Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF185 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1532,.1812,1.4816;-2.0785,.6302,4.0359;2.4685,-.6428,-2.0883;4.441,-.6575,1.0149;3.8098,.08,1.2081;3.2848,-1.856,-1.0465;3.9815,-2.2933,-1.547;5.2355,-.2221,.6905;3.7452,-1.4126,-.2846;-2.061,.4188,3.0974;-2.4243,1.2061,2.6286;1.9745,-.0073,-2.6447;1.9928,.8325,-2.1447;-.5659,2.3143,-.1284;-.3588,1.53,.4261;-1.1362,1.9702,-.8565;-.6225,-1.9621,.0161;-.6233,-1.6093,-.8999;.0985,-2.6325,.0338;1.4883,-3.6763,-.068;2.1614,-3.0513,-.4153;1.2912,-4.2556,-.8105;-3.0883,-1.5648,1.3279;-2.2594,-1.7995,.8712;-2.7989,-1.0031,2.0672;2.6832,1.3047,1.4701;2.5909,1.7393,.6041;1.8234,.8559,1.5875;-2.1758,1.2973,-2.0783;-2.883,.9652,-1.4952;-1.6345,.5114,-2.2924;-4.0497,.4811,-.1624;-4.9902,.3525,-.3187;-3.7452,-.3121,.3408;-2.994,2.4367,1.5335;-3.4892,1.8346,.9447;-2.1732,2.6022,1.041;-.5186,-.858,-2.4701;-.6784,-1.4485,-3.2136;.4219,-.5414,-2.5678;1.97,2.2988,-1.0922;1.0303,2.3997,-.8113;-.0762,-.6191,.9531;2.2225,3.1467,-1.4709;-.5359,.2417,2.1731; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372137/Gau-204008.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372137/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF185/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF185 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 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 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 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 3 3 4 4 4 5 6 6 6 10 10 10 11 12 12 13 14 14 14 16 17 17 17 17 18 19 20 20 23 23 23 26 26 27 29 29 30 31 32 32 32 35 35 38 38 41 41 15 28 43 45 10 6 12 5 8 9 26 7 9 21 11 25 45 35 13 40 41 15 16 42 29 18 19 24 43 38 20 21 22 24 25 34 27 28 41 30 31 32 38 33 34 36 36 37 39 40 42 44 1.7876 1.8043 0.9862 0.9781 0.9621 1.7954 0.9785 0.9899 0.9623 1.6563 1.6845 0.9629 0.9945 1.7576 0.9857 1.9046 1.7921 1.743 0.9776 1.6438 1.805 0.9825 0.9867 1.7382 1.7397 0.9816 0.9846 1.854 1.7263 1.7438 1.7411 0.9819 0.9621 0.975 0.9725 1.7249 0.9734 0.977 1.891 0.9749 0.978 1.8363 1.7755 0.9621 0.9874 1.8362 0.9769 0.9714 0.9628 0.9971 0.986 0.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 28 28 43 5 5 8 3 3 3 7 7 9 2 2 2 11 11 25 3 3 13 15 15 16 18 18 18 19 19 24 19 19 21 24 24 25 10 5 5 27 26 16 16 30 30 30 30 33 33 34 11 11 36 18 18 18 31 31 39 13 13 13 27 27 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 25 26 26 26 27 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 28 43 45 43 45 45 8 9 9 7 9 21 9 21 21 11 25 45 25 45 45 13 40 40 16 42 42 19 24 43 24 43 43 21 22 22 25 34 34 23 27 28 28 41 30 31 31 33 34 36 34 36 36 36 37 37 31 39 40 39 40 40 27 42 44 42 44 44 91.0123 103.2541 99.7307 123.3859 125.9819 105.3722 104.7847 102.9977 106.7734 109.5277 110.7204 112.169 105.4077 109.8926 108.9017 106.362 133.2001 122.7092 101.314 98.4659 88.6785 104.9308 103.8417 105.8331 105.0641 93.8602 104.9479 105.1953 113.4646 103.1277 134.2609 106.7483 87.7526 100.738 104.0381 104.5234 104.0133 103.3254 97.4075 163.2641 104.4611 105.8637 103.2141 164.0196 98.3415 97.6876 104.9889 122.579 112.6868 92.8272 106.0717 119.6634 101.0002 96.273 99.3602 103.1703 101.799 114.9108 106.3582 116.4841 110.9568 106.0003 106.1779 105.1501 118.8749 95.0297 121.8387 105.7794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 6 4 4 10 12 1 14 17 17 6 17 1 29 29 23 32 12 14 1 1 6 4 4 10 12 1 14 17 17 6 17 1 29 29 23 32 12 14 1 1 3 5 9 11 13 15 16 18 19 21 24 28 30 31 34 36 40 42 43 45 3 5 9 11 13 15 16 18 19 21 24 28 30 31 34 36 40 42 43 45 12 26 6 35 41 14 29 38 20 20 23 26 32 38 32 35 38 41 17 10 12 26 6 35 41 14 29 38 20 20 23 26 32 38 32 35 38 41 17 10 1 3 1 3 4 3 3 4 3 1 14 3 1 1 3 1 1 19 3 24 1 3 1 3 4 3 3 4 3 1 14 3 1 1 3 1 1 19 3 24 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.1958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.0676 177.2855 171.0599 177.0333 179.2855 180.1923 175.3084 172.5632 176.9867 171.1318 172.8679 172.1359 172.0538 177.6289 166.5068 177.0445 170.7309 182.876 171.7175 182.7895 179.0994 180.3479 174.4354 184.3297 185.2957 176.813 183.3113 180.1908 177.9222 181.4784 170.7491 173.8346 182.3259 186.7329 179.4663 180.1884 185.7895 184.4516 191.3847 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 15 15 15 28 28 28 43 43 43 28 28 43 43 45 45 15 15 15 28 28 28 45 45 45 15 15 43 43 45 45 5 5 5 8 8 8 8 8 9 9 7 7 9 9 21 21 3 3 7 7 9 9 2 2 25 25 45 45 2 11 45 3 3 3 13 13 13 3 3 3 40 40 40 15 15 42 42 15 15 15 16 16 16 18 18 24 24 43 43 18 18 19 19 43 43 19 19 19 24 24 24 43 43 43 24 34 24 24 24 25 25 25 5 28 26 26 26 16 16 16 31 31 31 16 16 16 30 30 30 30 30 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 26 26 27 27 27 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 6 6 6 6 6 6 26 26 26 26 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 25 25 25 38 38 38 38 38 38 41 41 41 41 41 41 29 29 29 29 41 41 41 41 41 41 20 20 20 20 20 20 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 25 25 32 32 32 32 32 32 27 27 41 41 41 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 2 11 25 2 11 25 2 11 25 16 42 16 42 16 42 18 19 24 18 19 24 18 19 24 5 27 5 27 5 27 3 7 21 3 7 21 27 28 27 28 13 40 13 40 13 40 19 22 19 22 19 22 36 37 36 37 36 37 23 23 23 18 31 39 18 31 39 27 42 44 27 42 44 30 31 30 31 13 27 44 13 27 44 21 22 21 22 21 22 25 34 25 34 25 34 31 39 40 31 39 40 31 39 40 10 10 30 33 36 30 33 36 41 41 13 42 44 33 34 36 33 34 36 18 39 40 18 39 40 11 37 11 37 11 37 -118.0907 -3.1524 97.8767 -24.0012 90.9371 -168.0338 137.7567 -107.305 -6.2759 138.5882 32.2944 14.1621 -92.1316 -94.9044 158.8018 25.1943 136.2769 -88.0189 -74.5318 36.5508 172.255 128.1423 -120.7751 14.9292 -134.4197 -27.1096 -30.3821 76.928 125.2816 -127.4083 34.916 153.944 -87.8063 -75.0974 43.9306 162.1803 58.5784 166.6756 -52.5024 55.5948 -127.4466 122.2395 -10.887 -121.2009 110.5822 0.2684 -31.6326 75.4315 -153.6976 -46.6336 90.6016 -162.3343 -138.643 117.565 4.0793 -99.7127 93.1834 -10.6086 171.1123 45.522 -52.8479 29.3588 138.324 -93.3994 -80.3953 28.5698 156.8465 -11.2804 -110.5081 131.018 96.7547 -2.473 -120.9469 59.7681 -46.479 157.8775 51.6304 70.7292 -35.7436 -160.2294 -34.9392 -141.412 94.1022 52.8226 -54.4744 -158.7795 93.9234 -54.3259 -161.623 -118.5777 -19.1795 92.9267 -167.675 -16.3828 83.0154 -170.1062 62.2302 -54.626 32.3794 -95.2841 147.8596 -59.6231 172.7133 55.8571 62.6887 -43.0944 -4.5743 134.8305 -100.3595 101.086 -119.5091 5.3009 101.9193 -8.6002 -64.6957 42.6843 154.7696 154.1138 -74.7537 26.9749 -107.3039 23.8286 125.5572 63.6065 -170.2156 -47.8465 -35.6934 90.4846 -147.1463 -115.7445 -16.22 112.8411 -147.6344 -2.692 96.8326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 525 A 510 A 780 525 1443.0080038460 45 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= 510 RedAO= T EigKep= 1.22D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00069 0.00248 0.00269 0.00286 0.00306 0.00352 0.00380 0.00436 0.00471 0.00522 0.00580 0.00639 0.00723 0.00769 0.00876 0.00991 0.01029 0.01140 0.01203 0.01363 0.01481 0.01595 0.01688 0.01770 0.01895 0.02120 0.02255 0.02391 0.02659 0.02786 0.02907 0.03039 0.03396 0.03428 0.03623 0.03662 0.03752 0.03844 0.03903 0.03970 0.04071 0.04147 0.04264 0.04348 0.04480 0.04536 0.04687 0.04723 0.04795 0.04864 0.04991 0.05051 0.05084 0.05157 0.05335 0.05417 0.05506 0.05517 0.05635 0.05641 0.05751 0.05852 0.05907 0.05978 0.06065 0.06106 0.06200 0.06259 0.06332 0.06371 0.06407 0.06564 0.06664 0.06693 0.06808 0.06877 0.06899 0.07032 0.07147 0.07332 0.07434 0.07449 0.07610 0.07713 0.07853 0.08060 0.08122 0.08286 0.08529 0.08737 0.08818 0.09015 0.09396 0.09920 0.10478 0.11509 0.12749 0.14763 0.39019 0.39704 0.41631 0.42773 0.43854 0.44215 0.45723 0.46684 0.47273 0.47952 0.48230 0.48486 0.49028 0.49134 0.49269 0.49902 0.50331 0.50468 0.50754 0.51312 0.52174 0.52521 0.54370 0.54861 0.54928 0.54983 0.55026 0.55031 0.55077 0.58410 -1.24532045e-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 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.40084 3.39499 1.86107 1.84868 1.82280 3.43773 1.85247 1.87046 1.82391 3.25890 3.26143 1.82472 1.87131 3.36645 1.86369 3.50874 