Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF8 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:-2.5402,.4409,2.1656;-2.4296,3.8004,1.6756;-4.3022,-.6289,-.8473;3.4807,.4613,-.2686;3.0215,1.3103,-.4525;2.1942,-3.2106,.7507;1.2182,-3.2888,.7994;4.4227,.657,-.2942;2.5334,-4.1101,.7924;-2.0427,3.0158,1.2748;-1.067,3.0757,1.4319;-3.376,-.496,-.6219;-3.1722,.4157,-.9089;-.1981,-.3571,1.0413;.6482,-.2964,1.5399;-1.0401,-3.352,1.4808;.2913,-1.1147,-2.525;-.4993,-1.7013,-2.1852;.1207,-.1987,-2.1113;2.497,-1.7834,-1.5495;2.3954,-2.3717,-.7661;2.8802,-.9591,-1.1807;-.5202,-3.0026,.7493;-.452,-2.0284,.9118;1.1937,-1.4432,-2.1059;2.3198,-.5021,2.0775;2.3784,-1.4519,1.9019;2.7915,-.1036,1.3201;.5909,3.0658,1.7842;.7198,2.1915,2.1673;1.0944,3.0327,.9473;-.106,1.0529,-1.2353;-.1543,.603,-.3516;-.9886,1.4751,-1.3542;1.9319,2.6609,-.6178;1.1641,2.1507,-.9695;2.1188,3.3469,-1.2668;-2.5895,2.1009,-1.1921;-2.9286,2.7578,-1.8082;-2.4704,2.5556,-.3268;-1.6779,-2.4187,-1.6529;-1.3348,-2.7902,-.8119;-2.9955,.0721,1.3947;-2.306,-1.7222,-1.3582;-2.4553,1.3908,1.9517;-.9363,-.0354,1.6069; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521553/Gau-1802166.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521553/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF8/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 CONF8 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 1 1 1 2 3 4 4 4 4 5 6 6 6 7 10 10 10 11 12 12 13 14 14 14 14 15 16 17 17 17 18 19 20 20 20 23 23 26 26 29 29 31 32 32 32 34 35 35 38 38 41 41 43 45 46 10 12 5 8 22 28 35 7 9 21 23 11 40 45 29 13 44 38 15 24 33 46 26 23 18 19 25 41 32 21 22 25 24 42 27 28 30 31 35 33 34 36 38 36 37 39 40 42 44 0.9684 0.9774 1.7639 0.9622 0.9624 0.9827 0.9624 1.7917 1.8216 1.7432 0.9804 0.9621 1.745 1.7625 0.99 1.7204 1.8081 1.695 0.9772 1.7862 1.8055 0.9842 1.6954 1.6923 0.984 1.7679 0.963 1.0415 1.0195 1.0479 1.4788 1.5444 0.9849 0.981 1.4573 0.9901 1.7737 0.9677 0.9772 0.9632 0.9772 1.8137 0.9929 0.9855 1.6997 1.7265 0.9867 0.9626 0.9623 0.9848 0.9813 0.9831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 45 5 5 5 8 8 22 7 7 9 2 2 2 11 11 40 3 3 13 15 15 15 24 24 33 14 18 18 19 21 21 22 7 7 7 16 16 24 15 15 27 11 11 30 19 19 19 33 33 34 5 5 5 31 31 36 13 13 13 34 34 39 18 18 42 23 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 15 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 46 45 46 46 8 22 28 22 28 28 9 21 21 11 40 45 40 45 45 13 44 44 24 33 46 33 46 46 26 19 25 25 22 25 25 16 24 42 24 42 42 27 28 28 30 31 31 33 34 36 34 36 36 31 36 37 36 37 37 34 39 40 39 40 40 42 44 44 41 14 103.6903 94.1571 96.5573 106.0631 115.6626 104.7364 118.4029 117.1679 94.0951 105.9211 101.3178 116.5158 106.314 120.391 119.0168 114.1358 102.699 92.945 105.1098 112.65 113.2322 103.194 111.079 109.4956 120.0194 104.7071 107.8843 163.7398 104.2859 110.285 105.2738 104.0724 110.5421 107.2622 116.8728 94.9985 119.8292 105.6388 117.6506 93.3366 96.6788 99.9759 103.3181 102.6369 109.0368 103.9454 98.3258 114.2196 120.1597 104.9496 100.9381 114.2889 111.4455 96.869 119.6461 93.111 121.6969 106.2157 88.6058 128.5961 109.4034 120.9331 97.9147 106.8598 102.3262 105.8711 103.5692 163.7898 162.2544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 4 6 10 12 17 17 6 4 14 17 4 29 14 32 32 10 12 1 4 6 10 12 17 17 6 4 14 17 4 29 14 32 32 10 12 1 5 7 11 13 18 19 21 22 24 25 28 31 33 34 36 40 44 45 5 7 11 13 18 19 21 22 24 25 28 31 33 34 36 40 44 45 35 23 29 38 41 32 20 20 23 20 26 35 32 38 35 38 41 10 35 23 29 38 41 32 20 20 23 20 26 35 32 38 35 38 41 10 14 15 7 1 2 3 1 1 3 1 2 3 2 1 2 4 4 4 14 15 7 1 2 3 1 1 3 1 2 3 2 1 2 4 4 4 -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 -2 168.3561 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.5759 176.705 170.871 174.8083 178.0813 174.4333 173.9896 182.0118 180.516 178.8527 172.104 187.1817 167.0382 177.4557 169.3455 177.1034 168.7004 179.1361 172.0734 183.5691 175.3162 178.7447 169.3358 174.1811 186.3441 173.3722 185.3973 169.9968 186.6413 182.7993 178.8029 166.0722 171.391 173.4395 173.9768 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 43 43 43 46 46 46 43 45 5 5 8 8 28 28 5 5 8 8 22 22 8 8 8 22 22 22 28 28 28 7 7 9 9 9 9 9 21 21 21 2 2 40 40 45 45 2 2 2 11 11 11 45 45 45 3 3 3 44 44 44 3 3 13 13 24 33 46 15 15 15 33 33 33 46 46 46 15 15 15 24 24 24 46 46 46 15 24 33 14 14 18 18 19 19 18 18 18 25 25 25 19 19 25 25 7 16 24 11 11 11 30 30 30 19 19 19 33 33 33 34 34 34 19 19 19 33 33 33 36 36 36 18 44 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 41 41 10 10 10 10 10 10 46 46 20 20 20 20 20 20 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 41 15 15 15 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 46 46 46 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 42 42 42 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 42 42 2 11 40 2 11 40 14 14 21 25 21 25 21 25 15 27 15 27 15 27 31 36 37 31 36 37 31 36 37 22 25 22 25 16 24 42 16 24 42 30 31 30 31 30 31 13 34 39 13 34 39 13 34 39 34 39 40 34 39 40 18 42 18 42 26 26 26 7 16 42 7 16 42 7 16 42 19 34 36 19 34 36 19 34 36 1 1 1 27 28 21 22 21 22 33 34 36 33 34 36 42 44 42 44 41 41 41 5 36 37 5 36 37 5 31 37 5 31 37 5 31 37 13 39 40 13 39 40 13 39 40 23 23 115.4529 -126.8278 -12.1831 -150.4696 -32.7503 81.8945 10.8928 -93.4199 -128.3583 -13.3599 101.2503 -143.7513 -21.2896 93.7088 49.4277 147.1519 168.5936 -93.6822 -67.4932 30.2309 -110.7238 154.6124 42.0635 111.7563 17.0926 -95.4563 13.6657 -80.9981 166.453 114.7512 2.2504 -129.7341 117.7652 59.3338 167.8291 -98.2016 -178.6206 -70.1253 23.8439 127.584 -123.0389 -95.1562 14.2209 2.813 112.1901 -122.657 148.4834 23.14 106.8461 17.9865 -107.357 3.3804 -85.4792 149.1774 -154.1922 -24.2035 108.5204 -26.8607 103.1281 -124.1481 136.3358 -117.7857 15.3665 121.245 51.6754 -78.1963 162.7521 -27.9681 91.7025 -147.9235 94.6663 -145.6631 -25.2891 -143.2731 -23.6024 96.7715 101.7361 -141.5658 -20.4076 -17.0183 99.6798 -139.162 -136.5053 -19.8072 101.351 177.1994 -72.7251 56.1924 -40.3203 64.5178 -15.0663 -127.7495 97.0 -15.6832 52.4108 -56.5055 157.7513 -61.2235 -170.1398 44.117 -90.4926 17.104 21.1491 128.7457 -78.8021 128.497 18.9008 -126.6476 -29.201 81.0466 -20.5752 76.8714 -172.881 -37.5994 -149.0077 86.5183 65.7358 -45.6725 -170.1466 175.8794 64.4711 -60.003 48.1763 -88.0593 157.3725 -54.8351 168.9293 54.3611 -160.4459 63.3186 -51.2497 44.0303 -65.8895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1513.6784201144 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= 6.13D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 25 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00225 0.00245 0.00282 0.00283 0.00334 0.00347 0.00408 0.00428 0.00510 0.00554 0.00618 0.00675 0.00717 0.00786 0.00862 0.00994 0.01046 0.01286 0.01435 0.01524 0.01660 0.01851 0.01899 0.02098 0.02116 0.02169 0.02369 0.02608 0.02812 0.02862 0.02924 0.03045 0.03186 0.03303 0.03405 0.03451 0.03712 0.03754 0.03864 0.04000 0.04069 0.04135 0.04264 0.04351 0.04574 0.04742 0.04764 0.04934 0.05016 0.05092 0.05240 0.05429 0.05524 0.05580 0.05591 0.05747 0.05818 0.05906 0.05983 0.06074 0.06201 0.06233 0.06328 0.06363 0.06412 0.06539 0.06577 0.06638 0.06773 0.06817 0.06912 0.06970 0.07087 0.07180 0.07239 0.07314 0.07390 0.07568 0.07775 0.07827 0.08046 0.08194 0.08299 0.08730 0.08891 0.09027 0.09371 0.09709 0.09884 0.10207 0.10401 0.10806 0.11059 0.11376 0.11505 0.11910 0.12525 0.12718 0.13983 0.15540 0.34731 0.36873 0.37517 0.40491 0.42108 0.45208 0.45651 0.46271 0.47004 0.47525 0.48398 0.48860 0.49255 0.49522 0.49793 0.49854 0.50483 0.50764 0.50867 0.51163 0.51382 0.53260 0.54846 0.54904 0.54932 0.54954 0.54982 0.54998 0.55090 0.55329 0.60539 -3.69236488e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 1.84629 1.84919 3.44455 1.82349 1.82484 1.85884 1.82357 3.41935 3.46700 3.34586 1.85725 1.82316 3.39458 3.37528 1.86663 3.33781 3.46934 3.31445 1.85521 3.42435 3.39510 1.85952 3.26863 3.24954 1.85578 3.40197 1.82471 1.95048 1.93014 1.95102 2.88634 2.93184 1.85638 1.85566 2.88382 1.87146 3.40860 1.84571 1.85005 1.82641 1.85301 3.43315 1.87458 1.85925 3.27624 3.33330 1.86549 1.82395 1.82320 1.86045 1.85585 1.85828 1.81720 1.61705 1.70845 1.85833 2.06110 1.87049 2.07240 2.08058 1.50255 1.86333 1.79849 2.12298 1.85787 2.12071 2.12555 2.00886 1.76447 1.55310 1.84226 1.96851 2.01022 1.80169 1.94084 1.91474 2.13135 1.82131 1.84550 2.82206 1.81980 1.91358 1.83433 1.82794 1.94378 1.88406 2.03728 1.63689 2.13493 1.84972 2.03289 1.60280 1.66230 1.76289 1.81170 1.79890 1.88382 1.82125 1.69854 2.00913 2.11857 1.83804 1.77214 1.95950 1.85821 1.71421 2.11788 1.63841 2.15155 1.86116 1.50664 2.23135 1.92562 2.13007 1.72997 1.86760 1.79386 1.84102 1.81300 2.87531 2.74825 2.91513 2.86219 3.02498 2.93649 3.03295 3.10120 3.04182 3.07332 3.18095 3.13779 3.10582 2.99875 3.26630 2.93910 3.09221 2.95131 3.08417 2.93582 3.14825 2.98387 3.17727 3.04231 3.12315 2.94604 3.06044 3.21659 2.99008 3.25601 2.98180 3.21451 3.18587 3.08567 2.86903 2.96477 3.03527 3.07796 2.11459 -2.12046 -0.11388 -2.54929 -0.50115 1.50543 0.10015 -1.72634 -2.17915 -0.13294 1.77790 -2.45908 -0.32323 1.72297 0.80675 2.49211 2.95049 -1.64732 -1.24175 0.44362 -1.98411 2.63779 0.63981 1.84467 0.18338 -1.81460 0.26932 -1.39197 2.89323 2.06564 0.07553 -2.11240 2.18068 0.91265 2.78948 -1.90599 -3.10239 -1.22557 0.36215 2.30378 -2.07450 -1.52456 0.38035 0.08030 1.98521 -2.16380 2.60638 0.38032 1.79049 0.27748 -1.94858 0.04516 -1.46785 2.58928 -2.76229 -0.51350 1.81449 -0.47862 1.77017 -2.18503 2.47390 -1.95353 0.32440 2.18016 0.94759 -1.36688 2.88099 -0.43990 1.64031 -2.57480 1.72115 -2.48182 -0.41375 -2.45871 -0.37850 1.68958 1.76093 -2.47350 -0.39037 -0.34296 1.70579 -2.49426 -2.41696 -0.36821 1.71492 3.11887 -1.24386 1.02440 -0.65125 1.18455 -0.24990 -2.23993 1.69453 -0.29550 0.93210 -0.96815 2.77483 -1.03598 -2.93624 0.80674 -1.60622 0.27566 0.32882 2.21070 -1.32125 2.24857 0.34816 -2.38259 -0.65794 1.28700 -0.52099 1.20366 -3.13458 -0.63334 -2.49016 1.58703 1.15466 -0.70216 -2.90815 3.07582 1.21900 -0.98699 0.83999 -1.50089 2.75932 -0.95687 2.98543 0.96246 -2.80734 1.13496 -0.88801 0.76428 -1.15131 -0.00006 0.00004 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00000 -0.00001 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0.00004 -0.00023 0.00000 -0.00005 0.00009 0.00005 0.00005 0.00005 -0.00011 0.00000 0.00003 0.00009 -0.00005 0.00022 -0.00010 -0.00016 0.00008 -0.00001 0.00042 0.00004 -0.00017 -0.00012 -0.00019 -0.00011 0.00016 0.00038 0.00028 -0.00002 -0.00010 -0.00016 -0.00003 -0.00006 -0.00016 0.00040 -0.00012 0.00016 -0.00034 -0.00011 0.00012 0.00035 -0.00005 -0.00001 0.00022 -0.00003 0.00060 0.00018 0.00019 -0.00017 0.00037 0.00018 -0.00041 0.00003 0.00008 0.00060 -0.00038 -0.00026 0.00025 -0.00002 0.00002 -0.00061 0.00051 -0.00045 -0.00023 0.00022 0.00079 0.00011 0.00003 -0.00011 -0.00010 -0.00046 -0.00035 -0.00026 -0.00019 -0.00031 0.00022 -0.00003 0.00024 0.00025 0.00080 0.00015 0.00014 0.00006 0.00003 0.00002 -0.00006 0.00083 0.00074 -0.00014 -0.00013 0.00014 0.00014 -0.00017 -0.00017 -0.00026 -0.00039 -0.00006 -0.00020 -0.00019 -0.00033 -0.00019 -0.00007 -0.00005 -0.00003 0.00010 0.00012 -0.00023 -0.00010 -0.00009 -0.00004 -0.00017 -0.00012 -0.00026 -0.00039 -0.00015 0.00023 -0.00052 -0.00029 0.00010 -0.00014 0.00007 -0.00001 0.00020 -0.00028 -0.00007 -0.00039 -0.00014 -0.00002 -0.00039 -0.00014 -0.00002 -0.00036 -0.00012 0.00000 0.00043 0.00090 0.00074 -0.00032 0.00015 -0.00001 -0.00101 -0.00090 -0.00043 -0.00032 -0.00022 -0.00018 -0.00033 0.00011 0.00002 0.00008 0.00010 0.00001 0.00007 -0.00002 -0.00011 -0.00005 0.00012 -0.00001 0.00033 0.00002 -0.00011 0.00022 0.00022 0.00009 0.00042 -0.00002 0.00002 -0.00017 0.00056 0.00060 -0.00042 -0.00057 -0.00035 -0.00050 -0.00014 0.00007 -0.00012 -0.00015 0.00006 -0.00012 0.00009 0.00016 0.00012 0.00019 -0.00003 0.00033 0.00012 0.00040 0.00032 0.00001 0.00046 0.00038 0.00007 0.00019 -0.00009 0.00006 0.00004 -0.00024 -0.00009 0.00010 -0.00018 -0.00003 0.00009 -0.00035 -0.00004 0.00033 -0.00010 0.00021 0.00000 -0.00043 -0.00012 0.00008 -0.00032 1.84621 1.84923 3.44467 1.82349 1.82484 1.85887 1.82356 3.41873 3.46717 3.34556 1.85726 1.82317 3.39459 3.37519 1.86667 3.33800 3.46918 3.31409 1.85521 3.42399 3.39496 1.85948 3.26898 3.24969 1.85576 3.40225 1.82471 1.95047 1.93031 1.95107 2.88658 2.93122 1.85638 1.85568 2.88380 1.87132 3.40849 1.84560 1.85004 1.82641 1.85302 3.43325 1.87452 1.85933 3.27684 3.33263 1.86544 1.82397 1.82321 1.86042 1.85583 1.85833 1.81735 1.61697 1.70793 1.85835 2.06099 1.87037 2.07221 2.08075 1.50283 1.86325 1.79842 2.12312 1.85790 2.12083 2.12568 2.00878 1.76452 1.55282 1.84216 1.96828 2.00990 1.80175 1.94091 1.91484 2.13125 1.82115 1.84554 2.82183 1.81980 