542 1.2164041295 0 2.1410816737 -1.6408853194 2.1999923877 0 -1.9983761274 0.3533944369 -1.2917449081 0 -1.7845989033 0.9774440104 -2.023184146 0 -1.1228477082 0.0613419191 -0.9530808092 0 0.0603771565 -2.0309235413 1.9279848797 0 -0.0595046224 -1.4593231444 2.7180558931 0 0.2344647112 -1.4013929086 1.1870041995 0 -2.5051043283 1.8574615495 0.9068874545 0 -3.1446376165 2.5652519782 0.7596744757 0 -2.4437069666 1.3553686079 0.0568874591 0 2.8709172737 2.3425863215 -2.618878959 0 2.4699993152 1.4591565599 -2.5369431083 0 3.5993876266 2.3423256901 -1.9849329094 0 0.2679554053 2.2873105706 0.8119708515 0 0.4319868573 2.8134661639 -0.000620081 0 -0.705626291 2.2576354687 0.9126251024 0 -0.4342194938 -0.2053402424 3.9859454141 0 -0.2868821861 -0.4189862143 4.9154718762 0 0.5118168365 0.623030717 0.1930932939 0 0.2960117507 0.4091953319 3.7234884203 0 -1.4741080923 -2.3264706367 1.6367581455 Gaussian 16 19-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(BF3H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.488,-.6454,-1.0655;2.7879,-.3241,-.5592;1.364,.0204,-2.3295;1.4418,-2.0484,-1.3085;.4434,-.2954,-.154;-.0191,-3.026,-1.8023;-2.8575,.6191,2.1123;-1.251,2.2306,-3.1612;-.7459,1.7904,-3.8562;-2.4852,-2.3153,1.5193;-2.6819,-2.2653,.5002;-.5831,2.7331,-2.6448;-2.7654,-1.4308,1.9675;-.7899,-3.5764,-2.0262;-.8084,-3.5967,-2.9914;-2.9323,-.1221,2.7557;-2.0968,-.0862,3.2692;1.6307,1.2832,3.0277;2.1446,.5116,2.7106;1.2337,1.6759,2.2247;.6399,3.5614,-1.6124;.6734,4.5245,-1.6689;1.499,3.2346,-1.9698;-2.9256,-2.2088,-.9783;-2.1945,-2.7286,-1.3883;-2.7238,-1.278,-1.219;2.9327,-1.0805,2.1599;3.0072,-.8591,1.2164;2.1411,-1.6409,2.2;-1.9984,.3534,-1.2917;-1.7846,.9774,-2.0232;-1.1228,.0613,-.9531;.0604,-2.0309,1.928;-.0595,-1.4593,2.7181;.2345,-1.4014,1.187;-2.5051,1.8575,.9069;-3.1446,2.5653,.7597;-2.4437,1.3554,.0569;2.8709,2.3426,-2.6189;2.47,1.4592,-2.5369;3.5994,2.3423,-1.9849;.268,2.2873,.812;.432,2.8135,-.0006;-.7056,2.2576,.9126;-.4342,-.2053,3.9859;-.2869,-.419,4.9155;.5118,.623,.1931;.296,.4092,3.7235;-1.4741,-2.3265,1.6368; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua-BF3/water/CONF19/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua-BF3/ CONF19 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 11 19 19 19 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1125 A 1011 A 1011 1432 1125 91 91 2130.2231204889 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0592794186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.431518 0.000000 1.433968 2.297834 0.000000 1.424646 2.312228 2.308311 0.000000 1.429879 2.379449 2.383255 2.324380 0.000000 2.912322 4.089575 3.386965 1.825897 3.222862 0.000000 5.530052 6.316490 6.157065 6.107570 4.107164 6.055371 0.000000 4.490620 5.441510 3.523504 5.384594 4.277287 5.567447 5.743552 0.000000 4.325656 5.275318 3.148851 5.100294 4.412642 5.286258 6.438567 0.965434 0.000000 5.025504 6.007497 5.923180 4.846528 3.931429 4.197489 3.016792 6.640422 6.984095 0.000000 4.739622 5.899974 5.440672 4.508192 3.751832 3.601425 3.309085 5.972190 6.259042 1.039108 0.000000 4.265826 5.005935 3.353933 5.361713 4.053292 5.847615 