3.44534 3.36798 1.85144 3.22536 3.43144 1.86006 1.86482 3.33414 3.33619 1.85595 1.85894 3.41996 3.34059 3.36555 3.35286 1.85917 1.82370 1.85106 1.84672 3.31023 1.84752 1.85233 3.50537 1.84986 1.85165 3.44307 3.39524 1.82343 1.86841 3.48922 1.85013 1.84587 1.82349 1.87558 1.86579 1.82345 1.52331 1.78611 1.75040 2.10909 2.26706 1.84776 1.83571 1.78671 1.92843 1.93206 1.85987 1.98732 1.84659 1.95288 1.87613 1.86757 2.27964 2.23800 1.79744 1.74419 1.43885 1.84976 1.83396 1.88706 1.83013 1.64806 1.81724 1.84550 2.06250 1.86343 2.28948 1.84616 1.42986 1.77199 1.93169 1.83723 1.82845 1.81250 1.70936 2.91879 1.86424 1.91528 1.80606 2.88953 1.74153 1.74325 1.84525 2.12905 1.92675 1.56467 1.85779 2.18141 1.76472 1.69374 1.74248 1.80810 1.67645 2.04791 1.81056 2.09499 1.95823 1.85645 1.72446 1.87414 2.10761 1.66544 2.17253 1.85771 3.14892 3.10354 3.03137 2.91854 3.16736 3.15489 3.17670 3.07119 3.04822 3.02883 3.02300 3.04424 3.03909 3.02325 3.05629 2.91116 3.06141 2.93320 3.15793 3.02605 3.22381 3.11724 3.13801 3.01590 3.20169 3.16218 3.08131 3.20940 3.08969 3.13477 3.12450 3.02093 3.01880 3.22105 3.28464 3.14117 3.15025 3.25191 3.19945 3.35241 -2.11582 -0.02299 1.76049 -0.55887 1.53396 -2.96574 2.36330 -1.82705 -0.04357 2.34624 0.49594 0.23477 -1.61552 -1.66758 2.76531 0.42669 2.39136 -1.61402 -1.20502 0.75965 3.03746 2.23847 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0.00003 0.00001 0.00014 3.40075 3.39528 1.86109 1.84869 1.82280 3.43768 1.85248 1.87044 1.82391 3.25896 3.26151 1.82471 1.87129 3.36681 1.86369 3.50868 3.44511 3.36799 1.85142 3.22541 3.43151 1.86006 1.86481 3.33462 3.33619 1.85592 1.85891 3.42019 3.34062 3.36564 3.35313 1.85913 1.82370 1.85105 1.84674 3.31023 1.84753 1.85231 3.50519 1.84986 1.85163 3.44301 3.39539 1.82343 1.86841 3.48928 1.85011 1.84585 1.82350 1.87558 1.86573 1.82345 1.52333 1.78608 1.75063 2.10918 2.26690 1.84775 1.83569 1.78683 1.92872 1.93212 1.85967 1.98721 1.84660 1.95278 1.87647 1.86757 2.27886 2.23896 1.79684 1.74435 1.43912 1.84979 1.83403 1.88696 1.83009 1.64820 1.81720 1.84557 2.06201 1.86334 2.28976 1.84629 1.43009 1.77188 1.93160 1.83722 1.82836 1.81257 1.70901 2.91954 1.86419 1.91521 1.80613 2.88969 1.74158 1.74334 1.84528 2.12936 1.92658 1.56472 1.85778 2.18111 1.76479 1.69370 1.74262 1.80811 1.67657 2.04794 1.81074 2.09494 1.95808 1.85638 1.72435 1.87421 2.10819 1.66517 2.17213 1.85769 3.14904 3.10345 3.03137 2.91854 3.16737 3.15482 3.17668 3.07088 3.04824 3.02891 3.02293 3.04421 3.03915 3.02314 3.05635 2.91112 3.06138 2.93303 3.15801 3.02582 3.22383 3.11726 3.13799 3.01626 3.20146 3.16237 3.08116 3.20941 3.08989 3.13480 3.12477 3.02078 3.01879 3.22099 3.28483 3.14113 3.15039 3.25164 3.19924 3.35275 -2.11647 -0.02288 1.76000 -0.55948 1.53411 -2.96619 2.36268 -1.82691 -0.04402 2.34618 0.49591 0.23464 -1.61563 -1.66778 2.76513 0.42660 2.39137 -1.61365 -1.20522 0.75955 3.03772 2.23864 -2.07977 0.19840 -2.38826 -0.44042 -0.62384 1.32400 2.16824 -2.16711 0.59881 2.67224 -1.50280 -1.34183 0.73160 2.83974 1.05918 2.99753 -0.95317 0.98518 -2.25973 2.03004 -0.24603 -2.23944 1.82466 -0.16876 -0.32538 1.68321 -2.54483 -0.53623 1.70589 -2.56870 -2.28680 2.17807 0.17822 -1.64010 1.62194 -0.19638 2.72031 0.51608 -1.20354 0.57937 2.34428 -1.58856 -1.37597 0.38893 2.73928 -0.18940 -1.90542 2.25770 1.75696 0.04093 -2.07913 1.05494 -0.82589 2.78063 0.89980 1.18643 -0.53614 -2.76490 -0.65124 -2.37381 1.68061 0.79897 -1.13647 -2.73679 1.61096 -1.14441 -3.07985 -2.01883 -0.26214 1.58789 -2.93859 -0.20370 1.55299 -2.96718 1.06513 -0.97501 0.50838 -1.74249 2.50055 -1.02770 3.00461 0.96447 1.31738 -0.54411 -0.14020 2.25203 -1.73710 1.71723 -2.17373 0.12033 1.90361 -0.11739 -1.22002 0.67475 2.66762 2.76246 -1.27763 0.47757 -1.74262 0.50047 2.25567 1.13149 -2.93106 -0.72896 -0.64427 1.57637 -2.50472 -2.04928 -0.30108 1.94801 -2.58698 -0.12428 1.62391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001556 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.057401e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 3 3 4 4 4 5 6 6 6 10 10 10 11 12 12 13 14 14 14 16 17 17 17 17 18 19 20 20 23 23 23 26 26 27 29 29 30 31 32 32 32 35 35 38 38 41 41 15 28 43 45 10 6 12 5 8 9 26 7 9 21 11 25 45 35 13 40 41 15 16 42 29 18 19 24 43 38 20 21 22 24 25 34 27 28 41 30 31 32 38 33 34 36 36 37 39 40 42 44 1.7996 1.7965 0.9848 0.9783 0.9646 1.8192 0.9803 0.9898 0.9652 1.7245 1.7259 0.9656 0.9903 1.7814 0.9862 1.8567 1.8232 1.7823 0.9797 1.7068 1.8158 0.9843 0.9868 1.7644 1.7654 0.9821 0.9837 1.8098 1.7678 1.781 1.7743 0.9838 0.9651 0.9795 0.9772 1.7517 0.9777 0.9802 1.855 0.9789 0.9798 1.822 1.7967 0.9649 0.9887 1.8464 0.979 0.9768 0.965 0.9925 0.9873 0.9649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 28 28 43 5 5 8 3 3 3 7 7 9 2 2 2 11 11 25 3 3 13 15 15 16 18 18 18 19 19 24 19 19 21 24 24 25 10 5 5 27 26 16 16 30 30 30 30 33 33 34 11 11 36 18 18 18 31 31 39 13 13 13 27 27 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 25 26 26 26 27 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 28 43 45 43 45 45 8 9 9 7 9 21 9 21 21 11 25 45 25 45 45 13 40 40 16 42 42 19 24 43 24 43 43 21 22 22 25 34 34 23 27 28 28 41 30 31 31 33 34 36 34 36 36 36 37 37 31 39 40 39 40 40 27 42 44 42 44 44 87.2794 102.3363 100.2905 120.8422 129.893 105.869 105.1782 102.3707 110.4912 110.6988 106.5626 113.8649 105.8019 111.8916 107.4941 107.0041 130.6138 128.2279 102.9855 99.9347 82.4399 105.9834 105.0784 108.1204 104.8586 94.4269 104.1203 105.7396 118.1728 106.7669 131.1774 105.7772 81.9251 101.5273 110.6775 105.2657 104.7623 103.8487 97.9392 167.2341 106.8133 109.7372 103.4794 165.5576 99.7825 99.8808 105.7251 121.9858 110.3948 89.6488 106.4435 124.9854 101.111 97.0441 99.8368 103.5968 96.0535 117.3363 103.7376 120.034 112.1986 106.367 98.804 107.3804 120.757 95.4225 124.4767 106.4388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 6 4 4 10 12 1 14 17 17 6 17 1 29 29 23 32 12 14 1 1 6 4 4 10 12 1 14 17 17 6 17 1 29 29 23 32 12 14 1 3 5 9 11 13 15 16 18 19 21 24 28 30 31 34 36 40 42 43 45 3 5 9 11 13 15 16 18 19 21 24 28 30 31 34 36 40 42 43 12 26 6 35 41 14 29 38 20 20 23 26 32 38 32 35 38 41 17 10 12 26 6 35 41 14 29 38 20 20 23 26 32 38 32 35 38 41 17 1 3 1 3 4 3 3 4 3 1 14 3 1 1 3 1 1 19 3 24 1 3 1 3 4 3 3 4 3 1 14 3 1 1 3 1 1 19 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.4198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.8196 173.6845 167.2199 181.4766 180.7616 182.0114 175.966 174.6503 173.5393 173.2054 174.4223 174.127 173.2197 175.1126 166.7972 175.4061 168.0599 180.936 173.38 184.7107 178.6047 179.7949 172.7985 183.4435 181.1797 176.546 183.8854 177.0263 179.6091 179.0204 173.0866 172.9647 184.5527 188.1958 179.9755 180.4962 186.3207 183.3151 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 15 15 15 28 28 28 43 43 43 28 28 43 43 45 45 15 15 15 28 28 28 45 45 45 15 15 43 43 45 45 5 5 5 8 8 8 8 8 9 9 7 7 9 9 21 21 3 3 7 7 9 9 2 2 25 25 45 45 2 11 45 3 3 3 13 13 13 3 3 3 40 40 40 15 15 42 42 15 15 15 16 16 16 18 18 24 24 43 43 18 18 19 19 43 43 19 19 19 24 24 24 43 43 43 24 34 24 24 24 25 25 25 5 28 26 26 26 16 16 16 31 31 31 16 16 16 30 30 30 30 30 33 33 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 26 26 27 27 27 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 6 6 6 6 6 6 26 26 26 26 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 25 25 25 38 38 38 38 38 38 41 41 41 41 41 41 29 29 29 29 41 41 41 41 41 41 20 20 20 20 20 20 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 25 25 32 32 32 32 32 32 27 27 41 41 41 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 2 11 25 2 11 25 2 11 25 16 42 16 42 16 42 18 19 24 18 19 24 18 19 24 5 27 5 27 5 27 3 7 21 3 7 21 27 28 27 28 13 40 13 40 13 40 19 22 19 22 19 22 36 37 36 37 36 37 23 23 23 18 31 39 18 31 39 27 42 44 27 42 44 30 31 30 31 13 27 44 13 27 44 21 22 21 22 21 22 25 34 25 34 25 34 31 39 40 31 39 40 31 39 40 10 10 30 33 36 30 33 36 41 41 13 42 44 33 34 36 33 34 36 18 39 40 18 39 40 11 37 11 37 11 -121.2277 -1.3173 100.8688 -32.0208 87.8896 -169.9242 135.4071 -104.6825 -2.4964 134.4295 28.4154 13.4515 -92.5626 -95.5451 158.4407 24.4476 137.0148 -92.4765 -69.0423 43.5249 174.0336 128.2547 -119.178 11.3307 -136.8338 -25.2264 -35.7377 75.8696 124.2497 -124.143 34.3032 153.1048 -86.1135 -76.8791 41.9225 162.7041 60.6749 171.7338 -54.6046 56.4543 -129.4711 116.3134 -14.0898 -128.3053 104.5366 -9.6789 -18.627 96.465 -145.7973 -30.7053 97.7604 -147.1476 -131.1066 124.7133 10.2147 -93.9654 92.9186 -11.2615 155.8688 29.4918 -69.0193 33.2011 134.3136 -91.009 -78.8311 22.2813 156.9588 -10.8445 -109.1818 129.3749 100.6671 2.3297 -119.1136 60.4398 -47.3209 159.3085 51.5477 67.9945 -30.7098 -158.4393 -37.2967 -136.001 96.2695 45.7554 -65.1436 -156.7926 92.3085 -65.5924 -176.4913 -115.6795 -15.0056 90.9534 -168.3727 -11.6795 88.9944 -170.01 61.0305 -55.8609 29.1178 -99.8416 143.2669 -58.8888 172.1517 55.2602 75.5466 -31.1123 -8.0326 129.0121 -99.5263 98.4013 -124.5541 6.9075 109.0669 -6.7317 -69.9129 38.6495 152.8551 158.3013 -73.1851 27.3749 -99.8288 28.6848 129.2448 64.8234 -167.9489 -41.7611 -36.9167 90.3111 -143.5011 -117.4248 -17.2684 111.6189 -148.2246 -7.1211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0481713856 PCM SMD-Coulomb. 