Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OH3O CONF205 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6956,-1.8675,1.0174;2.2831,2.8039,-2.6777;-3.3317,2.8913,1.2577;-.021,2.2986,1.0404;-.9852,2.2843,1.2043;2.5455,-2.5562,1.3733;2.3011,-2.5317,.4222;.0514,1.9722,.1102;3.0114,-3.3868,1.5091;2.0099,1.9313,-2.9778;2.5661,1.3085,-2.4642;-2.8066,2.1338,.98;-2.8786,2.1063,-.0007;-3.2323,-.6835,-2.4408;-3.2174,-.6969,-3.4023;-1.0155,-1.5191,-.5641;1.2858,.7557,2.4992;.7084,1.3732,1.8848;.8325,-.1734,2.6063;1.8964,-2.1683,-1.2438;.9423,-1.9339,-1.3577;2.0841,-2.8511,-1.8956;-.6535,-1.3385,-1.4596;-.4278,-.3789,-1.4541;2.1823,.5655,2.0381;3.4933,.0735,1.4135;3.4708,.2315,.4473;3.3533,-.8917,1.4837;-2.7964,1.885,-1.7315;-3.2484,2.4889,-2.3277;-3.047,.9735,-2.0159;.3594,-1.5705,2.7401;1.0931,-2.0617,2.3151;-.4109,-1.6909,2.1369;3.3488,.1404,-1.3795;2.8447,-.7042,-1.4161;4.2291,-.0779,-1.704;-3.6956,-.3024,1.7812;-3.6489,-.3045,2.7422;-3.4193,.6035,1.5205;-.1143,1.3198,-1.4466;-.9765,1.6751,-1.737;-2.0314,-2.7696,1.0423;.5772,1.6096,-2.0877;-2.4585,-1.2897,1.287;-2.3525,-1.015,-2.1777; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521579/Gau-282835.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521579/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF205/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 14H2OH3O CONF205 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 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 1 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 1.0078250 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 3 4 4 4 5 6 6 6 6 7 8 10 10 11 12 12 13 14 14 14 16 17 17 17 19 20 20 20 21 23 23 24 25 26 26 27 29 29 29 32 32 35 35 38 38 38 41 41 16 34 43 45 10 12 5 8 18 12 7 9 28 33 20 41 11 44 35 13 40 29 15 31 46 23 18 19 25 32 21 22 36 23 24 46 41 26 27 28 35 30 31 42 33 34 36 37 39 40 45 42 44 1.7565 1.7132 0.9629 0.9942 0.9624 0.9627 0.9781 0.9885 1.4496 1.8414 0.9823 0.962 1.8534 1.8003 1.7525 1.6961 0.9803 1.7171 1.7759 0.9838 1.7347 1.7468 0.9617 1.7205 0.9763 0.9826 1.0451 1.0394 1.0259 1.4811 0.9891 0.9625 1.7529 1.7062 0.9858 1.8728 1.7274 1.5332 0.9793 0.9778 1.8331 0.9615 0.9873 1.832 0.9799 0.9857 0.9843 0.9633 0.9621 0.9823 1.6582 0.9767 0.9864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 16 16 16 34 34 43 5 5 8 4 7 7 7 9 9 28 2 2 11 3 3 3 5 5 13 15 15 31 18 18 19 7 7 7 21 21 22 16 16 16 21 21 24 25 25 27 6 13 13 13 30 30 31 19 19 33 11 11 11 27 27 36 39 39 40 8 8 8 24 24 42 29 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 42 34 43 45 43 45 45 8 18 18 12 9 28 33 28 33 33 11 44 44 5 13 40 13 40 40 31 46 46 19 25 25 21 22 36 22 36 36 21 24 46 24 46 46 27 28 28 26 30 31 42 31 42 42 33 34 34 27 36 37 36 37 37 40 45 45 24 42 44 42 44 44 41 106.1157 110.1272 115.212 109.9514 109.7705 105.6598 103.0037 112.899 107.4897 162.9205 106.1872 98.2653 107.3933 123.7763 123.6374 94.2325 104.571 104.1866 94.7469 116.1109 105.6461 114.3104 101.3023 112.5528 105.0781 104.9936 104.5173 99.4028 110.3421 109.1535 105.174 112.4187 116.8514 98.1452 106.1581 108.2167 114.8649 103.0666 104.9646 92.6893 97.1935 158.6964 92.3874 109.2966 99.5052 103.1111 160.8369 120.8444 112.9831 93.6838 106.3788 122.4888 98.3634 101.2184 108.0334 104.9823 127.2531 108.4184 110.2478 96.5333 106.6337 105.127 104.6859 105.0787 105.0756 113.5746 102.6615 114.5237 101.3156 114.4117 108.5854 156.5979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A109 A110 6 4 10 12 1 4 17 20 23 17 26 14 6 1 20 12 10 1 14 6 4 10 12 1 4 17 20 23 17 26 14 6 1 20 12 10 1 14 7 8 11 13 16 18 19 21 24 25 27 31 33 34 36 40 44 45 46 7 8 11 13 16 18 19 21 24 25 27 31 33 34 36 40 44 45 46 20 41 35 29 23 17 32 23 41 26 35 29 32 32 35 38 41 38 23 20 41 35 29 23 17 32 23 41 26 35 29 32 32 35 38 41 38 23 1 1 1 1 3 1 3 2 6 2 1 6 2 2 3 6 6 2 3 1 1 1 1 3 1 3 2 6 2 1 6 2 2 3 6 6 2 3 -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 -2 179.157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.9188 171.3666 172.6337 180.4643 183.8627 186.8902 174.4107 182.1666 185.7911 173.2034 171.3813 166.5757 177.0059 175.3201 175.1864 168.0113 179.5755 168.6332 169.4004 172.3494 182.2674 185.118 181.5011 179.1985 177.4845 184.7954 181.8414 186.0967 190.3967 177.3716 185.3106 181.0905 173.4435 182.4824 176.8493 182.1901 182.3517 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 34 34 34 43 43 43 45 45 45 16 16 43 43 45 45 16 16 34 34 43 43 8 18 5 5 8 8 5 5 5 18 18 18 4 4 4 9 9 9 28 28 28 33 33 33 7 9 33 7 7 9 9 28 28 2 2 2 44 44 44 2 2 2 11 11 11 3 3 3 5 5 5 40 40 40 3 3 5 5 13 13 15 15 15 31 31 31 15 15 15 46 46 46 18 18 19 19 18 18 25 25 7 7 7 22 22 22 36 36 36 7 7 7 21 21 21 22 22 22 16 16 16 21 21 21 46 46 46 25 25 25 28 28 28 25 27 13 30 31 8 24 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 29 29 29 41 41 41 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 38 38 5 5 17 17 17 17 41 41 41 41 41 41 12 12 12 20 20 20 20 20 20 20 20 20 28 28 28 32 32 32 32 32 32 35 35 35 35 35 35 41 41 41 41 41 41 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 32 32 32 32 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 35 35 35 35 35 35 28 28 42 42 42 42 42 42 21 24 46 21 24 46 21 24 46 19 33 19 33 19 33 39 40 39 40 39 40 12 12 19 25 19 25 24 42 44 24 42 44 3 13 40 21 22 36 21 22 36 21 22 36 26 26 26 19 34 19 34 19 34 27 36 37 27 36 37 8 24 42 8 24 42 30 31 42 30 31 42 30 31 42 39 45 39 45 39 45 16 21 24 16 21 24 13 30 42 13 30 42 27 28 27 28 33 34 33 34 16 24 46 16 24 46 16 24 46 11 27 37 11 27 37 11 27 37 8 42 44 8 42 44 8 42 44 11 36 37 11 36 37 6 6 41 41 41 29 29 29 34.1057 -67.5171 -160.5612 -84.9008 173.4764 80.4323 156.1043 54.4815 -38.5626 59.6784 -46.788 178.4392 71.9728 -65.0118 -171.4782 -152.3371 -42.5199 -33.2793 76.5379 84.9652 -165.2177 -6.6613 -122.28 42.7899 158.515 -71.0762 44.6489 -75.2132 31.3451 148.8619 41.8249 148.3833 -94.0999 -125.6909 -11.8471 99.8837 129.5889 3.9817 -118.5404 -102.5903 131.8026 9.2805 -7.6515 -133.2586 104.2193 53.2756 169.1287 -55.0033 -87.4837 21.9709 145.939 -104.6064 11.029 120.4836 47.3099 158.3883 -86.3383 -57.1584 53.92 169.1935 -33.5031 -161.1018 83.4284 71.6522 -55.9464 -171.4163 1.0014 -128.3565 132.2351 -120.6331 110.009 10.6006 124.0757 -5.2823 -104.6907 -63.4857 -173.1906 72.373 -37.332 -179.2737 71.0214 -163.8096 -19.9986 91.2401 89.4691 -126.7199 -15.4812 176.8726 38.5771 -87.9801 -76.1123 145.5922 19.0349 -16.6992 -123.3363 100.7247 -5.9124 115.9227 6.5332 -0.8557 -110.2452 -9.4764 97.0394 -151.5924 121.8203 -131.6639 -20.2957 -114.2408 -7.7251 103.6431 -147.2973 -16.1904 91.8959 -31.5094 99.5975 -152.3162 88.356 -140.5372 -32.4509 20.7842 -88.0631 155.6242 -85.2892 165.8635 49.5509 113.751 4.9037 -111.409 36.9015 -79.974 173.4583 139.0712 22.1957 -84.3721 48.116 -64.4051 47.8592 178.4079 -66.0281 -67.0668 50.5136 171.3079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 516 A 788 531 1467.1856464177 46 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= 516 RedAO= T EigKep= 1.09D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 27 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00104 0.00228 0.00249 0.00259 0.00286 0.00324 0.00390 0.00421 0.00453 0.00486 0.00532 0.00582 0.00650 0.00731 0.00761 0.00882 0.01069 0.01272 0.01328 0.01474 0.01550 0.01688 0.02002 0.02060 0.02100 0.02221 0.02315 0.02471 0.02500 0.02669 0.02833 0.02981 0.03196 0.03249 0.03368 0.03418 0.03518 0.03580 0.03648 0.03833 0.03885 0.03987 0.04135 0.04144 0.04207 0.04340 0.04469 0.04623 0.04666 0.04756 0.04813 0.04891 0.05007 0.05199 0.05242 0.05333 0.05398 0.05425 0.05511 0.05581 0.05723 0.05771 0.05944 0.06005 0.06138 0.06234 0.06270 0.06335 0.06414 0.06555 0.06648 0.06709 0.06830 0.06868 0.06952 0.07045 0.07112 0.07178 0.07302 0.07385 0.07516 0.07663 0.07863 0.07966 0.08160 0.08233 0.08388 0.08470 0.08706 0.08897 0.09472 0.09697 0.09760 0.10364 0.10546 0.10843 0.11720 0.11957 0.12292 0.15329 0.33138 0.37244 0.37411 0.39480 0.42058 0.42687 0.43219 0.44035 0.44907 0.46656 0.46966 0.47929 0.48390 0.48507 0.49257 0.49397 0.49859 0.49963 0.50202 0.50470 0.51026 0.52071 0.54800 0.54890 0.54917 0.54952 0.54991 0.55049 0.55095 0.55156 0.59105 -9.86946582e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 3.36632 3.30443 1.82473 1.87144 1.82400 1.82510 1.85344 1.86684 2.81986 3.47071 1.86079 1.82361 3.47980 3.41125 3.34749 3.25668 1.85883 3.34829 3.36714 1.86240 3.33643 3.34864 1.82412 3.33906 1.85701 1.85790 1.95980 1.94818 1.92927 2.88268 1.87154 1.82424 3.34990 3.26330 1.86247 3.44395 3.32612 2.96886 1.85430 1.85292 3.47433 1.82345 1.86458 3.49354 1.85570 1.86135 1.86298 1.82553 1.82416 1.86026 3.24681 1.84800 1.85892 1.74803 1.94111 1.97800 1.99231 1.95829 1.84976 1.79820 2.01026 1.87168 2.84519 1.85749 1.72444 1.89294 2.19850 2.13476 1.60392 1.83679 1.92610 1.67662 2.02303 1.84492 1.96170 1.77767 1.95706 1.88028 1.93604 1.83760 1.72974 1.91677 1.90612 1.82697 1.93036 2.06354 1.68723 1.85475 1.88539 2.03525 1.85933 1.85707 1.69055 1.74307 2.58027 1.64365 1.94989 1.74403 1.80267 2.84444 2.06552 1.98084 1.62309 1.85914 2.18523 1.72373 1.77027 1.91138 1.83944 2.18976 1.88510 1.93480 1.68238 1.88691 1.84135 1.83565 1.91164 1.84346 1.86165 1.81380 2.09029 1.76559 1.99905 1.89720 2.72045 3.08637 2.99955 3.00574 3.04060 3.19939 3.19896 3.28311 3.05919 3.22922 3.27035 3.01519 2.94243 2.95936 3.07466 3.02954 3.06971 2.91388 3.08420 2.93714 2.93489 3.00932 3.13452 3.22973 3.20149 3.12433 3.08822 3.22911 3.09206 3.26876 3.33554 3.13197 3.23698 3.13632 3.04572 3.19733 3.11493 3.15840 3.15802 0.68782 -1.18016 -2.86420 -1.42130 2.99391 1.30987 2.79293 0.92495 -0.75909 1.01014 -0.86272 3.08040 1.20754 -1.08156 -2.95442 -2.60685 -0.64618 -0.66742 1.29326 1.53474 -2.78777 -0.12287 -2.15476 0.68974 2.69170 -1.31349 0.68848 -1.29273 0.53606 2.66204 0.78953 2.61832 -1.53889 -2.14588 -0.15320 1.85249 2.30282 0.12465 -2.05333 -1.69216 2.41287 0.23488 -0.07787 -2.25603 1.84917 0.85990 2.91536 -1.04263 -1.53687 0.41454 2.53373 -1.79804 0.18435 2.13576 1.06650 2.98059 -1.29158 -0.88816 1.02593 3.03694 -0.70560 -2.82651 1.46171 1.16282 -0.95808 -2.95304 -0.03414 -2.25945 2.28255 -2.15506 1.90282 0.16164 2.10195 -0.12336 -1.86454 -0.99746 -3.01220 1.33250 -0.68224 -3.02750 1.24094 -2.71128 -0.26991 1.71174 1.58982 -2.25199 -0.27034 3.12148 0.75694 -1.51896 -1.26010 2.65854 0.38265 -0.27186 -2.14759 1.76061 -0.11511 2.01620 0.09049 -0.01254 -1.93825 -0.23891 1.67424 -2.65195 2.05555 -2.31448 -0.35749 -2.02700 -0.11384 1.84315 -2.59348 -0.34913 1.56917 -0.61839 1.62596 -2.73892 1.48441 -2.55443 -0.63612 0.35244 -1.53869 2.72741 -1.60369 2.78837 0.77128 2.05741 0.16628 -1.85081 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0.00002 0.00013 -0.00005 0.00017 0.00001 -0.00016 0.00009 -0.00014 -0.00006 -0.00020 -0.00012 -0.00005 -0.00019 -0.00014 -0.00002 -0.00021 -0.00001 -0.00013 -0.00003 -0.00004 0.00019 0.00001 -0.00014 -0.00018 0.00000 0.00016 0.00010 -0.00019 -0.00013 0.00043 0.00012 -0.00006 0.00008 -0.00005 -0.00011 -0.00022 -0.00020 -0.00026 -0.00037 -0.00037 -0.00044 -0.00054 -0.00021 -0.00019 -0.00026 -0.00024 -0.00023 -0.00021 0.00017 0.00046 -0.00008 0.00021 0.00014 0.00043 0.00004 0.00014 -0.00015 -0.00005 -0.00005 0.00005 -0.00013 -0.00005 -0.00001 -0.00027 -0.00019 -0.00016 0.00011 0.00002 0.00036 0.00011 0.00021 0.00023 -0.00009 0.00002 0.00004 -0.00000 0.00010 0.00012 0.00068 0.00048 0.00084 0.00017 0.00011 0.00018 0.00012 0.00005 -0.00001 0.00015 0.00026 0.00017 0.00023 0.00034 0.00025 -0.00049 -0.00020 -0.00035 -0.00039 -0.00010 -0.00025 -0.00039 -0.00037 -0.00026 -0.00026 -0.00024 -0.00013 -0.00007 -0.00005 0.00006 0.00010 -0.00017 -0.00011 -0.00038 -0.00021 -0.00048 0.00037 0.00022 0.00031 0.00013 -0.00002 0.00007 -0.00010 -0.00003 -0.00007 0.00006 0.00012 0.00008 -0.00010 -0.00012 0.00004 0.00002 0.00016 0.00016 0.00004 0.00004 0.00003 0.00013 0.00029 -0.00002 0.00008 0.00024 -0.00020 -0.00011 0.00005 -0.00029 0.00004 -0.00012 -0.00021 0.00012 -0.00004 -0.00034 -0.00001 -0.00017 0.00039 0.00025 0.00019 0.00014 0.00000 -0.00006 0.00019 0.00005 -0.00001 0.00008 -0.00000 -0.00002 0.00002 -0.00005 -0.00008 -0.00094 -0.00080 0.00013 0.00018 0.00005 -0.00009 -0.00022 -0.00005 3.36624 3.30465 1.82473 1.87145 1.82401 1.82510 1.85343 1.86681 2.81982 3.47122 1.86079 1.82362 3.48019 3.41189 3.34763 3.25708 1.85884 3.34825 3.36713 1.86243 3.33634 3.34848 1.82413 3.33892 1.85703 1.85791 1.95983 1.94814 1.92926 2.88283 1.87155 1.82426 3.35030 3.26341 1.86246 3.44389 3.32617 2.96891 1.85427 1.85290 3.47483 1.82346 1.86461 3.49384 1.85566 1.86134 1.86295 1.82553 1.82416 1.86026 3.24658 1.84798 1.85893 1.74793 1.94102 1.97819 1.99255 1.95798 1.84984 1.79817 2.01021 1.87164 2.84539 1.85747 1.72430 1.89277 2.19843 2.13496 1.60405 1.83681 1.92600 1.67685 2.02293 1.84495 1.96177 1.77755 1.95680 1.88072 1.93624 1.83762 1.72985 1.91681 1.90614 1.82704 1.93038 2.06351 1.68742 1.85468 1.88543 2.03513 1.85949 1.85713 1.69034 1.74305 2.58020 1.64379 