5.680876 0.982492 1.543621 6.814904 6.267377 0.000000 5.282741 6.200641 6.133662 5.367882 4.010758 4.929248 2.057152 6.481039 6.954939 1.030356 1.690114 6.585906 0.000000 3.834424 5.052718 4.203373 2.798298 3.973837 0.973227 6.245461 5.934906 5.670436 4.127351 3.417832 6.343130 4.945318 0.000000 4.206282 5.436760 4.270919 3.208233 4.529519 1.537108 6.929721 5.846611 5.456438 4.979975 4.180213 6.343267 5.754318 0.965603 0.000000 5.866369 6.614375 6.658613 6.273837 4.459987 6.139524 0.984359 6.585755 7.221914 2.557052 3.121445 6.544946 1.536820 6.276061 7.043674 0.000000 5.652696 6.210769 6.582801 6.109595 4.267840 6.219182 1.553862 6.887176 7.491218 2.860343 3.571860 6.724199 1.987251 6.475395 7.292371 0.981286 0.000000 4.527064 4.097415 5.510475 5.471578 3.745010 6.679816 4.628544 6.892381 7.300294 5.671430 6.130230 6.259411 5.274048 7.417395 8.123600 4.782249 3.978470 0.000000 4.003541 3.435675 5.123726 4.816669 3.427965 6.128751 5.038892 6.997349 7.287857 5.553803 5.991009 6.407394 5.332199 6.910853 7.623024 5.116428 4.319568 0.979811 0.000000 4.034692 3.763799 4.847531 5.137851 3.188890 6.316177 4.227012 5.957363 6.396112 5.500642 5.817185 5.303831 5.070542 7.053548 7.692779 4.568382 3.910017 0.978049 1.556053 0.000000 4.326074 4.562888 3.684661 5.674905 4.127974 6.622965 5.896021 2.783050 3.176727 7.355847 7.031950 1.802119 7.023840 7.291356 7.432181 6.738650 6.680176 5.263306 5.500285 4.316404 0.000000 5.268359 5.404814 4.604387 6.627484 5.057625 7.583395 6.482110 3.345502 3.778143 8.180703 7.878171 2.395924 7.779168 8.239826 8.360587 7.360007 7.301918 5.786263 6.119461 4.856873 0.965410 0.000000 3.983938 4.039206 3.237025 5.324473 4.107576 6.444178 6.518012 3.160713 3.268611 7.671258 7.336912 2.245495 7.446740 7.185542 7.282445 7.296206 7.169726 5.366609 5.453192 4.482666 0.986200 1.560856 0.000000 4.683159 6.030908 5.019535 4.382854 3.961146 3.129618 4.189688 5.222833 5.387712 2.538293 1.499447 5.717225 3.050997 2.744128 3.234522 4.277454 4.820036 7.000155 6.834807 6.530688 6.812484 7.665997 7.084544 0.000000 4.243201 5.594014 4.594068 3.700235 3.795053 2.234249 4.888936 5.350461 5.348876 2.951168 2.004659 5.831403 3.643061 1.760302 2.290176 4.950866 5.355738 7.087195 6.791687 6.648786 6.902750 7.804593 7.038439 0.986393 0.000000 4.261772 5.632360 4.430423 4.237165 3.482881 3.272722 3.835961 4.272212 4.503583 2.937809 1.982933 4.764884 3.190441 3.110385 3.490977 4.144577 4.685799 6.599668 6.507252 6.020472 5.906664 6.738883 6.225670 0.982365 1.553423 0.000000 3.560906 2.826115 4.881372 3.897412 3.488195 5.310128 6.034745 7.535381 7.613699 5.593640 5.973536 7.070315 5.712077 6.132808 6.845698 5.972568 5.245492 2.834670 1.859865 3.238602 6.405798 7.154079 6.142475 6.741042 6.449395 6.591801 0.000000 2.749697 1.867400 4.005880 3.200018 2.961252 4.792346 6.114183 6.844168 6.843771 5.690211 5.903978 6.379858 5.849240 5.684749 6.305468 6.179811 5.555381 3.124915 2.203510 3.253969 5.757314 6.538747 5.402285 6.468141 6.110428 6.241043 0.972013 0.000000 3.475786 3.124986 4.886709 3.600655 3.199038 4.754273 5.486493 7.432206 7.535661 4.724457 5.151787 7.072791 4.916427 