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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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2482,-.3489,-1.4797;-3.0995,-.3579,-3.5254;2.9531,.0713,1.492;4.2411,-.7298,-1.8001;3.3989,-1.2468,-1.7437;3.8748,1.0168,.2407;4.7306,1.2987,.5878;4.9416,-1.3668,-1.613;4.0769,.3872,-.4965;-2.7674,-.1448,-2.6452;-3.2256,-.7451,-2.0109;2.43,-.3675,2.1954;2.117,-1.2128,1.8113;-1.158,-2.0507,.5267;-.8357,-1.4375,-.1726;-1.4354,-1.4637,1.2698;-.0776,2.0344,-.1152;.0332,1.8,.8321;.7672,2.4598,-.3854;2.3707,3.0567,-.8552;2.9586,2.3778,-.4536;2.5777,3.8779,-.3924;-2.6877,2.1925,-1.0728;-1.759,2.2077,-.7616;-2.7182,1.4701,-1.7302;1.9006,-2.0914,-1.6011;1.8508,-2.4262,-.6839;1.1561,-1.4559,-1.653;-2.0118,-.3609,2.5222;-2.7006,.118,2.0179;-1.2473,.2498,2.5734;-3.966,.788,.8911;-4.747,1.2514,1.2173;-3.5493,1.381,.2185;-3.7963,-1.61,-.5609;-3.9911,-.8189,-.018;-2.9421,-1.926,-.208;.2665,1.2146,2.4978;.4534,1.8739,3.1772;1.074,.641,2.4351;1.4279,-2.7329,1.096;.4567,-2.5934,.9865;-.1573,.5125,-1.0111;1.5332,-3.5809,1.5441;-1.0588,-.274,-2.0223; 0.3581605 0.2025907 0.1963593 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 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= 510 RedAO= T EigKep= 1.46D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 1.78065572e+00 1.15918415e+00 1.28951964e+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 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.001992336 0.001107128 0.000020672 -0.000063827 0.000132267 0.002698433 0.001810627 -0.001864614 0.001603243 0.000522818 -0.001872027 0.001699603 -0.001204607 0.001284727 0.000662634 -0.001926602 0.000110382 -0.000329869 0.001745941 -0.001501914 -0.001722006 0.003200498 0.000979300 -0.000617803 -0.000162174 -0.000318951 -0.000243158 0.000012411 -0.002547542 -0.000792320 -0.000980577 0.001624206 -0.000096934 0.000209020 0.000199672 -0.002372373 0.000434821 0.002734267 0.001434981 -0.000817390 0.002024395 0.000467780 0.001091837 -0.001120388 0.001295472 -0.000185741 0.000194126 0.000023465 -0.002380764 -0.000550059 0.002211723 0.000203971 0.000611911 -0.001755607 -0.000024090 0.000032775 -0.000055710 -0.000733089 -0.000966093 0.003037716 0.002103434 0.001934224 -0.000836450 -0.000617106 -0.002821249 -0.002210383 -0.002196274 -0.001142352 -0.000416899 0.003580502 -0.001269359 -0.001743463 0.001417284 0.002231971 0.002823325 0.002182625 0.000570953 0.002537276 -0.000603482 0.001856318 -0.003258871 -0.003746043 -0.001110297 0.000059779 -0.000538439 0.002802528 -0.001576122 -0.002568241 -0.000706407 0.002099855 0.001743357 -0.002433227 -0.000772585 0.001498940 0.002499938 -0.000821278 -0.002861882 -0.000250630 -0.000818805 0.000065940 -0.001434667 0.000759698 -0.000804601 0.001491760 0.002121722 -0.001779570 -0.001932893 -0.001993995 0.003283486 0.000771400 -0.002165365 -0.001058421 0.000507934 -0.000025060 -0.000734488 -0.001431040 -0.001777771 -0.000423108 -0.000098352 -0.000188980 0.001927580 -0.001919814 0.000342218 -0.002235655 0.000310663 0.000917491 -0.000409015 -0.000772017 0.000106351 0.001187236 0.002309743 -0.001258288 -0.001159480 -0.000258696 0.000926657 0.003746043 0.001580644 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22950017475 -1147.22950125503 -0.000001080287 -1147.22950125590 -0.000000000865 -1147.22950126776 -0.000000011865 -1147.22950126830 -0.000000000541 -1147.22950126832 -0.000000000015 -1147.22950127 6 1.143318668884e+03 -5.580787750047e+03 1.856137141995e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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) PT41739.300S Thu Jul 18 19:37:04 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.848523 0.358744 0.386837 -0.781849 0.449817 -0.774292 0.326149 0.318867 0.470037 -0.795691 0.417283 -0.771055 0.398104 -0.845571 0.414985 0.418916 -0.907492 0.426049 0.469840 -0.731669 0.419648 0.307190 -0.712711 0.381214 0.358547 -0.728684 0.348865 0.387751 -0.776168 0.383285 0.395759 -0.773071 0.346714 0.410653 -0.731575 0.379048 0.363841 -0.776841 0.336327 0.434315 -0.767698 0.423711 0.430903 0.341209 0.418285 -0.00000 -19.12965 -19.12900 -19.12860 -19.12774 -19.12764 -19.12350 -19.12202 -19.11703 -19.11680 -19.11606 -19.11515 -19.11486 -19.11359 -19.11347 -19.11132 -1.02889 -1.02512 -1.02112 -1.02016 -1.01700 -1.01332 -1.01174 -1.00878 -1.00454 -1.00040 -0.99970 -0.99421 -0.99410 -0.99088 -0.98609 -0.54519 -0.54119 -0.54012 -0.53896 -0.53814 -0.53284 -0.52909 -0.52840 -0.52808 -0.52733 -0.52696 -0.52568 -0.52336 -0.52111 -0.51859 -0.44885 -0.43641 -0.42966 -0.42889 -0.41572 -0.41210 -0.40485 -0.40005 -0.39924 -0.39040 -0.38829 -0.38327 -0.37528 -0.37305 -0.36207 -0.33148 -0.32931 -0.32822 -0.32717 -0.32567 -0.32235 -0.32205 -0.32067 -0.32027 -0.31932 -0.31741 -0.31654 -0.31650 -0.31432 -0.31323 -0.00115 0.02255 0.03687 0.03957 0.05360 0.06479 0.06565 0.07338 0.08833 0.09243 0.09553 0.10008 0.10988 0.11322 0.11627 0.11965 0.12317 0.12987 0.13835 0.13951 0.14388 0.14587 0.14803 0.15147 0.15667 0.16465 0.16788 0.17494 0.18143 0.18245 0.18823 0.19067 0.19376 0.19741 0.19895 0.20336 0.21055 0.21541 0.21593 0.22228 0.22293 0.22794 0.23233 0.23337 0.24169 0.24680 0.24837 0.25097 0.25508 0.25967 0.26278 0.26543 0.26632 0.27139 0.27355 0.27835 0.27967 0.28116 0.28914 0.29198 0.29298 0.29523 0.29759 0.29896 0.30337 0.30471 0.30733 0.30988 0.31308 0.32086 0.32681 0.32890 0.33087 0.34465 0.35463 0.37457 0.39523 0.41603 0.42896 0.44150 0.44836 0.45849 0.47038 0.47497 0.47849 0.49000 0.49412 0.50142 0.51283 0.51794 0.52306 0.53138 0.53908 0.54460 0.54571 0.56066 0.56376 0.57485 0.57866 0.58233 0.58405 0.59538 0.60260 0.61742 0.62066 0.62745 0.63062 0.63258 0.64137 0.65579 0.65759 0.65925 0.67118 0.68027 0.68877 0.69017 0.69593 0.71083 0.72366 0.73172 0.94424 0.95184 0.95985 0.96999 0.97811 0.98440 0.98784 0.99181 0.99384 1.00148 1.01143 1.01404 1.02199 1.02769 1.03033 1.03601 1.04035 1.05026 1.05312 1.05867 1.06401 1.06469 1.06680 1.07625 1.08142 1.08483 1.09207 1.09661 1.10231 1.11057 1.11217 1.11844 1.12352 1.12445 1.12973 1.13668 1.14046 1.14511 1.15380 1.16625 1.16756 1.17398 1.19149 1.19750 1.21136 1.23977 1.24948 1.26047 1.27682 1.28537 1.28983 1.29523 1.30147 1.30326 1.30984 1.31301 1.31906 1.33267 1.33456 1.33611 1.34523 1.35423 1.37090 1.37315 1.37566 1.38388 1.38744 1.39994 1.40469 1.40922 1.42084 1.42673 1.44248 1.44564 1.44966 1.46075 1.46478 1.47703 1.47854 1.49273 1.50710 1.51051 1.52137 1.53332 1.53523 1.53984 1.55898 1.56319 1.58394 1.58775 1.59283 1.60350 1.60840 1.62257 1.63504 1.64026 1.64216 1.64790 1.66438 1.67012 1.67826 1.68966 1.70101 1.71268 1.72411 1.73177 1.74305 1.75679 1.76417 1.77043 1.78062 1.78433 1.79723 1.80602 1.81383 1.82391 1.83377 1.83565 1.86119 1.87307 2.02009 2.03376 2.03877 2.04644 2.05118 2.05458 2.06100 2.16847 2.21598 2.23174 2.26395 2.26884 2.27995 2.29491 2.31122 2.31738 2.33289 2.34734 2.35335 2.37013 2.38284 2.39766 2.40582 2.41128 2.42387 2.43949 2.45179 2.47294 2.49210 2.51060 2.52864 2.55840 2.57119 2.58356 2.60301 2.61259 2.62548 2.68577 2.69292 2.70062 2.70414 2.71860 2.72352 2.73267 2.74211 2.75003 