1.94975 1.74404 1.80269 2.84447 2.06550 1.98093 1.62312 1.85911 2.18530 1.72359 1.77026 1.91137 1.83942 2.19009 1.88506 1.93458 1.68241 1.88677 1.84139 1.83573 1.91165 1.84387 1.86145 1.81394 2.09019 1.76570 1.99915 1.89719 2.72034 3.08639 2.99940 3.00540 3.04055 3.19953 3.19898 3.28324 3.05914 3.22940 3.27036 3.01503 2.94252 2.95922 3.07461 3.02934 3.06959 2.91383 3.08401 2.93700 2.93487 3.00912 3.13451 3.22959 3.20146 3.12430 3.08841 3.22913 3.09193 3.26857 3.33555 3.13213 3.23709 3.13613 3.04559 3.19775 3.11505 3.15833 3.15810 0.68777 -1.18027 -2.86442 -1.42150 2.99365 1.30950 2.79256 0.92452 -0.75964 1.00993 -0.86291 3.08014 1.20730 -1.08179 -2.95463 -2.60668 -0.64572 -0.66751 1.29346 1.53488 -2.78734 -0.12283 -2.15461 0.68959 2.69165 -1.31353 0.68852 -1.29286 0.53601 2.66202 0.78925 2.61812 -1.53905 -2.14577 -0.15318 1.85284 2.30292 0.12486 -2.05310 -1.69224 2.41288 0.23492 -0.07787 -2.25593 1.84929 0.86058 2.91585 -1.04179 -1.53670 0.41465 2.53391 -1.79792 0.18440 2.13575 1.06665 2.98084 -1.29142 -0.88793 1.02626 3.03719 -0.70610 -2.82671 1.46137 1.16243 -0.95818 -2.95329 -0.03453 -2.25983 2.28230 -2.15532 1.90257 0.16151 2.10188 -0.12341 -1.86447 -0.99735 -3.01237 1.33239 -0.68262 -3.02771 1.24046 -2.71091 -0.26969 1.71205 1.58995 -2.25201 -0.27028 3.12138 0.75690 -1.51903 -1.26004 2.65867 0.38273 -0.27196 -2.14771 1.76066 -0.11509 2.01636 0.09066 -0.01250 -1.93821 -0.23888 1.67437 -2.65167 2.05553 -2.31440 -0.35726 -2.02720 -0.11395 1.84320 -2.59377 -0.34910 1.56906 -0.61860 1.62607 -2.73896 1.48407 -2.55444 -0.63628 0.35283 -1.53844 2.72760 -1.60355 2.78837 0.77122 2.05760 0.16634 -1.85082 0.59862 -1.41230 3.00278 2.39576 0.38484 -1.48327 0.94147 -1.07075 0.81328 3.05132 -1.18222 -1.14543 0.78286 2.89328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001037 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.848786e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 3 4 4 4 5 6 6 6 6 7 8 10 10 11 12 12 13 14 14 14 16 17 17 17 19 20 20 20 21 23 23 24 25 26 26 27 29 29 29 32 32 35 35 38 38 38 41 41 16 34 43 45 10 12 5 8 18 12 7 9 28 33 20 41 11 44 35 13 40 29 15 31 46 23 18 19 25 32 21 22 36 23 24 46 41 26 27 28 35 30 31 42 33 34 36 37 39 40 45 42 44 1.7814 1.7486 0.9656 0.9903 0.9652 0.9658 0.9808 0.9879 1.4922 1.8366 0.9847 0.965 1.8414 1.8052 1.7714 1.7234 0.9837 1.7718 1.7818 0.9855 1.7656 1.772 0.9653 1.767 0.9827 0.9832 1.0371 1.0309 1.0209 1.5254 0.9904 0.9653 1.7727 1.7269 0.9856 1.8225 1.7601 1.5711 0.9813 0.9805 1.8385 0.9649 0.9867 1.8487 0.982 0.985 0.9858 0.966 0.9653 0.9844 1.7181 0.9779 0.9837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 16 16 16 34 34 43 5 5 8 4 7 7 7 9 9 28 2 2 11 3 3 3 5 5 13 15 15 31 18 18 19 7 7 7 21 21 22 16 16 16 21 21 24 25 25 27 6 13 13 13 30 30 31 19 19 33 11 11 11 27 27 36 39 39 40 8 8 8 24 24 42 29 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 42 34 43 45 43 45 45 8 18 18 12 9 28 33 28 33 33 11 44 44 5 13 40 13 40 40 31 46 46 19 25 25 21 22 36 22 36 36 21 24 46 24 46 46 27 28 28 26 30 31 42 31 42 42 33 34 34 27 36 37 36 37 37 40 45 45 24 42 44 42 44 44 41 100.1548 111.2175 113.331 114.1512 112.2017 105.9836 103.0291 115.1796 107.2396 163.0174 106.4262 98.8029 108.4577 125.9649 122.313 91.898 105.2406 110.3576 96.0635 115.9113 105.7064 112.3969 101.8528 112.1314 107.7322 110.9272 105.2865 99.1065 109.8231 109.2129 104.6778 110.6014 118.2323 96.6709 106.2693 108.0247 116.6112 106.5317 106.4022 96.8614 99.8707 147.8385 94.1742 111.7205 99.9253 103.2855 162.9744 118.3456 113.4938 92.9964 106.5206 125.2043 98.7622 101.4288 109.5142 105.392 125.4638 108.0081 110.8561 96.3936 108.1118 105.5017 105.1749 109.5288 105.6224 106.6645 103.9234 119.7647 101.1609 114.5369 108.7014 155.8705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A109 6 4 10 12 1 4 17 20 23 17 26 14 6 1 20 12 10 1 14 6 4 10 12 1 4 17 20 23 17 26 14 6 1 20 12 10 1 7 8 11 13 16 18 19 21 24 25 27 31 33 34 36 40 44 45 46 7 8 11 13 16 18 19 21 24 25 27 31 33 34 36 40 44 45 20 41 35 29 23 17 32 23 41 26 35 29 32 32 35 38 41 38 23 20 41 35 29 23 17 32 23 41 26 35 29 32 32 35 38 41 38 1 1 1 1 3 1 3 2 6 2 1 6 2 2 3 6 6 2 3 1 1 1 1 3 1 3 2 6 2 1 6 2 2 3 6 6 2 -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 -2 176.8363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.8613 172.2161 174.2133 183.3117 183.2871 188.1082 175.2786 185.0207 187.3774 172.7578 168.5887 169.5587 176.1653 173.5797 175.8817 166.9531 176.7117 168.286 168.1569 172.4216 179.5947 185.0497 183.4321 179.0111 176.9419 185.0146 177.1622 187.2859 191.1125 179.4489 185.4656 179.6978 174.5069 183.1933 178.4723 180.9627 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 D134 D135 D136 D137 D138 D139 D140 D141 34 34 34 43 43 43 45 45 45 16 16 43 43 45 45 16 16 34 34 43 43 8 18 5 5 8 8 5 5 5 18 18 18 4 4 4 9 9 9 28 28 28 33 33 33 7 9 33 7 7 9 9 28 28 2 2 2 44 44 44 2 2 2 11 11 11 3 3 3 5 5 5 40 40 40 3 3 5 5 13 13 15 15 15 31 31 31 15 15 15 46 46 46 18 18 19 19 18 18 25 25 7 7 7 22 22 22 36 36 36 7 7 7 21 21 21 22 22 22 16 16 16 21 21 21 46 46 46 25 25 25 28 28 28 25 27 13 30 31 8 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 29 29 29 41 41 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 38 38 5 5 17 17 17 17 41 41 41 41 41 41 12 12 12 20 20 20 20 20 20 20 20 20 28 28 28 32 32 32 32 32 32 35 35 35 35 35 35 41 41 41 41 41 41 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 32 32 32 32 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 35 35 35 35 35 35 28 28 42 42 42 42 42 21 24 46 21 24 46 21 24 46 19 33 19 33 19 33 39 40 39 40 39 40 12 12 19 25 19 25 24 42 44 24 42 44 3 13 40 21 22 36 21 22 36 21 22 36 26 26 26 19 34 19 34 19 34 27 36 37 27 36 37 8 24 42 8 24 42 30 31 42 30 31 42 30 31 42 39 45 39 45 39 45 16 21 24 16 21 24 13 30 42 13 30 42 27 28 27 28 33 34 33 34 16 24 46 16 24 46 16 24 46 11 27 37 11 27 37 11 27 37 8 42 44 8 42 44 8 42 44 11 36 37 11 36 37 6 6 41 41 41 29 29 39.409 -67.618 -164.1068 -81.4344 171.5386 75.0498 160.023 52.996 -43.4928 57.877 -49.4301 176.4939 69.1868 -61.9689 -169.276 -149.3616 -37.0231 -38.2405 74.0981 87.9343 -159.7272 -7.0397 -123.4585 39.519 154.223 -75.2573 39.4467 -74.0682 30.7137 152.5234 45.2365 150.0184 -88.1719 -122.9498 -8.7777 106.1397 131.9417 7.1421 -117.6471 -96.9534 138.247 13.4579 -4.4614 -129.261 105.9498 49.2688 167.0381 -59.7383 -88.0562 23.7515 145.1723 -103.0199 10.5625 122.3703 61.1057 170.775 -74.0024 -50.888 58.7812 174.0039 -40.4282 -161.9469 83.75 66.6249 -54.8939 -169.197 -1.9561 -129.457 130.7807 -123.4756 109.0235 9.2612 120.4331 -7.0678 -106.8301 -57.1502 -172.5864 76.3466 -39.0896 -173.4632 71.1006 -155.3451 -15.4645 98.0754 91.0899 -129.0295 -15.4896 178.8474 43.3692 -87.0297 -72.1986 152.3232 21.9243 -15.5764 -123.0476 100.8758 -6.5954 115.5197 5.185 -0.7186 -111.0533 -13.6886 95.9271 -151.9458 117.7745 -132.6098 -20.4827 -116.1383 -6.5225 105.6045 -148.5956 -20.0039 89.907 -35.4312 93.1605 -156.9285 85.0505 -146.3578 -36.4469 20.1933 -88.1602 156.269 -91.8847 159.7618 44.191 117.8808 9.5273 -106.0435 34.2938 -80.9188 172.0479 137.2653 22.0527 -84.9806 53.996 -61.3036 46.5899 174.8177 -67.7393 -65.6231 44.8675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0482278118 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 0 239.99100000000004 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9.345535 0.965305 0.000000 3.102057 7.766399 2.312876 3.853507 2.988915 6.870717 6.757983 4.056022 7.674875 7.347131 7.385023 1.765563 2.269014 4.285581 5.238976 3.765136 4.898516 4.292894 4.545118 6.702705 5.859723 7.390633 4.436111 4.286239 5.692309 7.013119 7.100439 7.000723 3.673062 4.367475 3.726021 4.641584 5.401436 3.949231 7.555492 7.213105 8.508585 0.984406 1.548663 0.000000 4.559064 3.226461 4.484208 2.699475 2.972355 5.580592 5.049900 1.723362 6.493018 2.738949 2.932535 3.723258 3.217052 3.857146 4.267398 3.199795 4.256610 3.477410 4.468035 4.155185 3.517323 4.839537 2.742590 1.760104 4.233411 4.760064 4.218219 5.063183 2.770172 3.504634 3.029206 5.203972 5.269163 4.845454 3.771397 3.729609 4.687284 5.243234 5.917756 4.614316 0.000000 4.769432 3.734258 4.010011 3.046236 3.043306 6.416456 5.874093 2.176546 7.323198 3.299466 3.699926 3.331920 2.626835 3.372179 3.775273 3.485806 4.945180 4.076334 5.119682 4.914883 4.172561 5.524216 3.063639 2.172702 5.056932 5.702120 5.190212 5.993043 1.848702 2.530921 2.224188 5.797091 5.963639 5.326225 4.706870 4.636730 5.600717 5.031400 5.772537 4.341643 0.977918 0.000000 0.965606 8.238936 5.868375 5.554461 5.243097 4.703249 4.511870 5.415122 5.193395 7.514694 7.205210 5.026248 5.127120 4.289835 5.050934 2.313173 5.172150 5.150399 4.288485 4.679405 3.987171 5.093026 3.217077 3.873986 5.566282 6.304891 6.408680 5.783859 5.602674 6.482709 5.083195 3.263344 3.548954 2.317710 6.729527 5.987160 7.502708 3.144067 3.568051 3.737229 5.357847 5.535623 0.000000 5.385758 2.293676 5.338959 3.347579 3.779836 5.825645 5.230854 2.370831 6.703106 1.771838 2.115462 4.637304 4.094514 4.426794 4.655983 3.895373 4.765862 4.057082 5.072316 4.169461 3.688872 4.778202 3.266706 2.345991 4.554075 4.798361 4.098987 5.173259 3.418756 3.996016 3.672621 5.856132 5.794198 5.579021 3.312859 3.423401 4.144808 6.222055 6.897574 5.596256 0.983701 1.594014 6.144437 0.000000 0.990321 7.772775 4.344825 4.443384 3.949951 5.253803 5.122418 4.442013 5.931775 7.165156 6.975003 3.541695 3.773598 4.003067 4.917585 2.356142 4.527327 4.281338 3.797512 5.229367 4.441405 5.824555 3.291613 3.585719 5.130303 6.181017 6.301387 5.879197 4.592589 5.465187 4.270135 3.240648 3.837765 2.312393 6.739396 6.167910 7.617641 1.718140 2.234423 2.198183 4.675259 4.722118 1.561975 5.588512 0.000000 3.459178 6.028121 5.275879 5.141486 4.879908 6.169881 5.479709 4.456084 6.869538 5.228827 5.358223 4.455951 3.818446 0.982689 1.548425 2.171655 6.138211 5.589952 5.766707 4.384613 3.410550 4.635395 1.822460 2.134058 6.293574 6.811017 6.392380 6.642006 2.992544 3.687315 2.153469 5.617906 5.694394 4.795994 5.800987 5.196101 6.604692 4.357598 5.281187 4.243174 3.325614 3.077842 3.735225 3.891884 3.596756 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.117,-2.1519,1.4857;-1.4659,4.2203,-1.4798;3.9413,-.4451,-2.3948;.6092,.0066,-2.5332;1.5259,-.2994,-2.3661;-3.2541,-1.8443,1.093;-2.9571,-1.0405,1.5783;.4958,.7381,-1.8789;-3.9173,-2.2698,1.6501;-1.3146,3.872,-.5924;-2.0406,3.2259,-.4409;3.2426,-.4382,-1.7281;3.347,.4123,-1.2411;2.9869,1.3499,2.3669;2.9803,2.1413,2.9194;.6439,-.4404,1.6272;-1.2313,-1.6748,-2.1126;-.4565,-1.0012,-2.2589;-1.0485,-2.2405,-1.2703;-2.2997,.5151,2.1126;-1.3103,.509,2.0682;-2.5288,.8284,2.9965;.3931,.4971,1.7847;.4213,.944,.9067;-2.0872,-1.161,-1.8984;-3.4494,-.5699,-1.3855;-3.3483,.3532,-1.0685;-3.5547,-1.0826,-.5564;3.3119,1.9111,-.2964;3.9879,2.5776,-.4694;3.3086,1.7613,.6789;-1.0026,-3.0563,.0178;-1.7951,-2.7194,.4898;-.2329,-2.7696,.5616;-3.1825,1.903,-.0933;-2.904,1.4733,.7491;-4.0689,2.2488,.074;3.4491,-2.4409,.1412;3.4531,-3.2823,-.3319;3.4141,-1.7511,-.5602;.5568,1.8721,-.5827;1.4958,2.1438,-.5517;1.2199,-2.5591,2.3552;-.0042,2.6795,-.6134;1.9808,-2.2828,1.0194;2.0446,1.0833,2.2851; 0.3146761 0.2306532 0.1957809 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= 529 528 529 529 529 MxSgAt= 46 MxSgA2= 46. 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= 516 RedAO= T EigKep= 1.08D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 529 528 528 528 529 MxSgAt= 46 MxSgA2= 46. 