1.91354 1.83442 1.82799 1.94383 1.88411 2.03717 1.63689 2.13496 1.84981 2.03284 1.60302 1.66220 1.76273 1.81178 1.79889 1.88423 1.82129 1.69837 2.00902 2.11838 1.83792 1.77230 1.95988 1.85850 1.71419 2.11778 1.63826 2.15152 1.86109 1.50647 2.23175 1.92550 2.13023 1.72963 1.86750 1.79398 1.84137 1.81295 2.87530 2.74846 2.91510 2.86278 3.02517 2.93669 3.03278 3.10157 3.04200 3.07292 3.18098 3.13788 3.10642 2.99837 3.26604 2.93934 3.09218 2.95133 3.08356 2.93633 3.14780 2.98364 3.17749 3.04310 3.12326 2.94607 3.06034 3.21649 2.98962 3.25566 2.98154 3.21432 3.18556 3.08589 2.86900 2.96502 3.03553 3.07877 2.11474 -2.12032 -0.11382 -2.54926 -0.50114 1.50537 0.10098 -1.72561 -2.17928 -0.13308 1.77804 -2.45894 -0.32341 1.72280 0.80648 2.49172 2.95043 -1.64752 -1.24194 0.44329 -1.98430 2.63772 0.63976 1.84464 0.18348 -1.81448 0.26909 -1.39208 2.89315 2.06560 0.07535 -2.11252 2.18042 0.91226 2.78933 -1.90575 -3.10292 -1.22586 0.36225 2.30364 -2.07443 -1.52458 0.38055 0.08002 1.98514 -2.16419 2.60624 0.38029 1.79011 0.27735 -1.94860 0.04480 -1.46796 2.58928 -2.76186 -0.51259 1.81523 -0.47895 1.77032 -2.18504 2.47290 -1.95442 0.32397 2.17983 0.94737 -1.36706 2.88065 -0.43978 1.64033 -2.57472 1.72125 -2.48181 -0.41368 -2.45873 -0.37861 1.68952 1.76106 -2.47351 -0.39005 -0.34293 1.70568 -2.49404 -2.41673 -0.36812 1.71535 3.11886 -1.24384 1.02423 -0.65069 1.18515 -0.25033 -2.24050 1.69418 -0.29599 0.93196 -0.96809 2.77471 -1.03613 -2.93618 0.80662 -1.60612 0.27582 0.32895 2.21089 -1.32128 2.24890 0.34828 -2.38219 -0.65762 1.28701 -0.52054 1.20404 -3.13452 -0.63315 -2.49025 1.58709 1.15470 -0.70240 -2.90825 3.07592 1.21882 -0.98703 0.84008 -1.50123 2.75929 -0.95655 2.98533 0.96266 -2.80734 1.13454 -0.88813 0.76436 -1.15163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.001524 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.791106e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 3 4 4 4 4 5 6 6 6 7 10 10 10 11 12 12 13 14 14 14 14 15 16 17 17 17 18 19 20 20 20 23 23 26 26 29 29 31 32 32 32 34 35 35 38 38 41 41 43 45 46 10 12 5 8 22 28 35 7 9 21 23 11 40 45 29 13 44 38 15 24 33 46 26 23 18 19 25 41 32 21 22 25 24 42 27 28 30 31 35 33 34 36 38 36 37 39 40 42 44 0.977 0.9785 1.8228 0.965 0.9657 0.9837 0.965 1.8094 1.8347 1.7706 0.9828 0.9648 1.7963 1.7861 0.9878 1.7663 1.8359 1.7539 0.9817 1.8121 1.7966 0.984 1.7297 1.7196 0.982 1.8002 0.9656 1.0321 1.0214 1.0324 1.5274 1.5515 0.9824 0.982 1.526 0.9903 1.8038 0.9767 0.979 0.9665 0.9806 1.8167 0.992 0.9839 1.7337 1.7639 0.9872 0.9652 0.9648 0.9845 0.9821 0.9834 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 45 5 5 5 8 8 22 7 7 9 2 2 2 11 11 40 3 3 13 15 15 15 24 24 33 14 18 18 19 21 21 22 7 7 7 16 16 24 15 15 27 11 11 30 19 19 19 33 33 34 5 5 5 31 31 36 13 13 13 34 34 39 18 18 42 23 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 15 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 46 45 46 46 8 22 28 22 28 28 9 21 21 11 40 45 40 45 45 13 44 44 24 33 46 33 46 46 26 19 25 25 22 25 25 16 24 42 24 42 42 27 28 28 30 31 31 33 34 36 34 36 36 31 36 37 36 37 37 34 39 40 39 40 40 42 44 44 41 14 104.1178 92.6504 97.8868 106.4743 118.0922 107.171 118.7397 119.2084 86.0898 106.761 103.0461 121.638 106.4482 121.5079 121.7852 115.0994 101.0964 88.9863 105.5537 112.7871 115.1768 103.2292 111.2019 109.7065 122.1173 104.3535 105.7394 161.6921 104.2668 109.6403 105.0993 104.7332 111.3704 107.9489 116.7275 93.787 122.3222 105.9812 116.4761 91.8338 95.2428 101.0061 103.8025 103.0691 107.9347 104.3502 97.3192 115.1148 121.3851 105.3118 101.5362 112.2712 106.4677 98.217 121.3455 93.8742 123.2746 106.6365 86.3239 127.8468 110.3298 122.0439 99.1197 107.0058 102.7806 105.4828 103.8771 164.7431 157.4629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 4 6 10 12 17 17 6 4 14 17 4 29 14 32 32 10 12 1 4 6 10 12 17 17 6 4 14 17 4 29 14 32 32 10 12 5 7 11 13 18 19 21 22 24 25 28 31 33 34 36 40 44 45 5 7 11 13 18 19 21 22 24 25 28 31 33 34 36 40 44 35 23 29 38 41 32 20 20 23 20 26 35 32 38 35 38 41 10 35 23 29 38 41 32 20 20 23 20 26 35 32 38 35 38 41 14 15 7 1 2 3 1 1 3 1 2 3 2 1 2 4 4 4 14 15 7 1 2 3 1 1 3 1 2 3 2 1 2 4 4 -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 -2 167.0245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.9914 173.3189 168.2488 173.7753 177.6857 174.2836 176.0885 182.2549 179.7824 177.9506 171.8156 187.145 168.3978 177.1704 169.0975 176.7099 168.21 180.3816 170.9632 182.0443 174.3114 178.9435 168.7957 175.3506 184.2971 171.319 186.5559 170.8445 184.1776 182.5369 176.796 164.3833 169.869 173.9083 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 43 43 43 46 46 46 43 45 5 5 8 8 28 28 5 5 8 8 22 22 8 8 8 22 22 22 28 28 28 7 7 9 9 9 9 9 21 21 21 2 2 40 40 45 45 2 2 2 11 11 11 45 45 45 3 3 3 44 44 44 3 3 13 13 24 33 46 15 15 15 33 33 33 46 46 46 15 15 15 24 24 24 46 46 46 15 24 33 14 14 18 18 19 19 18 18 18 25 25 25 19 19 25 25 7 16 24 11 11 11 30 30 30 19 19 19 33 33 33 34 34 34 19 19 19 33 33 33 36 36 36 18 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 41 10 10 10 10 10 10 46 46 20 20 20 20 20 20 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 41 15 15 15 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 46 46 46 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 42 42 42 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 42 2 11 40 2 11 40 14 14 21 25 21 25 21 25 15 27 15 27 15 27 31 36 37 31 36 37 31 36 37 22 25 22 25 16 24 42 16 24 42 30 31 30 31 30 31 13 34 39 13 34 39 13 34 39 34 39 40 34 39 40 18 42 18 42 26 26 26 7 16 42 7 16 42 7 16 42 19 34 36 19 34 36 19 34 36 1 1 1 27 28 21 22 21 22 33 34 36 33 34 36 42 44 42 44 41 41 41 5 36 37 5 36 37 5 31 37 5 31 37 5 31 37 13 39 40 13 39 40 13 39 40 23 121.1571 -121.4936 -6.5247 -146.0633 -28.714 86.2549 5.7383 -98.9122 -124.8559 -7.617 101.8662 -140.8949 -18.5199 98.7191 46.2231 142.7877 169.0507 -94.3847 -71.147 25.4175 -113.681 151.1341 36.6585 105.6919 10.507 -103.9687 15.4307 -79.7542 165.7701 118.3523 4.3274 -121.0315 124.9437 52.291 159.8253 -109.2049 -177.7541 -70.2199 20.7499 131.9967 -118.8599 -87.3511 21.7923 4.6006 113.744 -123.9764 149.3345 21.7905 102.5877 15.8987 -111.6454 2.5877 -84.1013 148.3546 -158.2675 -29.4211 103.9625 -27.4231 101.4233 -125.193 141.7442 -111.9288 18.5868 124.9138 54.2928 -78.3163 165.0683 -25.2044 93.9829 -147.525 98.6146 -142.1981 -23.706 -140.8738 -21.6865 96.8056 100.8941 -141.7214 -22.3666 -19.65 97.7345 -142.9107 -138.4814 -21.0969 98.2579 178.6983 -71.268 58.6941 -37.3138 67.8698 -14.3184 -128.3384 97.0894 -16.9306 53.4055 -55.4711 158.9859 -59.3574 -168.234 46.223 -92.0294 15.7942 18.8402 126.6637 -75.7021 128.8339 19.948 -136.5124 -37.6971 73.7399 -29.8508 68.9645 -179.5985 -36.2877 -142.6757 90.93 66.1573 -40.2307 -166.625 176.2316 69.8436 -56.5506 48.128 -85.9944 158.0976 -54.8249 171.0528 55.1447 -160.849 65.0287 -50.8793 43.7901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0533627033 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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1.835894 2.245940 3.172208 3.002923 3.065494 3.653381 5.033221 5.797430 5.498133 5.046690 6.816507 6.692305 6.603751 4.998809 4.148737 6.113349 5.303347 5.744593 5.627993 3.471056 3.252667 4.025342 3.949585 3.354170 3.566675 5.228932 4.706575 5.880116 3.156831 3.974196 2.524987 5.238935 5.099752 1.542242 4.463341 0.000000 1.822778 4.207176 4.156755 4.857105 4.691177 4.466531 3.976885 5.774426 5.345451 3.349926 3.142471 3.312094 3.437129 0.982035 1.607600 3.379607 4.426211 4.155409 3.860613 4.897438 4.627327 4.745637 3.149443 2.190523 4.453362 3.366173 3.642993 3.777990 3.312528 2.608072 3.628820 3.149429 2.199435 3.324418 4.512845 3.989182 5.376895 3.951029 4.907635 3.666332 4.085034 3.675431 2.107552 3.653948 2.183937 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:-2.3771,-1.0297,2.0783;-4.4889,1.5303,1.115;-2.7815,-3.4142,-.3249;2.2937,2.6632,-.6833;1.3924,2.9356,-.968;3.6841,-.7355,1.304;3.0524,-1.4784,1.4266;2.8724,3.4176,-.8483;4.5441,-1.0482,1.6096;-3.6658,1.1176,.8266;-2.9573,1.7961,.942;-2.1861,-2.6552,-.2819;-2.6338,-1.9406,-.7847;.0599,-.2261,1.0739;.6248,.4711,1.4776;1.3313,-2.9392,2.1867;1.1569,-1.1259,-2.3051;.9264,-2.0016,-1.8098;.386,-.4964,-2.0755;3.1658,.0863,-1.2938;3.4108,-.2483,-.4033;2.8683,1.0095,-1.1406;1.5631,-2.4633,1.3791;.9645,-1.6751,1.3457;1.9923,-.6951,-1.8779;2.0426,1.5117,1.8623;2.7012,.7936,1.7951;2.1468,2.0036,1.0224;-1.5741,2.8409,1.2092;-.9411,2.2575,1.6486;-1.1658,3.0302,.3379;-.6881,.4275,-1.4433;-.4752,.2372,-.4933;-1.6182,.131,-1.5655;-.3428,3.098,-1.2803;-.5368,2.1539,-1.4934;-.6728,3.622,-2.0207;-3.2955,-.3941,-1.4158;-3.936,-.2706,-2.1267;-3.5752,.1871,-.672;.4423,-3.2224,-1.03;.8865,-3.1151,-.1607;-2.354,-1.6938,1.3621;-.5055,-3.0494,-.8334;-2.9357,-.3109,1.7194;-.7547,-.3436,1.6096; 0.3310180 0.2666515 0.2128615 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= 530 530 530 530 530 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= 6.41D-05 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 -1.95723464e+00 4.43139041e-01 -1.16213476e+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 -0.000030531 -0.000895082 0.002569796 -0.001285918 0.002400652 0.000995339 -0.002993568 -0.000841783 -0.000444434 -0.001085956 -0.001857941 0.000325531 -0.000770925 0.001975476 -0.000248459 0.001898321 0.003080452 0.000959044 -0.002934488 -0.000323450 0.000432395 0.002888889 0.000146578 -0.000006751 0.001464341 -0.002657859 0.000184237 -0.000763396 -0.001661135 -0.000169403 0.000334690 0.000723007 0.000434777 0.001957624 -0.001548372 0.002607858 0.000930980 0.003030983 -0.000607313 0.000130980 0.000004600 -0.000328109 0.000007941 0.000332966 0.000617582 -0.001401509 -0.001650725 0.001756360 -0.000261489 -0.000302181 -0.000868465 0.002037595 0.001310290 -0.001325118 0.000241680 -0.000493652 -0.000123696 0.001933795 -0.001196547 -0.000611347 0.000092005 -0.000833410 0.000971837 0.001083584 0.001749523 0.000871960 0.000763565 -0.001352797 -0.001339479 0.000227679 0.002070873 0.000275755 -0.002428775 0.000470651 -0.001411101 -0.000846992 0.001511029 0.002546352 0.000194503 -0.004476473 -0.001004883 0.001735459 0.001157412 -0.002488731 -0.000438932 0.001730018 0.001326866 0.000585944 -0.003037455 0.002072986 0.002092773 0.000241264 -0.002856217 -0.000166001 0.001016919 -0.000026004 0.000035976 -0.000700175 0.000000534 0.000179692 -0.000061181 -0.000113154 0.000761544 0.000399679 0.001913416 -0.001942535 -0.000979634 -0.000918345 0.000981394 0.002114600 -0.001605744 -0.000419404 -0.002071825 -0.000603417 -0.001071696 0.001556481 -0.001813549 0.000106077 0.000834277 0.001433969 -0.001535592 -0.001769009 -0.001099502 0.000504613 -0.001067098 0.001442265 -0.001951478 -0.002319107 -0.003693669 -0.001448603 0.001042146 0.000305954 0.000305418 0.003046802 -0.000616775 0.000300725 0.000150213 0.000278847 0.004476473 0.001479618 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67606643042 -1147.67606865702 -0.000002226600 -1147.67606863375 0.000000023269 -1147.67606869703 -0.000000063280 -1147.67606869755 -0.000000000520 -1147.67606869766 -0.000000000106 -1147.67606870 6 1.143722135516e+03 -5.708766657031e+03 1.908946917634e+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) PT35873.400S Tue Nov 5 13:05:22 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 -0.691693 0.354162 0.351031 -0.764442 0.415873 -0.763355 0.402066 0.354130 0.352847 -0.771291 0.412946 -0.744492 0.409928 -0.812835 0.421859 0.333342 -0.700715 0.486839 0.467954 -0.720736 0.402625 0.376496 -0.745362 0.412613 0.493611 -0.680439 0.331420 0.373847 -0.653096 0.295580 0.391447 -0.850959 0.402589 0.489297 -0.775150 0.426927 0.345362 -0.784045 0.365748 0.416191 -0.715458 0.381183 0.326636 0.380213 0.384653 0.414650 1.00000 -19.17129 -19.13589 -19.13396 -19.13374 -19.13301 -19.13279 -19.13268 -19.13245 -19.13138 -19.12799 -19.12684 -19.12656 -19.12561 -19.11637 -19.11613 -1.07672 -1.03679 -1.03149 -1.03043 -1.02455 -1.02331 -1.02241 -1.01770 -1.01542 -1.00875 -1.00851 -1.00681 -1.00464 -0.99997 -0.99401 -0.57235 -0.56602 -0.55532 -0.55332 -0.55065 -0.54427 -0.54219 -0.54010 -0.53924 -0.53826 -0.53648 -0.53405 -0.52931 -0.52795 -0.52355 -0.52233 -0.45230 -0.44351 -0.44133 -0.43218 -0.42289 -0.41803 -0.41660 -0.40344 -0.40188 -0.40103 -0.39485 -0.39257 -0.38697 -0.37869 -0.37185 -0.33868 -0.33776 -0.33529 -0.33335 -0.33175 -0.33101 -0.33073 -0.32997 -0.32944 -0.32774 -0.32722 -0.32428 -0.32298 -0.31527 -0.00470 0.02258 0.02665 0.04063 0.05452 0.05968 0.06836 0.06991 0.07647 0.08259 0.09798 0.10762 0.10778 0.11263 0.11844 0.12036 0.12200 0.12784 0.13119 0.13863 0.14753 0.15026 0.15333 0.15951 0.16121 0.16931 0.17019 0.17324 0.17472 0.17994 0.18238 0.19040 0.19139 0.19537 0.20061 0.20898 