2.76011 2.77116 2.78074 2.79251 2.80726 2.81964 2.82199 2.83935 2.85139 2.86021 2.86915 2.89033 2.89691 2.91719 3.07223 3.07721 3.07979 3.08555 3.08834 3.09122 3.09575 3.09967 3.10574 3.10701 3.11379 3.11653 3.11929 3.12597 3.13071 3.13250 3.14068 3.14282 3.14842 3.15187 3.15869 3.16235 3.16630 3.17011 3.17458 3.17643 3.19017 3.20443 3.21051 3.22188 3.29579 3.30057 3.30653 3.31276 3.31519 3.32015 3.32134 3.32647 3.33588 3.34596 3.35458 3.36710 3.37487 3.38228 3.41520 3.69016 3.69297 3.70124 3.70902 3.71381 3.72304 3.73174 3.73189 3.73648 3.74578 3.75905 3.76663 3.78815 3.79993 3.84402 3.90221 3.91532 3.92095 3.92590 3.92918 3.93089 3.94060 3.94282 3.94663 3.95352 3.95921 3.96552 3.96634 3.98751 4.00512 4.99759 5.01111 5.01294 5.02676 5.02909 5.03330 5.04130 5.04404 5.05283 5.05774 5.06286 5.08775 5.10029 5.12018 5.21310 5.37672 5.39225 5.39951 5.41417 5.42890 5.43899 5.44628 5.45877 5.46747 5.47680 5.48865 5.49897 5.51279 5.54436 5.58365 5.65645 5.65853 5.66974 5.67107 5.67831 5.68096 5.68261 5.68716 5.70844 5.71574 5.74570 5.76782 5.78088 5.79550 5.81933 49.87962 49.89170 49.90377 49.91592 49.92239 49.92360 49.92620 49.93126 49.93866 49.94543 49.95030 49.95406 49.96634 49.97092 49.99626 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.824527 0.367985 0.378071 -0.771996 0.441172 -0.745849 0.327691 0.320137 0.446514 -0.786734 0.402828 -0.772836 0.406815 -0.832122 0.411217 0.409083 -0.882310 0.416368 0.463083 -0.747394 0.415190 0.319509 -0.737052 0.391364 0.370318 -0.757905 0.362704 0.394874 -0.778634 0.385223 0.395291 -0.770429 0.352933 0.403717 -0.739834 0.374691 0.373610 -0.763906 0.342169 0.416655 -0.773718 0.423631 0.416335 0.346974 0.409092 -0.00000 1.95213745e+00 1.28633014e+00 1.34807928e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9618 3.2695 3.4265 6.8593 -78.8887 -97.8701 -110.6895 -3.8676 17.2783 12.6465 16.9274 -2.0540 -14.8734 -3.8676 17.2783 12.6465 140.9964 8.0902 -33.4278 97.9313 59.6338 25.4350 -60.1486 19.2962 77.6524 -11.5564 -3129.3394 -1540.0572 -1554.3839 -252.6839 -0.9890 64.2094 -9.5035 286.3641 124.8911 -948.1826 -1037.7027 -549.3312 174.3882 45.5739 12.2700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2295013 4.305E-9 1.458E-5 9.2243886,-6.037277,-3.1871116,2.5595645,-12.6650449,13.0532276 C01 [X(H30O15)] 1.2441759 -1.5342383 -1.8387341 0.000002768 -0.000006484 0.000005691 -0.000008887 0.000011375 0.000008867 0.000000551 -0.000005908 0.000001766 0.000009248 0.000007370 0.000001389 0.000001820 0.000006016 -0.000009647 -0.000015844 -0.000005827 0.000008444 0.000006224 -0.000000078 -0.000007985 0.000005717 0.000005529 -0.000008790 -0.000004594 -0.000002726 -0.000023269 0.000049115 -0.000034273 0.000007657 -0.000011049 0.000017804 -0.000010521 0.000004246 -0.000008083 -0.000017903 -0.000016772 0.000012091 0.000015204 0.000002059 -0.000004900 0.000025428 -0.000022708 0.000011743 -0.000006684 -0.000015429 -0.000015329 -0.000015408 -0.000010527 0.000004747 0.000038539 -0.000010936 0.000011121 -0.000006225 0.000025449 -0.000011206 0.000004756 -0.000023925 0.000006371 0.000022052 0.000009222 0.000007868 -0.000010323 0.000008780 -0.000006391 -0.000002418 0.000011712 -0.000026254 0.000004251 0.000002941 -0.000002985 -0.000001663 -0.000014660 0.000057899 0.000007742 0.000008821 -0.000015396 0.000002678 -0.000027029 0.000029869 -0.000025579 0.000015619 0.000011344 -0.000003449 -0.000002742 0.000009007 -0.000012550 -0.000003180 -0.000007843 0.000020798 0.000002732 -0.000005427 0.000011185 0.000003810 0.000001139 -0.000014463 -0.000007149 -0.000002779 0.000016119 0.000002564 -0.000012098 0.000023137 -0.000004798 0.000001152 0.000019024 -0.000002025 -0.000001806 0.000004104 0.000016388 0.000005919 -0.000012817 -0.000006717 -0.000025398 0.000012817 0.000000850 -0.000007982 -0.000002917 -0.000014452 0.000001807 -0.000006484 0.000024508 -0.000027401 -0.000027065 0.000014375 0.000003294 -0.000018925 0.000009032 -0.000013053 -0.000016081 -0.000011530 0.000013136 -0.000001654 -0.000003593 0.000013026 0.000001171 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1125,.1757,1.5295;-2.2345,.6256,4.0993;2.5172,-.6152,-2.0549;4.5077,-.7045,.9731;3.8545,.02,1.141;3.3184,-1.9534,-1.1187;3.986,-2.3953,-1.6585;5.3219,-.2556,.7142;3.8135,-1.522,-.3774;-2.1287,.4707,3.1531;-2.4913,1.2618,2.6891;2.0352,.0503,-2.5896;2.0489,.8783,-2.0661;-.5828,2.3472,-.0675;-.3414,1.5699,.486;-1.1374,1.9773,-.7951;-.6435,-1.9263,-.0769;-.6277,-1.5862,-.9982;.074,-2.5975,-.0279;1.4899,-3.6642,.0448;2.1747,-3.1123,-.396;1.3703,-4.4291,-.5314;-2.9915,-1.5313,1.3672;-2.172,-1.7444,.8749;-2.7021,-.9375,2.0874;2.6636,1.2439,1.391;2.5623,1.7176,.5418;1.7861,.829,1.5273;-2.2076,1.275,-2.0108;-2.9125,.9242,-1.4292;-1.6726,.4986,-2.2774;-4.1135,.4487,-.1442;-5.038,.2658,-.3513;-3.7816,-.3303,.3662;-3.0179,2.4608,1.4802;-3.5207,1.8437,.9101;-2.1793,2.5891,.996;-.5131,-.8334,-2.6081;-.6405,-1.4054,-3.3748;.4249,-.5119,-2.6518;1.9586,2.3972,-1.0751;1.0206,2.5056,-.7864;-.1291,-.5956,.9669;2.2298,3.2455,-1.4465;-.5836,.2359,2.2142; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF185 water EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1125,.1757,1.5295;-2.2345,.6256,4.0993;2.5172,-.6152,-2.0549;4.5077,-.7045,.9731;3.8545,.02,1.141;3.3184,-1.9534,-1.1187;3.986,-2.3953,-1.6585;5.3219,-.2556,.7142;3.8135,-1.522,-.3774;-2.1287,.4707,3.1531;-2.4913,1.2618,2.6891;2.0352,.0503,-2.5896;2.0489,.8783,-2.0661;-.5828,2.3472,-.0675;-.3414,1.5699,.486;-1.1374,1.9773,-.7951;-.6435,-1.9263,-.0769;-.6277,-1.5862,-.9982;.074,-2.5975,-.0279;1.4899,-3.6642,.0448;2.1747,-3.1123,-.396;1.3703,-4.4291,-.5314;-2.9915,-1.5313,1.3672;-2.172,-1.7444,.8749;-2.7021,-.9375,2.0874;2.6636,1.2439,1.391;2.5623,1.7176,.5418;1.7861,.829,1.5273;-2.2076,1.275,-2.0108;-2.9125,.9242,-1.4292;-1.6726,.4986,-2.2774;-4.1135,.4487,-.1442;-5.038,.2658,-.3513;-3.7816,-.3303,.3662;-3.0179,2.4608,1.4802;-3.5207,1.8437,.9101;-2.1793,2.5891,.996;-.5131,-.8335,-2.6081;-.6405,-1.4054,-3.3748;.4249,-.5119,-2.6518;1.9586,2.3972,-1.0751;1.0206,2.5056,-.7864;-.1291,-.5956,.9669;2.2298,3.2455,-1.4465;-.5836,.2359,2.2142; Optimization 15-agua/ CONF185 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 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 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 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF185/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 1 2 3 3 4 4 4 5 6 6 6 10 10 10 11 12 12 13 14 14 14 16 17 17 17 17 18 19 20 20 23 23 23 26 26 27 29 29 30 31 32 32 32 35 35 38 38 41 41 15 28 43 45 10 6 12 5 8 9 26 7 9 21 11 25 45 35 13 40 41 15 16 42 29 18 19 24 43 38 20 21 22 24 25 34 27 28 41 30 31 32 38 33 34 36 36 37 39 40 42 44 1.7996 1.7965 0.9848 0.9783 0.9646 1.8192 0.9803 0.9898 0.9652 1.7245 1.7259 0.9656 0.9903 1.7814 0.9862 1.8567 1.8232 1.7823 0.9797 1.7068 1.8158 0.9843 0.9868 1.7644 1.7654 0.9821 0.9837 1.8098 1.7678 1.781 1.7743 0.9838 0.9651 0.9795 0.9772 1.7517 0.9777 0.9802 1.855 0.9789 0.9798 1.822 1.7967 0.9649 0.9887 1.8464 0.979 0.9768 0.965 0.9925 0.9873 0.9649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 28 28 43 5 5 8 3 3 3 7 7 9 2 2 2 11 11 25 3 3 13 15 15 16 18 18 18 19 19 24 19 19 21 24 24 25 10 5 5 27 26 16 16 30 30 30 30 33 33 34 11 11 36 18 18 18 31 31 39 13 13 13 27 27 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 25 26 26 26 27 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 28 43 45 43 45 45 8 9 9 7 9 21 9 21 21 11 25 45 25 45 45 13 40 40 16 42 42 19 24 43 24 43 43 21 22 22 25 34 34 23 27 28 28 41 30 31 31 33 34 36 34 36 36 36 37 37 31 39 40 39 40 40 27 42 44 42 44 44 87.2794 102.3363 100.2905 120.8422 129.893 105.869 105.1782 102.3707 110.4912 110.6988 106.5626 113.8649 105.8019 111.8916 107.4941 107.0041 130.6138 128.2279 102.9855 99.9347 82.4399 105.9834 105.0784 108.1204 104.8586 94.4269 104.1203 105.7396 118.1728 106.7669 131.1774 105.7772 81.9251 101.5273 110.6775 105.2657 104.7623 103.8487 97.9392 167.2341 106.8133 109.7372 103.4794 165.5576 99.7825 99.8808 105.7251 121.9858 110.3948 89.6488 106.4435 124.9854 101.111 97.0441 99.8368 103.5968 96.0535 117.3363 103.7376 120.034 112.1986 106.367 98.804 107.3804 120.757 95.4225 124.4767 