1 1.27370170e-01 1.41491434e+00 1.89505510e+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 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 1 0.001242476 0.000830603 -0.000565253 0.001091205 0.003388059 0.000039748 -0.001738650 0.002351792 0.001442035 0.000366681 0.002194286 0.000268028 -0.002499747 0.000291218 0.000254498 -0.000231435 0.001986245 0.002338122 -0.000192855 0.000102357 -0.002633716 0.000008394 -0.000664290 -0.001432176 0.001368478 -0.002670795 0.000774716 -0.001062602 0.000026007 -0.002812826 0.001766309 -0.002391202 0.001849460 0.001843295 -0.001178136 0.001056022 0.000229371 0.000045954 -0.002375893 -0.002433188 0.000148158 0.001986105 -0.000847059 -0.000550972 -0.004193764 -0.000822094 -0.000498295 0.001233111 0.000720571 -0.000169402 0.001214307 0.001339161 -0.000901513 0.001342010 0.000897656 0.002403537 -0.000404332 0.001303670 0.000899718 0.001344367 -0.001928454 0.000259242 -0.000425020 0.000789316 -0.002166544 -0.001969035 -0.000951043 -0.000509884 -0.000923340 0.000204146 0.001246736 -0.000125275 -0.002282941 0.000776809 0.001008412 0.002175027 0.000809718 0.000649437 0.000376023 0.000646600 -0.002336124 -0.000587404 -0.002420079 0.000486615 0.001905415 0.000071967 0.001888420 -0.001674094 0.002519732 -0.001810527 -0.000553440 -0.000758558 -0.000478779 -0.000605779 -0.001162032 0.002211515 0.001779204 -0.000665600 -0.000693633 -0.001372134 -0.000412590 -0.000712643 -0.000765410 0.001995410 0.000551304 -0.001130136 -0.001731042 0.000404677 0.002851753 -0.000188647 -0.000941450 -0.001882949 -0.001654269 -0.001330711 -0.000701928 -0.000387748 0.003751798 0.000664626 0.002842741 -0.000869792 0.000976276 -0.000404482 -0.000190642 -0.001808144 0.000724625 -0.000153639 -0.000858571 -0.002971629 -0.000129472 -0.000622890 -0.000100542 0.000020852 -0.000158866 -0.000392738 -0.000142186 0.003812758 -0.001610522 0.001534671 0.004193764 0.001494191 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67152672403 -1147.67152752580 -0.000000801766 -1147.67152752265 0.000000003149 -1147.67152753812 -0.000000015467 -1147.67152753817 -0.000000000056 -1147.67152753821 -0.000000000032 -1147.67152754 6 1.143723228583e+03 -5.599626044489e+03 1.855466839084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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) PT32196.800S Tue Nov 5 17:01:18 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 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 H -0.812603 0.311468 0.341164 -0.788073 0.386990 -0.742010 0.398525 0.406600 0.354832 -0.718919 0.413402 -0.750023 0.435041 -0.721698 0.319339 0.444903 -0.764404 0.570842 0.483586 -0.773151 0.456591 0.339451 -0.857799 0.412504 0.488046 -0.725671 0.399094 0.359160 -0.762921 0.349293 0.419068 -0.770062 0.389749 0.440758 -0.751776 0.429498 0.340798 -0.749485 0.319104 0.430733 -0.852079 0.408030 0.330513 0.473593 0.479182 0.408815 1.00000 -19.16786 -19.13434 -19.13425 -19.13382 -19.13300 -19.13264 -19.13228 -19.12723 -19.12657 -19.12642 -19.12542 -19.12468 -19.12398 -19.12383 -19.12106 -1.07241 -1.03466 -1.03232 -1.02774 -1.02367 -1.02292 -1.01990 -1.01834 -1.01328 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0.30920 0.31475 0.32317 0.32783 0.33677 0.34007 0.34861 0.35115 0.36521 0.37272 0.37784 0.40047 0.40773 0.41693 0.42352 0.44489 0.45187 0.46278 0.46744 0.47081 0.47797 0.49043 0.50661 0.51519 0.51586 0.52151 0.53137 0.53746 0.53971 0.55163 0.56171 0.56542 0.56974 0.57410 0.57790 0.58075 0.59082 0.59193 0.60268 0.60939 0.61751 0.62301 0.62848 0.63630 0.64120 0.65495 0.65918 0.66151 0.66985 0.68143 0.68167 0.68792 0.70210 0.73750 0.75455 0.94828 0.94969 0.95859 0.96445 0.96762 0.96971 0.97964 0.98595 0.99142 0.99509 0.99971 1.00412 1.00666 1.01305 1.01936 1.02436 1.02788 1.03395 1.04106 1.05496 1.05867 1.06424 1.06747 1.07505 1.08010 1.08314 1.09020 1.09407 1.09762 1.10789 1.11032 1.11633 1.11937 1.12331 1.13636 1.14023 1.14163 1.15206 1.15500 1.16472 1.16568 1.17095 1.18131 1.18978 1.20965 1.22548 1.23160 1.23633 1.24690 1.26328 1.27731 1.27943 1.28691 1.29117 1.29829 1.30335 1.31179 1.31517 1.32322 1.32928 1.33773 1.33937 1.34905 1.35752 1.35968 1.37045 1.37966 1.38085 1.39443 1.39719 1.40713 1.41607 1.41759 1.42973 1.44422 1.44631 1.45668 1.45818 1.46948 1.48227 1.49761 1.50752 1.51642 1.51873 1.53599 1.55289 1.56296 1.56847 1.57528 1.58012 1.58906 1.59257 1.60248 1.60811 1.61158 1.61761 1.62579 1.63347 1.64587 1.65533 1.65602 1.66361 1.67872 1.68371 1.69636 1.71329 1.71746 1.72612 1.73047 1.75145 1.76668 1.77493 1.78540 1.80074 1.81397 1.82144 1.85241 1.85854 1.87484 1.89032 1.93021 2.01565 2.01722 2.02707 2.03173 2.03639 2.04277 2.04728 2.05268 2.05626 2.18726 2.20399 2.22560 2.23667 2.24773 2.25671 2.27177 2.28253 2.29600 2.29898 2.32136 2.32685 2.34036 2.35224 2.36353 2.37800 2.40982 2.43456 2.45227 2.46227 2.48475 2.49176 2.54571 2.55464 2.57943 2.58488 2.58736 2.59829 2.60679 2.61827 2.62441 2.63728 2.67693 2.69486 2.70708 2.70991 2.71907 2.73180 2.74219 2.74584 2.75125 2.75949 2.77267 2.78843 2.79222 2.80309 2.81941 2.83226 2.84618 2.84902 2.87510 2.88298 2.90712 2.94678 3.06431 3.06859 3.07759 3.08647 3.08826 3.08892 3.09763 3.10343 3.10946 3.11263 3.11873 3.12358 3.12458 3.12843 3.13691 3.14075 3.14168 3.14877 3.15149 3.15252 3.15635 3.16026 3.16557 3.17161 3.17742 3.18737 3.20510 3.22871 3.27582 3.28351 3.29681 3.30241 3.30440 3.30984 3.31859 3.32066 3.32533 3.33236 3.33526 3.34143 3.34963 3.35716 3.36718 3.38836 3.54529 3.67075 3.68605 3.69061 3.69982 3.70474 3.70864 3.71575 3.72421 3.73303 3.74437 3.74641 3.75354 3.76498 3.79245 3.88343 3.89757 3.90360 3.90623 3.91802 3.91912 3.92325 3.93094 3.93374 3.94317 3.94695 3.95375 3.95853 3.96090 3.98378 4.01924 4.97378 4.98883 4.99772 5.00981 5.01770 5.02353 5.03083 5.03813 5.05658 5.07100 5.07661 5.10850 5.11525 5.17045 5.25138 5.37877 5.38218 5.39285 5.39823 5.41986 5.43143 5.44725 5.45242 5.46449 5.47228 5.48843 5.50114 5.51752 5.52366 5.64652 5.64834 5.65542 5.66663 5.66815 5.66969 5.67565 5.67879 5.68638 5.69395 5.70002 5.72395 5.72974 5.73972 5.77697 5.79893 49.87379 49.87975 49.88388 49.88963 49.90739 49.90976 49.91391 49.91734 49.92361 49.93397 49.93853 49.94649 49.95403 49.96485 49.97784 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 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 H -0.793666 0.318567 0.335971 -0.791930 0.389504 -0.740102 0.392943 0.403597 0.357473 -0.735469 0.412678 -0.739590 0.430095 -0.724261 0.322014 0.468315 -0.727445 0.566125 0.477192 -0.758828 0.432468 0.343506 -0.865625 0.423942 0.488148 -0.733061 0.395092 0.360404 -0.751024 0.352171 0.407954 -0.769222 0.392413 0.431726 -0.740576 0.422701 0.338648 -0.747272 0.321347 0.422565 -0.823684 0.393051 0.330206 0.456924 0.457224 0.396792 1.00000 6.07906608e-03 1.40048604e+00 1.92434163e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0155 3.5597 4.8912 6.0494 -45.1288 -77.2190 -81.9993 -0.0661 -32.7658 -8.0738 22.9869 -9.1033 -13.8836 -0.0661 -32.7658 -8.0738 -22.6556 23.8886 85.3806 46.2508 74.2475 5.1650 4.5652 18.3857 7.1032 45.5247 -2804.2498 -2281.2218 -1323.6302 126.6538 -648.2982 -54.4974 -170.1410 -184.7009 -11.9130 -539.2565 -637.0250 -441.9061 -5.0602 2.2712 -18.3539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6715275 3.542E-9 9.881E-6 6.589855,7.3335351,-13.9233901,-24.0644183,-10.6532738,-3.6826729 C01 [X(H31O15)] -0.1324983 -1.0445719 -2.1344326 -0.000012920 -0.000006090 -0.000011729 0.000004221 0.000003929 -0.000000178 0.000003259 0.000002815 0.000000742 -0.000007712 0.000008645 0.000010982 0.000020559 -0.000002551 -0.000002774 -0.000001800 -0.000017470 0.000006810 0.000002988 0.000000627 0.000012997 0.000007637 -0.000015690 0.000018755 0.000003262 -0.000003753 -0.000009394 -0.000002556 0.000006388 0.000013301 0.000005156 0.000004640 -0.000003475 -0.000034320 -0.000010945 0.000008886 0.000005252 0.000004204 -0.000005444 -0.000005132 0.000011452 -0.000005449 0.000000799 0.000002084 -0.000005360 -0.000012239 0.000001011 -0.000021988 0.000012541 -0.000013592 0.000023479 -0.000009485 0.000005695 -0.000019310 -0.000009334 0.000001971 -0.000007416 -0.000000366 0.000001842 0.000012253 0.000006253 -0.000000474 -0.000018033 -0.000006963 0.000000444 -0.000011960 -0.000001226 -0.000011590 0.000019347 0.000006169 0.000009567 0.000003358 -0.000018693 0.000003967 -0.000007227 0.000014784 -0.000018493 0.000006781 -0.000008787 0.000007190 0.000013292 0.000007013 0.000003144 -0.000009910 0.000001712 0.000005077 0.000004132 -0.000000655 0.000004787 0.000000091 -0.000002583 -0.000004561 -0.000002407 0.000006782 -0.000017398 0.000004731 -0.000014169 -0.000000172 -0.000002852 -0.000003667 0.000008278 0.000002211 -0.000006853 -0.000022968 0.000002128 0.000014528 0.000024757 -0.000007171 0.000000891 0.000011026 0.000001907 0.000012872 0.000001924 -0.000007094 -0.000001979 -0.000012045 -0.000005293 0.000002594 0.000005144 -0.000000203 -0.000003610 -0.000006744 -0.000008192 0.000016437 0.000015812 0.000002494 0.000005574 -0.000001443 -0.000012584 -0.000002817 0.000000343 -0.000004875 -0.000001762 0.000004624 0.000018194 0.000008344 0.000004592 0.000003447 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7564,-1.9456,1.1165;2.44,2.7455,-2.9399;-3.4243,2.8661,1.2359;-.1026,2.3362,1.1268;-1.0737,2.2911,1.2566;2.5917,-2.5834,1.3233;2.353,-2.5744,.368;.0089,2.0635,.1839;3.0479,-3.4187,1.4827;2.0597,1.8662,-3.058;2.6164,1.2681,-2.5104;-2.8787,2.1166,.9651;-2.9236,2.0956,-.0192;-3.1123,-.6966,-2.508;-3.0735,-.8282,-3.4635;-1.0247,-1.4383,-.4264;1.2938,.7693,2.5362;.6939,1.3874,1.9587;.8534,-.1583,2.6288;1.8899,-2.1868,-1.2973;.9429,-1.8997,-1.3378;1.9945,-2.87,-1.9711;-.6474,-1.2274,-1.3095;-.4248,-.2674,-1.2949;2.1687,.592,2.0409;3.4878,.0623,1.3719;3.4919,.2189,.4032;3.3374,-.904,1.4433;-2.8084,1.9284,-1.7795;-3.309,2.5412,-2.3317;-3.0215,1.0209,-2.1032;.4142,-1.6147,2.7426;1.1466,-2.0756,2.2784;-.3834,-1.7624,2.1838;3.4165,.0988,-1.4298;2.9078,-.745,-1.4637;4.3003,-.1194,-1.7532;-3.7959,-.3199,1.8427;-3.8566,-.2794,2.8052;-3.5036,.5781,1.5649;-.1015,1.4578,-1.4258;-.9654,1.7887,-1.743;-2.0968,-2.8475,1.062;.5886,1.6952,-2.0853;-2.5222,-1.3812,1.3917;-2.2344,-.9824,-2.1713; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 14H2OH3O CONF205 water EM64L-G16RevC.01 132 C1[X(H31O15)] 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7564,-1.9456,1.1165;2.44,2.7455,-2.9399;-3.4243,2.8661,1.2359;-.1026,2.3362,1.1268;-1.0737,2.2911,1.2566;2.5917,-2.5834,1.3233;2.353,-2.5744,.368;.0089,2.0635,.1839;3.0479,-3.4187,1.4827;2.0597,1.8662,-3.058;2.6164,1.2681,-2.5104;-2.8787,2.1166,.9651;-2.9236,2.0956,-.0192;-3.1123,-.6966,-2.508;-3.0735,-.8282,-3.4635;-1.0247,-1.4383,-.4264;1.2938,.7693,2.5362;.6939,1.3874,1.9587;.8534,-.1583,2.6288;1.8899,-2.1868,-1.2973;.9429,-1.8997,-1.3378;1.9945,-2.87,-1.9711;-.6474,-1.2274,-1.3095;-.4248,-.2674,-1.2949;2.1687,.592,2.0409;3.4878,.0623,1.3719;3.4919,.2189,.4032;3.3374,-.904,1.4433;-2.8084,1.9284,-1.7795;-3.309,2.5412,-2.3317;-3.0215,1.0209,-2.1032;.4142,-1.6147,2.7426;1.1466,-2.0756,2.2784;-.3834,-1.7624,2.1838;3.4165,.0988,-1.4298;2.9078,-.745,-1.4637;4.3003,-.1194,-1.7532;-3.7959,-.3199,1.8426;-3.8566,-.2794,2.8052;-3.5036,.5781,1.5649;-.1015,1.4578,-1.4258;-.9654,1.7887,-1.743;-2.0968,-2.8475,1.062;.5886,1.6952,-2.0853;-2.5222,-1.3812,1.3917;-2.2344,-.9824,-2.1713; Optimization 14H2OH3O CONF205 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 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 1 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 1.0078250 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 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF205/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 3 4 4 4 5 6 6 6 6 7 8 10 10 11 12 12 13 14 14 14 16 17 17 17 19 20 20 20 21 23 23 24 25 26 26 27 29 29 29 32 32 35 35 38 38 38 41 41 16 34 43 45 10 12 5 8 18 12 7 9 28 33 20 41 11 44 35 13 40 29 15 31 46 23 18 19 25 32 21 22 36 23 24 46 41 26 27 28 35 30 31 42 33 34 36 37 39 40 45 42 44 1.7814 1.7486 0.9656 0.9903 0.9652 0.9658 0.9808 0.9879 1.4922 1.8366 0.9847 0.965 1.8414 1.8052 1.7714 1.7234 0.9837 1.7718 1.7818 0.9855 1.7656 1.772 0.9653 1.767 0.9827 0.9832 1.0371 1.0309 1.0209 1.5254 0.9904 0.9653 1.7727 1.7269 0.9856 1.8225 1.7601 1.5711 0.9813 0.9805 1.8385 0.9649 0.9867 1.8487 0.982 0.985 0.9858 0.966 0.9653 0.9844 1.7181 0.9779 0.9837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 16 16 16 34 34 43 5 5 8 4 7 7 7 9 9 28 2 2 11 3 3 3 5 5 13 15 15 31 18 18 19 7 7 7 21 21 22 16 16 16 21 21 24 25 25 27 6 13 13 13 30 30 31 19 19 33 11 11 11 27 27 36 39 39 40 8 8 8 24 24 42 29 1 1 1 1 1 1 4 4 4 5 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 28 29 29 29 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 42 34 43 45 43 45 45 8 18 18 12 9 28 33 28 33 33 11 44 44 5 13 40 13 40 40 31 46 46 19 25 25 21 22 36 22 36 36 21 24 46 24 46 46 27 28 28 26 30 31 42 31 42 42 33 34 34 27 36 37 36 37 37 40 45 45 24 42 44 42 44 44 41 100.1548 111.2175 113.331 114.1512 112.2017 105.9836 103.0291 115.1796 107.2396 163.0174 106.4262 98.8029 108.4577 125.9649 122.313 91.898 105.2406 110.3576 96.0635 115.9113 105.7064 112.3969 101.8528 112.1314 107.7322 110.9272 105.2865 99.1065 109.8231 109.2129 104.6778 110.6014 118.2323 96.6709 106.2693 108.0247 116.6112 106.5317 106.4022 96.8614 99.8707 147.8385 94.1742 111.7205 99.9253 103.2855 162.9744 118.3456 113.4938 92.9964 106.5206 125.2043 98.7622 101.4288 109.5142 105.392 125.4638 108.0081 110.8561 96.3936 108.1118 105.5017 105.1749 109.5288 105.6224 106.6645 103.9234 119.7647 101.1609 114.5369 108.7014 155.8705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 A109 A110 6 4 10 12 1 4 17 20 23 17 26 14 6 1 20 12 10 1 14 6 4 10 12 1 4 17 20 23 17 26 14 6 1 20 12 10 1 14 7 8 11 13 16 18 19 21 24 25 27 31 33 34 36 40 44 45 46 7 8 11 13 16 18 19 21 24 25 27 31 33 34 36 40 44 45 46 20 41 35 29 23 17 32 23 41 26 35 29 32 32 35 38 41 38 23 20 41 35 29 23 17 32 23 41 26 35 29 32 32 35 38 41 38 23 1 1 1 1 3 1 3 2 6 2 1 6 2 2 3 6 6 2 3 1 1 1 1 3 1 3 2 6 2 1 6 2 2 3 6 6 2 3 -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 -2 176.8363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.8613 172.2161 174.2133 183.3117 183.2871 188.1082 175.2786 185.0207 187.3774 172.7578 168.5887 169.5587 176.1653 173.5797 175.8817 166.9531 176.7117 168.286 168.1569 172.4216 179.5947 185.0497 183.4321 179.0111 176.9419 185.0146 177.1622 187.2859 191.1125 179.4489 185.4656 179.6978 174.5069 183.1933 178.4723 180.9627 180.9415 