0.20974 0.21297 0.21366 0.21609 0.22151 0.22694 0.23003 0.23306 0.23684 0.23887 0.24721 0.25013 0.25518 0.25736 0.25968 0.26331 0.26384 0.26789 0.27310 0.27350 0.27723 0.27885 0.28311 0.28397 0.28722 0.28846 0.28957 0.29276 0.29769 0.30307 0.30345 0.30592 0.31470 0.32045 0.33853 0.35060 0.35249 0.36593 0.37423 0.38092 0.38519 0.41186 0.42917 0.43564 0.44336 0.44703 0.46096 0.46515 0.46856 0.47648 0.48187 0.48665 0.49815 0.51291 0.52161 0.52502 0.52738 0.53508 0.53997 0.55229 0.55606 0.56025 0.56335 0.57993 0.58590 0.58883 0.59655 0.60619 0.60990 0.61557 0.62264 0.63371 0.63747 0.63922 0.64419 0.65311 0.65914 0.66758 0.67161 0.68294 0.69335 0.70386 0.70704 0.71041 0.74574 0.76983 0.91973 0.93003 0.93720 0.94670 0.95529 0.96409 0.98210 0.98447 0.99099 0.99951 1.00391 1.01565 1.01992 1.02641 1.02895 1.03527 1.04709 1.04855 1.04904 1.05481 1.06485 1.06680 1.06729 1.07556 1.07746 1.08370 1.08512 1.08775 1.08988 1.10162 1.10570 1.10842 1.11432 1.11975 1.13014 1.13264 1.13877 1.15072 1.15257 1.15495 1.16474 1.17519 1.20500 1.21453 1.21870 1.22963 1.24281 1.26156 1.27124 1.27263 1.27914 1.29108 1.30072 1.30409 1.31641 1.32377 1.32585 1.33485 1.34637 1.35803 1.36631 1.36967 1.37187 1.37954 1.38864 1.39480 1.40027 1.40445 1.41806 1.42348 1.43227 1.44117 1.45779 1.46406 1.47019 1.47496 1.47997 1.48371 1.49675 1.50354 1.52407 1.52568 1.53831 1.54360 1.55076 1.55962 1.56467 1.57563 1.58417 1.58682 1.59837 1.60800 1.61198 1.61820 1.63004 1.64438 1.65504 1.65722 1.67002 1.67737 1.68333 1.68385 1.70321 1.71378 1.72094 1.72818 1.74106 1.75200 1.76133 1.76585 1.78252 1.78842 1.79691 1.80825 1.81264 1.81635 1.83817 1.84786 1.86852 1.88829 1.95938 2.03017 2.03294 2.04160 2.04683 2.05111 2.05411 2.06123 2.11231 2.17291 2.18544 2.20807 2.22896 2.25539 2.26444 2.28067 2.30599 2.30733 2.33181 2.34275 2.34616 2.35467 2.37080 2.38170 2.38553 2.39885 2.41864 2.42397 2.43569 2.47286 2.48671 2.51069 2.54052 2.55322 2.56296 2.57331 2.57665 2.58484 2.59178 2.60653 2.66400 2.67017 2.68397 2.68958 2.69669 2.71515 2.72730 2.73733 2.74242 2.74849 2.76348 2.76926 2.78397 2.79485 2.81062 2.81773 2.83245 2.84666 2.85989 2.86869 2.91001 2.92250 2.96978 2.97195 3.05991 3.06804 3.08141 3.08269 3.09499 3.09675 3.10089 3.10325 3.11097 3.11207 3.11935 3.12067 3.12902 3.13418 3.13870 3.14643 3.15002 3.15331 3.15802 3.16354 3.16602 3.17663 3.18023 3.18613 3.19773 3.20609 3.21170 3.22413 3.28948 3.29417 3.30154 3.30319 3.30754 3.31455 3.31858 3.32290 3.32471 3.33147 3.33508 3.34382 3.35778 3.37273 3.38129 3.39305 3.51683 3.67383 3.69372 3.69640 3.70458 3.71378 3.72201 3.72503 3.72736 3.74043 3.74135 3.75238 3.77290 3.78429 3.81665 3.88298 3.90384 3.91108 3.91424 3.91909 3.92152 3.92888 3.93151 3.93691 3.94079 3.94294 3.94779 3.96639 3.96957 4.00219 4.03866 4.98417 5.00306 5.00790 5.01527 5.02051 5.02549 5.03124 5.05097 5.05984 5.07099 5.07133 5.09695 5.10827 5.21673 5.24883 5.38996 5.40010 5.40793 5.41209 5.42469 5.43644 5.45056 5.45456 5.46488 5.47974 5.49341 5.51288 5.52359 5.56821 5.64465 5.64593 5.65677 5.66397 5.66893 5.66979 5.68058 5.68639 5.69226 5.70181 5.71069 5.73953 5.74812 5.75521 5.76346 5.79514 49.87802 49.89469 49.90441 49.90693 49.90978 49.91430 49.92167 49.92302 49.93294 49.93654 49.95021 49.95422 49.96546 49.97076 50.00556 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 -0.720402 0.358053 0.353065 -0.766557 0.406952 -0.759923 0.393043 0.358034 0.361432 -0.759772 0.399312 -0.740942 0.411836 -0.780824 0.411071 0.333857 -0.660232 0.480323 0.465668 -0.722699 0.389052 0.380406 -0.737416 0.405168 0.483800 -0.726587 0.363883 0.376879 -0.658396 0.297352 0.390139 -0.824445 0.398620 0.479546 -0.752768 0.403943 0.348100 -0.774788 0.366213 0.404918 -0.711651 0.379619 0.350848 0.371044 0.379309 0.395918 1.00000 -1.99806720e+00 4.14171516e-01 -1.37641838e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0786 1.0527 -3.4985 6.2562 -47.0905 -78.1080 -100.0631 1.5284 24.0198 -24.4083 27.9967 -3.0208 -24.9759 1.5284 24.0198 -24.4083 -95.7924 31.1074 -30.2207 -2.3515 -1.2712 -0.7609 -18.4152 4.3865 -31.3936 -49.9505 -1970.2084 -2096.5128 -1327.6234 -123.8183 333.3378 269.3205 -370.8665 177.2101 -139.5045 -629.0577 -671.8815 -542.5494 -42.3676 61.2854 -91.6974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6760687 5.965E-9 2.83E-5 11.4853133,15.6026271,-27.0879405,-9.9726959,1.6204248,-19.6070791 C01 [X(H31O15)] -1.1226891 1.8812001 -1.1220487 -0.000066993 -0.000028833 -0.000071469 0.000000223 0.000016863 0.000004741 -0.000017170 0.000010645 -0.000021798 -0.000010113 -0.000059737 0.000039096 -0.000015561 0.000028158 -0.000013627 0.000047757 0.000031975 -0.000028675 -0.000040708 -0.000006324 -0.000004919 0.000016435 -0.000000458 -0.000021761 -0.000014429 -0.000038414 0.000027741 -0.000032046 -0.000001431 0.000003206 0.000043416 -0.000008774 0.000014858 0.000039787 -0.000016666 0.000026582 0.000011261 0.000016194 -0.000011782 0.000009161 0.000012535 0.000010503 0.000004786 0.000020173 -0.000005025 -0.000018632 -0.000012252 0.000001483 -0.000001899 0.000012883 0.000041273 0.000028984 -0.000002261 -0.000037370 -0.000000528 0.000026153 -0.000008790 -0.000026865 -0.000015372 0.000011914 0.000005625 -0.000005086 0.000012069 0.000038418 0.000030955 0.000005381 0.000006130 0.000055225 -0.000025724 -0.000003259 -0.000042562 -0.000003958 -0.000008819 0.000017914 -0.000024597 0.000038202 -0.000101811 -0.000031276 -0.000029536 0.000059983 0.000024538 -0.000030128 0.000021431 0.000012457 -0.000026424 0.000008082 -0.000006834 -0.000004383 -0.000017557 0.000013455 0.000023789 0.000004903 -0.000009318 0.000037329 -0.000047982 0.000011115 -0.000017204 -0.000000235 -0.000018904 -0.000067639 0.000014675 0.000018862 0.000016650 -0.000027368 0.000016929 0.000029841 0.000014249 0.000011302 0.000009659 0.000013692 -0.000006333 0.000007202 -0.000054426 -0.000032367 0.000005918 0.000044364 0.000007966 0.000014152 0.000007538 0.000003569 0.000036500 -0.000013021 -0.000043233 -0.000020761 -0.000015119 0.000046248 0.000022435 -0.000012900 0.000065112 -0.000063270 0.000036727 0.000025847 0.000030645 0.000036397 -0.000002215 -0.000007937 -0.000013123 -0.000026275 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:-2.595,.4364,2.033;-2.4142,3.8739,1.728;-4.303,-.5737,-.7395;3.5304,.56,-.322;3.0567,1.407,-.4828;2.1841,-3.2047,.8814;1.2126,-3.3508,.9083;4.4729,.7574,-.3843;2.5987,-4.0577,1.0581;-2.0513,3.0851,1.3069;-1.0817,3.0886,1.4952;-3.3596,-.4234,-.5986;-3.1867,.4868,-.9233;-.1719,-.3981,1.0203;.6825,-.341,1.5051;-1.0924,-3.4202,1.5051;.2919,-1.1355,-2.5395;-.4938,-1.7136,-2.2022;.1154,-.2126,-2.139;2.5228,-1.7727,-1.4696;2.4221,-2.3465,-.6786;2.8996,-.9345,-1.1237;-.5478,-3.0743,.7866;-.4722,-2.0999,.9466;1.1707,-1.455,-2.1019;2.4024,-.5938,1.9728;2.4251,-1.5377,1.723;2.8645,-.1458,1.2351;.6235,2.884,1.8512;.6802,1.9588,2.1249;1.1151,2.9172,1.0034;-.1216,1.0481,-1.2664;-.1552,.5891,-.3876;-1.0041,1.4699,-1.373;1.8892,2.7299,-.6295;1.1355,2.2123,-1.0017;2.0408,3.469,-1.2315;-2.6151,2.1673,-1.2011;-2.9621,2.8147,-1.8267;-2.4927,2.6333,-.3426;-1.7171,-2.4291,-1.6325;-1.3755,-2.8092,-.7939;-2.9659,.0744,1.2048;-2.3251,-1.7148,-1.3373;-2.5123,1.3957,1.8582;-.8961,-.0472,1.5831; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF8 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:-2.595,.4364,2.033;-2.4142,3.8739,1.728;-4.303,-.5737,-.7395;3.5304,.56,-.322;3.0567,1.407,-.4828;2.1841,-3.2047,.8814;1.2126,-3.3508,.9083;4.4729,.7574,-.3843;2.5987,-4.0578,1.0581;-2.0513,3.0851,1.3069;-1.0817,3.0886,1.4952;-3.3596,-.4234,-.5986;-3.1867,.4868,-.9233;-.1719,-.3981,1.0203;.6825,-.341,1.5051;-1.0924,-3.4202,1.5051;.2919,-1.1355,-2.5395;-.4938,-1.7136,-2.2022;.1154,-.2126,-2.139;2.5228,-1.7727,-1.4696;2.4221,-2.3465,-.6786;2.8996,-.9345,-1.1237;-.5478,-3.0743,.7866;-.4722,-2.0999,.9466;1.1707,-1.455,-2.1019;2.4024,-.5938,1.9728;2.4251,-1.5377,1.723;2.8645,-.1458,1.2351;.6235,2.884,1.8512;.6802,1.9588,2.1249;1.1151,2.9172,1.0034;-.1216,1.0481,-1.2664;-.1552,.5891,-.3876;-1.0041,1.4699,-1.373;1.8892,2.7299,-.6295;1.1355,2.2123,-1.0017;2.0408,3.469,-1.2315;-2.6151,2.1673,-1.2011;-2.9621,2.8147,-1.8267;-2.4927,2.6333,-.3426;-1.7171,-2.4291,-1.6325;-1.3755,-2.8092,-.7939;-2.9659,.0744,1.2048;-2.3251,-1.7148,-1.3373;-2.5123,1.3957,1.8582;-.8961,-.0472,1.5831; Optimization 14H2OH3O CONF8 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/CONF8/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 1 1 1 2 3 4 4 4 4 5 6 6 6 7 10 10 10 11 12 12 13 14 14 14 14 15 16 17 17 17 18 19 20 20 20 23 23 26 26 29 29 31 32 32 32 34 35 35 38 38 41 41 43 45 46 10 12 5 8 22 28 35 7 9 21 23 11 40 45 29 13 44 38 15 24 33 46 26 23 18 19 25 41 32 21 22 25 24 42 27 28 30 31 35 33 34 36 38 36 37 39 40 42 44 0.977 0.9785 1.8228 0.965 0.9657 0.9837 0.965 1.8094 1.8347 1.7706 0.9828 0.9648 1.7963 1.7861 0.9878 1.7663 1.8359 1.7539 0.9817 1.8121 1.7966 0.984 1.7297 1.7196 0.982 1.8002 0.9656 1.0321 1.0214 1.0324 1.5274 1.5515 0.9824 0.982 1.526 0.9903 1.8038 0.9767 0.979 0.9665 0.9806 1.8167 0.992 0.9839 1.7337 1.7639 0.9872 0.9652 0.9648 0.9845 0.9821 0.9834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43 43 45 5 5 5 8 8 22 7 7 9 2 2 2 11 11 40 3 3 13 15 15 15 24 24 33 14 18 18 19 21 21 22 7 7 7 16 16 24 15 15 27 11 11 30 19 19 19 33 33 34 5 5 5 31 31 36 13 13 13 34 34 39 18 18 42 23 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 14 14 14 15 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 46 45 46 46 8 22 28 22 28 28 9 21 21 11 40 45 40 45 45 13 44 44 24 33 46 33 46 46 26 19 25 25 22 25 25 16 24 42 24 42 42 27 28 28 30 31 31 33 34 36 34 36 36 31 36 37 36 37 37 34 39 40 39 40 40 42 44 44 41 14 104.1178 92.6504 97.8868 106.4743 118.0922 107.171 118.7397 119.2084 86.0898 106.761 103.0461 121.638 106.4482 121.5079 121.7852 115.0994 101.0964 88.9863 105.5537 112.7871 115.1768 103.2292 111.2019 109.7065 122.1173 104.3535 105.7394 161.6921 104.2668 109.6403 105.0993 104.7332 111.3704 107.9489 116.7275 93.787 122.3222 105.9812 116.4761 91.8338 95.2428 101.0061 103.8025 103.0691 107.9347 104.3502 97.3192 115.1148 121.3851 105.3118 101.5362 112.2712 106.4677 98.217 121.3455 93.8742 123.2746 106.6365 86.3239 127.8468 110.3298 122.0439 99.1197 107.0058 102.7806 105.4828 103.8771 164.7431 157.4629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 4 6 10 12 17 17 6 4 14 17 4 29 14 32 32 10 12 1 4 6 10 12 17 17 6 4 14 17 4 29 14 32 32 10 12 1 5 7 11 13 18 19 21 22 24 25 28 31 33 34 36 40 44 45 5 7 11 13 18 19 21 22 24 25 28 31 33 34 36 40 44 45 35 23 29 38 41 32 20 20 23 20 26 35 32 38 35 38 41 10 35 23 29 38 41 32 20 20 23 20 26 35 32 38 35 38 41 10 14 15 7 1 2 3 1 1 3 1 2 3 2 1 2 4 4 4 14 15 7 1 2 3 1 1 3 1 2 3 2 1 2 4 4 4 -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 -2 167.0245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.9914 173.3189 168.2488 173.7753 177.6857 174.2836 176.0885 182.2549 179.7824 177.9506 171.8156 187.145 168.3978 177.1704 169.0975 176.7099 168.21 180.3816 170.9632 182.0443 174.3114 178.9435 168.7957 175.3506 184.2971 171.319 186.5559 170.8445 184.1776 182.5369 176.796 164.3833 169.869 173.9083 176.3543 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 43 43 43 46 46 46 43 45 5 5 8 8 28 28 5 5 8 8 22 22 8 8 8 22 22 22 28 28 28 7 7 9 9 9 9 9 21 21 21 2 2 40 40 45 45 2 2 2 11 11 11 45 45 45 3 3 3 44 44 44 3 3 13 13 24 33 46 15 15 15 33 33 33 46 46 46 15 15 15 24 24 24 46 46 46 15 24 33 14 14 18 18 19 19 18 18 18 25 25 25 19 19 25 25 7 16 24 11 11 11 30 30 30 19 19 19 33 33 33 34 34 34 19 19 19 33 33 33 36 36 36 18 44 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 41 41 10 10 10 10 10 10 46 46 20 20 20 20 20 20 26 26 26 26 26 26 35 35 35 35 35 35 35 35 35 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 41 15 15 15 23 23 23 23 23 23 23 23 23 32 32 32 32 32 32 32 32 32 46 46 46 26 26 20 20 20 20 32 32 32 32 32 32 41 41 41 41 42 42 42 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 42 42 2 11 40 2 11 40 14 14 21 25 21 25 21 25 15 27 15 27 15 27 31 36 37 31 36 37 31 36 37 22 25 22 25 16 24 42 16 24 42 30 31 30 31 30 31 13 34 39 13 34 39 13 34 39 34 39 40 34 39 40 18 42 18 42 26 26 26 7 16 42 7 16 42 7 16 42 19 34 36 19 34 36 19 34 36 1 1 1 27 28 21 22 21 22 33 34 36 33 34 36 42 44 42 44 41 41 41 5 36 37 5 36 37 5 31 37 5 31 37 5 31 37 13 39 40 13 39 40 13 39 40 23 23 121.1571 -121.4936 -6.5247 -146.0633 -28.714 86.2549 5.7383 -98.9122 -124.8559 -7.617 101.8662 -140.8949 -18.5199 98.7191 46.2231 142.7877 169.0507 -94.3847 -71.147 25.4175 -113.681 151.1341 36.6585 105.6919 10.507 -103.9687 15.4307 -79.7542 165.7701 118.3523 4.3274 -121.0315 124.9437 52.291 159.8253 -109.2049 -177.7541 -70.2199 20.7499 131.9967 -118.8599 -87.3511 21.7923 4.6006 113.744 -123.9764 149.3345 21.7905 102.5877 15.8987 -111.6454 2.5877 -84.1013 148.3546 -158.2675 -29.4211 103.9625 -27.4231 101.4233 -125.193 141.7442 -111.9288 18.5868 124.9138 54.2928 -78.3163 165.0683 -25.2044 93.9829 -147.525 98.6146 -142.1981 -23.706 -140.8738 -21.6865 96.8056 100.8941 -141.7214 -22.3666 -19.65 97.7345 -142.9107 -138.4814 -21.0969 98.2579 178.6983 -71.268 58.6941 -37.3138 67.8698 -14.3184 -128.3384 97.0894 -16.9306 53.4055 -55.4711 158.9859 -59.3574 -168.234 46.223 -92.0294 15.7942 18.8402 126.6637 -75.7021 128.8339 19.948 -136.5124 -37.6971 73.7399 -29.8508 68.9645 -179.5985 -36.2877 -142.6757 90.93 66.1573 -40.2307 -166.625 176.2316 69.8436 -56.5506 48.128 -85.9944 158.0976 -54.8249 171.0528 55.1447 -160.849 65.0287 -50.8793 43.7901 -65.