106.4388 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 6 4 4 10 12 1 14 17 17 6 17 1 29 29 23 32 12 14 1 1 6 4 4 10 12 1 14 17 17 6 17 1 29 29 23 32 12 14 1 1 3 5 9 11 13 15 16 18 19 21 24 28 30 31 34 36 40 42 43 45 3 5 9 11 13 15 16 18 19 21 24 28 30 31 34 36 40 42 43 45 12 26 6 35 41 14 29 38 20 20 23 26 32 38 32 35 38 41 17 10 12 26 6 35 41 14 29 38 20 20 23 26 32 38 32 35 38 41 17 10 1 3 1 3 4 3 3 4 3 1 14 3 1 1 3 1 1 19 3 24 1 3 1 3 4 3 3 4 3 1 14 3 1 1 3 1 1 19 3 24 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.4198 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.8196 173.6845 167.2199 181.4766 180.7616 182.0114 175.966 174.6503 173.5393 173.2054 174.4223 174.127 173.2197 175.1126 166.7972 175.4061 168.0599 180.936 173.38 184.7107 178.6047 179.7949 172.7985 183.4435 181.1797 176.546 183.8854 177.0263 179.6091 179.0204 173.0866 172.9647 184.5527 188.1958 179.9755 180.4962 186.3207 183.3151 192.079 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 15 15 15 28 28 28 43 43 43 28 28 43 43 45 45 15 15 15 28 28 28 45 45 45 15 15 43 43 45 45 5 5 5 8 8 8 8 8 9 9 7 7 9 9 21 21 3 3 7 7 9 9 2 2 25 25 45 45 2 11 45 3 3 3 13 13 13 3 3 3 40 40 40 15 15 42 42 15 15 15 16 16 16 18 18 24 24 43 43 18 18 19 19 43 43 19 19 19 24 24 24 43 43 43 24 34 24 24 24 25 25 25 5 28 26 26 26 16 16 16 31 31 31 16 16 16 30 30 30 30 30 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 26 26 27 27 27 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 6 6 6 6 6 6 26 26 26 26 12 12 12 12 12 12 20 20 20 20 20 20 35 35 35 35 35 35 25 25 25 38 38 38 38 38 38 41 41 41 41 41 41 29 29 29 29 41 41 41 41 41 41 20 20 20 20 20 20 23 23 23 23 23 23 38 38 38 38 38 38 38 38 38 25 25 32 32 32 32 32 32 27 27 41 41 41 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 2 11 25 2 11 25 2 11 25 16 42 16 42 16 42 18 19 24 18 19 24 18 19 24 5 27 5 27 5 27 3 7 21 3 7 21 27 28 27 28 13 40 13 40 13 40 19 22 19 22 19 22 36 37 36 37 36 37 23 23 23 18 31 39 18 31 39 27 42 44 27 42 44 30 31 30 31 13 27 44 13 27 44 21 22 21 22 21 22 25 34 25 34 25 34 31 39 40 31 39 40 31 39 40 10 10 30 33 36 30 33 36 41 41 13 42 44 33 34 36 33 34 36 18 39 40 18 39 40 11 37 11 37 11 37 -121.2277 -1.3173 100.8688 -32.0208 87.8896 -169.9242 135.4071 -104.6825 -2.4964 134.4295 28.4154 13.4515 -92.5626 -95.5451 158.4407 24.4476 137.0148 -92.4765 -69.0423 43.5249 174.0336 128.2547 -119.178 11.3307 -136.8338 -25.2264 -35.7377 75.8696 124.2497 -124.143 34.3032 153.1048 -86.1135 -76.8791 41.9225 162.7041 60.6749 171.7338 -54.6046 56.4543 -129.4711 116.3134 -14.0898 -128.3053 104.5366 -9.6789 -18.627 96.465 -145.7973 -30.7053 97.7604 -147.1476 -131.1066 124.7133 10.2147 -93.9654 92.9186 -11.2615 155.8688 29.4918 -69.0193 33.2011 134.3136 -91.009 -78.8311 22.2813 156.9588 -10.8445 -109.1818 129.3749 100.6671 2.3297 -119.1136 60.4398 -47.3209 159.3085 51.5477 67.9945 -30.7098 -158.4393 -37.2967 -136.001 96.2695 45.7554 -65.1436 -156.7926 92.3085 -65.5924 -176.4913 -115.6795 -15.0056 90.9534 -168.3727 -11.6795 88.9944 -170.01 61.0305 -55.8609 29.1178 -99.8416 143.2669 -58.8888 172.1517 55.2602 75.5466 -31.1123 -8.0326 129.0121 -99.5263 98.4013 -124.5541 6.9075 109.0669 -6.7317 -69.9129 38.6495 152.8551 158.3013 -73.1851 27.3749 -99.8288 28.6848 129.2448 64.8234 -167.9489 -41.7611 -36.9167 90.3111 -143.5011 -117.4248 -17.2684 111.6189 -148.2246 -7.1211 93.0353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00022 0.00023 0.00029 0.00048 0.00056 0.00080 0.00093 0.00101 0.00120 0.00123 0.00135 0.00158 0.00183 0.00194 0.00209 0.00239 0.00242 0.00270 0.00306 0.00326 0.00344 0.00369 0.00402 0.00439 0.00444 0.00486 0.00493 0.00523 0.00550 0.00570 0.00586 0.00624 0.00657 0.00685 0.00695 0.00727 0.00776 0.00798 0.00821 0.00837 0.00865 0.00872 0.00921 0.00959 0.00962 0.00980 0.01008 0.01032 0.01041 0.01076 0.01102 0.01113 0.01142 0.01153 0.01166 0.01223 0.01265 0.01306 0.01322 0.01334 0.01355 0.01378 0.01409 0.01432 0.01480 0.01491 0.01555 0.01571 0.01587 0.01615 0.01649 0.01664 0.01691 0.01737 0.01801 0.01837 0.01862 0.01878 0.01991 0.02079 0.02111 0.02167 0.03084 0.03661 0.03767 0.03929 0.04064 0.04367 0.04387 0.04516 0.04571 0.04628 0.04882 0.05190 0.05346 0.05446 0.05587 0.05918 0.07315 0.32813 0.34003 0.35950 0.37390 0.38221 0.39059 0.41369 0.41708 0.42399 0.43126 0.43349 0.43596 0.44130 0.44217 0.44597 0.45170 0.45667 0.45798 0.45970 0.46177 0.46697 0.46964 0.48172 0.52520 0.52643 0.52691 0.52747 0.52751 0.52757 0.52882 Angle between quadratic step and forces= 70.92 degrees. 1 2 3 0.00197422 0.00001440 0.00000000 0.00001917 0.00000416 0.00000416 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 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.40084 3.39499 1.86107 1.84868 1.82280 3.43773 1.85247 1.87046 1.82391 3.25890 3.26143 1.82472 1.87131 3.36645 1.86369 3.50874 3.44534 3.36798 1.85144 3.22536 3.43144 1.86006 1.86482 3.33414 3.33619 1.85595 1.85894 3.41996 3.34059 3.36555 3.35286 1.85917 1.82370 1.85106 1.84672 3.31023 1.84752 1.85233 3.50537 1.84986 1.85165 3.44307 3.39524 1.82343 1.86841 3.48922 1.85013 1.84587 1.82349 1.87558 1.86579 1.82345 1.52331 1.78611 1.75040 2.10909 2.26706 1.84776 1.83571 1.78671 1.92843 1.93206 1.85987 1.98732 1.84659 1.95288 1.87613 1.86757 2.27964 2.23800 1.79744 1.74419 1.43885 1.84976 1.83396 1.88706 1.83013 1.64806 1.81724 1.84550 2.06250 1.86343 2.28948 1.84616 1.42986 1.77199 1.93169 1.83723 1.82845 1.81250 1.70936 2.91879 1.86424 1.91528 1.80606 2.88953 1.74153 1.74325 1.84525 2.12905 1.92675 1.56467 1.85779 2.18141 1.76472 1.69374 1.74248 1.80810 1.67645 2.04791 1.81056 2.09499 1.95823 1.85645 1.72446 1.87414 2.10761 1.66544 2.17253 1.85771 3.14892 3.10354 3.03137 2.91854 3.16736 3.15489 3.17670 3.07119 3.04822 3.02883 3.02300 3.04424 3.03909 3.02325 3.05629 2.91116 3.06141 2.93320 3.15793 3.02605 3.22381 3.11724 3.13801 3.01590 3.20169 3.16218 3.08131 3.20940 3.08969 3.13477 3.12450 3.02093 3.01880 3.22105 3.28464 3.14117 3.15025 3.25191 3.19945 3.35241 -2.11582 -0.02299 1.76049 -0.55887 1.53396 -2.96574 2.36330 -1.82705 -0.04357 2.34624 0.49594 0.23477 -1.61552 -1.66758 2.76531 0.42669 2.39136 -1.61402 -1.20502 0.75965 3.03746 2.23847 -2.08005 0.19776 -2.38820 -0.44028 -0.62374 1.32417 2.16857 -2.16670 0.59870 2.67218 -1.50296 -1.34179 0.73169 2.83972 1.05898 2.99732 -0.95303 0.98531 -2.25970 2.03005 -0.24591 -2.23935 1.82451 -0.16893 -0.32510 1.68363 -2.54464 -0.53591 1.70624 -2.56821 -2.28824 2.17666 0.17828 -1.64001 1.62174 -0.19655 2.72042 0.51473 -1.20461 0.57947 2.34421 -1.58841 -1.37586 0.38888 2.73945 -0.18927 -1.90558 2.25802 1.75697 0.04066 -2.07892 1.05487 -0.82591 2.78046 0.89968 1.18673 -0.53599 -2.76529 -0.65095 -2.37367 1.68022 0.79858 -1.13697 -2.73655 1.61109 -1.14480 -3.08035 -2.01899 -0.26190 1.58744 -2.93866 -0.20385 1.55324 -2.96723 1.06518 -0.97496 0.50820 -1.74257 2.50048 -1.02780 3.00461 0.96447 1.31854 -0.54301 -0.14020 2.25169 -1.73706 1.71743 -2.17388 0.12056 1.90358 -0.11749 -1.22021 0.67456 2.66783 2.76288 -1.27732 0.47778 -1.74234 0.50064 2.25575 1.13138 -2.93126 -0.72887 -0.64432 1.57623 -2.50457 -2.04945 -0.30139 1.94812 -2.58701 -0.12429 1.62377 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 -0.00000 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0.12007 1.89826 -0.12304 -1.21421 0.67988 2.67088 2.76220 -1.27708 0.47736 -1.74303 0.50088 2.25532 1.12989 -2.93103 -0.73126 -0.64562 1.57664 -2.50678 -2.04878 -0.30086 1.94722 -2.58804 -0.12400 1.62393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.016233 0.001986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.221116e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1434.1347541297 45 45 45 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) -0.0474916625 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.509245 0.000000 4.388188 7.873552 0.000000 4.516815 7.549798 3.624745 0.000000 3.765301 6.796634 3.522206 0.989805 0.000000 4.671593 8.044478 1.819167 2.710963 3.047573 0.000000 5.637155 8.998504 2.341687 3.171188 3.699808 0.965598 0.000000 5.290437 8.326791 3.957772 0.965170 1.552907 3.202464 3.463102 0.000000 4.496173 7.825027 2.305866 1.724534 2.164512 0.990253 1.560046 2.251868 