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 34 34 34 43 43 43 45 45 45 16 16 43 43 45 45 16 16 34 34 43 43 8 18 5 5 8 8 5 5 5 18 18 18 4 4 4 9 9 9 28 28 28 33 33 33 7 9 33 7 7 9 9 28 28 2 2 2 44 44 44 2 2 2 11 11 11 3 3 3 5 5 5 40 40 40 3 3 5 5 13 13 15 15 15 31 31 31 15 15 15 46 46 46 18 18 19 19 18 18 25 25 7 7 7 22 22 22 36 36 36 7 7 7 21 21 21 22 22 22 16 16 16 21 21 21 46 46 46 25 25 25 28 28 28 25 27 13 30 31 8 24 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 29 29 29 41 41 41 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 38 38 38 38 38 38 5 5 17 17 17 17 41 41 41 41 41 41 12 12 12 20 20 20 20 20 20 20 20 20 28 28 28 32 32 32 32 32 32 35 35 35 35 35 35 41 41 41 41 41 41 29 29 29 29 29 29 29 29 29 38 38 38 38 38 38 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 32 32 32 32 23 23 23 23 23 23 23 23 23 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 41 41 41 35 35 35 35 35 35 28 28 42 42 42 42 42 42 21 24 46 21 24 46 21 24 46 19 33 19 33 19 33 39 40 39 40 39 40 12 12 19 25 19 25 24 42 44 24 42 44 3 13 40 21 22 36 21 22 36 21 22 36 26 26 26 19 34 19 34 19 34 27 36 37 27 36 37 8 24 42 8 24 42 30 31 42 30 31 42 30 31 42 39 45 39 45 39 45 16 21 24 16 21 24 13 30 42 13 30 42 27 28 27 28 33 34 33 34 16 24 46 16 24 46 16 24 46 11 27 37 11 27 37 11 27 37 8 42 44 8 42 44 8 42 44 11 36 37 11 36 37 6 6 41 41 41 29 29 29 39.409 -67.618 -164.1068 -81.4344 171.5386 75.0498 160.023 52.996 -43.4928 57.877 -49.4301 176.4939 69.1868 -61.9689 -169.276 -149.3616 -37.0231 -38.2405 74.0981 87.9343 -159.7272 -7.0397 -123.4585 39.519 154.223 -75.2573 39.4467 -74.0682 30.7137 152.5234 45.2365 150.0184 -88.1719 -122.9498 -8.7777 106.1397 131.9417 7.1421 -117.6471 -96.9534 138.247 13.4579 -4.4614 -129.261 105.9498 49.2688 167.0381 -59.7383 -88.0562 23.7515 145.1723 -103.0199 10.5625 122.3703 61.1057 170.775 -74.0024 -50.888 58.7812 174.0039 -40.4282 -161.9469 83.75 66.6249 -54.8939 -169.197 -1.9561 -129.457 130.7807 -123.4756 109.0235 9.2612 120.4331 -7.0678 -106.8301 -57.1502 -172.5864 76.3466 -39.0896 -173.4632 71.1006 -155.3451 -15.4645 98.0754 91.0899 -129.0295 -15.4896 178.8474 43.3692 -87.0297 -72.1986 152.3232 21.9243 -15.5764 -123.0476 100.8758 -6.5954 115.5197 5.185 -0.7186 -111.0533 -13.6886 95.9271 -151.9458 117.7745 -132.6098 -20.4827 -116.1383 -6.5225 105.6045 -148.5956 -20.0039 89.907 -35.4312 93.1605 -156.9285 85.0505 -146.3578 -36.4469 20.1933 -88.1602 156.269 -91.8847 159.7618 44.191 117.8808 9.5273 -106.0435 34.2938 -80.9188 172.0479 137.2653 22.0527 -84.9806 53.996 -61.3036 46.5899 174.8177 -67.7393 -65.6231 44.8675 165.7757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00028 0.00040 0.00047 0.00052 0.00060 0.00074 0.00096 0.00100 0.00115 0.00134 0.00152 0.00161 0.00175 0.00186 0.00219 0.00226 0.00248 0.00265 0.00271 0.00310 0.00340 0.00350 0.00366 0.00398 0.00427 0.00440 0.00460 0.00485 0.00511 0.00536 0.00546 0.00579 0.00598 0.00628 0.00664 0.00701 0.00706 0.00739 0.00773 0.00806 0.00833 0.00894 0.00911 0.00931 0.00981 0.01006 0.01034 0.01086 0.01102 0.01137 0.01153 0.01173 0.01191 0.01230 0.01260 0.01267 0.01304 0.01305 0.01318 0.01397 0.01411 0.01418 0.01461 0.01469 0.01506 0.01515 0.01576 0.01577 0.01631 0.01682 0.01692 0.01724 0.01784 0.01812 0.01866 0.01921 0.01956 0.02074 0.02137 0.02204 0.02296 0.02678 0.02821 0.03175 0.03366 0.03427 0.03620 0.04048 0.04291 0.04384 0.04844 0.04970 0.05078 0.05128 0.05264 0.05328 0.05508 0.05669 0.05867 0.06272 0.26721 0.29223 0.29623 0.33403 0.36358 0.36705 0.37560 0.38313 0.39274 0.41588 0.42115 0.43155 0.43536 0.43846 0.44219 0.44434 0.44826 0.45015 0.45183 0.45289 0.46071 0.46739 0.52424 0.52510 0.52593 0.52610 0.52625 0.52647 0.52654 0.52734 0.52777 Angle between quadratic step and forces= 71.12 degrees. 1 2 3 0.00201164 0.00000286 0.00000000 0.00000208 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 3.36632 3.30443 1.82473 1.87144 1.82400 1.82510 1.85344 1.86684 2.81986 3.47071 1.86079 1.82361 3.47980 3.41125 3.34749 3.25668 1.85883 3.34829 3.36714 1.86240 3.33643 3.34864 1.82412 3.33906 1.85701 1.85790 1.95980 1.94818 1.92927 2.88268 1.87154 1.82424 3.34990 3.26330 1.86247 3.44395 3.32612 2.96886 1.85430 1.85292 3.47433 1.82345 1.86458 3.49354 1.85570 1.86135 1.86298 1.82553 1.82416 1.86026 3.24681 1.84800 1.85892 1.74803 1.94111 1.97800 1.99231 1.95829 1.84976 1.79820 2.01026 1.87168 2.84519 1.85749 1.72444 1.89294 2.19850 2.13476 1.60392 1.83679 1.92610 1.67662 2.02303 1.84492 1.96170 1.77767 1.95706 1.88028 1.93604 1.83760 1.72974 1.91677 1.90612 1.82697 1.93036 2.06354 1.68723 1.85475 1.88539 2.03525 1.85933 1.85707 1.69055 1.74307 2.58027 1.64365 1.94989 1.74403 1.80267 2.84444 2.06552 1.98084 1.62309 1.85914 2.18523 1.72373 1.77027 1.91138 1.83944 2.18976 1.88510 1.93480 1.68238 1.88691 1.84135 1.83565 1.91164 1.84346 1.86165 1.81380 2.09029 1.76559 1.99905 1.89720 2.72045 3.08637 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-0.62042 1.62701 -2.73903 1.48165 -2.55411 -0.63696 0.35402 -1.53725 2.72845 -1.60290 2.78902 0.77153 2.05814 0.16687 -1.85062 0.59687 -1.41304 3.00236 2.39409 0.38418 -1.48360 0.93805 -1.07325 0.81543 3.05350 -1.18005 -1.14594 0.78054 2.89111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.012542 0.002012 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.605260e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1452.7943554331 46 46 46 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) -0.0470477272 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.488017 0.000000 5.093942 7.200100 0.000000 4.590052 4.813579 3.365444 0.000000 4.293601 5.492166 2.419952 0.980798 0.000000 4.399511 6.826081 8.117716 5.612550 6.099262 0.000000 4.224044 6.265095 7.983040 5.542528 6.017066 0.984688 0.000000 4.478710 4.016624 3.679355 0.987890 1.541029 5.437214 5.199890 0.000000 5.038390 7.610969 9.024920 6.570513 7.045648 0.965013 1.561498 6.401368 0.000000 6.820474 0.965221 7.036400 4.733794 5.349291 6.267219 5.616297 3.841119 7.037410 0.000000 6.527139 1.548672 7.285486 4.665108 5.371635 5.434322 4.808264 3.832871 6.172292 0.983651 0.000000 4.217063 6.628177 0.965799 2.789397 1.836619 7.221047 7.052087 2.991845 8.125993 6.374581 6.557058 0.000000 4.357013 6.141774 1.555442 3.054377 2.255666 7.356279 7.057028 2.939721 8.265765 5.841273 6.130508 0.985542 0.000000 4.066401 6.546961 5.177512 5.609627 5.220609 7.125656 6.455006 4.960478 7.828393 5.798312 6.056271 4.475627 3.745186 0.000000 4.894889 6.591201 5.987856 6.317447 6.000717 7.621628 6.868533 5.582672 8.285372 5.811558 6.138243 5.321851 4.520431 0.965282 0.000000 1.781382 5.985476 5.200889 4.184439 4.091893 4.177436 3.651064 3.701821 4.914508 5.230547 4.992510 4.243936 4.032450 3.039982 3.714029 0.000000 4.323168 5.933575 5.324299 2.528191 3.091694 3.794261 4.123486 2.976525 4.661145 5.751957 5.240852 4.657596 5.106482 6.856175 7.590924 4.361886 0.000000 4.221575 5.374922 4.434902 1.492208 2.105708 4.446678 4.580245 2.019005 5.372792 5.221281 4.866542 3.779141 4.183289 6.227482 6.964341 4.077585 1.037081 0.000000 3.506094 6.477604 5.420879 3.064683 3.405304 3.256900 3.632824 3.409862 4.093891 6.155719 5.617271 4.676675 5.134000 6.511811 7.279125 3.807891 1.030930 1.692186 0.000000 4.379495 5.227626 7.758138 5.504846 5.946161 2.741754 1.771414 4.878187 3.253742 4.422186 3.733019 6.810020 6.568289 5.358045 5.583358 3.132617 4.877416 4.980595 4.539051 0.000000 3.648560 5.136692 6.957632 5.010974 5.325458 3.204286 2.313732 4.346791 3.833221 4.288158 3.769648 6.003177 5.714130 4.388811 4.668884 2.216948 4.717464 4.661932 4.332929 0.990379 0.000000 4.945394 5.715879 8.517662 6.410900 6.816857 3.360382 2.384879 5.738138 3.652361 4.859811 4.219201 7.565384 7.256395 5.575923 5.663966 3.681167 5.835397 5.938075 5.460305 0.965347 1.564746 0.000000 2.762425 5.289056 5.562893 4.350978 4.375624 4.388911 3.692024 3.672946 5.123843 4.467238 4.280445 4.618868 4.229421 2.791736 3.268798 0.983160 4.748091 4.395093 4.348037 2.712702 1.726864 3.180527 0.000000 3.225563 4.471080 5.021948 3.570251 3.671100 4.617175 3.975387 2.794216 5.450281 3.719354 3.617202 4.100254 3.668129 2.979715 3.468886 1.576452 4.324987 3.817754 4.128050 3.006988 2.130009 3.617180 0.985576 0.000000 4.764480 5.433199 6.091116 3.006147 3.743755 3.282840 3.585857 3.206070 4.143716 5.256808 4.622958 5.381259 5.695353 7.088190 7.732806 4.517463 1.020924 1.677697 1.624339 4.352288 4.373377 5.302102 4.739798 4.311860 0.000000 5.621274 5.185471 7.460398 4.257014 5.078281 2.793774 3.041010 4.185613 3.510472 4.991725 4.157558 6.702089 6.868515 7.693599 8.199092 5.084128 2.582509 3.147470 2.927214 3.838736 4.203353 4.690891 5.094438 4.746464 1.571055 0.000000 5.721765 4.320513 7.452205 4.234086 5.086048 3.083802 3.016764 3.947450 3.820307 4.092041 3.218134 6.670948 6.697767 7.275256 7.691084 4.882032 3.111995 3.407959 3.472339 3.353380 3.743898 4.173888 4.707359 4.296588 2.138247 0.981253 0.000000 5.209401 5.773771 7.744436 4.736273 5.449867 1.841433 2.217085 4.633655 2.531672 5.437631 4.568281 6.927571 7.094807 7.566628 8.073502 4.775816 2.858384 3.536100 2.851547 3.354285 3.802510 4.162579 4.853941 4.696435 1.990145 0.980523 1.538340 0.000000 4.949886 5.436940 3.217321 3.991816 3.515563 7.690623 7.178252 3.436659 8.574986 5.033609 5.513565 2.751986 1.772026 2.741076 3.241056 4.043197 6.066128 5.151048 6.098912 6.264297 5.377896 6.791842 3.853501 3.276875 6.415138 7.284022 6.883429 7.495307 0.000000 5.867913 5.784727 3.584162 4.720633 4.235015 8.627873 8.094245 4.191060 9.512177 5.459543 6.063337 3.351787 2.386384 3.248606 3.562207 4.968443 6.929854 5.980149 7.015692 7.103037 6.228058 7.585435 4.725606 4.157177 7.274974 8.127690 7.689370 8.384188 0.964929 0.000000 4.557142 5.788120 3.836157 4.547840 4.086049 7.499409 6.922354 3.937146 8.331114 5.238802 5.658039 3.261202 2.346845 1.766953 2.296151 3.584300 6.341136 5.517029 6.228785 5.921251 4.983250 6.349582 3.364701 3.009352 6.655563 7.440917 7.025007 7.531162 0.986695 1.564011 0.000000 2.732197 7.443475 6.089426 4.299645 4.435845 2.773899 3.212231 4.498899 3.431970 6.962077 6.383850 5.284346 5.703890 6.391198 7.162241 3.484779 2.549407 3.115273 1.525449 4.338806 4.124323 5.127583 4.206652 4.338183 2.905173 3.760098 4.278669 3.276898 6.586933 7.542010 6.498620 0.000000 3.129541 7.221277 6.811758 4.727647 5.004182 1.805156 2.313814 4.776369 2.460120 6.696929 6.022732 5.958331 6.264548 6.553578 7.234262 3.526518 2.860344 3.507065 1.971028 3.653804 3.626191 4.405514 4.100093 4.301992 2.866579 3.297575 3.779128 2.621003 6.938358 7.900679 6.794135 0.981992 0.000000 1.748631 7.385469 5.618542 4.241967 4.215053 3.204092 3.382962 4.334864 3.874163 6.827301 6.341794 4.770501 5.117604 5.531352 6.324668 2.707292 3.057216 3.336494 2.073888 4.179249 3.765606 4.913742 3.543862 3.786546 3.475186 4.356077 4.702595 3.889654 5.933831 6.889851 5.751961 0.984985 1.564597 0.000000 6.117337 3.199819 7.846013 4.891461 5.673218 3.931195 3.392543 4.251552 4.581682 2.759604 1.781814 7.031066 6.795150 6.664827 6.864013 4.805540 4.548081 4.533795 4.807052 2.751668 3.181306 3.336021 4.276496 3.861033 3.721042 2.802874 1.838537 3.044138 6.497626 7.211886 6.538465 5.418359 4.861235 5.564326 0.000000 5.463838 3.818571 7.773216 5.026640 5.698318 3.353695 2.647623 4.359563 3.981206 3.174799 2.287543 6.897159 6.645384 6.110176 6.307275 4.125632 4.571401 4.600168 4.616640 1.772693 2.282493 2.367996 3.591101 3.370863 3.823107 3.004812 2.180775 2.942897 6.318372 7.085304 6.219660 4.966616 4.344654 5.017147 0.985844 0.000000 6.946435 3.616137 8.804309 5.805969 6.614310 4.295952 3.783980 5.189678 4.788006 3.265764 2.309480 7.995328 7.752246 7.473222 7.602631 5.643991 5.312936 5.390199 5.575260 3.208065 3.822780 3.595887 5.089608 4.749532 4.409563 3.234014 2.327594 3.429301 7.397808 8.081766 7.418313 6.127718 5.479608 6.335308 0.966027 1.553757 0.000000 2.707347 8.435418 3.264493 4.605193 3.817203 6.796705 6.713132 4.786329 7.521303 7.942528 7.911314 2.747367 3.172092 4.420120 5.379163 3.752237 5.250982 4.804849 4.718123 6.758165 5.921775 7.387579 4.546667 4.605559 6.037217 7.308965 7.448167 7.168273 4.376083 5.084135 4.238805 4.495679 5.263126 3.720499 7.931144 7.486818 8.861043 0.000000 3.168415 9.044539 3.541715 4.873488 4.092662 7.006138 7.054513 5.225219 7.699157 8.601367 8.517666 3.175385 3.806349 5.381282 6.341206 4.450437 5.263003 4.919534 4.714935 7.313753 6.544108 7.984976 5.303580 5.346780 6.135843 7.490834 7.747218 7.348355 5.195439 5.885864 5.145944 4.475126 5.341905 3.827331 8.424761 8.012356 9.345535 0.965305 0.000000 3.102057 7.766399 2.312876 3.853507 2.988915 6.870717 6.757983 4.056022 7.674875 7.347131 7.385023 1.765563 2.269014 4.285581 5.238976 3.765136 4.898516 4.292894 4.545118 6.702705 5.859723 7.390633 4.436111 4.286239 5.692309 7.013119 7.100439 7.000723 3.673062 4.367475 3.726021 4.641584 5.401436 3.949231 7.555492 7.213105 8.508585 0.984406 1.548663 0.000000 4.559064 3.226461 4.484208 2.699475 2.972355 5.580592 