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00029 0.00036 0.00051 0.00057 0.00079 0.00086 0.00087 0.00116 0.00121 0.00155 0.00159 0.00171 0.00198 0.00206 0.00231 0.00254 0.00292 0.00298 0.00319 0.00356 0.00407 0.00414 0.00432 0.00441 0.00482 0.00495 0.00516 0.00532 0.00574 0.00614 0.00647 0.00661 0.00694 0.00714 0.00744 0.00760 0.00806 0.00840 0.00859 0.00892 0.00923 0.00952 0.00959 0.00998 0.01017 0.01069 0.01083 0.01109 0.01138 0.01165 0.01200 0.01208 0.01224 0.01245 0.01293 0.01347 0.01385 0.01404 0.01414 0.01447 0.01493 0.01506 0.01532 0.01602 0.01643 0.01672 0.01716 0.01771 0.01827 0.01861 0.01914 0.01965 0.02020 0.02093 0.02241 0.02329 0.02365 0.02552 0.02585 0.02835 0.02902 0.03279 0.03353 0.03584 0.03697 0.03790 0.04101 0.04464 0.04505 0.04749 0.04974 0.05077 0.05585 0.05638 0.06001 0.06385 0.06945 0.07501 0.09140 0.09913 0.10482 0.28380 0.29423 0.30090 0.33879 0.36238 0.39599 0.40807 0.41208 0.42087 0.42529 0.43501 0.43956 0.44591 0.44765 0.45310 0.45469 0.45942 0.46094 0.46186 0.46427 0.46488 0.46968 0.47154 0.52537 0.52592 0.52617 0.52698 0.52702 0.52771 0.52821 0.52906 Angle between quadratic step and forces= 75.53 degrees. 1 2 3 0.00216166 0.00001098 0.00000000 0.00001294 0.00000623 0.00000623 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 1.84629 1.84919 3.44455 1.82349 1.82484 1.85884 1.82357 3.41935 3.46700 3.34586 1.85725 1.82316 3.39458 3.37528 1.86663 3.33781 3.46934 3.31445 1.85521 3.42435 3.39510 1.85952 3.26863 3.24954 1.85578 3.40197 1.82471 1.95048 1.93014 1.95102 2.88634 2.93184 1.85638 1.85566 2.88382 1.87146 3.40860 1.84571 1.85005 1.82641 1.85301 3.43315 1.87458 1.85925 3.27624 3.33330 1.86549 1.82395 1.82320 1.86045 1.85585 1.85828 1.81720 1.61705 1.70845 1.85833 2.06110 1.87049 2.07240 2.08058 1.50255 1.86333 1.79849 2.12298 1.85787 2.12071 2.12555 2.00886 1.76447 1.55310 1.84226 1.96851 2.01022 1.80169 1.94084 1.91474 2.13135 1.82131 1.84550 2.82206 1.81980 1.91358 1.83433 1.82794 1.94378 1.88406 2.03728 1.63689 2.13493 1.84972 2.03289 1.60280 1.66230 1.76289 1.81170 1.79890 1.88382 1.82125 1.69854 2.00913 2.11857 1.83804 1.77214 1.95950 1.85821 1.71421 2.11788 1.63841 2.15155 1.86116 1.50664 2.23135 1.92562 2.13007 1.72997 1.86760 1.79386 1.84102 1.81300 2.87531 2.74825 2.91513 2.86219 3.02498 2.93649 3.03295 3.10120 3.04182 3.07332 3.18095 3.13779 3.10582 2.99875 3.26630 2.93910 3.09221 2.95131 3.08417 2.93582 3.14825 2.98387 3.17727 3.04231 3.12315 2.94604 3.06044 3.21659 2.99008 3.25601 2.98180 3.21451 3.18587 3.08567 2.86903 2.96477 3.03527 3.07796 2.11459 -2.12046 -0.11388 -2.54929 -0.50115 1.50543 0.10015 -1.72634 -2.17915 -0.13294 1.77790 -2.45908 -0.32323 1.72297 0.80675 2.49211 2.95049 -1.64732 -1.24175 0.44362 -1.98411 2.63779 0.63981 1.84467 0.18338 -1.81460 0.26932 -1.39197 2.89323 2.06564 0.07553 -2.11240 2.18068 0.91265 2.78948 -1.90599 -3.10239 -1.22557 0.36215 2.30378 -2.07450 -1.52456 0.38035 0.08030 1.98521 -2.16380 2.60638 0.38032 1.79049 0.27748 -1.94858 0.04516 -1.46785 2.58928 -2.76229 -0.51350 1.81449 -0.47862 1.77017 -2.18503 2.47390 -1.95353 0.32440 2.18016 0.94759 -1.36688 2.88099 -0.43990 1.64031 -2.57480 1.72115 -2.48182 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1.76775 -2.18461 2.47241 -1.95527 0.32508 2.18059 0.94336 -1.37062 2.87668 -0.43959 1.63990 -2.57562 1.72250 -2.48120 -0.41353 -2.45877 -0.37928 1.68838 1.76119 -2.47318 -0.38737 -0.34349 1.70533 -2.49205 -2.41594 -0.36713 1.71868 3.11715 -1.24481 1.02160 -0.64710 1.18878 -0.25044 -2.24130 1.69430 -0.29657 0.93289 -0.96779 2.77604 -1.03528 -2.93596 0.80786 -1.60537 0.27617 0.32981 2.21135 -1.31955 2.25146 0.35057 -2.38041 -0.65490 1.28884 -0.51841 1.20710 -3.13234 -0.63486 -2.49202 1.58603 1.15345 -0.70372 -2.90885 3.07538 1.21822 -0.98692 0.84072 -1.50356 2.75978 -0.95718 2.98173 0.96188 -2.80902 1.12988 -0.88997 0.76156 -1.15437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000012 0.019773 0.002162 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.193536e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1508.4594676931 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) -0.0531668502 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.455661 0.000000 3.409510 5.425586 0.000000 6.563615 7.107881 7.926016 0.000000 6.262016 6.395621 7.625952 0.983657 0.000000 6.117491 8.483363 7.185542 4.175378 4.887782 0.000000 5.486850 8.125339 6.391318 4.709585 5.288915 0.982815 0.000000 7.476707 7.848956 8.883400 0.964989 1.561139 4.747551 5.401671 0.000000 6.937036 9.406840 7.937471 4.908806 5.696280 0.964774 1.563201 5.364617 0.000000 2.799677 0.964950 4.758679 6.339125 5.666659 7.594836 7.227210 7.130462 8.526716 0.000000 3.100509 1.564161 5.365027 5.564751 4.885303 7.116692 6.861001 6.310285 8.050217 0.987777 0.000000 2.872175 4.977232 0.965665 6.965287 6.673300 6.376422 5.634285 7.923894 7.173188 4.201424 4.680465 0.000000 3.015361 4.370084 1.550716 6.744355 6.326253 6.762411 6.118488 7.683323 7.619079 3.607462 4.129076 0.981733 0.000000 2.755644 4.876326 4.493779 4.052908 3.992646 3.667013 3.263078 4.988161 4.590274 3.968260 3.634563 3.575331 3.694567 0.000000 3.409530 5.234903 5.472465 3.501476 3.555838 3.293147 3.113873 4.375317 4.205484 4.387598 3.856696 4.557516 4.642549 0.984014 0.000000 4.172525 7.416197 4.842339 6.367910 6.668484 3.342296 2.382002 7.210751 3.772356 6.578563 6.508772 4.306546 5.054485 3.196179 3.554143 0.000000 5.631442 7.115330 4.966802 4.275477 4.282353 4.423205 4.200306 5.070354 5.177230 6.172433 6.000674 4.196167 4.164752 3.664806 4.140378 4.847157 0.000000 5.193779 7.096101 4.236669 4.989852 5.030014 4.347782 3.907344 5.837706 5.068345 6.145559 6.089152 3.528367 3.705384 3.495542 4.124596 4.124908 1.032150 0.000000 5.017302 6.168608 4.648830 3.944683 3.744015 4.728115 4.509769 4.796624 5.583310 5.238697 5.053533 3.806965 3.587672 3.177723 3.690215 5.002671 1.021388 1.621163 0.000000 6.583323 8.153658 6.968674 2.788147 3.371856 2.773538 3.140281 3.373757 3.408278 7.227010 6.738988 6.097698 6.164638 3.917919 3.779592 4.963122 2.554926 3.104839 2.945771 0.000000 6.345734 8.238565 6.955096 3.131000 3.811788 1.796334 2.233785 3.731843 2.444535 7.311329 6.822116 6.093649 6.288590 3.662088 3.437549 4.274692 3.076870 3.350260 3.465105 0.982353 0.000000 6.483401 7.712878 7.221872 1.809439 2.432674 3.112310 3.579630 2.425783 3.821748 6.824673 6.236478 6.301939 6.253288 3.783926 3.489746 5.387530 2.974039 3.644908 3.050182 0.981973 1.555616 0.000000 4.250834 7.255789 4.762704 5.573951 5.889504 2.736672 1.786123 6.423461 3.307794 6.361553 6.226394 4.105156 4.750718 2.712573 3.082370 0.965593 3.940489 3.284468 4.145908 4.026588 3.390721 4.484755 0.000000 3.481303 6.329914 4.455031 4.970419 5.176377 2.877634 2.098726 5.864270 3.643631 5.432096 5.252868 3.679058 4.190034 1.729686 2.176949 1.561950 3.696902 3.172537 3.664460 3.862010 3.328514 4.124742 0.990333 0.000000 5.903848 7.477698 5.709181 3.577155 3.790688 3.603955 3.557674 4.330002 4.335783 6.527912 6.217387 4.883441 4.913989 3.559118 3.806534 4.689784 1.032435 1.687484 1.630504 1.526049 2.094371 2.053461 3.730848 3.522575 0.000000 5.102859 6.574198 7.233287 2.805264 3.234361 2.838295 3.185945 3.415922 3.588093 5.814945 5.091833 6.312089 6.387021 2.751867 1.800246 4.519024 5.010883 5.203212 4.720492 3.640674 3.178424 3.154625 4.032892 3.403702 4.343036 0.000000 5.403165 7.259744 7.229120 3.131119 3.733038 1.882876 2.328338 3.728517 2.612055 6.448371 5.809600 6.331966 6.526384 2.921747 2.125131 3.995494 4.783394 4.894682 4.690982 3.202677 2.534092 2.948321 3.475048 3.051719 4.026120 0.976707 0.000000 5.548141 6.653239 7.446894 1.834659 2.323602 3.153627 3.620514 2.454602 3.925013 5.882962 5.108912 6.494576 6.455751 3.054438 2.207327 5.143184 4.673945 5.054899 4.352811 3.174766 2.949786 2.487426 4.519045 3.877602 3.964661 0.979005 1.539045 0.000000 4.047493 3.197356 6.552735 4.309646 3.680921 6.359862 6.333107 4.933265 7.260695 2.737068 1.753934 5.727595 5.287906 3.477780 3.243987 6.542677 5.961889 6.230298 5.076287 6.026547 6.082112 5.348898 6.164923 5.182455 5.895123 3.908192 4.776310 3.818488 0.000000 3.612824 3.660672 6.280955 4.008371 3.571010 5.519909 5.473101 4.703587 6.404459 3.065744 2.185643 5.423250 5.139129 2.738766 2.381775 5.697308 5.610828 5.795556 4.818136 5.499005 5.424816 4.883605 5.350750 4.380524 5.455224 3.082974 3.928284 3.161019 0.966493 0.000000 4.580259 3.727793 6.676831 3.625770 2.873866 6.215706 6.269436 4.226681 7.131163 3.185364 2.257656 5.809345 5.303225 3.556322 3.324800 6.729550 5.445509 5.857368 4.546371 5.485615 5.678302 4.748032 6.221729 5.262481 5.362947 3.863124 4.698902 3.534926 0.980573 1.537990 0.000000 4.168674 4.712444 4.515780 3.803560 3.293124 5.292994 5.085234 4.687423 6.234830 3.807232 3.565327 3.618816 3.134924 2.706064 3.202710 5.346880 2.561220 2.939646 1.551464 3.871838 4.282411 3.616428 4.625021 3.863975 2.938289 4.422574 4.701944 4.074304 3.693908 3.601774 3.189780 0.000000 3.440299 4.513197 4.322132 3.686215 3.315746 4.634159 4.367233 4.631098 5.591682 3.563292 3.263574 3.367208 3.080235 1.719582 2.269175 4.531564 2.793655 2.951262 1.945049 3.730956 3.917177 3.492046 3.866974 3.018512 2.979045 3.675901 3.954166 3.505975 3.299273 2.981016 2.994733 0.991986 0.000000 3.898761 4.169376 3.932061 4.742744 4.157699 6.090890 5.775559 5.610891 7.031736 3.299650 3.294360 3.119761 2.435734 3.147987 3.795720 5.674889 3.135004 3.329103 2.161203 4.791928 5.175470 4.591471 5.051949 4.290366 3.716966 5.201715 5.512705 4.937498 3.878690 3.912916 3.497529 0.983874 1.570830 0.000000 5.697096 5.038403 7.019255 2.738004 1.770555 6.131075 6.308574 3.259825 7.030243 4.404928 3.669995 6.123251 5.557227 4.093197 3.929785 7.160348 4.597924 5.281804 3.752809 4.623968 5.104556 3.833145 6.452426 5.602483 4.494169 4.252372 4.902469 3.563401 2.789166 3.105312 1.816746 2.697688 2.970037 3.242125 0.000000 5.126345 4.776186 6.116228 2.987911 2.146856 5.830089 5.882368 3.692715 6.759998 4.030749 3.452219 5.226392 4.654564 3.551284 3.606725 6.555343 3.779463 4.416903 2.866083 4.245477 4.747887 3.609602 5.829237 4.997582 3.828934 4.281007 4.811390 3.681500 2.975231 3.169668 2.125425 1.733713 2.162795 2.294930 0.987174 0.000000 6.429958 5.363773 7.538590 3.392357 2.417526 7.001664 7.195434 3.739673 7.887037 4.830814 4.162896 6.686991 6.026251 4.992077 4.883647 8.047794 5.096136 5.850308 4.252643 5.269179 5.854116 4.487689 7.320434 6.486311 5.075417 5.186965 5.826117 4.452997 3.442986 3.923967 2.481191 3.246236 3.718649 3.645229 0.965195 1.565789 0.000000 3.668248 3.395943 3.251969 6.412734 5.767481 7.498509 7.039170 7.272870 8.428460 2.729580 3.235819 2.762026 1.796607 4.181527 4.948673 6.392328 4.598934 4.534719 3.741548 6.480248 6.783828 6.327614 5.974864 5.235811 5.316445 6.547778 6.905126 6.427449 4.507690 4.686660 4.397361 2.733930 3.033793 1.763908 4.575163 3.756166 4.834594 0.000000 4.548423 3.749283 3.802875 7.035575 6.325616 8.369595 7.932280 7.848005 9.299181 3.274409 3.826951 3.485903 2.507119 5.119791 5.860195 7.312323 5.167263 5.171026 4.328177 7.159305 7.546191 6.993527 6.880293 6.167982 5.948613 7.404851 7.782328 7.217211 5.136906 5.441788 4.964150 3.391606 3.860438 2.418277 4.997488 4.222945 5.080469 0.964797 0.000000 3.237302 2.415036 3.704039 6.369893 5.684973 7.579723 7.148594 7.213821 8.523707 1.766293 2.361285 3.187516 2.329396 4.053708 4.726704 6.482196 5.175296 5.133161 4.257712 6.770335 7.004668 6.512684 6.134645 5.305396 5.764473 6.303728 6.771085 6.237922 3.819184 4.075559 3.861103 2.997999 3.105583 2.152004 4.392282 3.711454 4.694798 0.984509 1.567065 0.000000 4.734788 7.176756 3.305571 6.179650 6.231114 4.705409 3.986023 7.073031 5.340252 6.257643 6.374231 2.790993 3.341469 3.681033 4.468009 3.349206 2.555797 1.527385 2.920144 4.293495 4.248489 4.879203 2.763325 2.882741 3.083625 5.773880 5.404772 5.867574 6.770766 6.254443 6.599363 3.843223 3.619211 3.972127 6.373916 5.484317 7.004991 4.703066 5.393047 5.281353 0.000000 4.473615 7.218208 3.683855 5.970086 6.125185 3.953966 3.144671 6.862385 4.558846 6.293912 