5.495244 6.282937 5.324882 4.638948 3.081552 2.212199 3.438749 6.622029 7.425287 6.447447 6.007947 5.732043 5.957158 0.970744 1.526046 0.000000 3.633664 4.889172 3.534563 4.195675 2.770840 3.949456 3.520883 2.752734 3.195375 3.906455 3.245907 3.081671 3.794033 4.176545 4.461885 4.180927 4.583110 5.717747 5.762584 4.955906 4.165893 4.967812 4.581797 2.742760 3.089742 1.786864 6.187555 5.728601 5.771004 0.000000 3.776315 4.974429 3.305028 4.480632 3.174561 4.380992 4.287448 1.774921 2.258312 4.886876 4.205721 2.216371 4.763150 4.661260 4.776343 5.036270 5.407208 6.104873 6.169573 5.257647 3.567046 4.330037 3.984938 3.541997 3.782307 2.572110 6.632245 6.068713 6.332601 0.984958 0.000000 2.707138 3.949381 2.842606 3.339871 1.794117 3.386867 3.566110 3.098093 3.400016 3.690069 3.155328 3.208018 3.668032 3.807355 4.199420 4.130712 4.335641 4.992178 4.929597 4.273016 3.973958 4.864061 4.239977 2.898975 3.020207 2.104146 5.238538 4.755131 4.846925 0.983127 1.556367 0.000000 3.594285 4.066786 4.902381 3.519043 2.737416 3.861503 3.946014 6.766145 6.979243 2.593796 3.100634 6.634751 2.889015 4.329811 5.235174 3.644801 3.199071 3.828695 3.379435 3.899391 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7.667450 6.877989 7.788110 5.000204 5.721290 4.704143 3.331553 3.974666 3.837659 3.869320 0.000000 BF3H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.7972096 AuxInfo=1/0/N:1;2;3;4;5;8;10;14;16;18;21;24;27;30;33;36;39;42;45;6;7;9;11;12;13;15;17;19;20;22;23;25;26;28;29;31;32;34;35;37;38;40;41;43;44;46;47;48;49/rA:49nB0F0F0F0O0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2,-.1616,-1.5626;-1.6228,1.0804,-2.1352;-2.3824,-.8154,-1.0821;-.6531,-.9657,-2.6037;-.2142,.0134,-.5418;.1837,-2.5777,-2.4165;2.5544,.0599,2.4917;-2.8219,-1.9436,2.2268;-3.3466,-2.3213,1.5098;3.4109,-1.4086,-.0005;2.7471,-2.2034,.0854;-3.0228,-.9821,2.2059;3.4279,-.8775,.8823;.6688,-3.4181,-2.3409;-.0072,-4.1029,-2.4205;3.4233,.1379,2.0359;3.3721,.9916,1.5549;.717,3.5809,.1147;.6255,3.3247,-.8266;.1345,2.968,.6062;-3.2825,.7984,2.1057;-3.8196,1.1975,2.8016;-3.7914,.9079,1.2681;1.7718,-3.3391,.1705;1.383,-3.424,-.732;1.0369,-2.9835,.7169;.6427,2.7099,-2.5819;-.1831,2.1989,-2.5396;1.3329,2.0351,-2.479;-.179,-1.9041,1.4581;-1.12,-2.0131,1.7277;-.2118,-1.2901,.691;2.3354,.4722,-1.4266;2.6771,1.1957,-.8566;1.4038,.3359,-1.1276;.8987,-.0285,3.0933;.7483,-.193,4.0324;.5074,-.7971,2.609;-4.4758,.8679,-.3533;-3.7828,.308,-.746;-4.3706,1.727,-.7816;-.7219,1.7002,1.5869;-1.6485,1.4638,1.8093;-.1649,1.1924,2.212;3.1456,2.3976,.4305;3.8504,3.0308,.2473;-.4552,.6915,.1296;2.2978,2.907,.391;3.0133,-.7464,-.6636; 0.2284161 0.1857155 0.1764931 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1011 RedAO= T EigKep= 1.64D-05 NBF= 1011 NBsUse= 1011 1.00D-06 EigRej= -1.00D+00 NBFU= 1011 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1114 1107 1108 1108 1114 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1471.95636824425 -1472.00633716483 -0.049968920580 -1472.00654798185 -0.000210817022 -1472.00670727668 -0.000159294832 -1472.00671977259 -0.000012495902 -1472.00672087024 -0.000001097653 -1472.00672090789 -0.000000037654 -1472.00672092372 -0.000000015827 -1472.00672092377 -0.000000000050 -1472.00672092 9 1.466909897254e+03 -7.744906505960e+03 2.675809826078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15096934256 LenY= 15095667506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT7237.300S Fri Jul 19 06:21:39 2024 -24.64495 -24.64279 -24.64228 -19.16946 -19.13262 -19.13198 -19.13155 -19.13075 -19.12914 -19.12495 -19.12489 -19.12474 -19.12457 -19.12403 -19.12029 -19.11984 -19.11526 -19.11044 -6.84444 -1.19517 -1.15390 -1.15059 -1.07369 -1.03010 -1.02605 -1.02484 -1.02175 -1.01786 -1.01438 -1.01357 -1.01129 -1.01019 -1.00514 -1.00332 -0.99813 -0.99360 -0.98874 -0.57549 -0.57033 -0.55848 -0.54694 -0.54426 -0.54179 -0.53947 -0.53866 -0.53564 -0.53460 -0.53374 -0.53085 -0.53028 -0.52854 -0.52295 -0.52261 -0.51566 -0.49574 -0.49144 -0.44348 -0.44139 -0.43450 -0.43368 -0.42614 -0.42368 -0.41959 -0.41558 -0.41235 -0.40773 -0.40434 -0.39980 -0.39860 -0.39472 -0.39141 -0.38786 -0.38223 -0.38012 -0.37287 -0.37055 -0.35578 -0.33407 -0.33259 -0.33126 -0.33062 -0.32924 -0.32906 -0.32805 -0.32610 -0.32414 -0.32269 -0.32230 -0.32078 -0.31755 -0.31490 -0.00792 0.01463 0.01774 0.02123 0.04990 0.05098 0.05687 0.06041 0.06570 0.08619 0.08797 0.09499 0.09756 0.10194 0.10577 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0.64892 0.65221 0.65461 0.66433 0.67017 0.67267 0.68336 0.68381 0.69176 0.69735 0.69998 0.70434 0.71068 0.71843 0.72399 0.73057 0.73332 0.74071 0.74450 0.75161 0.76284 0.76500 0.76953 0.77680 0.78421 0.78663 0.79237 0.79965 0.80799 0.81189 0.82138 0.82816 0.83048 0.83659 0.83908 0.84345 0.84939 0.85114 0.85823 0.86627 0.87458 0.87889 0.88324 0.88769 0.88982 0.89664 0.90307 0.90683 0.91243 0.91354 0.91814 0.92353 0.92440 0.92919 0.93179 0.93791 0.94479 0.94786 0.95422 0.95526 0.95879 0.96781 0.97528 0.97894 0.98308 0.98458 0.98989 0.99602 1.00127 1.00398 1.00993 1.01334 1.01640 1.01907 1.02272 1.02900 1.03307 1.03668 1.04193 1.04555 1.04888 1.05160 1.05829 1.06115 1.06414 1.06558 1.07347 1.07598 1.08076 1.08563 1.08841 1.09761 1.10057 1.10400 1.10436 1.10971 1.11373 1.11801 1.12031 1.12227 1.12949 1.13281 1.13626 1.14432 1.15410 1.15660 1.16269 1.17060 1.17811 1.18325 1.18716 1.19252 1.19715 1.20260 1.20418 1.20692 1.21229 1.22093 1.22466 1.22581 1.22950 1.24289 1.24327 1.24899 1.25298 1.25811 1.25878 1.27170 1.27575 1.28199 1.28963 1.29203 1.29863 1.30230 1.31329 1.31908 1.32450 1.32660 1.33582 1.33672 1.34386 1.34435 1.35348 1.35665 1.35926 1.36502 1.36846 1.37831 1.38100 1.38209 1.38681 1.39808 1.40099 1.40360 1.40897 1.41768 1.42586 1.43296 1.43709 1.44282 1.45205 1.45656 1.46511 1.46966 1.47722 1.48127 1.49314 1.50290 1.50652 1.50825 1.50966 1.51837 1.52372 1.53429 1.54013 1.54186 1.54586 1.54886 1.55417 1.55969 1.56626 1.57152 1.57735 1.58221 1.58402 1.60478 1.60896 1.61449 1.61560 1.62739 1.63382 1.63850 1.64124 1.65298 1.66305 1.67009 1.67660 1.68094 1.68612 1.70092 1.70603 1.72017 1.72218 1.73002 1.74234 1.75005 1.75580 1.76091 1.77848 1.78480 1.78635 1.81869 1.82602 1.83638 1.84492 1.85327 1.86067 1.86972 1.87892 1.89048 1.89878 1.91466 1.92490 