5.049900 1.723362 6.493018 2.738949 2.932535 3.723258 3.217052 3.857146 4.267398 3.199795 4.256610 3.477410 4.468035 4.155185 3.517323 4.839537 2.742590 1.760104 4.233411 4.760064 4.218219 5.063183 2.770172 3.504634 3.029206 5.203972 5.269163 4.845454 3.771397 3.729609 4.687284 5.243234 5.917756 4.614316 0.000000 4.769432 3.734258 4.010011 3.046236 3.043306 6.416456 5.874093 2.176546 7.323198 3.299466 3.699926 3.331920 2.626835 3.372179 3.775273 3.485806 4.945180 4.076334 5.119682 4.914883 4.172561 5.524216 3.063639 2.172702 5.056932 5.702120 5.190212 5.993043 1.848702 2.530921 2.224188 5.797091 5.963639 5.326225 4.706870 4.636730 5.600717 5.031400 5.772537 4.341643 0.977918 0.000000 0.965606 8.238936 5.868375 5.554461 5.243097 4.703249 4.511870 5.415122 5.193395 7.514694 7.205210 5.026248 5.127120 4.289835 5.050934 2.313173 5.172150 5.150399 4.288485 4.679405 3.987171 5.093026 3.217077 3.873986 5.566282 6.304891 6.408680 5.783859 5.602674 6.482709 5.083195 3.263344 3.548954 2.317710 6.729527 5.987160 7.502708 3.144067 3.568051 3.737229 5.357847 5.535623 0.000000 5.385758 2.293676 5.338959 3.347579 3.779836 5.825645 5.230854 2.370831 6.703106 1.771838 2.115462 4.637304 4.094514 4.426794 4.655983 3.895373 4.765862 4.057082 5.072316 4.169461 3.688872 4.778202 3.266706 2.345991 4.554075 4.798361 4.098987 5.173259 3.418756 3.996016 3.672621 5.856132 5.794198 5.579021 3.312859 3.423401 4.144808 6.222055 6.897574 5.596256 0.983701 1.594014 6.144437 0.000000 0.990321 7.772775 4.344825 4.443384 3.949951 5.253803 5.122418 4.442013 5.931775 7.165156 6.975003 3.541695 3.773598 4.003067 4.917585 2.356142 4.527327 4.281338 3.797512 5.229367 4.441405 5.824555 3.291613 3.585719 5.130303 6.181017 6.301387 5.879197 4.592589 5.465187 4.270135 3.240648 3.837765 2.312393 6.739396 6.167910 7.617641 1.718140 2.234423 2.198183 4.675259 4.722118 1.561975 5.588512 0.000000 3.459178 6.028121 5.275879 5.141486 4.879908 6.169881 5.479709 4.456084 6.869538 5.228827 5.358223 4.455951 3.818446 0.982689 1.548425 2.171655 6.138211 5.589952 5.766707 4.384613 3.410550 4.635395 1.822460 2.134058 6.293574 6.811017 6.392380 6.642006 2.992544 3.687315 2.153469 5.617906 5.694394 4.795994 5.800987 5.196101 6.604692 4.357598 5.281187 4.243174 3.325614 3.077842 3.735225 3.891884 3.596756 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.117,-2.1519,1.4857;-1.4659,4.2203,-1.4798;3.9413,-.4451,-2.3948;.6092,.0066,-2.5332;1.5259,-.2994,-2.3661;-3.2541,-1.8443,1.093;-2.9571,-1.0405,1.5783;.4958,.7381,-1.8789;-3.9173,-2.2698,1.6501;-1.3146,3.872,-.5924;-2.0406,3.2259,-.4409;3.2426,-.4382,-1.7281;3.347,.4123,-1.2411;2.9869,1.3499,2.3669;2.9803,2.1413,2.9194;.6439,-.4404,1.6272;-1.2313,-1.6748,-2.1126;-.4565,-1.0012,-2.2589;-1.0485,-2.2405,-1.2703;-2.2997,.5151,2.1126;-1.3103,.509,2.0682;-2.5288,.8284,2.9965;.3931,.4971,1.7847;.4213,.944,.9067;-2.0872,-1.161,-1.8984;-3.4494,-.5699,-1.3855;-3.3483,.3532,-1.0685;-3.5547,-1.0826,-.5564;3.3119,1.9111,-.2964;3.9879,2.5776,-.4694;3.3086,1.7613,.6789;-1.0026,-3.0563,.0178;-1.7951,-2.7194,.4898;-.2329,-2.7696,.5616;-3.1825,1.903,-.0933;-2.904,1.4733,.7491;-4.0689,2.2488,.074;3.4491,-2.4409,.1412;3.4531,-3.2823,-.3319;3.4141,-1.7511,-.5602;.5568,1.8721,-.5827;1.4958,2.1438,-.5517;1.2199,-2.5591,2.3552;-.0042,2.6795,-.6134;1.9808,-2.2828,1.0194;2.0446,1.0833,2.2851; 0.3146761 0.2306532 0.1957809 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= 516 RedAO= T EigKep= 1.08D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 529 528 528 528 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67152753823 -1147.67152754 1 1.143723240406e+03 -5.599626064135e+03 1.855466846906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14080 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287297. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.41D+01 1.36D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.86D+00 1.36D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.74D-02 1.19D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.99D-05 5.37D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.53D-08 1.93D-05. 79 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 7.21D-11 4.14D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.26D-14 2.80D-08. 2 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 6.08D-17 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 776 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.909 -0.012 165.361 -2.256 -2.923 161.598 156.756 0.351 153.403 -2.822 -2.216 151.100 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16539.099S Tue Nov 5 17:36:17 2024 -19.16786 -19.13434 -19.13425 -19.13382 -19.13300 -19.13264 -19.13228 -19.12723 -19.12657 -19.12642 -19.12542 -19.12468 -19.12399 -19.12383 -19.12106 -1.07241 -1.03466 -1.03232 -1.02774 -1.02367 -1.02292 -1.01990 -1.01834 -1.01328 -1.00999 -1.00967 -1.00718 -1.00339 -1.00073 -0.99442 -0.57519 -0.56188 -0.55329 -0.54913 -0.54348 -0.54177 -0.54074 -0.54045 -0.53788 -0.53635 -0.53410 -0.53191 -0.53164 -0.53023 -0.52823 -0.52736 -0.44920 -0.44059 -0.43525 -0.42968 -0.42604 -0.41795 -0.41556 -0.40989 -0.40435 -0.39842 -0.39508 -0.39313 -0.38296 -0.38184 -0.37031 -0.33660 -0.33587 -0.33363 -0.33332 -0.33199 -0.33085 -0.32937 -0.32909 -0.32767 -0.32652 -0.32485 -0.32440 -0.32273 -0.32118 -0.00515 0.01814 0.02918 0.03954 0.04957 0.05717 0.06542 0.06847 0.07758 0.08466 0.09161 0.09929 0.10228 0.10454 0.11112 0.11620 0.12108 0.12561 0.12795 0.13666 0.14267 0.14372 0.14429 0.15333 0.15499 0.15663 0.16207 0.16799 0.17275 0.17555 0.18100 0.18308 0.18690 0.19011 0.19234 0.19644 0.20207 0.20788 0.20914 0.21427 0.21974 0.22328 0.22908 0.23088 0.23423 0.24055 0.24457 0.24475 0.24909 0.25336 0.25976 0.26201 0.26410 0.26559 0.27088 0.27220 0.27500 0.27760 0.28032 0.28481 0.28819 0.29168 0.29357 0.29814 0.30100 0.30453 0.30735 0.30920 0.31475 0.32317 0.32783 0.33677 0.34007 0.34861 0.35115 0.36521 0.37272 0.37784 0.40047 0.40773 0.41693 0.42352 0.44489 0.45187 0.46278 0.46744 0.47081 0.47797 0.49043 0.50661 0.51519 0.51586 0.52151 0.53137 0.53746 0.53971 0.55163 0.56171 0.56542 0.56974 0.57410 0.57790 0.58075 0.59082 0.59193 0.60268 0.60939 0.61751 0.62301 0.62848 0.63630 0.64120 0.65495 0.65918 0.66151 0.66985 0.68143 0.68167 0.68792 0.70210 0.73750 0.75455 0.94828 0.94969 0.95859 0.96445 0.96762 0.96971 0.97964 0.98595 0.99142 0.99509 0.99971 1.00412 1.00666 1.01305 1.01936 1.02436 1.02788 1.03395 1.04106 1.05496 1.05867 1.06424 1.06747 1.07505 1.08010 1.08314 1.09020 1.09407 1.09762 1.10789 1.11032 1.11633 1.11937 1.12331 1.13636 1.14023 1.14163 1.15206 1.15500 1.16472 1.16568 1.17095 1.18131 1.18978 1.20965 1.22548 1.23160 1.23633 1.24690 1.26328 1.27731 1.27943 1.28691 1.29117 1.29829 1.30335 1.31179 1.31517 1.32322 1.32928 1.33773 1.33937 1.34905 1.35752 1.35968 1.37045 1.37966 1.38085 1.39443 1.39719 1.40713 1.41607 1.41759 1.42973 1.44422 1.44631 1.45668 1.45818 1.46948 1.48227 1.49761 1.50752 1.51642 1.51873 1.53599 1.55289 1.56296 1.56847 1.57528 1.58012 1.58906 1.59257 1.60248 1.60811 1.61158 1.61761 1.62579 1.63347 1.64587 1.65533 1.65602 1.66361 1.67872 1.68371 1.69636 1.71329 1.71746 1.72612 1.73047 1.75145 1.76668 1.77493 1.78540 1.80074 1.81397 1.82144 1.85241 1.85854 1.87484 1.89032 1.93021 2.01565 2.01722 2.02707 2.03173 2.03639 2.04277 2.04728 2.05268 2.05626 2.18726 2.20399 2.22560 2.23667 2.24773 2.25671 2.27177 2.28253 2.29600 2.29898 2.32136 2.32685 2.34036 2.35224 2.36353 2.37800 2.40982 2.43456 2.45227 2.46227 2.48475 2.49176 2.54571 2.55464 2.57943 2.58488 2.58736 2.59829 2.60679 2.61827 2.62441 2.63728 2.67693 2.69486 2.70708 2.70991 2.71907 2.73180 2.74219 2.74584 2.75125 2.75949 2.77267 2.78843 2.79222 2.80309 2.81941 2.83226 2.84618 2.84902 2.87510 2.88298 2.90712 2.94678 3.06431 3.06859 3.07759 3.08647 3.08826 3.08892 3.09763 3.10343 3.10946 3.11263 3.11873 3.12358 3.12458 3.12843 3.13691 3.14075 3.14168 3.14877 3.15149 3.15252 3.15635 3.16026 3.16557 3.17161 3.17742 3.18737 3.20510 3.22871 3.27582 3.28351 3.29681 3.30241 3.30440 3.30984 3.31859 3.32066 3.32533 3.33236 3.33526 3.34143 3.34963 3.35716 3.36718 3.38836 3.54529 3.67075 3.68605 3.69061 3.69982 3.70474 3.70864 3.71575 3.72421 3.73303 3.74437 3.74641 3.75354 3.76498 3.79245 3.88343 3.89757 3.90360 3.90623 3.91802 3.91912 3.92325 3.93094 3.93374 3.94317 3.94695 3.95375 3.95853 3.96090 3.98378 4.01924 4.97378 4.98883 4.99772 5.00981 5.01770 5.02353 5.03083 5.03813 5.05658 5.07100 5.07661 5.10850 5.11525 5.17045 5.25138 5.37877 5.38218 5.39285 5.39823 5.41986 5.43143 5.44725 5.45242 5.46449 5.47228 5.48843 5.50114 5.51752 5.52366 5.64652 5.64834 5.65542 5.66663 5.66815 5.66969 5.67565 5.67879 5.68638 5.69395 5.70002 5.72395 5.72974 5.73972 5.77697 5.79893 49.87379 49.87975 49.88388 49.88963 49.90739 49.90976 49.91391 49.91734 49.92361 49.93397 49.93853 49.94649 49.95403 49.96485 49.97784 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 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 H -0.793666 0.318567 0.335971 -0.791931 0.389504 -0.740102 0.392943 0.403597 0.357473 -0.735469 0.412678 -0.739590 0.430095 -0.724261 0.322014 0.468315 -0.727445 0.566125 0.477192 -0.758829 0.432468 0.343506 -0.865625 0.423942 0.488148 -0.733061 0.395092 0.360404 -0.751024 0.352171 0.407954 -0.769223 0.392414 0.431726 -0.740576 0.422701 0.338648 -0.747272 0.321347 0.422565 -0.823684 0.393051 0.330206 0.456924 0.457224 0.396792 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.006235 0.001170 0.010313 -0.004224 0.026476 -0.005455 0.804020 0.017145 0.026632 0.022435 0.009101 0.054917 0.020774 -0.003360 0.026291 1.00000 6.07922272e-03 1.40048634e+00 1.92434239e+00 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF205/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 14H2OH3O CONF205 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 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 1 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 1.0078250 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 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1452.7943554331 46 46 46 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) -0.0470477272 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.488017 0.000000 5.093942 7.200100 0.000000 4.590052 4.813579 3.365444 0.000000 4.293601 5.492166 2.419952 0.980798 0.000000 4.399511 6.826081 8.117716 5.612550 6.099262 0.000000 4.224044 6.265095 7.983040 5.542528 6.017066 0.984688 0.000000 4.478710 4.016624 3.679355 0.987890 1.541029 5.437214 5.199890 0.000000 5.038390 7.610969 9.024920 6.570513 7.045648 0.965013 1.561498 6.401368 0.000000 6.820474 0.965221 7.036400 4.733794 5.349291 6.267219 5.616297 3.841119 7.037410 0.000000 6.527139 1.548672 7.285486 4.665108 5.371635 5.434322 4.808264 3.832871 6.172292 0.983651 0.000000 4.217063 6.628177 0.965799 2.789397 1.836619 7.221047 7.052087 2.991845 8.125993 6.374581 6.557058 0.000000 4.357013 6.141774 1.555442 3.054377 2.255666 7.356279 7.057028 2.939721 8.265765 5.841273 6.130508 0.985542 0.000000 4.066401 6.546961 5.177512 5.609627 5.220609 7.125656 6.455006 4.960478 7.828393 5.798312 6.056271 4.475627 3.745186 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0.3146761 0.2306532 0.1957809 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= 516 RedAO= T EigKep= 1.08D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 529 528 528 528 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67152753827 -1147.67152754 1 1.143723223515e+03 -5.599626059144e+03 1.855466858807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT192.100S Tue Nov 5 17:36:42 2024 -19.16786 -19.13434 -19.13425 -19.13382 -19.13300 -19.13264 -19.13228 -19.12723 -19.12657 -19.12642 -19.12542 -19.12468 -19.12398 -19.12383 -19.12106 -1.07241 -1.03466 -1.03232 -1.02774 -1.02367 -1.02292 -1.01990 -1.01834 -1.01328 -1.00999 -1.00967 -1.00718 -1.00339 -1.00073 -0.99442 -0.57519 -0.56188 -0.55329 -0.54913 -0.54348 -0.54177 -0.54074 -0.54045 -0.53788 -0.53635 -0.53410 -0.53191 -0.53164 -0.53023 -0.52823 -0.52736 -0.44920 -0.44059 -0.43525 -0.42968 -0.42604 -0.41795 -0.41556 -0.40989 -0.40435 -0.39842 -0.39508 -0.39312 -0.38296 -0.38184 -0.37031 -0.33660 -0.33587 -0.33363 -0.33332 -0.33199 -0.33085 -0.32937 -0.32909 -0.32767 -0.32652 -0.32485 -0.32440 -0.32273 -0.32118 -0.00515 0.01814 0.02918 0.03954 0.04957 0.05717 0.06542 0.06847 0.07758 0.08466 0.09161 0.09929 0.10228 0.10454 0.11112 0.11620 0.12108 0.12561 0.12795 0.13666 0.14267 0.14372 0.14429 0.15333 0.15499 0.15663 0.16207 0.16799 0.17275 0.17555 0.18100 0.18308 0.18690 0.19011 0.19234 0.19644 0.20207 0.20788 0.20914 0.21427 0.21974 0.22328 0.22908 0.23088 0.23423 0.24055 0.24457 0.24475 0.24909 0.25336 0.25976 0.26201 0.26410 0.26559 0.27088 0.27220 0.27500 0.27760 0.28032 0.28481 0.28819 0.29168 0.29357 0.29814 0.30100 0.30453 0.30735 0.30920 0.31475 0.32317 0.32783 0.33677 0.34007 0.34861 0.35115 0.36521 0.37272 0.37784 0.40047 0.40773 0.41693 0.42352 0.44489 0.45187 0.46278 0.46744 