6.333278 3.109194 3.763157 3.248635 3.951359 2.395596 2.937459 1.990233 3.282431 4.089928 3.827401 4.679725 1.803755 2.085333 3.166698 5.180355 4.732427 5.402686 6.588262 5.956412 6.498067 4.083428 3.633562 4.334084 6.431762 5.618191 7.160911 5.144699 5.934009 5.574269 0.982072 0.000000 0.977013 3.874787 2.447129 6.690894 6.394959 6.113855 5.411019 7.637214 6.932570 3.148208 3.566491 1.911845 2.178926 2.839677 3.684197 3.976428 5.108528 4.573448 4.556088 6.378850 6.199831 6.390890 3.991997 3.318521 5.512240 5.463983 5.650623 5.834644 4.603839 4.206067 4.977578 3.891650 3.271245 3.527269 5.829956 5.124503 6.521219 3.208103 4.086492 3.027603 3.984649 3.852222 0.000000 4.007457 6.374698 2.360436 6.363320 6.280097 5.241666 4.498226 7.296053 5.955744 5.486869 5.713263 1.812090 2.400226 3.453707 4.360294 3.536495 2.937618 2.025289 2.975781 4.850026 4.834088 5.286939 3.085113 2.966087 3.587872 5.879036 5.653356 6.000942 6.325293 5.874783 6.226443 3.534675 3.304282 3.448006 6.165772 5.245036 6.778200 3.895266 4.600198 4.463540 0.983357 1.547481 3.173987 0.000000 0.978549 2.483528 3.719347 6.478034 6.041019 6.646325 6.107849 7.364005 7.516791 1.835894 2.245940 3.172208 3.002923 3.065494 3.653381 5.033221 5.797430 5.498133 5.046690 6.816507 6.692305 6.603751 4.998809 4.148737 6.113349 5.303347 5.744593 5.627993 3.471056 3.252667 4.025342 3.949585 3.354170 3.566675 5.228932 4.706575 5.880116 3.156831 3.974196 2.524987 5.238935 5.099752 1.542242 4.463341 0.000000 1.822778 4.207176 4.156755 4.857105 4.691177 4.466531 3.976885 5.774426 5.345451 3.349926 3.142471 3.312094 3.437129 0.982035 1.607600 3.379607 4.426211 4.155409 3.860613 4.897438 4.627327 4.745637 3.149443 2.190523 4.453362 3.366173 3.642993 3.777990 3.312528 2.608072 3.628820 3.149429 2.199435 3.324418 4.512845 3.989182 5.376895 3.951029 4.907635 3.666332 4.085034 3.675431 2.107552 3.653948 2.183937 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:-2.3771,-1.0297,2.0783;-4.4889,1.5303,1.115;-2.7815,-3.4142,-.3249;2.2937,2.6632,-.6833;1.3924,2.9356,-.968;3.6841,-.7355,1.304;3.0524,-1.4784,1.4266;2.8724,3.4176,-.8483;4.5441,-1.0482,1.6096;-3.6658,1.1176,.8266;-2.9573,1.7961,.942;-2.1861,-2.6552,-.2819;-2.6338,-1.9406,-.7847;.0599,-.2261,1.0739;.6248,.4711,1.4776;1.3313,-2.9392,2.1867;1.1569,-1.1259,-2.3051;.9264,-2.0016,-1.8098;.386,-.4964,-2.0755;3.1658,.0863,-1.2938;3.4108,-.2483,-.4033;2.8683,1.0095,-1.1406;1.5631,-2.4633,1.3791;.9645,-1.6751,1.3457;1.9923,-.6951,-1.8779;2.0426,1.5117,1.8623;2.7012,.7936,1.7951;2.1468,2.0036,1.0224;-1.5741,2.8409,1.2092;-.9411,2.2575,1.6486;-1.1658,3.0302,.3379;-.6881,.4275,-1.4433;-.4752,.2372,-.4933;-1.6182,.131,-1.5655;-.3428,3.098,-1.2803;-.5368,2.1539,-1.4934;-.6728,3.622,-2.0207;-3.2955,-.3941,-1.4158;-3.936,-.2706,-2.1267;-3.5752,.1871,-.672;.4423,-3.2224,-1.03;.8865,-3.1151,-.1607;-2.354,-1.6938,1.3621;-.5055,-3.0494,-.8334;-2.9357,-.3109,1.7194;-.7547,-.3436,1.6096; 0.3310180 0.2666515 0.2128615 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= 6.41D-05 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67606869772 -1147.67606870 1 1.143722124918e+03 -5.708766662068e+03 1.908946933270e+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. 14052 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287269. 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= 6.47D+01 1.35D+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= 1.91D+00 1.46D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.75D-02 1.05D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.64D-05 4.62D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.87D-08 1.52D-05. 78 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 8.35D-11 5.38D-07. 5 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 6.06D-14 2.57D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 7.22D-17 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 774 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.278 1.325 169.487 2.496 -2.179 160.517 158.814 0.008 157.564 3.143 -2.997 149.586 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19536.300S Tue Nov 5 13:47:05 2024 -19.17129 -19.13589 -19.13395 -19.13374 -19.13301 -19.13279 -19.13268 -19.13245 -19.13138 -19.12799 -19.12684 -19.12656 -19.12561 -19.11637 -19.11613 -1.07672 -1.03679 -1.03149 -1.03043 -1.02455 -1.02331 -1.02241 -1.01770 -1.01542 -1.00875 -1.00851 -1.00681 -1.00464 -0.99997 -0.99401 -0.57235 -0.56602 -0.55532 -0.55332 -0.55065 -0.54427 -0.54219 -0.54010 -0.53924 -0.53826 -0.53648 -0.53405 -0.52931 -0.52795 -0.52355 -0.52233 -0.45230 -0.44351 -0.44133 -0.43218 -0.42289 -0.41803 -0.41660 -0.40344 -0.40188 -0.40103 -0.39485 -0.39257 -0.38697 -0.37869 -0.37185 -0.33868 -0.33776 -0.33529 -0.33335 -0.33175 -0.33101 -0.33073 -0.32997 -0.32944 -0.32774 -0.32722 -0.32428 -0.32298 -0.31527 -0.00470 0.02258 0.02665 0.04063 0.05452 0.05968 0.06836 0.06991 0.07647 0.08259 0.09798 0.10762 0.10778 0.11263 0.11844 0.12036 0.12200 0.12784 0.13119 0.13863 0.14753 0.15026 0.15333 0.15951 0.16121 0.16931 0.17019 0.17324 0.17472 0.17994 0.18238 0.19040 0.19139 0.19537 0.20061 0.20898 0.20974 0.21297 0.21366 0.21609 0.22151 0.22694 0.23003 0.23306 0.23684 0.23887 0.24721 0.25013 0.25518 0.25736 0.25968 0.26331 0.26384 0.26789 0.27310 0.27350 0.27723 0.27885 0.28311 0.28397 0.28722 0.28846 0.28957 0.29276 0.29769 0.30307 0.30345 0.30592 0.31470 0.32045 0.33853 0.35060 0.35249 0.36593 0.37423 0.38092 0.38519 0.41186 0.42917 0.43564 0.44336 0.44703 0.46096 0.46515 0.46856 0.47648 0.48187 0.48665 0.49815 0.51291 0.52161 0.52502 0.52738 0.53508 0.53997 0.55229 0.55606 0.56025 0.56335 0.57993 0.58590 0.58883 0.59655 0.60619 0.60990 0.61557 0.62264 0.63371 0.63747 0.63922 0.64419 0.65311 0.65914 0.66758 0.67161 0.68294 0.69335 0.70386 0.70704 0.71041 0.74574 0.76983 0.91973 0.93003 0.93720 0.94670 0.95529 0.96409 0.98210 0.98447 0.99099 0.99951 1.00391 1.01565 1.01992 1.02641 1.02895 1.03527 1.04709 1.04855 1.04904 1.05481 1.06485 1.06680 1.06729 1.07556 1.07746 1.08370 1.08512 1.08775 1.08988 1.10162 1.10570 1.10842 1.11432 1.11975 1.13014 1.13264 1.13877 1.15072 1.15257 1.15495 1.16474 1.17519 1.20500 1.21453 1.21870 1.22963 1.24281 1.26156 1.27124 1.27263 1.27914 1.29108 1.30072 1.30409 1.31641 1.32377 1.32585 1.33485 1.34637 1.35803 1.36631 1.36967 1.37187 1.37954 1.38864 1.39480 1.40027 1.40445 1.41806 1.42348 1.43227 1.44117 1.45779 1.46406 1.47019 1.47496 1.47997 1.48371 1.49675 1.50354 1.52407 1.52568 1.53831 1.54360 1.55076 1.55962 1.56467 1.57563 1.58417 1.58682 1.59837 1.60800 1.61198 1.61820 1.63004 1.64438 1.65504 1.65722 1.67002 1.67737 1.68333 1.68385 1.70321 1.71378 1.72094 1.72818 1.74106 1.75200 1.76133 1.76585 1.78252 1.78842 1.79691 1.80825 1.81264 1.81635 1.83817 1.84786 1.86852 1.88829 1.95938 2.03017 2.03294 2.04160 2.04683 2.05111 2.05411 2.06123 2.11231 2.17291 2.18544 2.20807 2.22896 2.25539 2.26444 2.28067 2.30599 2.30733 2.33181 2.34275 2.34616 2.35467 2.37080 2.38170 2.38553 2.39885 2.41864 2.42397 2.43569 2.47286 2.48671 2.51069 2.54052 2.55322 2.56296 2.57331 2.57665 2.58484 2.59178 2.60653 2.66400 2.67017 2.68397 2.68958 2.69669 2.71515 2.72730 2.73733 2.74242 2.74849 2.76348 2.76926 2.78397 2.79485 2.81062 2.81773 2.83245 2.84666 2.85989 2.86869 2.91001 2.92250 2.96978 2.97195 3.05991 3.06804 3.08141 3.08269 3.09499 3.09675 3.10089 3.10325 3.11097 3.11207 3.11935 3.12067 3.12902 3.13418 3.13870 3.14643 3.15002 3.15331 3.15802 3.16354 3.16602 3.17663 3.18023 3.18613 3.19773 3.20609 3.21170 3.22413 3.28948 3.29417 3.30154 3.30319 3.30754 3.31455 3.31858 3.32290 3.32471 3.33147 3.33508 3.34382 3.35778 3.37273 3.38129 3.39305 3.51683 3.67383 3.69372 3.69640 3.70458 3.71378 3.72201 3.72503 3.72736 3.74043 3.74135 3.75238 3.77290 3.78429 3.81665 3.88298 3.90384 3.91108 3.91424 3.91909 3.92152 3.92888 3.93151 3.93691 3.94079 3.94294 3.94779 3.96639 3.96957 4.00219 4.03866 4.98417 5.00306 5.00790 5.01527 5.02051 5.02549 5.03124 5.05097 5.05984 5.07099 5.07133 5.09695 5.10827 5.21673 5.24883 5.38996 5.40010 5.40793 5.41209 5.42469 5.43644 5.45056 5.45456 5.46488 5.47974 5.49341 5.51288 5.52359 5.56821 5.64465 5.64593 5.65677 5.66397 5.66893 5.66979 5.68058 5.68639 5.69226 5.70181 5.71069 5.73953 5.74812 5.75521 5.76346 5.79514 49.87802 49.89469 49.90441 49.90693 49.90978 49.91430 49.92167 49.92302 49.93294 49.93654 49.95021 49.95422 49.96546 49.97076 50.00556 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 -0.720403 0.358053 0.353065 -0.766557 0.406952 -0.759923 0.393043 0.358034 0.361432 -0.759772 0.399312 -0.740942 0.411836 -0.780824 0.411071 0.333857 -0.660232 0.480323 0.465668 -0.722699 0.389052 0.380406 -0.737416 0.405168 0.483800 -0.726587 0.363883 0.376879 -0.658396 0.297352 0.390139 -0.824445 0.398620 0.479546 -0.752768 0.403943 0.348099 -0.774788 0.366213 0.404918 -0.711650 0.379619 0.350849 0.371044 0.379310 0.395918 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 0.009756 -0.001572 -0.005448 -0.002408 0.023959 0.026165 0.769559 0.046759 0.001608 0.014176 0.029095 0.053722 -0.000726 -0.003658 0.039012 1.00000 -1.99806670e+00 4.14171560e-01 -1.37641921e+00 1.71277704e+02 1.32524035e+00 1.69487407e+02 2.49550312e+00 -2.17941546e+00 1.60517047e+02 -14.9504 -11.0272 -0.0009 -0.0003 0.0010 10.3897 34.2308 40.1640 47.5472 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1834 39.8695 47.2719 52.5412 56.2057 58.3731 62.7421 68.0652 69.7329 72.6694 81.9732 84.6174 91.6894 95.3618 110.9411 118.2848 143.6921 152.3710 156.6958 163.1516 172.7468 175.1948 184.3797 186.6541 189.4701 193.7893 202.4011 208.8193 212.5989 223.6079 230.8306 235.8809 237.1222 240.3047 244.3054 253.8272 258.6068 263.2097 266.4843 279.0802 287.8996 299.8384 304.9377 315.6529 317.6521 340.7659 344.7143 373.2561 389.1826 416.7664 451.7459 463.3491 480.2467 485.6967 492.3324 502.2173 523.5977 546.8224 577.0717 595.0577 614.9297 627.3465 636.2372 643.4189 660.6672 671.6033 688.6841 694.9987 715.9878 729.0499 738.2620 747.5711 764.0525 780.0002 786.5596 795.8336 797.7759 836.1260 844.7528 867.8623 911.3227 955.2398 983.0246 1011.0694 1361.4739 1568.0245 1590.1187 1599.3776 1602.9407 1603.1021 1613.6819 1617.6667 1621.4218 1633.9733 1638.7586 1644.2943 1655.1342 1660.2300 1668.2729 1730.7727 1748.6321 2433.2846 2531.2067 2783.7000 3239.5697 3272.6084 3317.1402 3340.3596 3397.4303 3407.7957 3417.0297 3421.6698 3426.2703 3448.5808 3454.0513 3460.2475 3475.3493 3485.6249 3490.4919 3500.1579 3530.4286 3536.3797 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF8/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 CONF8 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 1508.4594676931 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) -0.0531668502 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.455661 0.000000 3.409510 5.425586 0.000000 6.563615 7.107881 7.926016 0.000000 6.262016 6.395621 7.625952 0.983657 0.000000 6.117491 8.483363 7.185542 4.175378 4.887782 0.000000 5.486850 8.125339 6.391318 4.709585 5.288915 0.982815 0.000000 7.476707 7.848956 8.883400 0.964989 1.561139 4.747551 5.401671 0.000000 6.937036 9.406840 7.937471 4.908806 5.696280 0.964774 1.563201 5.364617 0.000000 2.799677 0.964950 4.758679 6.339125 5.666659 7.594836 7.227210 7.130462 8.526716 0.000000 3.100509 1.564161 5.365027 5.564751 4.885303 7.116692 6.861001 6.310285 8.050217 0.987777 0.000000 2.872175 4.977232 0.965665 6.965287 6.673300 6.376422 5.634285 7.923894 7.173188 4.201424 4.680465 0.000000 3.015361 4.370084 1.550716 6.744355 6.326253 6.762411 6.118488 7.683323 7.619079 3.607462 4.129076 0.981733 0.000000 2.755644 4.876326 4.493779 4.052908 3.992646 3.667013 3.263078 4.988161 4.590274 3.968260 3.634563 3.575331 3.694567 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0.3310180 0.2666515 0.2128615 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= 6.41D-05 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67606869773 -1147.67606870 1 1.143722139473e+03 -5.708766666012e+03 1.908946922658e+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. PT227.800S Tue Nov 5 13:47:34 2024 -19.17129 -19.13589 -19.13396 -19.13374 -19.13301 -19.13279 -19.13268 -19.13245 -19.13138 -19.12799 -19.12684 -19.12656 -19.12561 -19.11637 -19.11613 -1.07672 -1.03679 -1.03149 -1.03043 -1.02455 -1.02331 -1.02241 -1.01770 -1.01542 -1.00875 -1.00851 -1.00681 -1.00464 -0.99997 -0.99401 -0.57235 -0.56602 -0.55532 -0.55332 -0.55065 -0.54427 -0.54219 -0.54010 -0.53924 -0.53826 -0.53648 -0.53405 -0.52931 -0.52795 -0.52355 -0.52233 -0.45230 -0.44351 -0.44133 -0.43218 -0.42289 -0.41803 -0.41660 -0.40344 -0.40188 -0.40103 -0.39485 -0.39257 -0.38697 -0.37869 -0.37185 -0.33868 -0.33776 -0.33529 -0.33335 -0.33175 -0.33101 -0.33073 -0.32997 -0.32944 -0.32774 -0.32722 -0.32428 -0.32298 -0.31527 -0.00470 