1.93592 1.94458 1.96947 1.97249 1.98655 2.01781 2.02834 2.03682 2.04782 2.05370 2.07208 2.08793 2.10836 2.11521 2.12408 2.16493 2.16992 2.19528 2.20080 2.22001 2.22544 2.23006 2.23490 2.24247 2.26061 2.27384 2.28162 2.28779 2.29507 2.30061 2.30316 2.31750 2.33138 2.34637 2.35345 2.36744 2.37708 2.37843 2.38800 2.41926 2.43267 2.46752 2.47467 2.57835 2.61126 2.64796 2.70711 2.73222 2.73619 2.74034 2.74367 2.75025 2.76191 2.76890 2.77584 2.78492 2.79562 2.80657 2.81524 2.81679 2.83059 2.83298 2.84242 2.86440 2.86728 2.87946 2.88667 2.88939 2.89784 2.92114 2.92900 2.94473 2.96639 2.98894 3.00606 3.02122 3.07003 3.07599 3.08712 3.11921 3.13200 3.14036 3.14772 3.16238 3.17303 3.17744 3.19586 3.20282 3.21348 3.21749 3.22320 3.23584 3.24927 3.25388 3.26517 3.26899 3.27759 3.29742 3.30411 3.31055 3.31614 3.32517 3.33814 3.34959 3.35314 3.35784 3.36362 3.37056 3.37560 3.38431 3.38517 3.39369 3.39700 3.40759 3.41513 3.42103 3.42765 3.43725 3.44260 3.44548 3.45165 3.45904 3.46274 3.46428 3.47470 3.47813 3.48504 3.48876 3.49593 3.50495 3.50957 3.52075 3.52631 3.53302 3.53738 3.54145 3.55229 3.56179 3.56648 3.57297 3.57816 3.58292 3.59048 3.59612 3.60459 3.62678 3.62810 3.63220 3.65013 3.65904 3.67472 3.68068 3.70432 3.73381 3.74580 3.77886 3.78785 3.80226 3.82641 3.83743 3.85469 3.89436 3.91435 3.91550 3.92693 3.94431 3.95168 3.97996 3.98731 3.99674 4.00779 4.02116 4.02522 4.03221 4.04914 4.05620 4.06239 4.06579 4.08314 4.11335 4.11422 4.12168 4.14280 4.14353 4.15297 4.16799 4.17075 4.17970 4.18715 4.19712 4.20717 4.21720 4.22939 4.23048 4.23703 4.24829 4.27918 4.29021 4.30176 4.31115 4.31438 4.32249 4.32850 4.33629 4.34738 4.35818 4.36676 4.37455 4.38623 4.38988 4.39946 4.40445 4.42658 4.43758 4.45893 4.46410 4.48960 4.49883 4.63887 4.64170 4.64632 4.65198 4.65772 4.66572 4.67706 4.70151 4.70576 4.71286 4.72006 4.73926 4.74428 4.75384 4.76385 4.76940 4.77332 4.77601 4.78830 4.79397 4.80119 4.82642 4.85077 4.85761 4.86093 4.86705 4.87531 4.88435 4.88973 4.89467 4.90252 4.90970 4.91411 4.92275 4.92509 4.94004 4.94313 4.94740 4.94868 4.97554 4.98640 4.98862 5.02543 5.03231 5.03974 5.04320 5.04642 5.05219 5.06439 5.07458 5.08399 5.09489 5.10086 5.11842 5.12331 5.13541 5.14519 5.14718 5.16487 5.16840 5.17390 5.17973 5.18334 5.19633 5.20299 5.21752 5.22277 5.23585 5.24022 5.24881 5.26236 5.26955 5.27202 5.27726 5.28941 5.29281 5.29596 5.30413 5.30592 5.30897 5.31727 5.32390 5.32589 5.33777 5.34422 5.34590 5.35771 5.36258 5.36400 5.37378 5.37956 5.38287 5.39242 5.39865 5.40177 5.40567 5.41269 5.42425 5.42711 5.43286 5.44091 5.44385 5.44546 5.45591 5.46290 5.46455 5.46698 5.47907 5.48133 5.49095 5.49602 5.50216 5.51233 5.52606 5.53067 5.54352 5.55294 5.56732 5.56835 5.57414 5.57832 5.57901 5.58782 5.58906 5.59176 5.59725 5.59825 5.60286 5.60831 5.60960 5.61228 5.61860 5.62277 5.63287 5.63853 5.64074 5.64965 5.67174 5.68267 5.68970 5.69907 5.70854 5.72029 5.72126 5.73515 5.74428 5.75517 5.75806 5.76197 5.76427 5.77589 5.78287 5.80675 5.84278 5.85313 5.86525 5.87060 5.87748 5.91255 5.91963 5.93749 5.94137 5.95609 5.96785 5.98678 5.99070 6.00817 6.02667 6.03187 6.16340 6.46012 6.50953 