0.47081 0.47797 0.49043 0.50661 0.51519 0.51586 0.52151 0.53137 0.53746 0.53971 0.55163 0.56171 0.56542 0.56974 0.57410 0.57790 0.58075 0.59082 0.59193 0.60268 0.60939 0.61751 0.62301 0.62848 0.63630 0.64120 0.65495 0.65918 0.66151 0.66985 0.68143 0.68167 0.68792 0.70210 0.73750 0.75455 0.94828 0.94969 0.95859 0.96445 0.96762 0.96971 0.97964 0.98595 0.99142 0.99509 0.99971 1.00412 1.00666 1.01305 1.01936 1.02436 1.02788 1.03395 1.04106 1.05496 1.05867 1.06424 1.06747 1.07505 1.08010 1.08314 1.09020 1.09407 1.09762 1.10789 1.11032 1.11633 1.11937 1.12331 1.13636 1.14023 1.14163 1.15206 1.15500 1.16472 1.16568 1.17095 1.18131 1.18978 1.20965 1.22548 1.23160 1.23633 1.24690 1.26328 1.27731 1.27943 1.28691 1.29117 1.29829 1.30335 1.31179 1.31517 1.32322 1.32928 1.33773 1.33937 1.34905 1.35752 1.35968 1.37045 1.37966 1.38085 1.39443 1.39719 1.40713 1.41607 1.41759 1.42973 1.44422 1.44631 1.45668 1.45818 1.46948 1.48227 1.49761 1.50752 1.51642 1.51873 1.53599 1.55289 1.56296 1.56847 1.57528 1.58012 1.58906 1.59257 1.60248 1.60811 1.61158 1.61761 1.62579 1.63347 1.64587 1.65533 1.65602 1.66361 1.67872 1.68371 1.69636 1.71329 1.71746 1.72612 1.73047 1.75145 1.76668 1.77493 1.78540 1.80074 1.81397 1.82144 1.85241 1.85854 1.87484 1.89032 1.93021 2.01565 2.01722 2.02707 2.03173 2.03639 2.04277 2.04728 2.05268 2.05626 2.18726 2.20399 2.22560 2.23667 2.24773 2.25671 2.27177 2.28253 2.29600 2.29898 2.32136 2.32685 2.34036 2.35224 2.36353 2.37800 2.40982 2.43456 2.45227 2.46227 2.48475 2.49176 2.54571 2.55464 2.57943 2.58488 2.58736 2.59829 2.60679 2.61827 2.62441 2.63728 2.67693 2.69486 2.70708 2.70991 2.71907 2.73180 2.74219 2.74584 2.75125 2.75949 2.77267 2.78843 2.79222 2.80309 2.81941 2.83226 2.84618 2.84902 2.87510 2.88298 2.90712 2.94678 3.06431 3.06859 3.07759 3.08647 3.08826 3.08892 3.09763 3.10343 3.10946 3.11263 3.11873 3.12358 3.12458 3.12843 3.13691 3.14075 3.14168 3.14877 3.15149 3.15252 3.15635 3.16026 3.16557 3.17161 3.17742 3.18737 3.20510 3.22871 3.27582 3.28351 3.29681 3.30241 3.30440 3.30984 3.31859 3.32066 3.32533 3.33236 3.33526 3.34143 3.34963 3.35716 3.36718 3.38836 3.54529 3.67075 3.68605 3.69061 3.69982 3.70474 3.70864 3.71575 3.72421 3.73303 3.74437 3.74641 3.75354 3.76498 3.79245 3.88343 3.89757 3.90360 3.90623 3.91802 3.91912 3.92325 3.93094 3.93374 3.94317 3.94695 3.95375 3.95853 3.96090 3.98378 4.01924 4.97378 4.98883 4.99772 5.00981 5.01770 5.02353 5.03083 5.03813 5.05658 5.07100 5.07661 5.10850 5.11525 5.17045 5.25138 5.37877 5.38218 5.39285 5.39823 5.41986 5.43143 5.44725 5.45242 5.46449 5.47228 5.48843 5.50114 5.51752 5.52366 5.64652 5.64834 5.65542 5.66663 5.66815 5.66969 5.67565 5.67879 5.68638 5.69395 5.70002 5.72395 5.72974 5.73972 5.77697 5.79893 49.87379 49.87975 49.88388 49.88963 49.90739 49.90976 49.91391 49.91734 49.92361 49.93397 49.93853 49.94649 49.95403 49.96485 49.97784 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 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 H -0.793666 0.318567 0.335971 -0.791930 0.389504 -0.740102 0.392943 0.403597 0.357473 -0.735469 0.412678 -0.739590 0.430095 -0.724261 0.322014 0.468315 -0.727445 0.566125 0.477192 -0.758828 0.432468 0.343506 -0.865625 0.423942 0.488148 -0.733061 0.395092 0.360404 -0.751023 0.352171 0.407954 -0.769222 0.392413 0.431726 -0.740576 0.422701 0.338648 -0.747272 0.321347 0.422565 -0.823684 0.393051 0.330206 0.456924 0.457224 0.396792 1.00000 0.0155 3.5597 4.8912 6.0494 -45.1288 -77.2190 -81.9993 -0.0661 -32.7658 -8.0738 22.9869 -9.1033 -13.8836 -0.0661 -32.7658 -8.0738 -22.6556 23.8886 85.3807 46.2508 74.2475 5.1650 4.5652 18.3857 7.1032 45.5247 -2804.2499 -2281.2219 -1323.6302 126.6537 -648.2982 -54.4974 -170.1410 -184.7009 -11.9130 -539.2566 -637.0251 -441.9061 -5.0602 2.2712 -18.3539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF205 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6715275 RMSD=1.943e-09 Dipole=-0.1324981,-1.0445716,-2.1344324 Quadrupole=6.5898531,7.333535,-13.9233881,-24.064418,-10.6532739,-3.6826736 PG=C01 [X(H31O15)] 0 -1.7563822367 -1.9455862245 1.1165195052 0 2.4399945722 2.7454941792 -2.9399054679 0 -3.4243009195 2.8660718717 1.235850541 0 -0.1026237135 2.3361838534 1.126800685 0 -1.0737424314 2.2910846988 1.2566472314 0 2.5917319644 -2.5834252658 1.3233066526 0 2.3529867656 -2.5744048712 0.3680428655 0 0.0088975815 2.0635014145 0.1838620818 0 3.0478964494 -3.4187441377 1.482703052 0 2.0597135703 1.8662332002 -3.0579633701 0 2.6164307051 1.2680753572 -2.5103849539 0 -2.8786580103 2.116579205 0.9651073022 0 -2.9236267877 2.0956111116 -0.0191851583 0 -3.1123008054 -0.6966244722 -2.5080080491 0 -3.0735002373 -0.8281811208 -3.4634957566 0 -1.0246561379 -1.4383305909 -0.426397239 0 1.2938139297 0.769277748 2.5362387164 0 0.6938688636 1.3873841827 1.9587035074 0 0.8534399107 -0.1582572946 2.628794882 0 1.8899187986 -2.1867652334 -1.2972528203 0 0.9429303943 -1.8996758187 -1.3377816 0 1.9944529303 -2.8700404805 -1.9711241939 0 -0.6474304653 -1.2273590439 -1.3094576844 0 -0.4247935098 -0.2673692536 -1.2948532197 0 2.1687375591 0.5919763065 2.0409009006 0 3.4878489704 0.0622862788 1.37188156 0 3.4919415989 0.2188741285 0.4032117386 0 3.337352123 -0.9039823033 1.4433010095 0 -2.8084467963 1.9283511545 -1.7795358118 0 -3.3090418659 2.5412215627 -2.3316981284 0 -3.0215246173 1.0209386561 -2.1032144512 0 0.4141846631 -1.614659108 2.7425661372 0 1.1465696466 -2.0756141468 2.2784090368 0 -0.3834282244 -1.762368234 2.1838247875 0 3.4164671987 0.0987862283 -1.4298460862 0 2.9077821883 -0.7450026371 -1.4637318204 0 4.3002582162 -0.1193760679 -1.7531522155 0 -3.7959177089 -0.31993068 1.8426503517 0 -3.8566363708 -0.2794008244 2.8051910404 0 -3.5036135198 0.5780898078 1.5648511187 0 -0.1015433756 1.4578364976 -1.4257806273 0 -0.9653862975 1.7887423439 -1.7429562975 0 -2.0968192898 -2.8475427709 1.0620101025 0 0.588618934 1.6952423484 -2.0853116594 0 -2.5222159325 -1.3812168747 1.3916947301 0 -2.2344446191 -0.9823841998 -2.1712777701 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7564,-1.9456,1.1165;2.44,2.7455,-2.9399;-3.4243,2.8661,1.2359;-.1026,2.3362,1.1268;-1.0737,2.2911,1.2566;2.5917,-2.5834,1.3233;2.353,-2.5744,.368;.0089,2.0635,.1839;3.0479,-3.4187,1.4827;2.0597,1.8662,-3.058;2.6164,1.2681,-2.5104;-2.8787,2.1166,.9651;-2.9236,2.0956,-.0192;-3.1123,-.6966,-2.508;-3.0735,-.8282,-3.4635;-1.0247,-1.4383,-.4264;1.2938,.7693,2.5362;.6939,1.3874,1.9587;.8534,-.1583,2.6288;1.8899,-2.1868,-1.2973;.9429,-1.8997,-1.3378;1.9945,-2.87,-1.9711;-.6474,-1.2274,-1.3095;-.4248,-.2674,-1.2949;2.1687,.592,2.0409;3.4878,.0623,1.3719;3.4919,.2189,.4032;3.3374,-.904,1.4433;-2.8084,1.9284,-1.7795;-3.309,2.5412,-2.3317;-3.0215,1.0209,-2.1032;.4142,-1.6147,2.7426;1.1466,-2.0756,2.2784;-.3834,-1.7624,2.1838;3.4165,.0988,-1.4298;2.9078,-.745,-1.4637;4.3003,-.1194,-1.7532;-3.7959,-.3199,1.8426;-3.8566,-.2794,2.8052;-3.5036,.5781,1.5649;-.1015,1.4578,-1.4258;-.9654,1.7887,-1.743;-2.0968,-2.8475,1.062;.5886,1.6952,-2.0853;-2.5222,-1.3812,1.3917;-2.2344,-.9824,-2.1713; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF205/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 14H2OH3O CONF205 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 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 1 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 1.0078250 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 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1452.7943554331 46 46 46 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) -0.0470477272 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.488017 0.000000 5.093942 7.200100 0.000000 4.590052 4.813579 3.365444 0.000000 4.293601 5.492166 2.419952 0.980798 0.000000 4.399511 6.826081 8.117716 5.612550 6.099262 0.000000 4.224044 6.265095 7.983040 5.542528 6.017066 0.984688 0.000000 4.478710 4.016624 3.679355 0.987890 1.541029 5.437214 5.199890 0.000000 5.038390 7.610969 9.024920 6.570513 7.045648 0.965013 1.561498 6.401368 0.000000 6.820474 0.965221 7.036400 4.733794 5.349291 6.267219 5.616297 3.841119 7.037410 0.000000 6.527139 1.548672 7.285486 4.665108 5.371635 5.434322 4.808264 3.832871 6.172292 0.983651 0.000000 4.217063 6.628177 0.965799 2.789397 1.836619 7.221047 7.052087 2.991845 8.125993 6.374581 6.557058 0.000000 4.357013 6.141774 1.555442 3.054377 2.255666 7.356279 7.057028 2.939721 8.265765 5.841273 6.130508 0.985542 0.000000 4.066401 6.546961 5.177512 5.609627 5.220609 7.125656 6.455006 4.960478 7.828393 5.798312 6.056271 4.475627 3.745186 0.000000 4.894889 6.591201 5.987856 6.317447 6.000717 7.621628 6.868533 5.582672 8.285372 5.811558 6.138243 5.321851 4.520431 0.965282 0.000000 1.781382 5.985476 5.200889 4.184439 4.091893 4.177436 3.651064 3.701821 4.914508 5.230547 4.992510 4.243936 4.032450 3.039982 3.714029 0.000000 4.323168 5.933575 5.324299 2.528191 3.091694 3.794261 4.123486 2.976525 4.661145 5.751957 5.240852 4.657596 5.106482 6.856175 7.590924 4.361886 0.000000 4.221575 5.374922 4.434902 1.492208 2.105708 4.446678 4.580245 2.019005 5.372792 5.221281 4.866542 3.779141 4.183289 6.227482 6.964341 4.077585 1.037081 0.000000 3.506094 6.477604 5.420879 3.064683 3.405304 3.256900 3.632824 3.409862 4.093891 6.155719 5.617271 4.676675 5.134000 6.511811 7.279125 3.807891 1.030930 1.692186 0.000000 4.379495 5.227626 7.758138 5.504846 5.946161 2.741754 1.771414 4.878187 3.253742 4.422186 3.733019 6.810020 6.568289 5.358045 5.583358 3.132617 4.877416 4.980595 4.539051 0.000000 3.648560 5.136692 6.957632 5.010974 5.325458 3.204286 2.313732 4.346791 3.833221 4.288158 3.769648 6.003177 5.714130 4.388811 4.668884 2.216948 4.717464 4.661932 4.332929 0.990379 0.000000 4.945394 5.715879 8.517662 6.410900 6.816857 3.360382 2.384879 5.738138 3.652361 4.859811 4.219201 7.565384 7.256395 5.575923 5.663966 3.681167 5.835397 5.938075 5.460305 0.965347 1.564746 0.000000 2.762425 5.289056 5.562893 4.350978 4.375624 4.388911 3.692024 3.672946 5.123843 4.467238 4.280445 4.618868 4.229421 2.791736 3.268798 0.983160 4.748091 4.395093 4.348037 2.712702 1.726864 3.180527 0.000000 3.225563 4.471080 5.021948 3.570251 3.671100 4.617175 3.975387 2.794216 5.450281 3.719354 3.617202 4.100254 3.668129 2.979715 3.468886 1.576452 4.324987 3.817754 4.128050 3.006988 2.130009 3.617180 0.985576 0.000000 4.764480 5.433199 6.091116 3.006147 3.743755 3.282840 3.585857 3.206070 4.143716 5.256808 4.622958 5.381259 5.695353 7.088190 7.732806 4.517463 1.020924 1.677697 1.624339 4.352288 4.373377 5.302102 4.739798 4.311860 0.000000 5.621274 5.185471 7.460398 4.257014 5.078281 2.793774 3.041010 4.185613 3.510472 4.991725 4.157558 6.702089 6.868515 7.693599 8.199092 5.084128 2.582509 3.147470 2.927214 3.838736 4.203353 4.690891 5.094438 4.746464 1.571055 0.000000 5.721765 4.320513 7.452205 4.234086 5.086048 3.083802 3.016764 3.947450 3.820307 4.092041 3.218134 6.670948 6.697767 7.275256 7.691084 4.882032 3.111995 3.407959 3.472339 3.353380 3.743898 4.173888 4.707359 4.296588 2.138247 0.981253 0.000000 5.209401 5.773771 7.744436 4.736273 5.449867 1.841433 2.217085 4.633655 2.531672 5.437631 4.568281 6.927571 7.094807 7.566628 8.073502 4.775816 2.858384 3.536100 2.851547 3.354285 3.802510 4.162579 4.853941 4.696435 1.990145 0.980523 1.538340 0.000000 4.949886 5.436940 3.217321 3.991816 3.515563 7.690623 7.178252 3.436659 8.574986 5.033609 5.513565 2.751986 1.772026 2.741076 3.241056 4.043197 6.066128 5.151048 6.098912 6.264297 5.377896 6.791842 3.853501 3.276875 6.415138 7.284022 6.883429 7.495307 0.000000 5.867913 5.784727 3.584162 4.720633 4.235015 8.627873 8.094245 4.191060 9.512177 5.459543 6.063337 3.351787 2.386384 3.248606 3.562207 4.968443 6.929854 5.980149 7.015692 7.103037 6.228058 7.585435 4.725606 4.157177 7.274974 8.127690 7.689370 8.384188 0.964929 0.000000 4.557142 5.788120 3.836157 4.547840 4.086049 7.499409 6.922354 3.937146 8.331114 5.238802 5.658039 3.261202 2.346845 1.766953 2.296151 3.584300 6.341136 5.517029 6.228785 5.921251 4.983250 6.349582 3.364701 3.009352 6.655563 7.440917 7.025007 7.531162 0.986695 1.564011 0.000000 2.732197 7.443475 6.089426 4.299645 4.435845 2.773899 3.212231 4.498899 3.431970 6.962077 6.383850 5.284346 5.703890 6.391198 7.162241 3.484779 2.549407 3.115273 1.525449 4.338806 4.124323 5.127583 4.206652 4.338183 2.905173 3.760098 4.278669 3.276898 6.586933 7.542010 6.498620 0.000000 3.129541 7.221277 6.811758 4.727647 5.004182 1.805156 2.313814 4.776369 2.460120 6.696929 6.022732 5.958331 6.264548 6.553578 7.234262 3.526518 2.860344 3.507065 1.971028 3.653804 3.626191 4.405514 4.100093 4.301992 2.866579 3.297575 3.779128 2.621003 6.938358 7.900679 6.794135 0.981992 0.000000 1.748631 7.385469 5.618542 4.241967 4.215053 3.204092 3.382962 4.334864 3.874163 6.827301 6.341794 4.770501 5.117604 5.531352 6.324668 2.707292 3.057216 3.336494 2.073888 4.179249 3.765606 4.913742 3.543862 3.786546 3.475186 4.356077 4.702595 3.889654 5.933831 6.889851 5.751961 0.984985 1.564597 0.000000 6.117337 3.199819 7.846013 