0.02258 0.02665 0.04063 0.05452 0.05968 0.06836 0.06991 0.07647 0.08259 0.09798 0.10762 0.10778 0.11263 0.11844 0.12036 0.12200 0.12784 0.13119 0.13863 0.14753 0.15026 0.15333 0.15951 0.16121 0.16931 0.17019 0.17324 0.17472 0.17994 0.18238 0.19040 0.19139 0.19537 0.20061 0.20898 0.20974 0.21297 0.21366 0.21609 0.22151 0.22694 0.23003 0.23306 0.23684 0.23887 0.24721 0.25013 0.25518 0.25736 0.25968 0.26331 0.26384 0.26789 0.27310 0.27350 0.27723 0.27885 0.28311 0.28397 0.28722 0.28846 0.28957 0.29276 0.29769 0.30307 0.30345 0.30592 0.31470 0.32045 0.33853 0.35060 0.35249 0.36593 0.37423 0.38092 0.38519 0.41186 0.42917 0.43564 0.44336 0.44703 0.46096 0.46515 0.46856 0.47648 0.48187 0.48665 0.49815 0.51291 0.52161 0.52502 0.52738 0.53508 0.53997 0.55229 0.55606 0.56025 0.56335 0.57993 0.58590 0.58883 0.59655 0.60619 0.60990 0.61557 0.62264 0.63371 0.63747 0.63922 0.64419 0.65311 0.65914 0.66758 0.67161 0.68294 0.69335 0.70386 0.70704 0.71041 0.74574 0.76983 0.91973 0.93003 0.93720 0.94670 0.95529 0.96409 0.98210 0.98447 0.99099 0.99951 1.00391 1.01565 1.01992 1.02641 1.02895 1.03527 1.04709 1.04855 1.04904 1.05481 1.06485 1.06680 1.06729 1.07556 1.07746 1.08370 1.08512 1.08775 1.08988 1.10162 1.10570 1.10842 1.11432 1.11975 1.13014 1.13264 1.13877 1.15072 1.15257 1.15495 1.16474 1.17519 1.20500 1.21453 1.21870 1.22963 1.24281 1.26156 1.27124 1.27263 1.27914 1.29108 1.30072 1.30409 1.31641 1.32377 1.32585 1.33485 1.34637 1.35803 1.36631 1.36967 1.37187 1.37954 1.38864 1.39480 1.40027 1.40445 1.41806 1.42348 1.43227 1.44117 1.45779 1.46406 1.47019 1.47496 1.47997 1.48371 1.49675 1.50354 1.52407 1.52568 1.53831 1.54360 1.55076 1.55962 1.56467 1.57563 1.58417 1.58682 1.59837 1.60800 1.61198 1.61820 1.63004 1.64438 1.65504 1.65722 1.67002 1.67737 1.68333 1.68385 1.70321 1.71378 1.72094 1.72818 1.74106 1.75200 1.76133 1.76585 1.78252 1.78842 1.79691 1.80825 1.81264 1.81635 1.83817 1.84786 1.86852 1.88829 1.95938 2.03017 2.03294 2.04160 2.04683 2.05111 2.05411 2.06123 2.11231 2.17291 2.18544 2.20807 2.22896 2.25539 2.26444 2.28067 2.30599 2.30733 2.33181 2.34275 2.34616 2.35467 2.37080 2.38170 2.38553 2.39885 2.41864 2.42397 2.43569 2.47286 2.48671 2.51069 2.54052 2.55322 2.56296 2.57331 2.57665 2.58484 2.59178 2.60653 2.66400 2.67017 2.68397 2.68958 2.69669 2.71515 2.72730 2.73733 2.74242 2.74849 2.76348 2.76926 2.78397 2.79485 2.81062 2.81773 2.83245 2.84666 2.85989 2.86869 2.91001 2.92250 2.96978 2.97195 3.05991 3.06804 3.08141 3.08269 3.09499 3.09675 3.10089 3.10325 3.11097 3.11207 3.11935 3.12067 3.12902 3.13418 3.13870 3.14643 3.15002 3.15331 3.15802 3.16354 3.16602 3.17663 3.18023 3.18613 3.19773 3.20609 3.21170 3.22413 3.28948 3.29417 3.30154 3.30319 3.30754 3.31455 3.31858 3.32290 3.32471 3.33147 3.33508 3.34382 3.35778 3.37273 3.38129 3.39305 3.51683 3.67383 3.69372 3.69640 3.70458 3.71378 3.72201 3.72503 3.72736 3.74043 3.74135 3.75238 3.77290 3.78429 3.81665 3.88298 3.90384 3.91108 3.91424 3.91909 3.92152 3.92888 3.93151 3.93691 3.94079 3.94294 3.94779 3.96639 3.96957 4.00219 4.03866 4.98417 5.00306 5.00790 5.01527 5.02051 5.02549 5.03124 5.05097 5.05984 5.07099 5.07133 5.09695 5.10827 5.21673 5.24883 5.38996 5.40010 5.40793 5.41209 5.42469 5.43644 5.45056 5.45456 5.46488 5.47974 5.49341 5.51288 5.52359 5.56821 5.64465 5.64593 5.65677 5.66397 5.66893 5.66979 5.68058 5.68639 5.69226 5.70181 5.71069 5.73953 5.74812 5.75521 5.76346 5.79514 49.87802 49.89469 49.90441 49.90693 49.90978 49.91430 49.92167 49.92302 49.93294 49.93654 49.95021 49.95422 49.96546 49.97076 50.00556 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 -0.720402 0.358053 0.353065 -0.766557 0.406951 -0.759924 0.393044 0.358034 0.361432 -0.759772 0.399311 -0.740942 0.411836 -0.780824 0.411071 0.333857 -0.660233 0.480323 0.465668 -0.722699 0.389052 0.380406 -0.737416 0.405168 0.483800 -0.726587 0.363883 0.376879 -0.658396 0.297352 0.390139 -0.824445 0.398620 0.479546 -0.752769 0.403943 0.348100 -0.774789 0.366213 0.404918 -0.711651 0.379619 0.350848 0.371044 0.379309 0.395918 1.00000 -5.0786 1.0527 -3.4985 6.2562 -47.0905 -78.1080 -100.0631 1.5284 24.0198 -24.4083 27.9967 -3.0208 -24.9759 1.5284 24.0198 -24.4083 -95.7924 31.1074 -30.2207 -2.3515 -1.2712 -0.7610 -18.4152 4.3865 -31.3936 -49.9505 -1970.2083 -2096.5127 -1327.6234 -123.8183 333.3379 269.3205 -370.8665 177.2102 -139.5045 -629.0577 -671.8814 -542.5494 -42.3677 61.2855 -91.6974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF8 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6760687 RMSD=2.575e-09 Dipole=-1.1226893,1.8812,-1.1220484 Quadrupole=11.4853142,15.6026279,-27.0879421,-9.972697,1.620423,-19.6070804 PG=C01[X(H31O15)] 0 -2.594975224 0.4364393233 2.0330342038 0 -2.4142371478 3.8738586935 1.7279548305 0 -4.3030311331 -0.5737497935 -0.7394778584 0 3.5303586086 0.5600167841 -0.3219721296 0 3.0567147883 1.4070046258 -0.4827657504 0 2.1840900839 -3.204714441 0.8814141011 0 1.2125639703 -3.3507949286 0.9083017254 0 4.4728786856 0.7574351877 -0.3843083801 0 2.5986988275 -4.0577496096 1.0581061193 0 -2.0513277534 3.0850960251 1.3069098012 0 -1.0816676718 3.0885676736 1.4951941428 0 -3.3596069507 -0.4233876586 -0.5985859823 0 -3.1867404984 0.4868343143 -0.9232600452 0 -0.1718698345 -0.3980867095 1.0202663046 0 0.6824977032 -0.3409698251 1.5051137827 0 -1.0924249902 -3.4201878557 1.5050813859 0 0.2919103463 -1.1354816052 -2.5395029907 0 -0.493784626 -1.7136392783 -2.2022340907 0 0.1153985189 -0.2126171547 -2.1390058625 0 2.5227940845 -1.7727045142 -1.4695732633 0 2.4220781076 -2.346476505 -0.6785870257 0 2.899586698 -0.9344537982 -1.1236925665 0 -0.5478297615 -3.0743015831 0.7866463017 0 -0.4722079547 -2.0999053842 0.9466262636 0 1.1707325791 -1.4549680211 -2.1018706766 0 2.4024467121 -0.5937659756 1.9728281395 0 2.425066533 -1.5377032045 1.7229747631 0 2.8645351168 -0.1457523929 1.2351225644 0 0.6235263536 2.8839651074 1.8511919928 0 0.6801742279 1.9587599877 2.1248634709 0 1.1150915449 2.9171620915 1.0033799498 0 -0.1216157543 1.048100413 -1.266390987 0 -0.1551566294 0.5890789761 -0.3876358162 0 -1.0040644204 1.4699063372 -1.3730321409 0 1.8891751136 2.7299492866 -0.6295051531 0 1.1354689827 2.212326589 -1.0016690159 0 2.0408267639 3.4689834426 -1.2315285093 0 -2.6151263836 2.1672619006 -1.2011407725 0 -2.9620660194 2.8147193886 -1.8266517539 0 -2.4926599234 2.6332652928 -0.3425946714 0 -1.7171026306 -2.429071528 -1.6325365371 0 -1.3754941525 -2.8092253111 -0.793935149 0 -2.9658758569 0.0743818958 1.2048420685 0 -2.3250813948 -1.7148044695 -1.3372807071 0 -2.5122685536 1.3956876815 1.8582183227 0 -0.8961071432 -0.04718905 1.5830664758 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:-2.595,.4364,2.033;-2.4142,3.8739,1.728;-4.303,-.5737,-.7395;3.5304,.56,-.322;3.0567,1.407,-.4828;2.1841,-3.2047,.8814;1.2126,-3.3508,.9083;4.4729,.7574,-.3843;2.5987,-4.0578,1.0581;-2.0513,3.0851,1.3069;-1.0817,3.0886,1.4952;-3.3596,-.4234,-.5986;-3.1867,.4868,-.9233;-.1719,-.3981,1.0203;.6825,-.341,1.5051;-1.0924,-3.4202,1.5051;.2919,-1.1355,-2.5395;-.4938,-1.7136,-2.2022;.1154,-.2126,-2.139;2.5228,-1.7727,-1.4696;2.4221,-2.3465,-.6786;2.8996,-.9345,-1.1237;-.5478,-3.0743,.7866;-.4722,-2.0999,.9466;1.1707,-1.455,-2.1019;2.4024,-.5938,1.9728;2.4251,-1.5377,1.723;2.8645,-.1458,1.2351;.6235,2.884,1.8512;.6802,1.9588,2.1249;1.1151,2.9172,1.0034;-.1216,1.0481,-1.2664;-.1552,.5891,-.3876;-1.0041,1.4699,-1.373;1.8892,2.7299,-.6295;1.1355,2.2123,-1.0017;2.0408,3.469,-1.2315;-2.6151,2.1673,-1.2011;-2.9621,2.8147,-1.8267;-2.4927,2.6333,-.3426;-1.7171,-2.4291,-1.6325;-1.3755,-2.8092,-.7939;-2.9659,.0744,1.2048;-2.3251,-1.7148,-1.3373;-2.5123,1.3957,1.8582;-.8961,-.0472,1.5831; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF8/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 CONF8 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 1508.4594676931 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) -0.0531668502 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.455661 0.000000 3.409510 5.425586 0.000000 6.563615 7.107881 7.926016 0.000000 6.262016 6.395621 7.625952 0.983657 0.000000 6.117491 8.483363 7.185542 4.175378 4.887782 0.000000 5.486850 8.125339 6.391318 4.709585 5.288915 0.982815 0.000000 7.476707 7.848956 8.883400 0.964989 1.561139 4.747551 5.401671 0.000000 6.937036 9.406840 7.937471 4.908806 5.696280 0.964774 1.563201 5.364617 0.000000 2.799677 0.964950 4.758679 6.339125 5.666659 7.594836 7.227210 7.130462 8.526716 0.000000 3.100509 1.564161 5.365027 5.564751 4.885303 7.116692 6.861001 6.310285 8.050217 0.987777 0.000000 2.872175 4.977232 0.965665 6.965287 6.673300 6.376422 5.634285 7.923894 7.173188 4.201424 4.680465 0.000000 3.015361 4.370084 1.550716 6.744355 6.326253 6.762411 6.118488 7.683323 7.619079 3.607462 4.129076 0.981733 0.000000 2.755644 4.876326 4.493779 4.052908 3.992646 3.667013 3.263078 4.988161 4.590274 3.968260 3.634563 3.575331 3.694567 0.000000 3.409530 5.234903 5.472465 3.501476 3.555838 3.293147 3.113873 4.375317 4.205484 4.387598 3.856696 4.557516 4.642549 0.984014 0.000000 4.172525 7.416197 4.842339 6.367910 6.668484 3.342296 2.382002 7.210751 3.772356 6.578563 6.508772 4.306546 5.054485 3.196179 3.554143 0.000000 5.631442 7.115330 4.966802 4.275477 4.282353 4.423205 4.200306 5.070354 5.177230 6.172433 6.000674 4.196167 4.164752 3.664806 4.140378 4.847157 0.000000 5.193779 7.096101 4.236669 4.989852 5.030014 4.347782 3.907344 5.837706 5.068345 6.145559 6.089152 3.528367 3.705384 3.495542 4.124596 4.124908 1.032150 0.000000 5.017302 6.168608 4.648830 3.944683 3.744015 4.728115 4.509769 4.796624 5.583310 5.238697 5.053533 3.806965 3.587672 3.177723 3.690215 5.002671 1.021388 1.621163 0.000000 6.583323 8.153658 6.968674 2.788147 3.371856 2.773538 3.140281 3.373757 3.408278 7.227010 6.738988 6.097698 6.164638 3.917919 3.779592 4.963122 2.554926 3.104839 2.945771 0.000000 6.345734 8.238565 6.955096 3.131000 3.811788 1.796334 2.233785 3.731843 2.444535 7.311329 6.822116 6.093649 6.288590 3.662088 3.437549 4.274692 3.076870 3.350260 3.465105 0.982353 0.000000 6.483401 7.712878 7.221872 1.809439 2.432674 3.112310 3.579630 2.425783 3.821748 6.824673 6.236478 6.301939 6.253288 3.783926 3.489746 5.387530 2.974039 3.644908 3.050182 0.981973 1.555616 0.000000 4.250834 7.255789 4.762704 5.573951 5.889504 2.736672 1.786123 6.423461 3.307794 6.361553 6.226394 4.105156 4.750718 2.712573 3.082370 0.965593 3.940489 3.284468 4.145908 4.026588 3.390721 4.484755 0.000000 3.481303 6.329914 4.455031 4.970419 5.176377 2.877634 2.098726 5.864270 3.643631 5.432096 5.252868 3.679058 4.190034 1.729686 2.176949 1.561950 3.696902 3.172537 3.664460 3.862010 3.328514 4.124742 0.990333 0.000000 5.903848 7.477698 5.709181 3.577155 3.790688 3.603955 3.557674 4.330002 4.335783 6.527912 6.217387 4.883441 4.913989 3.559118 3.806534 4.689784 1.032435 1.687484 1.630504 1.526049 2.094371 2.053461 3.730848 3.522575 0.000000 5.102859 6.574198 7.233287 2.805264 3.234361 2.838295 3.185945 3.415922 3.588093 5.814945 5.091833 6.312089 6.387021 2.751867 1.800246 4.519024 5.010883 5.203212 4.720492 3.640674 3.178424 3.154625 4.032892 3.403702 4.343036 0.000000 5.403165 7.259744 7.229120 3.131119 3.733038 1.882876 2.328338 3.728517 2.612055 6.448371 5.809600 6.331966 6.526384 2.921747 2.125131 3.995494 4.783394 4.894682 4.690982 3.202677 2.534092 2.948321 3.475048 3.051719 4.026120 0.976707 0.000000 5.548141 6.653239 7.446894 1.834659 2.323602 3.153627 3.620514 2.454602 3.925013 5.882962 5.108912 6.494576 6.455751 3.054438 2.207327 5.143184 4.673945 5.054899 4.352811 3.174766 2.949786 2.487426 4.519045 3.877602 3.964661 0.979005 1.539045 0.000000 4.047493 3.197356 6.552735 4.309646 3.680921 6.359862 6.333107 4.933265 7.260695 2.737068 1.753934 5.727595 5.287906 3.477780 3.243987 6.542677 5.961889 6.230298 5.076287 6.026547 6.082112 5.348898 6.164923 5.182455 5.895123 3.908192 4.776310 3.818488 0.000000 3.612824 3.660672 6.280955 4.008371 3.571010 5.519909 5.473101 4.703587 6.404459 3.065744 2.185643 5.423250 5.139129 2.738766 2.381775 5.697308 5.610828 5.795556 4.818136 5.499005 5.424816 4.883605 5.350750 4.380524 5.455224 3.082974 3.928284 3.161019 0.966493 0.000000 4.580259 3.727793 6.676831 3.625770 2.873866 6.215706 6.269436 4.226681 7.131163 3.185364 2.257656 5.809345 5.303225 3.556322 3.324800 6.729550 5.445509 5.857368 4.546371 5.485615 5.678302 4.748032 6.221729 5.262481 5.362947 3.863124 4.698902 3.534926 0.980573 1.537990 0.000000 4.168674 4.712444 4.515780 3.803560 3.293124 5.292994 5.085234 4.687423 6.234830 3.807232 3.565327 3.618816 3.134924 2.706064 3.202710 5.346880 2.561220 2.939646 1.551464 3.871838 4.282411 3.616428 4.625021 3.863975 2.938289 4.422574 4.701944 4.074304 3.693908 3.601774 3.189780 0.000000 3.440299 4.513197 4.322132 3.686215 