0.000000 2.783218 0.964587 7.063106 7.083450 6.328548 7.334569 8.291900 7.873254 7.193399 0.000000 3.050239 1.568267 7.149356 7.469688 6.648870 7.654344 8.615740 8.200555 7.543387 0.986223 0.000000 4.547507 7.956346 0.980287 4.401734 4.150691 2.797290 3.263940 4.670233 3.244740 7.105943 7.058446 0.000000 4.143837 7.511548 1.565174 4.217453 3.779171 3.244600 3.825553 4.441641 3.424461 6.697662 6.585722 0.979738 0.000000 2.783762 4.801492 4.726059 6.025629 5.154196 5.900822 6.774730 6.500094 5.864671 4.035299 3.524082 4.300152 3.616351 0.000000 1.799645 4.187036 4.404858 5.378067 4.520710 5.327587 6.248899 5.954663 5.250599 3.393543 3.093582 4.173428 3.564444 0.984302 0.000000 3.195609 5.194805 4.654482 6.494996 5.700733 5.950593 6.790779 6.999038 6.077099 4.340643 3.805838 4.123042 3.602186 0.986820 1.562315 0.000000 2.751533 5.146331 3.952413 5.397228 5.050118 4.096705 4.914616 6.245303 4.485344 4.287775 4.607509 4.170863 4.367090 4.274018 3.554160 3.999804 0.000000 3.168816 5.784305 3.456838 5.570884 5.219739 3.964981 4.730371 6.332485 4.484763 4.870035 5.017938 3.507387 3.791840 4.042302 3.499422 3.605555 0.982126 0.000000 3.180836 5.722891 3.742655 4.923689 4.744436 3.482954 4.243015 5.794470 3.906682 4.938099 5.371838 4.173639 4.487218 4.988312 4.219484 4.794287 0.983711 1.567295 0.000000 4.341281 6.979448 3.842030 4.327674 4.512939 2.761238 3.277487 5.172183 3.188447 6.312972 6.863490 4.586423 5.040120 6.359759 5.562812 6.279783 2.754376 3.144860 1.774259 0.000000 4.332607 7.322645 3.017487 3.621408 3.872395 1.781449 2.321351 4.392982 2.283583 6.629778 7.100852 3.851431 4.327808 6.125251 5.388179 6.085579 3.074229 3.247327 2.193986 0.983832 0.000000 5.199375 7.745195 4.264048 5.096972 5.363067 3.204553 3.499721 5.880889 3.800455 7.058812 7.594020 4.974185 5.566263 7.067390 6.320842 6.884773 3.244323 3.505923 2.299688 0.965059 1.548948 0.000000 3.546156 3.562224 6.549513 7.554915 7.023212 6.795104 7.654223 8.436075 7.025061 2.818119 3.130261 6.589834 6.557368 4.785721 4.173353 4.519263 2.784750 3.344520 3.532806 5.136287 5.683208 5.570246 0.000000 3.055227 4.002229 5.643330 6.760820 6.285086 5.844873 6.690447 7.642060 6.119069 3.177905 3.525682 5.737957 5.774376 4.489462 3.806184 4.208418 1.809767 2.432731 2.566554 4.217106 4.730763 4.661836 0.979537 0.000000 3.077714 2.590300 6.671070 7.299061 6.693347 6.896184 7.803016 8.169167 6.990630 1.856746 2.289778 6.729920 6.566555 4.463631 3.797886 4.387817 3.146396 3.774191 3.864810 5.401845 5.889002 5.969395 0.977243 1.549945 0.000000 2.769186 5.631062 3.918221 2.715040 1.725877 4.117050 4.928763 3.126221 3.478512 5.164246 5.315868 4.203020 3.530327 3.726078 3.155243 4.445744 4.810690 4.954850 4.845205 5.223034 4.733861 6.127922 6.299443 5.707864 5.833876 0.000000 3.058535 6.071084 3.491008 3.136376 2.215991 4.099403 4.876962 3.396860 3.592460 5.511787 5.509781 3.586622 2.787333 3.264866 2.908038 3.942410 4.892730 4.843858 5.013640 5.510144 4.935404 6.352529 6.487057 5.874557 6.095265 0.977666 0.000000 1.796550 4.777204 3.930998 3.172673 2.254347 4.134134 5.038415 3.786799 3.642209 4.254090 4.453409 4.197344 3.603320 3.234154 2.481811 3.906243 4.008560 4.247057 4.134111 4.740774 4.402770 5.662048 5.331231 4.765968 4.855680 0.980212 1.537337 0.000000 4.373261 6.144607 5.089020 7.610293 6.946795 6.461828 7.208026 8.152431 6.837012 5.226817 4.708462 4.453818 4.275301 2.750721 3.131137 1.765438 4.053968 3.421703 4.912602 6.503316 6.407891 6.893906 4.461011 4.176759 4.683437 5.941593 5.428096 5.354135 0.000000 4.297110 5.577910 5.678304 7.967608 7.294936 6.870377 7.659086 8.590249 7.233926 4.670942 4.153463 5.156625 5.002350 3.050724 3.270415 2.159234 3.886236 3.421811 4.825518 6.527510 6.575849 6.914225 3.722306 3.602627 3.984515 6.256945 5.872685 5.552190 0.978902 0.000000 4.217087 6.402734 4.340958 7.085788 6.516381 5.680229 6.385684 7.644710 6.147342 5.449785 5.091072 3.747818 3.746741 3.080442 3.249090 2.161148 3.432421 2.659857 4.206748 5.720443 5.601830 6.048919 4.375337 3.900996 4.708911 5.728513 5.231504 5.152435 0.979850 1.561496 0.000000 4.553606 4.644295 6.982029 8.769425 8.082369 7.871045 8.716837 9.500554 8.171605 3.848698 3.364548 6.629159 6.469419 4.009557 3.985370 3.408501 4.205492 4.125668 5.179581 6.953427 7.230927 7.349458 2.731931 3.101266 2.982203 6.994220 6.829924 6.143603 2.792759 1.821992 3.242136 0.000000 5.483956 5.272274 7.794860 9.685848 9.020219 8.680106 9.498589 10.427655 9.030287 4.559279 4.089192 7.422109 7.317124 4.925685 4.945721 4.282711 4.918587 4.826978 5.868213 7.629938 7.964782 7.946119 3.220365 3.709271 3.584895 7.956636 7.789168 7.100341 3.432779 2.472498 3.884690 0.964916 0.000000 4.095566 4.152489 6.754113 8.319881 7.683304 7.433036 8.288507 9.110504 7.723885 3.337747 3.097617 6.535870 6.432084 4.194051 3.931961 3.696765 3.548432 3.658718 4.490128 6.245573 6.618056 6.644373 1.751696 2.202122 2.120454 6.713398 6.668636 5.804431 3.271841 2.356435 3.482001 0.988722 1.564848 0.000000 3.876049 3.292667 7.252302 8.179883 7.300854 8.147901 9.082290 8.804462 8.122890 2.747741 1.782261 6.921571 6.383793 2.887552 2.990922 2.991136 5.225847 5.313546 6.117248 7.739308 7.844964 8.412690 3.993760 4.331976 3.466515 5.811079 5.707187 5.073781 3.774901 3.291874 4.447466 2.808499 3.500464 3.100738 0.000000 4.045520 3.648153 7.161966 8.423293 7.600832 8.081322 8.995430 9.090523 8.171661 2.975558 2.136106 6.806838 6.388290 3.136971 3.219108 2.933564 4.844166 4.876031 5.790190 7.496174 7.662013 8.083806 3.446670 3.833428 3.129071 6.231926 6.095476 5.438049 3.252643 2.586052 3.922454 1.846417 2.526536 2.256202 0.979044 0.000000 3.370655 3.672684 6.452319 7.454078 6.559541 7.438463 8.360710 8.027441 7.395989 3.023768 2.173803 6.088073 5.493715 1.933487 2.162531 2.160526 4.888643 4.880299 5.746847 7.312435 7.307615 8.011677 4.215999 4.335197 3.728373 5.041752 4.842387 4.370827 3.281600 3.031659 3.916960 3.102049 3.922420 3.389252 0.976793 1.536974 0.000000 4.304663 7.076872 3.088079 6.168445 5.818967 4.260683 4.856221 6.739387 4.916264 6.124008 6.030233 2.697258 3.128513 4.071449 3.921696 3.402582 2.760151 1.780972 3.180280 4.366205 4.160707 4.559424 4.736357 3.963996 5.181735 5.513671 5.088078 5.015183 2.770122 3.199496 1.796686 4.547292 5.174644 4.447849 5.817270 5.347079 5.242139 0.000000 5.207629 7.907497 3.512430 6.774836 6.529086 4.589473 5.032832 7.320654 5.369881 6.953333 6.878231 3.145589 3.763051 5.002422 4.883465 4.283112 3.338761 2.383559 3.623986 4.618955 4.439861 4.611982 5.294355 4.529943 5.857022 6.375678 5.945686 5.908602 3.391290 3.791457 2.427901 5.092796 5.592268 5.001817 6.646115 6.100283 6.117862 0.964951 0.000000 4.248994 7.344658 2.178208 5.463131 5.141071 3.577828 4.149111 5.947826 4.204263 6.417466 6.338383 1.706787 2.216566 3.983607 3.842850 3.476308 3.126007 2.235281 3.370082 4.282891 3.861708 4.553414 5.372467 4.549750 5.693748 4.943648 4.442849 4.595225 3.245599 3.833515 2.358100 5.273321 5.978369 5.180373 6.145192 5.814141 5.450212 0.992512 1.567151 0.000000 3.889363 6.891698 3.216588 4.507031 3.762556 4.558347 5.236327 4.642314 4.391814 6.188351 5.937995 2.794221 1.815839 2.734295 2.900281 3.136818 5.143951 4.749960 5.440145 6.181838 5.555442 6.873100 6.775054 6.165797 6.545463 2.812321 1.854960 3.043302 4.414969 5.101237 4.270292 6.444661 7.349799 6.516656 5.594557 5.854061 4.631252 4.346995 5.148133 3.647081 0.000000 3.408322 6.164474 3.686220 5.055655 4.233651 5.027213 5.794243 5.327005 4.918263 5.438694 5.095075 3.210897 2.311534 1.764351 2.085636 2.221770 4.786975 4.416444 5.245310 6.243278 5.748552 6.948181 6.085401 5.569173 5.828561 3.005401 2.182165 2.958057 3.665438 4.287648 3.674897 5.568050 6.474107 5.695004 4.631342 4.892869 3.663830 4.101300 4.975486 3.597290 0.987333 0.000000 0.984837 3.966872 4.016810 4.638055 4.034651 4.251901 5.202471 5.467483 4.267224 3.148823 3.463484 4.213123 4.014355 3.152183 2.228441 3.277418 1.767765 2.256382 2.244622 3.589952 3.674086 4.380458 3.037934 2.345521 2.827088 3.370947 3.574323 2.451868 4.084874 3.974758 3.755723 4.266225 5.155307 3.711065 4.236804 4.178110 3.787671 3.603475 4.446091 3.661832 4.181561 3.743513 0.000000 4.771063 7.586155 3.918887 5.161914 