4.891461 5.673218 3.931195 3.392543 4.251552 4.581682 2.759604 1.781814 7.031066 6.795150 6.664827 6.864013 4.805540 4.548081 4.533795 4.807052 2.751668 3.181306 3.336021 4.276496 3.861033 3.721042 2.802874 1.838537 3.044138 6.497626 7.211886 6.538465 5.418359 4.861235 5.564326 0.000000 5.463838 3.818571 7.773216 5.026640 5.698318 3.353695 2.647623 4.359563 3.981206 3.174799 2.287543 6.897159 6.645384 6.110176 6.307275 4.125632 4.571401 4.600168 4.616640 1.772693 2.282493 2.367996 3.591101 3.370863 3.823107 3.004812 2.180775 2.942897 6.318372 7.085304 6.219660 4.966616 4.344654 5.017147 0.985844 0.000000 6.946435 3.616137 8.804309 5.805969 6.614310 4.295952 3.783980 5.189678 4.788006 3.265764 2.309480 7.995328 7.752246 7.473222 7.602631 5.643991 5.312936 5.390199 5.575260 3.208065 3.822780 3.595887 5.089608 4.749532 4.409563 3.234014 2.327594 3.429301 7.397808 8.081766 7.418313 6.127718 5.479608 6.335308 0.966027 1.553757 0.000000 2.707347 8.435418 3.264493 4.605193 3.817203 6.796705 6.713132 4.786329 7.521303 7.942528 7.911314 2.747367 3.172092 4.420120 5.379163 3.752237 5.250982 4.804849 4.718123 6.758165 5.921775 7.387579 4.546667 4.605559 6.037217 7.308965 7.448167 7.168273 4.376083 5.084135 4.238805 4.495679 5.263126 3.720499 7.931144 7.486818 8.861043 0.000000 3.168415 9.044539 3.541715 4.873488 4.092662 7.006138 7.054513 5.225219 7.699157 8.601367 8.517666 3.175385 3.806349 5.381282 6.341206 4.450437 5.263003 4.919534 4.714935 7.313753 6.544108 7.984976 5.303580 5.346780 6.135843 7.490834 7.747218 7.348355 5.195439 5.885864 5.145944 4.475126 5.341905 3.827331 8.424761 8.012356 9.345535 0.965305 0.000000 3.102057 7.766399 2.312876 3.853507 2.988915 6.870717 6.757983 4.056022 7.674875 7.347131 7.385023 1.765563 2.269014 4.285581 5.238976 3.765136 4.898516 4.292894 4.545118 6.702705 5.859723 7.390633 4.436111 4.286239 5.692309 7.013119 7.100439 7.000723 3.673062 4.367475 3.726021 4.641584 5.401436 3.949231 7.555492 7.213105 8.508585 0.984406 1.548663 0.000000 4.559064 3.226461 4.484208 2.699475 2.972355 5.580592 5.049900 1.723362 6.493018 2.738949 2.932535 3.723258 3.217052 3.857146 4.267398 3.199795 4.256610 3.477410 4.468035 4.155185 3.517323 4.839537 2.742590 1.760104 4.233411 4.760064 4.218219 5.063183 2.770172 3.504634 3.029206 5.203972 5.269163 4.845454 3.771397 3.729609 4.687284 5.243234 5.917756 4.614316 0.000000 4.769432 3.734258 4.010011 3.046236 3.043306 6.416456 5.874093 2.176546 7.323198 3.299466 3.699926 3.331920 2.626835 3.372179 3.775273 3.485806 4.945180 4.076334 5.119682 4.914883 4.172561 5.524216 3.063639 2.172702 5.056932 5.702120 5.190212 5.993043 1.848702 2.530921 2.224188 5.797091 5.963639 5.326225 4.706870 4.636730 5.600717 5.031400 5.772537 4.341643 0.977918 0.000000 0.965606 8.238936 5.868375 5.554461 5.243097 4.703249 4.511870 5.415122 5.193395 7.514694 7.205210 5.026248 5.127120 4.289835 5.050934 2.313173 5.172150 5.150399 4.288485 4.679405 3.987171 5.093026 3.217077 3.873986 5.566282 6.304891 6.408680 5.783859 5.602674 6.482709 5.083195 3.263344 3.548954 2.317710 6.729527 5.987160 7.502708 3.144067 3.568051 3.737229 5.357847 5.535623 0.000000 5.385758 2.293676 5.338959 3.347579 3.779836 5.825645 5.230854 2.370831 6.703106 1.771838 2.115462 4.637304 4.094514 4.426794 4.655983 3.895373 4.765862 4.057082 5.072316 4.169461 3.688872 4.778202 3.266706 2.345991 4.554075 4.798361 4.098987 5.173259 3.418756 3.996016 3.672621 5.856132 5.794198 5.579021 3.312859 3.423401 4.144808 6.222055 6.897574 5.596256 0.983701 1.594014 6.144437 0.000000 0.990321 7.772775 4.344825 4.443384 3.949951 5.253803 5.122418 4.442013 5.931775 7.165156 6.975003 3.541695 3.773598 4.003067 4.917585 2.356142 4.527327 4.281338 3.797512 5.229367 4.441405 5.824555 3.291613 3.585719 5.130303 6.181017 6.301387 5.879197 4.592589 5.465187 4.270135 3.240648 3.837765 2.312393 6.739396 6.167910 7.617641 1.718140 2.234423 2.198183 4.675259 4.722118 1.561975 5.588512 0.000000 3.459178 6.028121 5.275879 5.141486 4.879908 6.169881 5.479709 4.456084 6.869538 5.228827 5.358223 4.455951 3.818446 0.982689 1.548425 2.171655 6.138211 5.589952 5.766707 4.384613 3.410550 4.635395 1.822460 2.134058 6.293574 6.811017 6.392380 6.642006 2.992544 3.687315 2.153469 5.617906 5.694394 4.795994 5.800987 5.196101 6.604692 4.357598 5.281187 4.243174 3.325614 3.077842 3.735225 3.891884 3.596756 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.117,-2.1519,1.4857;-1.4659,4.2203,-1.4798;3.9413,-.4451,-2.3948;.6092,.0066,-2.5332;1.5259,-.2994,-2.3661;-3.2541,-1.8443,1.093;-2.9571,-1.0405,1.5783;.4958,.7381,-1.8789;-3.9173,-2.2698,1.6501;-1.3146,3.872,-.5924;-2.0406,3.2259,-.4409;3.2426,-.4382,-1.7281;3.347,.4123,-1.2411;2.9869,1.3499,2.3669;2.9803,2.1413,2.9194;.6439,-.4404,1.6272;-1.2313,-1.6748,-2.1126;-.4565,-1.0012,-2.2589;-1.0485,-2.2405,-1.2703;-2.2997,.5151,2.1126;-1.3103,.509,2.0682;-2.5288,.8284,2.9965;.3931,.4971,1.7847;.4213,.944,.9067;-2.0872,-1.161,-1.8984;-3.4494,-.5699,-1.3855;-3.3483,.3532,-1.0685;-3.5547,-1.0826,-.5564;3.3119,1.9111,-.2964;3.9879,2.5776,-.4694;3.3086,1.7613,.6789;-1.0026,-3.0563,.0178;-1.7951,-2.7194,.4898;-.2329,-2.7696,.5616;-3.1825,1.903,-.0933;-2.904,1.4733,.7491;-4.0689,2.2488,.074;3.4491,-2.4409,.1412;3.4531,-3.2823,-.3319;3.4141,-1.7511,-.5602;.5568,1.8721,-.5827;1.4958,2.1438,-.5517;1.2199,-2.5591,2.3552;-.0042,2.6795,-.6134;1.9808,-2.2828,1.0194;2.0446,1.0833,2.2851; 0.3146761 0.2306532 0.1957809 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= 516 RedAO= T EigKep= 1.08D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 529 528 528 528 529 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67152753827 -1147.67152754 1 1.143723223515e+03 -5.599626059144e+03 1.855466858807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT11331S Tue Nov 5 18:03:41 2024 -19.16786 -19.13434 -19.13425 -19.13382 -19.13300 -19.13264 -19.13228 -19.12723 -19.12657 -19.12642 -19.12542 -19.12468 -19.12398 -19.12383 -19.12106 -1.07241 -1.03466 -1.03232 -1.02774 -1.02367 -1.02292 -1.01990 -1.01834 -1.01328 -1.00999 -1.00967 -1.00718 -1.00339 -1.00073 -0.99442 -0.57519 -0.56188 -0.55329 -0.54913 -0.54348 -0.54177 -0.54074 -0.54045 -0.53788 -0.53635 -0.53410 -0.53191 -0.53164 -0.53023 -0.52823 -0.52736 -0.44920 -0.44059 -0.43525 -0.42968 -0.42604 -0.41795 -0.41556 -0.40989 -0.40435 -0.39842 -0.39508 -0.39312 -0.38296 -0.38184 -0.37031 -0.33660 -0.33587 -0.33363 -0.33332 -0.33199 -0.33085 -0.32937 -0.32909 -0.32767 -0.32652 -0.32485 -0.32440 -0.32273 -0.32118 -0.00515 0.01814 0.02918 0.03954 0.04957 0.05717 0.06542 0.06847 0.07758 0.08466 0.09161 0.09929 0.10228 0.10454 0.11112 0.11620 0.12108 0.12561 0.12795 0.13666 0.14267 0.14372 0.14429 0.15333 0.15499 0.15663 0.16207 0.16799 0.17275 0.17555 0.18100 0.18308 0.18690 0.19011 0.19234 0.19644 0.20207 0.20788 0.20914 0.21427 0.21974 0.22328 0.22908 0.23088 0.23423 0.24055 0.24457 0.24475 0.24909 0.25336 0.25976 0.26201 0.26410 0.26559 0.27088 0.27220 0.27500 0.27760 0.28032 0.28481 0.28819 0.29168 0.29357 0.29814 0.30100 0.30453 0.30735 0.30920 0.31475 0.32317 0.32783 0.33677 0.34007 0.34861 0.35115 0.36521 0.37272 0.37784 0.40047 0.40773 0.41693 0.42352 0.44489 0.45187 0.46278 0.46744 0.47081 0.47797 0.49043 0.50661 0.51519 0.51586 0.52151 0.53137 0.53746 0.53971 0.55163 0.56171 0.56542 0.56974 0.57410 0.57790 0.58075 0.59082 0.59193 0.60268 0.60939 0.61751 0.62301 0.62848 0.63630 0.64120 0.65495 0.65918 0.66151 0.66985 0.68143 0.68167 0.68792 0.70210 0.73750 0.75455 0.94828 0.94969 0.95859 0.96445 0.96762 0.96971 0.97964 0.98595 0.99142 0.99509 0.99971 1.00412 1.00666 1.01305 1.01936 1.02436 1.02788 1.03395 1.04106 1.05496 1.05867 1.06424 1.06747 1.07505 1.08010 1.08314 1.09020 1.09407 1.09762 1.10789 1.11032 1.11633 1.11937 1.12331 1.13636 1.14023 1.14163 1.15206 1.15500 1.16472 1.16568 1.17095 1.18131 1.18978 1.20965 1.22548 1.23160 1.23633 1.24690 1.26328 1.27731 1.27943 1.28691 1.29117 1.29829 1.30335 1.31179 1.31517 1.32322 1.32928 1.33773 1.33937 1.34905 1.35752 1.35968 1.37045 1.37966 1.38085 1.39443 1.39719 1.40713 1.41607 1.41759 1.42973 1.44422 1.44631 1.45668 1.45818 1.46948 1.48227 1.49761 1.50752 1.51642 1.51873 1.53599 1.55289 1.56296 1.56847 1.57528 1.58012 1.58906 1.59257 1.60248 1.60811 1.61158 1.61761 1.62579 1.63347 1.64587 1.65533 1.65602 1.66361 1.67872 1.68371 1.69636 1.71329 1.71746 1.72612 1.73047 1.75145 1.76668 1.77493 1.78540 1.80074 1.81397 1.82144 1.85241 1.85854 1.87484 1.89032 1.93021 2.01565 2.01722 2.02707 2.03173 2.03639 2.04277 2.04728 2.05268 2.05626 2.18726 2.20399 2.22560 2.23667 2.24773 2.25671 2.27177 2.28253 2.29600 2.29898 2.32136 2.32685 2.34036 2.35224 2.36353 2.37800 2.40982 2.43456 2.45227 2.46227 2.48475 2.49176 2.54571 2.55464 2.57943 2.58488 2.58736 2.59829 2.60679 2.61827 2.62441 2.63728 2.67693 2.69486 2.70708 2.70991 2.71907 2.73180 2.74219 2.74584 2.75125 2.75949 2.77267 2.78843 2.79222 2.80309 2.81941 2.83226 2.84618 2.84902 2.87510 2.88298 2.90712 2.94678 3.06431 3.06859 3.07759 3.08647 3.08826 3.08892 3.09763 3.10343 3.10946 3.11263 3.11873 3.12358 3.12458 3.12843 3.13691 3.14075 3.14168 3.14877 3.15149 3.15252 3.15635 3.16026 3.16557 3.17161 3.17742 3.18737 3.20510 3.22871 3.27582 3.28351 3.29681 3.30241 3.30440 3.30984 3.31859 3.32066 3.32533 3.33236 3.33526 3.34143 3.34963 3.35716 3.36718 3.38836 3.54529 3.67075 3.68605 3.69061 3.69982 3.70474 3.70864 3.71575 3.72421 3.73303 3.74437 3.74641 3.75354 3.76498 3.79245 3.88343 3.89757 3.90360 3.90623 3.91802 3.91912 3.92325 3.93094 3.93374 3.94317 3.94695 3.95375 3.95853 3.96090 3.98378 4.01924 4.97378 4.98883 4.99772 5.00981 5.01770 5.02353 5.03083 5.03813 5.05658 5.07100 5.07661 5.10850 5.11525 5.17045 5.25138 5.37877 5.38218 5.39285 5.39823 5.41986 5.43143 5.44725 5.45242 5.46449 5.47228 5.48843 5.50114 5.51752 5.52366 5.64652 5.64834 5.65542 5.66663 5.66815 5.66969 5.67565 5.67879 5.68638 5.69395 5.70002 5.72395 5.72974 5.73972 5.77697 5.79893 49.87379 49.87975 49.88388 49.88963 49.90739 49.90976 49.91391 49.91734 49.92361 49.93397 49.93853 49.94649 49.95403 49.96485 49.97784 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 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 H -0.793666 0.318567 0.335971 -0.791930 0.389504 -0.740102 0.392943 0.403597 0.357473 -0.735469 0.412678 -0.739590 0.430095 -0.724261 0.322014 0.468315 -0.727445 0.566125 0.477192 -0.758828 0.432468 0.343506 -0.865625 0.423942 0.488148 -0.733061 0.395092 0.360404 -0.751023 0.352171 0.407954 -0.769222 0.392413 0.431726 -0.740576 0.422701 0.338648 -0.747272 0.321347 0.422565 -0.823684 0.393051 0.330206 0.456924 0.457224 0.396792 1.00000 0.0155 3.5597 4.8912 6.0494 -45.1288 -77.2190 -81.9993 -0.0661 -32.7658 -8.0738 22.9869 -9.1033 -13.8836 -0.0661 -32.7658 -8.0738 -22.6556 23.8886 85.3807 46.2508 74.2475 5.1650 4.5652 18.3857 7.1032 45.5247 -2804.2499 -2281.2219 -1323.6302 126.6537 -648.2982 -54.4974 -170.1410 -184.7009 -11.9130 -539.2566 -637.0251 -441.9061 -5.0602 2.2712 -18.3539 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF205 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6715275 RMSD=1.943e-09 Dipole=-0.1324981,-1.0445716,-2.1344324 Quadrupole=6.5898531,7.333535,-13.9233881,-24.064418,-10.6532739,-3.6826736 PG=C01 [X(H31O15)] 0 -1.7563822367 -1.9455862245 1.1165195052 0 2.4399945722 2.7454941792 -2.9399054679 0 -3.4243009195 2.8660718717 1.235850541 0 -0.1026237135 2.3361838534 1.126800685 0 -1.0737424314 2.2910846988 1.2566472314 0 2.5917319644 -2.5834252658 1.3233066526 0 2.3529867656 -2.5744048712 0.3680428655 0 0.0088975815 2.0635014145 0.1838620818 0 3.0478964494 -3.4187441377 1.482703052 0 2.0597135703 1.8662332002 -3.0579633701 0 2.6164307051 1.2680753572 -2.5103849539 0 -2.8786580103 2.116579205 0.9651073022 0 -2.9236267877 2.0956111116 -0.0191851583 0 -3.1123008054 -0.6966244722 -2.5080080491 0 -3.0735002373 -0.8281811208 -3.4634957566 0 -1.0246561379 -1.4383305909 -0.426397239 0 1.2938139297 0.769277748 2.5362387164 0 0.6938688636 1.3873841827 1.9587035074 0 0.8534399107 -0.1582572946 2.628794882 0 1.8899187986 -2.1867652334 -1.2972528203 0 0.9429303943 -1.8996758187 -1.3377816 0 1.9944529303 -2.8700404805 -1.9711241939 0 -0.6474304653 -1.2273590439 -1.3094576844 0 -0.4247935098 -0.2673692536 -1.2948532197 0 2.1687375591 0.5919763065 2.0409009006 0 3.4878489704 0.0622862788 1.37188156 0 3.4919415989 0.2188741285 0.4032117386 0 3.337352123 -0.9039823033 1.4433010095 0 -2.8084467963 1.9283511545 -1.7795358118 0 -3.3090418659 2.5412215627 -2.3316981284 0 -3.0215246173 1.0209386561 -2.1032144512 0 0.4141846631 -1.614659108 2.7425661372 0 1.1465696466 -2.0756141468 2.2784090368 0 -0.3834282244 -1.762368234 2.1838247875 0 3.4164671987 0.0987862283 -1.4298460862 0 2.9077821883 -0.7450026371 -1.4637318204 0 4.3002582162 -0.1193760679 -1.7531522155 0 -3.7959177089 -0.31993068 1.8426503517 0 -3.8566363708 -0.2794008244 2.8051910404 0 -3.5036135198 0.5780898078 1.5648511187 0 -0.1015433756 1.4578364976 -1.4257806273 0 -0.9653862975 