3.315746 4.634159 4.367233 4.631098 5.591682 3.563292 3.263574 3.367208 3.080235 1.719582 2.269175 4.531564 2.793655 2.951262 1.945049 3.730956 3.917177 3.492046 3.866974 3.018512 2.979045 3.675901 3.954166 3.505975 3.299273 2.981016 2.994733 0.991986 0.000000 3.898761 4.169376 3.932061 4.742744 4.157699 6.090890 5.775559 5.610891 7.031736 3.299650 3.294360 3.119761 2.435734 3.147987 3.795720 5.674889 3.135004 3.329103 2.161203 4.791928 5.175470 4.591471 5.051949 4.290366 3.716966 5.201715 5.512705 4.937498 3.878690 3.912916 3.497529 0.983874 1.570830 0.000000 5.697096 5.038403 7.019255 2.738004 1.770555 6.131075 6.308574 3.259825 7.030243 4.404928 3.669995 6.123251 5.557227 4.093197 3.929785 7.160348 4.597924 5.281804 3.752809 4.623968 5.104556 3.833145 6.452426 5.602483 4.494169 4.252372 4.902469 3.563401 2.789166 3.105312 1.816746 2.697688 2.970037 3.242125 0.000000 5.126345 4.776186 6.116228 2.987911 2.146856 5.830089 5.882368 3.692715 6.759998 4.030749 3.452219 5.226392 4.654564 3.551284 3.606725 6.555343 3.779463 4.416903 2.866083 4.245477 4.747887 3.609602 5.829237 4.997582 3.828934 4.281007 4.811390 3.681500 2.975231 3.169668 2.125425 1.733713 2.162795 2.294930 0.987174 0.000000 6.429958 5.363773 7.538590 3.392357 2.417526 7.001664 7.195434 3.739673 7.887037 4.830814 4.162896 6.686991 6.026251 4.992077 4.883647 8.047794 5.096136 5.850308 4.252643 5.269179 5.854116 4.487689 7.320434 6.486311 5.075417 5.186965 5.826117 4.452997 3.442986 3.923967 2.481191 3.246236 3.718649 3.645229 0.965195 1.565789 0.000000 3.668248 3.395943 3.251969 6.412734 5.767481 7.498509 7.039170 7.272870 8.428460 2.729580 3.235819 2.762026 1.796607 4.181527 4.948673 6.392328 4.598934 4.534719 3.741548 6.480248 6.783828 6.327614 5.974864 5.235811 5.316445 6.547778 6.905126 6.427449 4.507690 4.686660 4.397361 2.733930 3.033793 1.763908 4.575163 3.756166 4.834594 0.000000 4.548423 3.749283 3.802875 7.035575 6.325616 8.369595 7.932280 7.848005 9.299181 3.274409 3.826951 3.485903 2.507119 5.119791 5.860195 7.312323 5.167263 5.171026 4.328177 7.159305 7.546191 6.993527 6.880293 6.167982 5.948613 7.404851 7.782328 7.217211 5.136906 5.441788 4.964150 3.391606 3.860438 2.418277 4.997488 4.222945 5.080469 0.964797 0.000000 3.237302 2.415036 3.704039 6.369893 5.684973 7.579723 7.148594 7.213821 8.523707 1.766293 2.361285 3.187516 2.329396 4.053708 4.726704 6.482196 5.175296 5.133161 4.257712 6.770335 7.004668 6.512684 6.134645 5.305396 5.764473 6.303728 6.771085 6.237922 3.819184 4.075559 3.861103 2.997999 3.105583 2.152004 4.392282 3.711454 4.694798 0.984509 1.567065 0.000000 4.734788 7.176756 3.305571 6.179650 6.231114 4.705409 3.986023 7.073031 5.340252 6.257643 6.374231 2.790993 3.341469 3.681033 4.468009 3.349206 2.555797 1.527385 2.920144 4.293495 4.248489 4.879203 2.763325 2.882741 3.083625 5.773880 5.404772 5.867574 6.770766 6.254443 6.599363 3.843223 3.619211 3.972127 6.373916 5.484317 7.004991 4.703066 5.393047 5.281353 0.000000 4.473615 7.218208 3.683855 5.970086 6.125185 3.953966 3.144671 6.862385 4.558846 6.293912 6.333278 3.109194 3.763157 3.248635 3.951359 2.395596 2.937459 1.990233 3.282431 4.089928 3.827401 4.679725 1.803755 2.085333 3.166698 5.180355 4.732427 5.402686 6.588262 5.956412 6.498067 4.083428 3.633562 4.334084 6.431762 5.618191 7.160911 5.144699 5.934009 5.574269 0.982072 0.000000 0.977013 3.874787 2.447129 6.690894 6.394959 6.113855 5.411019 7.637214 6.932570 3.148208 3.566491 1.911845 2.178926 2.839677 3.684197 3.976428 5.108528 4.573448 4.556088 6.378850 6.199831 6.390890 3.991997 3.318521 5.512240 5.463983 5.650623 5.834644 4.603839 4.206067 4.977578 3.891650 3.271245 3.527269 5.829956 5.124503 6.521219 3.208103 4.086492 3.027603 3.984649 3.852222 0.000000 4.007457 6.374698 2.360436 6.363320 6.280097 5.241666 4.498226 7.296053 5.955744 5.486869 5.713263 1.812090 2.400226 3.453707 4.360294 3.536495 2.937618 2.025289 2.975781 4.850026 4.834088 5.286939 3.085113 2.966087 3.587872 5.879036 5.653356 6.000942 6.325293 5.874783 6.226443 3.534675 3.304282 3.448006 6.165772 5.245036 6.778200 3.895266 4.600198 4.463540 0.983357 1.547481 3.173987 0.000000 0.978549 2.483528 3.719347 6.478034 6.041019 6.646325 6.107849 7.364005 7.516791 1.835894 2.245940 3.172208 3.002923 3.065494 3.653381 5.033221 5.797430 5.498133 5.046690 6.816507 6.692305 6.603751 4.998809 4.148737 6.113349 5.303347 5.744593 5.627993 3.471056 3.252667 4.025342 3.949585 3.354170 3.566675 5.228932 4.706575 5.880116 3.156831 3.974196 2.524987 5.238935 5.099752 1.542242 4.463341 0.000000 1.822778 4.207176 4.156755 4.857105 4.691177 4.466531 3.976885 5.774426 5.345451 3.349926 3.142471 3.312094 3.437129 0.982035 1.607600 3.379607 4.426211 4.155409 3.860613 4.897438 4.627327 4.745637 3.149443 2.190523 4.453362 3.366173 3.642993 3.777990 3.312528 2.608072 3.628820 3.149429 2.199435 3.324418 4.512845 3.989182 5.376895 3.951029 4.907635 3.666332 4.085034 3.675431 2.107552 3.653948 2.183937 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:-2.3771,-1.0297,2.0783;-4.4889,1.5303,1.115;-2.7815,-3.4142,-.3249;2.2937,2.6632,-.6833;1.3924,2.9356,-.968;3.6841,-.7355,1.304;3.0524,-1.4784,1.4266;2.8724,3.4176,-.8483;4.5441,-1.0482,1.6096;-3.6658,1.1176,.8266;-2.9573,1.7961,.942;-2.1861,-2.6552,-.2819;-2.6338,-1.9406,-.7847;.0599,-.2261,1.0739;.6248,.4711,1.4776;1.3313,-2.9392,2.1867;1.1569,-1.1259,-2.3051;.9264,-2.0016,-1.8098;.386,-.4964,-2.0755;3.1658,.0863,-1.2938;3.4108,-.2483,-.4033;2.8683,1.0095,-1.1406;1.5631,-2.4633,1.3791;.9645,-1.6751,1.3457;1.9923,-.6951,-1.8779;2.0426,1.5117,1.8623;2.7012,.7936,1.7951;2.1468,2.0036,1.0224;-1.5741,2.8409,1.2092;-.9411,2.2575,1.6486;-1.1658,3.0302,.3379;-.6881,.4275,-1.4433;-.4752,.2372,-.4933;-1.6182,.131,-1.5655;-.3428,3.098,-1.2803;-.5368,2.1539,-1.4934;-.6728,3.622,-2.0207;-3.2955,-.3941,-1.4158;-3.936,-.2706,-2.1267;-3.5752,.1871,-.672;.4423,-3.2224,-1.03;.8865,-3.1151,-.1607;-2.354,-1.6938,1.3621;-.5055,-3.0494,-.8334;-2.9357,-.3109,1.7194;-.7547,-.3436,1.6096; 0.3310180 0.2666515 0.2128615 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= 6.41D-05 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= 530 530 530 530 530 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67606869773 -1147.67606870 1 1.143722139473e+03 -5.708766666012e+03 1.908946922658e+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. PT17226.500S Tue Nov 5 14:29:01 2024 -19.17129 -19.13589 -19.13396 -19.13374 -19.13301 -19.13279 -19.13268 -19.13245 -19.13138 -19.12799 -19.12684 -19.12656 -19.12561 -19.11637 -19.11613 -1.07672 -1.03679 -1.03149 -1.03043 -1.02455 -1.02331 -1.02241 -1.01770 -1.01542 -1.00875 -1.00851 -1.00681 -1.00464 -0.99997 -0.99401 -0.57235 -0.56602 -0.55532 -0.55332 -0.55065 -0.54427 -0.54219 -0.54010 -0.53924 -0.53826 -0.53648 -0.53405 -0.52931 -0.52795 -0.52355 -0.52233 -0.45230 -0.44351 -0.44133 -0.43218 -0.42289 -0.41803 -0.41660 -0.40344 -0.40188 -0.40103 -0.39485 -0.39257 -0.38697 -0.37869 -0.37185 -0.33868 -0.33776 -0.33529 -0.33335 -0.33175 -0.33101 -0.33073 -0.32997 -0.32944 -0.32774 -0.32722 -0.32428 -0.32298 -0.31527 -0.00470 0.02258 0.02665 0.04063 0.05452 0.05968 0.06836 0.06991 0.07647 0.08259 0.09798 0.10762 0.10778 0.11263 0.11844 0.12036 0.12200 0.12784 0.13119 0.13863 0.14753 0.15026 0.15333 0.15951 0.16121 0.16931 0.17019 0.17324 0.17472 0.17994 0.18238 0.19040 0.19139 0.19537 0.20061 0.20898 0.20974 0.21297 0.21366 0.21609 0.22151 0.22694 0.23003 0.23306 0.23684 0.23887 0.24721 0.25013 0.25518 0.25736 0.25968 0.26331 0.26384 0.26789 0.27310 0.27350 0.27723 0.27885 0.28311 0.28397 0.28722 0.28846 0.28957 0.29276 0.29769 0.30307 0.30345 0.30592 0.31470 0.32045 0.33853 0.35060 0.35249 0.36593 0.37423 0.38092 0.38519 0.41186 0.42917 0.43564 0.44336 0.44703 0.46096 0.46515 0.46856 0.47648 0.48187 0.48665 0.49815 0.51291 0.52161 0.52502 0.52738 0.53508 0.53997 0.55229 0.55606 0.56025 0.56335 0.57993 0.58590 0.58883 0.59655 0.60619 0.60990 0.61557 0.62264 0.63371 0.63747 0.63922 0.64419 0.65311 0.65914 0.66758 0.67161 0.68294 0.69335 0.70386 0.70704 0.71041 0.74574 0.76983 0.91973 0.93003 0.93720 0.94670 0.95529 0.96409 0.98210 0.98447 0.99099 0.99951 1.00391 1.01565 1.01992 1.02641 1.02895 1.03527 1.04709 1.04855 1.04904 1.05481 1.06485 1.06680 1.06729 1.07556 1.07746 1.08370 1.08512 1.08775 1.08988 1.10162 1.10570 1.10842 1.11432 1.11975 1.13014 1.13264 1.13877 1.15072 1.15257 1.15495 1.16474 1.17519 1.20500 1.21453 1.21870 1.22963 1.24281 1.26156 1.27124 1.27263 1.27914 1.29108 1.30072 1.30409 1.31641 1.32377 1.32585 1.33485 1.34637 1.35803 1.36631 1.36967 1.37187 1.37954 1.38864 1.39480 1.40027 1.40445 1.41806 1.42348 1.43227 1.44117 1.45779 1.46406 1.47019 1.47496 1.47997 1.48371 1.49675 1.50354 1.52407 1.52568 1.53831 1.54360 1.55076 1.55962 1.56467 1.57563 1.58417 1.58682 1.59837 1.60800 1.61198 1.61820 1.63004 1.64438 1.65504 1.65722 1.67002 1.67737 1.68333 1.68385 1.70321 1.71378 1.72094 1.72818 1.74106 1.75200 1.76133 1.76585 1.78252 1.78842 1.79691 1.80825 1.81264 1.81635 1.83817 1.84786 1.86852 1.88829 1.95938 2.03017 2.03294 2.04160 2.04683 2.05111 2.05411 2.06123 2.11231 2.17291 2.18544 2.20807 2.22896 2.25539 2.26444 2.28067 2.30599 2.30733 2.33181 2.34275 2.34616 2.35467 2.37080 2.38170 2.38553 2.39885 2.41864 2.42397 2.43569 2.47286 2.48671 2.51069 2.54052 2.55322 2.56296 2.57331 2.57665 2.58484 2.59178 2.60653 2.66400 2.67017 2.68397 2.68958 2.69669 2.71515 2.72730 2.73733 2.74242 2.74849 2.76348 2.76926 2.78397 2.79485 2.81062 2.81773 2.83245 2.84666 2.85989 2.86869 2.91001 2.92250 2.96978 2.97195 3.05991 3.06804 3.08141 3.08269 3.09499 3.09675 3.10089 3.10325 3.11097 3.11207 3.11935 3.12067 3.12902 3.13418 3.13870 3.14643 3.15002 3.15331 3.15802 3.16354 3.16602 3.17663 3.18023 3.18613 3.19773 3.20609 3.21170 3.22413 3.28948 3.29417 3.30154 3.30319 3.30754 3.31455 3.31858 3.32290 3.32471 3.33147 3.33508 3.34382 3.35778 3.37273 3.38129 3.39305 3.51683 3.67383 3.69372 3.69640 3.70458 3.71378 3.72201 3.72503 3.72736 3.74043 3.74135 3.75238 3.77290 3.78429 3.81665 3.88298 3.90384 3.91108 3.91424 3.91909 3.92152 3.92888 3.93151 3.93691 3.94079 3.94294 3.94779 3.96639 3.96957 4.00219 4.03866 4.98417 5.00306 5.00790 5.01527 5.02051 5.02549 5.03124 5.05097 5.05984 5.07099 5.07133 5.09695 5.10827 5.21673 5.24883 5.38996 5.40010 5.40793 5.41209 5.42469 5.43644 5.45056 5.45456 5.46488 5.47974 5.49341 5.51288 5.52359 5.56821 5.64465 5.64593 5.65677 5.66397 5.66893 5.66979 5.68058 5.68639 5.69226 5.70181 5.71069 5.73953 5.74812 5.75521 5.76346 5.79514 49.87802 49.89469 49.90441 49.90693 49.90978 49.91430 49.92167 49.92302 49.93294 49.93654 49.95021 49.95422 49.96546 49.97076 50.00556 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 -0.720402 0.358053 0.353065 -0.766557 0.406951 -0.759924 0.393044 0.358034 0.361432 -0.759772 0.399311 -0.740942 0.411836 -0.780824 0.411071 0.333857 -0.660233 0.480323 0.465668 -0.722699 0.389052 0.380406 -0.737416 0.405168 0.483800 -0.726587 0.363883 0.376879 -0.658396 0.297352 0.390139 -0.824445 0.398620 0.479546 -0.752769 0.403943 0.348100 -0.774789 0.366213 0.404918 -0.711651 0.379619 0.350848 0.371044 0.379309 0.395918 1.00000 -5.0786 1.0527 -3.4985 6.2562 -47.0905 -78.1080 -100.0631 1.5284 24.0198 -24.4083 27.9967 -3.0208 -24.9759 1.5284 24.0198 -24.4083 -95.7924 31.1074 -30.2207 -2.3515 -1.2712 -0.7610 -18.4152 4.3865 -31.3936 -49.9505 -1970.2083 -2096.5127 -1327.6234 -123.8183 333.3379 269.3205 -370.8665 177.2102 -139.5045 -629.0577 -671.8814 -542.5494 -42.3677 61.2855 -91.6974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3OCONF8 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6760687 RMSD=2.575e-09 Dipole=-1.1226893,1.8812,-1.1220484 Quadrupole=11.4853142,15.6026279,-27.0879421,-9.972697,1.620423,-19.6070804 PG=C01 [X(H31O15)] 0 -2.594975224 0.4364393233 2.0330342038 0 -2.4142371478 3.8738586935 1.7279548305 0 -4.3030311331 -0.5737497935 -0.7394778584 0 3.5303586086 0.5600167841 -0.3219721296 0 3.0567147883 1.4070046258 -0.4827657504 0 2.1840900839 -3.204714441 0.8814141011 0 1.2125639703 -3.3507949286 0.9083017254 0 4.4728786856 0.7574351877 -0.3843083801 0 2.5986988275 -4.0577496096 1.0581061193 0 -2.0513277534 3.0850960251 1.3069098012 0 -1.0816676718 3.0885676736 1.4951941428 0 -3.3596069507 -0.4233876586 -0.5985859823 0 -3.1867404984 0.4868343143 -0.9232600452 0 -0.1718698345 -0.3980867095 1.0202663046 0 0.6824977032 -0.3409698251 1.5051137827 0 -1.0924249902 -3.4201878557 1.5050813859 0 0.2919103463 -1.1354816052 -2.5395029907 0 -0.493784626 -1.7136392783 -2.2022340907 0 0.1153985189 -0.2126171547 -2.1390058625 0 2.5227940845 -1.7727045142 -1.4695732633 0 2.4220781076 -2.346476505 -0.6785870257 0 2.899586698 -0.9344537982 -1.1236925665 0 -0.5478297615 -3.0743015831 0.7866463017 0 -0.4722079547 -2.0999053842 0.9466262636 0 1.1707325791 -1.4549680211 -2.1018706766 0 2.4024467121 -0.5937659756 1.9728281395 0 2.425066533 -1.5377032045 1.7229747631 0 2.8645351168 -0.1457523929 1.2351225644 0 0.6235263536 2.8839651074 1.8511919928 0 0.6801742279 1.9587599877 2.1248634709 0 1.1150915449 2.9171620915 1.0033799498 0 -0.1216157543 1.048100413 -1.266390987 0 -0.1551566294 0.5890789761 -0.3876358162 0 -1.0040644204 1.4699063372 -1.3730321409 0 1.8891751136 2.7299492866 -0.6295051531 0 1.1354689827 2.212326589 -1.0016690159 0 2.0408267639 3.4689834426 -1.2315285093 0 -2.6151263836 2.1672619006 -1.2011407725 0 -2.9620660194 2.8147193886 -1.8266517539 0 -2.4926599234 2.6332652928 -0.3425946714 0 -1.7171026306 -2.429071528 -1.6325365371 0 -1.3754941525 -2.8092253111 -0.793935149 0 -2.9658758569 0.0743818958 1.2048420685 0 -2.3250813948 -1.7148044695 -1.3372807071 0 -2.5122685536 1.3956876815 1.8582183227 0 -0.8961071432 -0.04718905 1.5830664758 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:-2.595,.4364,2.033;-2.4142,3.8739,1.728;-4.303,-.5737,-.7395;3.5304,.56,-.322;3.0567,1.407,-.4828;2.1841,-3.2047,.8814;1.2126,-3.3508,.9083;4.4729,.7574,-.3843;2.5987,-4.0578,1.0581;-2.0513,3.0851,1.3069;-1.0817,3.0886,1.4952;-3.3596,-.4234,-.5986;-3.1867,.4868,-.9233;-.1719,-.3981,1.0203;.6825,-.341,1.5051;-1.0924,-3.4202,1.5051;.2919,-1.1355,-2.5395;-.4938,-1.7136,-2.2022;.1154,-.2126,-2.139;2.5228,-1.7727,-1.4696;2.4221,-2.3465,-.6786;2.8996,-.9345,-1.1237;-.5478,-3.0743,.7866;-.4722,-2.0999,.9466;1.1707,-1.455,-2.1019;2.4024,-.5938,1.9728;2.4251,-1.5377,1.723;2.8645,-.1458,1.2351;.6235,2.884,1.8512;.6802,1.9588,2.1249;1.1151,2.9172,1.0034;-.1216,1.0481,-1.2664;-.1552,.5891,-.3876;-1.0041,1.4699,-1.373;1.8892,2.7299,-.6295;1.1355,2.2123,-1.0017;2.0408,3.469,-1.2315;-2.6151,2.1673,-1.2011;-2.9621,2.8147,-1.8267;-2.4927,2.6333,-.3426;-1.7171,-2.4291,-1.6325;-1.3755,-2.8092,-.7939;-2.9659,.0744,1.2048;-2.3251,-1.7148,-1.3373;-2.5123,1.3957,1.8582;-.8961,-.0472,1.5831; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF8/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 CONF8 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 1508.4594676931 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) -0.0531668502 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.455661 0.000000 3.409510 5.425586 0.000000 6.563615 7.107881 7.926016 0.000000 6.262016 6.395621 7.625952 0.983657 0.000000 6.117491 8.483363 7.185542 4.175378 4.887782 0.000000 5.486850 8.125339 6.391318 4.709585 5.288915 0.982815 0.000000 7.476707 7.848956 8.883400 0.964989 1.561139 4.747551 5.401671 0.000000 6.937036 9.406840 7.937471 4.908806 5.696280 0.964774 1.563201 5.364617 0.000000 2.799677 0.964950 4.758679 6.339125 5.666659 7.594836 7.227210 7.130462 8.526716 0.000000 3.100509 1.564161 5.365027 5.564751 4.885303 7.116692 6.861001 6.310285 8.050217 0.987777 0.000000 2.872175 4.977232 0.965665 6.965287 6.673300 6.376422 5.634285 7.923894 7.173188 4.201424 4.680465 0.000000 3.015361 4.370084 1.550716 6.744355 6.326253 6.762411 6.118488 7.683323 7.619079 3.607462 4.129076 0.981733 0.000000 2.755644 4.876326 4.493779 4.052908 3.992646 3.667013 3.263078 4.988161 4.590274 3.968260 3.634563 3.575331 3.694567 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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:-2.3771,-1.0297,2.0783;-4.4889,1.5303,1.115;-2.7815,-3.4142,-.3249;2.2937,2.6632,-.6833;1.3924,2.9356,-.968;3.6841,-.7355,1.304;3.0524,-1.4784,1.4266;2.8724,3.4176,-.8483;4.5441,-1.0482,1.6096;-3.6658,1.1176,.8266;-2.9573,1.7961,.942;-2.1861,-2.6552,-.2819;-2.6338,-1.9406,-.7847;.0599,-.2261,1.0739;.6248,.4711,1.4776;1.3313,-2.9392,2.1867;1.1569,-1.1259,-2.3051;.9264,-2.0016,-1.8098;.386,-.4964,-2.0755;3.1658,.0863,-1.2938;3.4108,-.2483,-.4033;2.8683,1.0095,-1.1406;1.5631,-2.4633,1.3791;.9645,-1.6751,1.3457;1.9923,-.6951,-1.8779;2.0426,1.5117,1.8623;2.7012,.7936,1.7951;2.1468,2.0036,1.0224;-1.5741,2.8409,1.2092;-.9411,2.2575,1.6486;-1.1658,3.0302,.3379;-.6881,.4275,-1.4433;-.4752,.2372,-.4933;-1.6182,.131,-1.5655;-.3428,3.098,-1.2803;-.5368,2.1539,-1.4934;-.6728,3.622,-2.0207;-3.2955,-.3941,-1.4158;-3.936,-.2706,-2.1267;-3.5752,.1871,-.672;.4423,-3.2224,-1.03;.8865,-3.1151,-.1607;-2.354,-1.6938,1.3621;-.5055,-3.0494,-.8334;-2.9357,-.3109,1.7194;-.7547,-.3436,1.6096; 0.3310180 0.2666515 0.2128615 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= 3.52D-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= 944 944 944 944 944 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68807386131 -1147.71586464438 -0.027790783067 -1147.71596421590 -0.000099571523 -1147.71598205417 -0.000017838272 -1147.71599098324 -0.000008929062 -1147.71599105960 -0.000000076361 -1147.71599108954 -0.000000029946 -1147.71599108973 -0.000000000190 -1147.71599108996 -0.000000000225 -1147.71599109 9 1.143618832766e+03 -5.709050628529e+03 1.909294269491e+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. PT4645.900S Tue Nov 5 14:38:45 2024 -19.17095 -19.13572 -19.13369 -19.13355 -19.13282 -19.13254 -19.13248 -19.13219 -19.13125 -19.12782 -19.12680 -19.12651 -19.12519 -19.11638 -19.11608 -1.07580 -1.03598 -1.03065 -1.02962 -1.02375 -1.02246 -1.02155 -1.01679 -1.01456 -1.00785 -1.00753 -1.00589 -1.00374 -0.99896 -0.99299 -0.57135 -0.56518 -0.55440 -0.55233 -0.54975 -0.54326 -0.54109 -0.53913 -0.53838 -0.53732 -0.53557 -0.53316 -0.52830 -0.52698 -0.52258 -0.52127 -0.45237 -0.44346 -0.44136 -0.43221 -0.42299 -0.41823 -0.41663 -0.40354 -0.40199 -0.40119 -0.39500 -0.39258 -0.38703 -0.37877 -0.37201 -0.33888 -0.33802 -0.33550 -0.33364 -0.33200 -0.33125 -0.33091 -0.33015 -0.32968 -0.32791 -0.32738 -0.32439 -0.32331 -0.31555 -0.00566 0.02098 0.02508 0.03924 0.05261 0.05810 0.06659 0.06846 0.07468 0.08125 0.09674 0.10652 0.10659 0.11175 0.11692 0.11875 0.12074 0.12674 0.12963 0.13702 0.14580 0.14833 0.15073 0.15750 0.15835 0.16686 0.16774 0.17041 0.17273 0.17711 0.18036 0.18727 0.18848 0.19144 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0.87898 0.88221 0.88677 0.89412 0.89759 0.90162 0.91078 0.91434 0.91638 0.91740 0.91909 0.92517 0.93008 0.93843 0.94445 0.94634 0.95038 0.95302 0.96451 0.96871 0.97303 0.97710 0.97953 0.98791 0.99110 0.99398 1.00205 1.00673 1.00984 1.01069 1.01566 1.02282 1.02511 1.03379 1.03822 1.04342 1.04605 1.05420 1.05794 1.06668 1.06876 1.07573 1.07649 1.08334 1.08611 1.09104 1.09429 1.09998 1.10371 1.10729 1.10983 1.11642 1.12091 1.12786 1.13376 1.13594 1.14607 1.15115 1.15394 1.16362 1.16477 1.16936 1.17281 1.18326 1.18513 1.20216 1.20477 1.20996 1.21382 1.21992 1.22927 1.23014 1.23719 1.24196 1.25400 1.25760 1.26120 1.26584 1.27360 1.28009 1.29239 1.29715 1.30451 1.30674 1.31628 1.32082 1.32608 1.32965 1.33401 1.34495 1.34733 1.35505 1.35960 1.36481 1.36966 1.37325 1.38333 1.39051 1.39698 1.41077 1.41390 1.41784 1.43268 1.44032 1.44355 1.45201 1.45622 1.46358 1.48108 1.48305 1.48866 1.50050 1.51137 1.51473 1.52330 1.53217 1.53516 1.54655 1.54959 1.55626 1.55875 1.55977 1.57163 1.57669 1.57889 1.58499 1.59423 1.60407 1.60759 1.61605 1.62518 1.63421 1.64669 1.65128 1.66031 1.67389 1.68060 1.69407 1.70121 1.71669 1.72341 1.73147 1.74362 1.75778 1.75980 1.77774 1.77918 1.78378 1.80275 1.82305 1.84027 1.85517 1.86872 1.87608 1.89759 1.90803 1.92605 1.93479 1.95497 1.96602 1.97788 1.99378 2.00827 2.02933 2.04886 2.07898 2.08606 2.10892 2.11244 2.13555 2.14600 2.15706 2.17582 2.21406 2.23269 2.24212 2.25506 2.26284 2.27569 2.28466 2.28844 2.29074 2.30633 2.34351 2.35768 2.36595 2.36762 2.39635 2.41249 2.42167 2.44107 2.71248 2.74066 2.74742 2.75072 2.75793 2.76333 2.77616 2.78187 2.78946 2.79159 2.80128 2.81113 2.81740 2.82263 2.83067 2.84626 2.85930 2.87702 2.88875 2.90075 2.90994 2.93806 2.95279 2.96509 2.97514 3.00898 3.03709 3.05840 3.07508 3.09588 3.12009 3.12957 3.14492 3.14759 3.16101 3.17457 3.18384 3.19305 3.20282 3.21177 3.21810 3.23499 3.24531 3.25727 3.26695 3.27046 3.28096 3.29529 3.30095 3.30549 3.31429 3.31882 3.33025 3.34006 3.34793 3.35677 3.36313 3.36535 3.36954 3.38049 3.38542 3.39446 3.39953 3.40318 3.40980 3.41375 3.41935 3.42763 3.43278 3.43398 3.44209 3.44905 3.45460 3.45691 3.45991 3.47191 3.48357 3.48722 3.49247 3.50404 3.50648 3.51114 3.51841 3.52451 3.52882 3.53527 3.53672 3.54296 3.54765 3.55706 3.55958 3.56826 3.57084 3.57863 3.58561 3.59393 3.59626 3.60914 3.61949 3.62427 3.63359 3.64713 3.66559 3.70566 3.72533 3.75407 3.78860 3.82203 3.83567 3.83933 3.86570 3.87384 3.87793 3.88779 3.90038 3.90643 3.95000 3.96797 3.98742 4.00024 4.01390 4.02243 4.02667 4.04209 4.04926 4.05169 4.06433 4.07984 4.09225 4.10420 4.10505 4.12866 4.13534 4.14374 4.15682 4.16424 4.16889 4.17175 4.17931 4.20174 4.21185 4.21766 4.22312 4.23572 4.24628 4.25259 4.27085 4.27880 4.28485 4.29297 4.29912 4.30110 4.33238 4.34140 4.34677 4.36193 4.36876 4.37432 4.38559 4.39185 4.40637 4.42508 4.43025 4.44607 4.45169 4.47020 4.47565 4.57067 4.63514 4.64226 4.64430 4.64875 4.65205 4.65772 4.67173 4.67385 4.70877 4.71463 4.73063 4.76500 4.78137 4.78273 4.80809 4.82971 4.83784 4.84367 4.84747 4.85978 4.87370 4.89296 4.90076 4.91304 4.91862 4.92453 4.92885 4.93766 4.95387 4.96818 4.98201 5.03620 5.03915 5.05129 5.05946 5.06466 5.09040 5.12591 5.13851 5.14569 5.15157 5.16321 5.16870 5.17873 5.18344 5.18724 5.19208 5.20049 5.21402 5.21904 5.22762 5.23753 5.25730 5.25853 5.26238 5.26656 5.27666 5.28262 5.28551 5.28985 5.29250 5.29707 5.30655 5.31872 5.32574 5.33608 5.33712 5.34860 5.35199 5.35958 5.36709 5.37395 5.38398 5.38624 5.38935 5.39400 5.40206 5.40381 5.40561 5.41330 5.41717 5.42710 5.43152 5.43543 5.43890 5.44313 5.45534 5.45949 5.46573 5.46979 5.48102 5.48379 5.49410 5.49570 5.50296 5.51325 5.52108 5.53395 5.54716 5.55235 5.55445 5.56220 5.56313 5.56844 5.57145 5.57489 5.58010 5.58679 5.59182 5.59543 5.60170 5.60650 5.61449 5.61495 5.61773 5.62726 5.62921 5.63754 5.64254 5.65590 5.66227 5.67346 5.69391 5.70240 5.71296 5.72781 5.73647 5.74045 5.75611 5.75919 5.77449 5.78184 5.78755 5.79482 5.79756 5.80270 5.82723 5.83934 5.85075 5.85618 5.87080 5.90349 5.90684 5.92356 5.93435 5.95205 5.95542 5.99928 6.01999 6.04663 6.72347 6.78584 6.93529 6.94789 6.95671 6.95887 6.96669 6.97416 6.98293 6.99198 6.99465 6.99682 7.00636 7.01254 7.01833 7.02249 7.02921 7.03766 7.04979 7.05248 7.05711 7.07037 7.07971 7.09090 7.10409 7.10475 7.11894 7.12983 7.15298 7.16725 7.22867 14.36635 14.36966 14.37020 14.37292 14.37663 14.38022 14.38627 14.38764 14.39007 14.39443 14.39945 14.40077 14.40733 14.40998 14.41185 14.41615 14.41971 14.42636 14.42683 14.42948 14.43349 14.43820 14.44483 14.44654 14.45057 14.45447 14.45955 14.46498 14.46838 14.47264 14.47685 14.48186 14.48800 14.49083 14.50241 14.50561 14.50836 14.50959 14.51987 14.52548 14.53509 14.53930 14.54640 14.55506 14.57220 14.66750 14.67387 14.67505 14.67709 14.68210 14.68544 14.69014 14.69830 14.70104 14.70822 14.71360 14.72076 14.73184 14.78844 14.83643 14.90128 15.03110 15.04476 15.05214 15.05395 15.05849 15.05973 15.06332 15.06617 15.06676 15.06876 15.07635 15.08268 15.08866 15.09323 50.01710 50.02549 50.02722 50.03389 50.03806 50.03873 50.05326 50.05855 50.06596 50.07321 50.08441 50.09097 50.10669 50.11889 50.15608 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 -0.811057 0.311872 0.310738 -0.747164 0.445236 -0.726876 0.432361 0.310379 0.318078 -0.759001 0.459155 -0.737661 0.434390 -0.825901 0.446589 0.288434 -0.883076 0.592943 0.615304 -0.857034 0.428244 0.433492 -0.839912 0.546185 0.612041 -0.803079 0.371340 0.408732 -0.702904 0.291686 0.418210 -1.043369 0.572567 0.483783 -0.793634 0.489783 0.302375 -0.759830 0.314613 0.439680 -0.845921 0.427800 0.395904 0.429962 0.401351 0.403193 1.00000 -4.8578 0.9747 -3.5098 6.0718 -47.0468 -76.8642 -98.4813 1.1334 23.1347 -23.5028 27.0839 -2.7334 -24.3505 1.1334 23.1347 -23.5028 -92.0185 30.2496 -29.7721 -2.0499 -1.1245 -1.1560 -17.9378 3.7133 -30.9013 -48.8565 -1969.2118 -2070.7864 -1309.7910 -125.4144 323.8826 259.3822 -360.4603 170.1139 -133.5175 -627.8661 -664.4647 -536.1912 -39.9414 57.9765 -90.3082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF8 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7159911 RMSD=3.127e-09 Dipole=-1.0777411,1.8023763,-1.1386276 Quadrupole=10.9184679,15.3678211,-26.286289,-9.6166152,1.5669941,-18.7737247 PG=C01 [X(H31O15)] 0 -2.594975224 0.4364393233 2.0330342038 0 -2.4142371478 3.8738586935 1.7279548305 0 -4.3030311331 -0.5737497935 -0.7394778584 0 3.5303586086 0.5600167841 -0.3219721296 0 3.0567147883 1.4070046258 -0.4827657504 0 2.1840900839 -3.204714441 0.8814141011 0 1.2125639703 -3.3507949286 0.9083017254 0 4.4728786856 0.7574351877 -0.3843083801 0 2.5986988275 -4.0577496096 1.0581061193 0 -2.0513277534 3.0850960251 1.3069098012 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