4.442826 5.321741 5.911715 5.146608 5.136218 6.917560 6.582292 3.399151 2.453659 3.258688 3.626748 3.656538 6.072845 5.631294 6.387512 7.107474 6.444281 7.776569 7.615539 7.047240 7.369435 3.499446 2.529501 3.857433 4.887926 5.641975 4.843989 7.053761 7.930915 7.225612 6.059646 6.370759 5.082981 5.050809 5.795486 4.339223 0.964926 1.563688 5.113046 0.000000 0.978280 2.535926 5.344612 5.324088 4.571122 5.579165 6.542377 6.112868 5.398244 1.823195 2.217455 5.474444 5.065915 3.108647 2.196534 3.520657 3.150924 3.693423 3.672571 4.921071 5.062841 5.754862 3.104570 2.870270 2.425033 3.498325 3.858672 2.537524 4.644121 4.378571 4.629232 4.250603 5.140470 3.736691 3.378573 3.593344 3.093125 4.940006 5.825319 5.025384 4.685471 4.090091 1.566469 5.511215 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2482,-.3489,-1.4797;-3.0995,-.3579,-3.5254;2.9531,.0713,1.492;4.2411,-.7298,-1.8001;3.3989,-1.2468,-1.7437;3.8748,1.0168,.2407;4.7306,1.2987,.5878;4.9416,-1.3668,-1.613;4.0769,.3872,-.4965;-2.7674,-.1448,-2.6452;-3.2256,-.7451,-2.0109;2.43,-.3675,2.1954;2.117,-1.2128,1.8113;-1.158,-2.0507,.5267;-.8357,-1.4375,-.1726;-1.4354,-1.4637,1.2698;-.0776,2.0344,-.1152;.0332,1.8,.8321;.7672,2.4598,-.3854;2.3707,3.0567,-.8552;2.9586,2.3778,-.4536;2.5777,3.8779,-.3924;-2.6877,2.1925,-1.0728;-1.759,2.2077,-.7616;-2.7182,1.4701,-1.7302;1.9006,-2.0914,-1.6011;1.8508,-2.4262,-.6839;1.1561,-1.4559,-1.653;-2.0118,-.3609,2.5222;-2.7006,.118,2.0179;-1.2473,.2498,2.5734;-3.966,.788,.8911;-4.747,1.2514,1.2173;-3.5493,1.381,.2185;-3.7963,-1.61,-.5609;-3.9911,-.8189,-.018;-2.9421,-1.926,-.208;.2665,1.2146,2.4978;.4534,1.8739,3.1772;1.074,.641,2.4351;1.4279,-2.7329,1.096;.4567,-2.5934,.9865;-.1573,.5125,-1.0111;1.5332,-3.5809,1.5441;-1.0588,-.274,-2.0223; 0.3581605 0.2025907 0.1963593 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= 510 RedAO= T EigKep= 1.46D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22950126825 -1147.22950127 1 1.143318672990e+03 -5.580787796596e+03 1.856137184439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13775 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.64D+01 1.58D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.94D+00 1.51D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.95D-02 1.14D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.03D-05 5.73D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 8.67D-08 1.62D-05. 76 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 9.90D-11 4.92D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.63D-14 2.22D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 6.71D-16 2.30D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 3.25D-15 5.63D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 3.30D-15 5.35D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 2.02D-15 4.39D-09. 2 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 3.30D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 769 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.218 -0.066 167.158 0.065 0.268 166.659 159.859 -0.383 155.286 1.052 0.648 154.040 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17652.600S Thu Jul 18 19:56:36 2024 -19.12965 -19.12900 -19.12860 -19.12774 -19.12764 -19.12350 -19.12202 -19.11703 -19.11680 -19.11606 -19.11515 -19.11486 -19.11359 -19.11347 -19.11132 -1.02889 -1.02512 -1.02112 -1.02016 -1.01700 -1.01332 -1.01174 -1.00878 -1.00454 -1.00040 -0.99970 -0.99421 -0.99410 -0.99088 -0.98609 -0.54519 -0.54119 -0.54012 -0.53896 -0.53814 -0.53284 -0.52909 -0.52840 -0.52808 -0.52733 -0.52696 -0.52568 -0.52336 -0.52111 -0.51859 -0.44885 -0.43641 -0.42966 -0.42889 -0.41572 -0.41210 -0.40485 -0.40005 -0.39924 -0.39040 -0.38829 -0.38327 -0.37528 -0.37305 -0.36207 -0.33148 -0.32931 -0.32822 -0.32717 -0.32567 -0.32235 -0.32205 -0.32067 -0.32027 -0.31932 -0.31741 -0.31654 -0.31650 -0.31432 -0.31323 -0.00115 0.02255 0.03687 0.03957 0.05360 0.06479 0.06565 0.07338 0.08833 0.09243 0.09553 0.10008 0.10988 0.11322 0.11627 0.11965 0.12317 0.12987 0.13835 0.13951 0.14388 0.14587 0.14803 0.15147 0.15667 0.16465 0.16788 0.17494 0.18143 0.18245 0.18823 0.19067 0.19376 0.19741 0.19895 0.20336 0.21055 0.21541 0.21593 0.22228 0.22293 0.22794 0.23233 0.23337 0.24169 0.24680 0.24837 0.25097 0.25508 0.25967 0.26278 0.26543 0.26632 0.27139 0.27355 0.27835 0.27967 0.28116 0.28914 0.29198 0.29298 0.29523 0.29759 0.29896 0.30337 0.30471 0.30733 0.30988 0.31308 0.32086 0.32681 0.32890 0.33087 0.34465 0.35463 0.37457 0.39523 0.41603 0.42896 0.44150 0.44836 0.45849 0.47038 0.47497 0.47849 0.49000 0.49412 0.50142 0.51283 0.51794 0.52306 0.53138 0.53908 0.54460 0.54571 0.56066 0.56376 0.57485 0.57866 0.58233 0.58405 0.59538 0.60260 0.61742 0.62066 0.62745 0.63062 0.63258 0.64137 0.65579 0.65759 0.65925 0.67118 0.68027 0.68877 0.69017 0.69593 0.71083 0.72366 0.73172 0.94424 0.95184 0.95985 0.96999 0.97811 0.98440 0.98784 0.99181 0.99384 1.00148 1.01143 1.01404 1.02199 1.02769 1.03033 1.03601 1.04035 1.05026 1.05312 1.05867 1.06401 1.06469 1.06680 1.07625 1.08142 1.08483 1.09207 1.09661 1.10231 1.11057 1.11217 1.11844 1.12352 1.12445 1.12973 1.13668 1.14046 1.14511 1.15380 1.16625 1.16756 1.17398 1.19149 1.19750 1.21136 1.23977 1.24948 1.26047 1.27682 1.28537 1.28983 1.29523 1.30147 1.30326 1.30984 1.31301 1.31906 1.33267 1.33456 1.33611 1.34523 1.35423 1.37090 1.37315 1.37566 1.38388 1.38744 1.39994 1.40469 1.40922 1.42084 1.42673 1.44248 1.44564 1.44966 1.46075 1.46478 1.47703 1.47854 1.49273 1.50710 1.51051 1.52137 1.53332 1.53523 1.53984 1.55898 1.56319 1.58394 1.58775 1.59283 1.60350 1.60840 1.62257 1.63504 1.64026 1.64216 1.64790 1.66438 1.67012 1.67826 1.68966 1.70101 1.71268 1.72411 1.73177 1.74305 1.75679 1.76417 1.77043 1.78062 1.78433 1.79723 1.80602 1.81383 1.82391 1.83377 1.83565 1.86119 1.87307 2.02009 2.03376 2.03877 2.04644 2.05118 2.05458 2.06100 2.16847 2.21598 2.23174 2.26395 2.26884 2.27995 2.29491 2.31122 2.31738 2.33289 2.34734 2.35335 2.37013 2.38284 2.39766 2.40582 2.41128 2.42387 2.43949 2.45179 2.47294 2.49210 2.51060 2.52864 2.55840 2.57119 2.58356 2.60301 2.61259 2.62548 2.68577 2.69292 2.70062 2.70414 2.71860 2.72352 2.73267 2.74211 2.75003 2.76011 2.77116 2.78074 2.79251 2.80726 2.81964 2.82199 2.83935 2.85139 2.86021 2.86915 2.89033 2.89691 2.91719 3.07223 3.07721 3.07979 3.08555 3.08834 3.09122 3.09575 3.09967 3.10574 3.10701 3.11379 3.11653 3.11929 3.12597 3.13071 3.13250 3.14068 3.14282 3.14842 3.15187 3.15869 3.16235 3.16630 3.17011 3.17458 3.17643 3.19017 3.20443 3.21051 3.22188 3.29579 3.30057 3.30653 3.31276 3.31519 3.32015 3.32134 3.32647 3.33588 3.34596 3.35458 3.36710 3.37487 3.38228 3.41520 3.69016 3.69297 3.70124 3.70902 3.71381 3.72304 3.73174 3.73189 3.73648 3.74578 3.75905 3.76663 3.78815 3.79993 3.84402 3.90221 3.91532 3.92095 3.92590 3.92918 3.93089 3.94060 3.94282 3.94663 3.95352 3.95921 3.96552 3.96634 3.98751 4.00512 4.99759 5.01111 5.01294 5.02676 5.02909 5.03330 5.04130 5.04404 5.05283 5.05774 5.06286 5.08775 5.10029 5.12018 5.21310 5.37672 5.39225 5.39951 5.41417 5.42890 5.43899 5.44628 5.45877 5.46747 5.47680 5.48865 5.49897 5.51279 5.54436 5.58365 5.65645 5.65853 5.66974 5.67107 5.67831 5.68096 5.68261 5.68716 5.70844 5.71574 5.74570 5.76782 5.78088 5.79550 5.81933 49.87962 49.89170 49.90377 49.91592 49.92239 49.92360 49.92620 49.93126 49.93866 49.94543 49.95030 49.95406 49.96634 49.97092 49.99626 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.824526 0.367985 0.378071 -0.771996 0.441172 -0.745849 0.327691 0.320137 0.446514 -0.786734 0.402828 -0.772836 0.406815 -0.832122 0.411217 0.409083 -0.882310 0.416368 0.463083 -0.747394 0.415190 0.319509 -0.737052 0.391365 0.370318 -0.757905 0.362704 0.394874 -0.778634 0.385223 0.395291 -0.770429 0.352933 0.403717 -0.739834 0.374691 0.373610 -0.763906 0.342169 0.416655 -0.773718 0.423631 0.416335 0.346975 0.409092 -0.00000 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 0.000901 -0.010687 0.028356 -0.015922 0.012050 -0.011821 -0.002859 -0.012695 0.024630 -0.000327 0.001879 -0.013778 0.008466 -0.005082 -0.003112 -0.00000 1.95213749e+00 1.28632991e+00 1.34807925e+00 1.73217745e+02 -6.56864102e-02 1.67158100e+02 6.50416225e-02 2.68283405e-01 