1.7887423439 -1.7429562975 0 -2.0968192898 -2.8475427709 1.0620101025 0 0.588618934 1.6952423484 -2.0853116594 0 -2.5222159325 -1.3812168747 1.3916947301 0 -2.2344446191 -0.9823841998 -2.1712777701 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7564,-1.9456,1.1165;2.44,2.7455,-2.9399;-3.4243,2.8661,1.2359;-.1026,2.3362,1.1268;-1.0737,2.2911,1.2566;2.5917,-2.5834,1.3233;2.353,-2.5744,.368;.0089,2.0635,.1839;3.0479,-3.4187,1.4827;2.0597,1.8662,-3.058;2.6164,1.2681,-2.5104;-2.8787,2.1166,.9651;-2.9236,2.0956,-.0192;-3.1123,-.6966,-2.508;-3.0735,-.8282,-3.4635;-1.0247,-1.4383,-.4264;1.2938,.7693,2.5362;.6939,1.3874,1.9587;.8534,-.1583,2.6288;1.8899,-2.1868,-1.2973;.9429,-1.8997,-1.3378;1.9945,-2.87,-1.9711;-.6474,-1.2274,-1.3095;-.4248,-.2674,-1.2949;2.1687,.592,2.0409;3.4878,.0623,1.3719;3.4919,.2189,.4032;3.3374,-.904,1.4433;-2.8084,1.9284,-1.7795;-3.309,2.5412,-2.3317;-3.0215,1.0209,-2.1032;.4142,-1.6147,2.7426;1.1466,-2.0756,2.2784;-.3834,-1.7624,2.1838;3.4165,.0988,-1.4298;2.9078,-.745,-1.4637;4.3003,-.1194,-1.7532;-3.7959,-.3199,1.8426;-3.8566,-.2794,2.8052;-3.5036,.5781,1.5649;-.1015,1.4578,-1.4258;-.9654,1.7887,-1.743;-2.0968,-2.8475,1.062;.5886,1.6952,-2.0853;-2.5222,-1.3812,1.3917;-2.2344,-.9824,-2.1713; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF205/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 14H2OH3O CONF205 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 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 1 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 1.0078250 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 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1452.7943554331 46 46 46 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) -0.0470477272 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.488017 0.000000 5.093942 7.200100 0.000000 4.590052 4.813579 3.365444 0.000000 4.293601 5.492166 2.419952 0.980798 0.000000 4.399511 6.826081 8.117716 5.612550 6.099262 0.000000 4.224044 6.265095 7.983040 5.542528 6.017066 0.984688 0.000000 4.478710 4.016624 3.679355 0.987890 1.541029 5.437214 5.199890 0.000000 5.038390 7.610969 9.024920 6.570513 7.045648 0.965013 1.561498 6.401368 0.000000 6.820474 0.965221 7.036400 4.733794 5.349291 6.267219 5.616297 3.841119 7.037410 0.000000 6.527139 1.548672 7.285486 4.665108 5.371635 5.434322 4.808264 3.832871 6.172292 0.983651 0.000000 4.217063 6.628177 0.965799 2.789397 1.836619 7.221047 7.052087 2.991845 8.125993 6.374581 6.557058 0.000000 4.357013 6.141774 1.555442 3.054377 2.255666 7.356279 7.057028 2.939721 8.265765 5.841273 6.130508 0.985542 0.000000 4.066401 6.546961 5.177512 5.609627 5.220609 7.125656 6.455006 4.960478 7.828393 5.798312 6.056271 4.475627 3.745186 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.117,-2.1519,1.4857;-1.4659,4.2203,-1.4798;3.9413,-.4451,-2.3948;.6092,.0066,-2.5332;1.5259,-.2994,-2.3661;-3.2541,-1.8443,1.093;-2.9571,-1.0405,1.5783;.4958,.7381,-1.8789;-3.9173,-2.2698,1.6501;-1.3146,3.872,-.5924;-2.0406,3.2259,-.4409;3.2426,-.4382,-1.7281;3.347,.4123,-1.2411;2.9869,1.3499,2.3669;2.9803,2.1413,2.9194;.6439,-.4404,1.6272;-1.2313,-1.6748,-2.1126;-.4565,-1.0012,-2.2589;-1.0485,-2.2405,-1.2703;-2.2997,.5151,2.1126;-1.3103,.509,2.0682;-2.5288,.8284,2.9965;.3931,.4971,1.7847;.4213,.944,.9067;-2.0872,-1.161,-1.8984;-3.4494,-.5699,-1.3855;-3.3483,.3532,-1.0685;-3.5547,-1.0826,-.5564;3.3119,1.9111,-.2964;3.9879,2.5776,-.4694;3.3086,1.7613,.6789;-1.0026,-3.0563,.0178;-1.7951,-2.7194,.4898;-.2329,-2.7696,.5616;-3.1825,1.903,-.0933;-2.904,1.4733,.7491;-4.0689,2.2488,.074;3.4491,-2.4409,.1412;3.4531,-3.2823,-.3319;3.4141,-1.7511,-.5602;.5568,1.8721,-.5827;1.4958,2.1438,-.5517;1.2199,-2.5591,2.3552;-.0042,2.6795,-.6134;1.9808,-2.2828,1.0194;2.0446,1.0833,2.2851; 0.3146761 0.2306532 0.1957809 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= 864 RedAO= T EigKep= 6.41D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 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= 936 929 930 930 936 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68360588712 -1147.71126322068 -0.027657333560 -1147.71136220935 -0.000098988667 -1147.71138076718 -0.000018557836 -1147.71139025319 -0.000009486003 -1147.71139032604 -0.000000072850 -1147.71139036158 -0.000000035540 -1147.71139036174 -0.000000000160 -1147.71139036191 -0.000000000175 -1147.71139036 9 1.143622895854e+03 -5.599831703369e+03 1.855732967870e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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. PT3785.800S Tue Nov 5 18:11:38 2024 -19.16752 -19.13409 -19.13408 -19.13364 -19.13283 -19.13239 -19.13196 -19.12702 -19.12646 -19.12640 -19.12532 -19.12475 -19.12399 -19.12361 -19.12100 -1.07151 -1.03389 -1.03156 -1.02696 -1.02282 -1.02211 -1.01909 -1.01752 -1.01240 -1.00907 -1.00871 -1.00630 -1.00249 -0.99983 -0.99353 -0.57421 -0.56096 -0.55239 -0.54824 -0.54257 -0.54086 -0.53976 -0.53956 -0.53699 -0.53547 -0.53317 -0.53101 -0.53073 -0.52925 -0.52730 -0.52641 -0.44924 -0.44065 -0.43531 -0.42974 -0.42617 -0.41806 -0.41573 -0.41012 -0.40450 -0.39863 -0.39531 -0.39323 -0.38311 -0.38190 -0.37045 -0.33684 -0.33614 -0.33388 -0.33371 -0.33231 -0.33122 -0.32964 -0.32940 -0.32781 -0.32669 -0.32508 -0.32461 -0.32289 -0.32133 -0.00617 0.01671 0.02760 0.03785 0.04793 0.05552 0.06407 0.06674 0.07595 0.08309 0.09023 0.09775 0.10114 0.10275 0.10981 0.11501 0.11990 0.12448 0.12695 0.13445 0.14078 0.14249 0.14306 0.15162 0.15332 0.15481 0.16056 0.16618 0.17054 0.17322 0.17818 0.18122 0.18489 0.18750 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0.86661 0.87084 0.87645 0.87826 0.88817 0.89285 0.89689 0.90298 0.90378 0.90895 0.91885 0.92069 0.92723 0.93035 0.93818 0.94138 0.94399 0.94549 0.94828 0.95276 0.96063 0.96803 0.97068 0.97481 0.98027 0.98303 0.98980 0.99556 1.00113 1.00267 1.01318 1.01591 1.02005 1.02243 1.02742 1.03020 1.03431 1.04239 1.04948 1.05338 1.05846 1.06565 1.06900 1.07268 1.07720 1.07862 1.08395 1.08987 1.09476 1.10067 1.10462 1.10568 1.11211 1.11668 1.12251 1.12639 1.13153 1.13324 1.13640 1.14353 1.15040 1.15801 1.16291 1.16929 1.17225 1.17933 1.18192 1.18591 1.19181 1.19559 1.20091 1.20705 1.21018 1.21409 1.22135 1.22810 1.23295 1.23604 1.24427 1.24523 1.26040 1.26564 1.26653 1.27663 1.28454 1.28949 1.29270 1.30606 1.31642 1.31817 1.32256 1.32636 1.32788 1.34537 1.35099 1.35488 1.35804 1.37016 1.37831 1.38083 1.38876 1.40037 1.40985 1.42329 1.42470 1.42839 1.43473 1.44279 1.44932 1.45615 1.47513 1.47696 1.48616 1.49117 1.51141 1.52639 1.52776 1.53378 1.53485 1.53990 1.54377 1.55449 1.56432 1.56652 1.56942 1.57592 1.58010 1.58855 1.59761 1.60206 1.60728 1.61176 1.61689 1.62231 1.63380 1.64001 1.65158 1.66329 1.67101 1.67842 1.69327 1.70730 1.71283 1.72920 1.73273 1.74046 1.75464 1.76995 1.77995 1.80038 1.81245 1.82305 1.84015 1.85809 1.85953 1.88293 1.89087 1.90972 1.92308 1.94363 1.97137 1.97882 1.98529 2.01939 2.02360 2.05512 2.06724 2.09547 2.11286 2.13806 2.15453 2.16400 2.18461 2.18725 2.19806 2.21220 2.22224 2.24395 2.25232 2.25604 2.26486 2.26818 2.28549 2.28643 2.29936 2.30790 2.35355 2.36902 2.39184 2.41292 2.45800 2.71195 2.72215 2.72574 2.73257 2.75023 2.75312 2.75906 2.76532 2.77562 2.78640 2.79782 2.80158 2.80709 2.82689 2.83749 2.83954 2.85129 2.87024 2.87865 2.89464 2.91292 2.92200 2.93880 2.95589 2.96576 2.97193 2.98374 3.00184 3.03226 3.05888 3.08469 3.11279 3.11969 3.12317 3.13891 3.15164 3.16430 3.17536 3.19028 3.19571 3.20481 3.20552 3.22297 3.23505 3.24483 3.24944 3.25598 3.25903 3.26234 3.27369 3.27951 3.28950 3.29713 3.31066 3.31336 3.32136 3.32988 3.33157 3.34559 3.34755 3.35309 3.36096 3.36363 3.37729 3.38651 3.38897 3.39142 3.39744 3.40882 3.41442 3.41719 3.42345 3.43324 3.44006 3.44781 3.45367 3.45581 3.46476 3.47001 3.47550 3.47997 3.49280 3.49561 3.50232 3.51894 3.52421 3.52815 3.53045 3.53643 3.54046 3.54696 3.55256 3.55977 3.57220 3.57493 3.58379 3.59151 3.60771 3.61312 3.61723 3.63123 3.63664 3.64771 3.65978 3.66645 3.73794 3.79457 3.79774 3.81953 3.82978 3.84446 3.85330 3.85949 3.89311 3.91466 3.94694 3.95849 3.97224 3.97388 4.00318 4.00455 4.01911 4.02698 4.03215 4.03341 4.03884 4.04261 4.04935 4.05047 4.05823 4.07265 4.09600 4.09985 4.11344 4.12759 4.13730 4.15271 4.15978 4.16565 4.17193 4.18329 4.20343 4.21803 4.21924 4.22799 4.23694 4.23849 4.25398 4.27541 4.28970 4.29691 4.31752 4.32676 4.33045 4.33753 4.34843 4.35652 4.35830 4.37144 4.38598 4.39483 4.40674 4.41545 4.42632 4.43158 4.45155 4.48642 4.51446 4.62506 4.63083 4.63603 4.64588 4.64913 4.65075 4.65944 4.66511 4.67101 4.69090 4.73937 4.74383 4.76109 4.77102 4.80667 4.83324 4.83588 4.84424 4.84804 4.85882 4.86057 4.86862 4.87594 4.87846 4.89555 4.89852 4.90753 4.91581 4.92010 4.94555 4.97054 5.02699 5.04143 5.04644 5.05361 5.07758 5.08341 5.09421 5.10711 5.11662 5.12212 5.15802 5.16463 5.17582 5.18137 5.19891 5.20004 5.20162 5.20995 5.21823 5.22678 5.23695 5.23978 5.25826 5.26424 5.27146 5.27592 5.28496 5.28900 5.28920 5.29650 5.30314 5.31334 5.31485 5.32109 5.32711 5.33015 5.33695 5.35038 5.35502 5.36416 5.36693 5.37165 5.37563 5.38489 5.38923 5.39473 5.40280 5.40546 5.41249 5.41501 5.41888 5.42596 5.43230 5.43779 5.44150 5.45544 5.45808 5.46315 5.46392 5.47875 5.48124 5.48312 5.49806 5.49881 5.51155 5.51594 5.54189 5.54440 5.55291 5.55810 5.56220 5.56871 5.57047 5.57409 5.57806 5.57967 5.58063 5.58218 5.58620 5.59377 5.59471 5.60088 5.60591 5.61367 5.62596 5.62948 5.63296 5.64987 5.65501 5.66472 5.68501 5.68992 5.69045 5.69918 5.70118 5.71092 5.73045 5.73984 5.74911 5.75233 5.75693 5.76976 5.77429 5.78030 5.79088 5.79262 5.81881 5.84802 5.87413 5.88196 5.88961 5.90043 5.93140 5.94015 5.95026 5.98665 5.98688 6.00564 6.03990 6.71407 6.77724 6.92630 6.94159 6.94735 6.95496 6.95959 6.97052 6.97953 6.98064 6.98713 6.99307 6.99483 7.00223 7.00309 7.00632 7.01690 7.02388 7.02975 7.03420 7.04030 7.05104 7.05675 7.06735 7.09988 7.10169 7.11446 7.12756 7.14316 7.17050 7.20545 14.36582 14.36825 14.36959 14.38334 14.38529 14.38847 14.39130 14.39274 14.39457 14.39707 14.39918 14.40097 14.40365 14.40550 14.40740 14.41330 14.41375 14.42165 14.42784 14.43440 14.43967 14.44213 14.44507 14.44807 14.45244 14.45354 14.45486 14.45792 14.46268 14.46627 14.46950 14.47407 14.47782 14.48001 14.48145 14.48557 14.49052 14.49695 14.50045 14.50302 14.50808 14.51612 14.53354 14.54329 14.56430 14.65937 14.66406 14.66618 14.66793 14.67343 14.67494 14.67831 14.68078 14.68427 14.69046 14.69939 14.71256 14.74237 14.79973 14.82783 14.88957 15.04178 15.04918 15.05127 15.05366 15.05403 15.05848 15.05959 15.06215 15.06525 15.06708 15.06779 15.06911 15.06962 15.07255 50.00287 50.01085 50.01267 50.01756 50.02262 50.02870 50.03651 50.04015 50.05644 50.06269 50.06933 50.07563 50.08975 50.10770 50.13913 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 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 H -0.844386 0.292732 0.302534 -0.999490 0.447304 -0.742566 0.449605 0.517921 0.317983 -0.809993 0.505496 -0.789555 0.495282 -0.780942 0.295650 0.546020 -0.936369 0.702110 0.613382 -0.809751 0.515784 0.311486 -1.071588 0.556778 0.602072 -0.853777 0.440717 0.399438 -0.747425 0.301854 0.460161 -0.960441 0.450569 0.523510 -0.792819 0.496879 0.299807 -0.827615 0.302282 0.512046 -0.874254 0.401416 0.297248 0.479854 0.527458 0.475592 1.00000 -0.0026 3.3270 4.6366 5.7068 -44.7752 -76.3220 -81.0274 0.1216 -31.5036 -7.6432 22.5997 -8.9471 -13.6525 0.1216 -31.5036 -7.6432 -21.8290 22.4967 81.5708 44.5756 71.2300 5.1097 4.1795 17.0060 6.5023 43.5790 -2790.4042 -2254.1146 -1311.7595 127.4211 -625.1969 -49.6114 -163.9079 -178.7468 -8.9579 -540.8350 -629.9404 -441.5040 -5.6229 3.2008 -17.7266 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GALAPAGAR LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF205 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7113904 RMSD=3.348e-09 Dipole=-0.1223395,-1.000112,-2.0064481 Quadrupole=6.6146612,6.8428045,-13.4574657,-23.3504504,-10.0935334,-3.5678964 PG=C01 [X(H31O15)] 0 -1.7563822367 -1.9455862245 1.1165195052 0 2.4399945722 2.7454941792 -2.9399054679 0 -3.4243009195 2.8660718717 1.235850541 0 -0.1026237135 2.3361838534 1.126800685 0 -1.0737424314 2.2910846988 1.2566472314 0 2.5917319644 -2.5834252658 1.3233066526 0 2.3529867656 -2.5744048712 0.3680428655 0 0.0088975815 2.0635014145 0.1838620818 0 3.0478964494 -3.4187441377 1.482703052 0 2.0597135703 1.8662332002 -3.0579633701 0 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2.1838247875 0 3.4164671987 0.0987862283 -1.4298460862 0 2.9077821883 -0.7450026371 -1.4637318204 0 4.3002582162 -0.1193760679 -1.7531522155 0 -3.7959177089 -0.31993068 1.8426503517 0 -3.8566363708 -0.2794008244 2.8051910404 0 -3.5036135198 0.5780898078 1.5648511187 0 -0.1015433756 1.4578364976 -1.4257806273 0 -0.9653862975 1.7887423439 -1.7429562975 0 -2.0968192898 -2.8475427709 1.0620101025 0 0.588618934 1.6952423484 -2.0853116594 0 -2.5222159325 -1.3812168747 1.3916947301 0 -2.2344446191 -0.9823841998 -2.1712777701