6.55321 6.57733 6.59361 6.62333 6.65563 6.66043 6.66907 6.70503 6.71411 6.71913 6.73482 6.76914 6.80318 6.82046 6.82472 6.87314 6.88089 6.92741 6.94834 6.95261 6.95949 6.96333 6.97100 6.97469 6.99039 6.99786 7.00018 7.00536 7.00734 7.01014 7.01923 7.02742 7.03300 7.04126 7.05020 7.05953 7.06930 7.07410 7.08390 7.08898 7.09520 7.10907 7.11949 7.14134 7.14497 7.15011 7.15353 7.17575 7.21074 7.26999 7.32657 7.37891 7.42965 7.47790 7.48643 7.67390 8.07478 8.08200 14.36983 14.37512 14.37825 14.38273 14.38568 14.38777 14.38866 14.38974 14.39061 14.39557 14.39761 14.40068 14.40206 14.40575 14.40918 14.41175 14.41628 14.42374 14.42684 14.42989 14.43641 14.43893 14.44114 14.44252 14.44646 14.44937 14.45162 14.45448 14.46231 14.46704 14.46896 14.47036 14.47080 14.48029 14.48542 14.49119 14.50327 14.51734 14.52815 14.54232 14.55297 14.57857 14.59236 14.62057 14.66125 14.66494 14.66985 14.67847 14.67953 14.68469 14.68816 14.69076 14.69946 14.70434 14.71168 14.71321 14.73356 14.74659 14.80652 14.82812 14.90705 15.00513 15.05235 15.05540 15.05650 15.05925 15.06590 15.07218 15.07449 15.07728 15.07955 15.08211 15.09196 15.10154 15.10802 16.09152 19.36621 19.37446 19.38215 19.39086 19.39829 19.41351 19.42300 19.44881 19.46849 19.52612 19.54131 19.56809 19.60356 19.65085 19.66555 50.02049 50.02472 50.03198 50.03336 50.03582 50.04151 50.05532 50.06664 50.07664 50.07971 50.09199 50.11254 50.12084 50.12858 50.25204 67.00931 67.07418 67.08826 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 B F F F O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1.399839 -0.573305 -0.456695 -0.538026 -1.326860 0.448357 0.456651 -0.733642 0.280304 -0.843569 0.627457 0.442946 0.582948 -0.770960 0.300125 -0.882050 0.432173 -0.831683 0.413766 0.403055 -0.755306 0.307391 0.475688 -0.865815 0.471009 0.407295 -0.659898 0.312366 0.326499 -1.004832 0.467740 0.567004 -1.028321 0.450791 0.640097 -0.808487 0.309752 0.507062 -0.715262 0.378642 0.294287 -0.864326 0.435012 0.397686 -0.785664 0.298192 0.575122 0.474357 0.561088 -0.00000 -2.0816 0.2073 7.8892 8.1618 -117.6231 -137.4688 -130.0501 7.5378 -8.6027 10.8747 10.7576 -9.0881 -1.6695 7.5378 -8.6027 10.8747 -30.6801 -72.7077 125.2785 -45.1363 103.0273 16.9233 -38.2353 -5.1171 -13.6296 -28.4573 -3911.5007 -3051.8533 -2216.3361 128.8577 -259.7718 213.9500 207.1225 -4.0351 123.5377 -896.4072 -1065.8088 -956.2811 47.8804 73.6107 -90.0187 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HORCAJUELO LAMSABHI 19-Jul-2024 0 Single Point 15-agua-BF3/ CONF19 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1472.0067209 RMSD=7.544e-09 Dipole=-1.5960711,2.7714901,-0.287309 Quadrupole=-14.2857044,7.6394916,6.6462128,-0.5361086,-4.9569882,-3.8854458 PG=C01 [X(B1F3H30O15)] 0 1.487998135 -0.6453695897 -1.065511652 0 2.7878945863 -0.3241304225 -0.5592337439 0 1.3639698807 0.0204139271 -2.3294788714 0 1.4418132581 -2.0483764515 -1.3085245882 0 0.4433816045 -0.2953902874 -0.1540045118 0 -0.0191456917 -3.0259872779 -1.8022599461 0 -2.8575437753 0.6191284793 2.1123461988 0 -1.2510188618 2.2306457245 -3.1612184888 0 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