1.66659275e+02 -7.1296 -0.0010 -0.0004 0.0003 2.8214 6.6909 24.9737 32.5862 38.7091 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3780 32.4568 38.6790 41.5700 45.0098 46.3469 51.5293 57.7364 61.4006 63.5025 69.7668 72.0084 76.5596 80.0971 86.4643 103.8680 135.5615 145.4949 151.0575 155.6259 165.1163 168.5610 180.4755 186.7946 194.3100 198.1680 205.5172 208.7950 211.9692 218.0320 220.1455 225.2388 226.0089 231.6244 236.7831 243.9164 249.7309 258.0812 262.2239 270.4681 272.7657 279.2324 279.7132 288.5091 300.1271 308.6883 412.2793 421.0158 427.9545 461.2571 466.6205 477.1317 500.8031 513.2638 531.6376 552.5131 554.4547 565.0306 580.2941 586.5354 600.9958 615.1735 621.7744 648.5052 653.5385 665.2765 674.6934 680.0929 693.4805 696.8005 706.1713 725.4775 731.5161 747.5401 767.2540 779.9465 786.7638 808.0802 835.9484 841.1111 873.2641 878.8293 894.1562 929.5226 1598.8385 1600.0652 1603.7914 1608.7079 1616.8053 1625.1890 1626.2097 1631.7349 1632.5299 1636.9641 1642.0958 1647.8414 1652.0365 1658.2588 1664.1632 3219.9316 3245.6258 3299.9638 3304.4210 3314.2373 3346.9814 3353.0414 3366.8907 3395.5695 3422.2659 3438.7608 3452.3290 3483.4842 3496.6286 3500.6188 3515.7781 3517.5406 3523.2383 3539.1598 3541.3639 3559.2491 3575.6303 3582.8370 3823.0050 3827.5612 3830.2897 3832.1596 3832.2485 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF185/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF185 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 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 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 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1434.1347541297 45 45 45 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) -0.0474916625 PCM SMD-Coulomb. 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7.964782 7.946119 3.220365 3.709271 3.584895 7.956636 7.789168 7.100341 3.432779 2.472498 3.884690 0.964916 0.000000 4.095566 4.152489 6.754113 8.319881 7.683304 7.433036 8.288507 9.110504 7.723885 3.337747 3.097617 6.535870 6.432084 4.194051 3.931961 3.696765 3.548432 3.658718 4.490128 6.245573 6.618056 6.644373 1.751696 2.202122 2.120454 6.713398 6.668636 5.804431 3.271841 2.356435 3.482001 0.988722 1.564848 0.000000 3.876049 3.292667 7.252302 8.179883 7.300854 8.147901 9.082290 8.804462 8.122890 2.747741 1.782261 6.921571 6.383793 2.887552 2.990922 2.991136 5.225847 5.313546 6.117248 7.739308 7.844964 8.412690 3.993760 4.331976 3.466515 5.811079 5.707187 5.073781 3.774901 3.291874 4.447466 2.808499 3.500464 3.100738 0.000000 4.045520 3.648153 7.161966 8.423293 7.600832 8.081322 8.995430 9.090523 8.171661 2.975558 2.136106 6.806838 6.388290 3.136971 3.219108 2.933564 4.844166 4.876031 5.790190 7.496174 7.662013 8.083806 3.446670 3.833428 3.129071 6.231926 6.095476 5.438049 3.252643 2.586052 3.922454 1.846417 2.526536 2.256202 0.979044 0.000000 3.370655 3.672684 6.452319 7.454078 6.559541 7.438463 8.360710 8.027441 7.395989 3.023768 2.173803 6.088073 5.493715 1.933487 2.162531 2.160526 4.888643 4.880299 5.746847 7.312435 7.307615 8.011677 4.215999 4.335197 3.728373 5.041752 4.842387 4.370827 3.281600 3.031659 3.916960 3.102049 3.922420 3.389252 0.976793 1.536974 0.000000 4.304663 7.076872 3.088079 6.168445 5.818967 4.260683 4.856221 6.739387 4.916264 6.124008 6.030233 2.697258 3.128513 4.071449 3.921696 3.402582 2.760151 1.780972 3.180280 4.366205 4.160707 4.559424 4.736357 3.963996 5.181735 5.513671 5.088078 5.015183 2.770122 3.199496 1.796686 4.547292 5.174644 4.447849 5.817270 5.347079 5.242139 0.000000 5.207629 7.907497 3.512430 6.774836 6.529086 4.589473 5.032832 7.320654 5.369881 6.953333 6.878231 3.145589 3.763051 5.002422 4.883465 4.283112 3.338761 2.383559 3.623986 4.618955 4.439861 4.611982 5.294355 4.529943 5.857022 6.375678 5.945686 5.908602 3.391290 3.791457 2.427901 5.092796 5.592268 5.001817 6.646115 6.100283 6.117862 0.964951 0.000000 4.248994 7.344658 2.178208 5.463131 5.141071 3.577828 4.149111 5.947826 4.204263 6.417466 6.338383 1.706787 2.216566 3.983607 3.842850 3.476308 3.126007 2.235281 3.370082 4.282891 3.861708 4.553414 5.372467 4.549750 5.693748 4.943648 4.442849 4.595225 3.245599 3.833515 2.358100 5.273321 5.978369 5.180373 6.145192 5.814141 5.450212 0.992512 1.567151 0.000000 3.889363 6.891698 3.216588 4.507031 3.762556 4.558347 5.236327 4.642314 4.391814 6.188351 5.937995 2.794221 1.815839 2.734295 2.900281 3.136818 5.143951 4.749960 5.440145 6.181838 5.555442 6.873100 6.775054 6.165797 6.545463 2.812321 1.854960 3.043302 4.414969 5.101237 4.270292 6.444661 7.349799 6.516656 5.594557 5.854061 4.631252 4.346995 5.148133 3.647081 0.000000 3.408322 6.164474 3.686220 5.055655 4.233651 5.027213 5.794243 5.327005 4.918263 5.438694 5.095075 3.210897 2.311534 1.764351 2.085636 2.221770 4.786975 4.416444 5.245310 6.243278 5.748552 6.948181 6.085401 5.569173 5.828561 3.005401 2.182165 2.958057 3.665438 4.287648 3.674897 5.568050 6.474107 5.695004 4.631342 4.892869 3.663830 4.101300 4.975486 3.597290 0.987333 0.000000 0.984837 3.966872 4.016810 4.638055 4.034651 4.251901 5.202471 5.467483 4.267224 3.148823 3.463484 4.213123 4.014355 3.152183 2.228441 3.277418 1.767765 2.256382 2.244622 3.589952 3.674086 4.380458 3.037934 2.345521 2.827088 3.370947 3.574323 2.451868 4.084874 3.974758 3.755723 4.266225 5.155307 3.711065 4.236804 4.178110 3.787671 3.603475 4.446091 3.661832 4.181561 3.743513 0.000000 4.771063 7.586155 3.918887 5.161914 4.442826 5.321741 5.911715 5.146608 5.136218 6.917560 6.582292 3.399151 2.453659 3.258688 3.626748 3.656538 6.072845 5.631294 6.387512 7.107474 6.444281 7.776569 7.615539 7.047240 7.369435 3.499446 2.529501 3.857433 4.887926 5.641975 4.843989 7.053761 7.930915 7.225612 6.059646 6.370759 5.082981 5.050809 5.795486 4.339223 0.964926 1.563688 5.113046 0.000000 0.978280 2.535926 5.344612 5.324088 4.571122 5.579165 6.542377 6.112868 5.398244 1.823195 2.217455 5.474444 5.065915 3.108647 2.196534 3.520657 3.150924 3.693423 3.672571 4.921071 5.062841 5.754862 3.104570 2.870270 2.425033 3.498325 3.858672 2.537524 4.644121 4.378571 4.629232 4.250603 5.140470 3.736691 3.378573 3.593344 3.093125 4.940006 5.825319 5.025384 4.685471 4.090091 1.566469 5.511215 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2482,-.3489,-1.4797;-3.0995,-.3579,-3.5254;2.9531,.0713,1.492;4.2411,-.7298,-1.8001;3.3989,-1.2468,-1.7437;3.8748,1.0168,.2407;4.7306,1.2987,.5878;4.9416,-1.3668,-1.613;4.0769,.3872,-.4965;-2.7674,-.1448,-2.6452;-3.2256,-.7451,-2.0109;2.43,-.3675,2.1954;2.117,-1.2128,1.8113;-1.158,-2.0507,.5267;-.8357,-1.4375,-.1726;-1.4354,-1.4637,1.2698;-.0776,2.0344,-.1152;.0332,1.8,.8321;.7672,2.4598,-.3854;2.3707,3.0567,-.8552;2.9586,2.3778,-.4536;2.5777,3.8779,-.3924;-2.6877,2.1925,-1.0728;-1.759,2.2077,-.7616;-2.7182,1.4701,-1.7302;1.9006,-2.0914,-1.6011;1.8508,-2.4262,-.6839;1.1561,-1.4559,-1.653;-2.0118,-.3609,2.5222;-2.7006,.118,2.0179;-1.2473,.2498,2.5734;-3.966,.788,.8911;-4.747,1.2514,1.2173;-3.5493,1.381,.2185;-3.7963,-1.61,-.5609;-3.9911,-.8189,-.018;-2.9421,-1.926,-.208;.2665,1.2146,2.4978;.4534,1.8739,3.1772;1.074,.641,2.4351;1.4279,-2.7329,1.096;.4567,-2.5934,.9865;-.1573,.5125,-1.0111;1.5332,-3.5809,1.5441;-1.0588,-.274,-2.0223; 0.3581605 0.2025907 0.1963593 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= 510 RedAO= T EigKep= 1.46D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22950126831 -1147.22950127 1 1.143318666936e+03 -5.580787794548e+03 1.856137188445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT221.100S Thu Jul 18 19:56:52 2024 -19.12965 -19.12900 -19.12860 -19.12774 -19.12764 -19.12350 -19.12202 -19.11703 -19.11680 -19.11606 -19.11515 -19.11486 -19.11359 -19.11347 -19.11132 -1.02889 -1.02512 -1.02112 -1.02016 -1.01700 -1.01332 -1.01174 -1.00878 -1.00454 -1.00040 -0.99970 -0.99421 -0.99410 -0.99088 -0.98609 -0.54519 -0.54119 -0.54012 -0.53896 -0.53814 -0.53284 -0.52909 -0.52840 -0.52808 -0.52733 -0.52696 -0.52568 -0.52336 -0.52111 -0.51859 -0.44885 -0.43641 -0.42966 -0.42889 -0.41572 -0.41210 -0.40485 -0.40005 -0.39924 -0.39040 -0.38829 -0.38327 -0.37528 -0.37305 -0.36207 -0.33148 -0.32931 -0.32822 -0.32717 -0.32567 -0.32235 -0.32205 -0.32067 -0.32027 -0.31932 -0.31741 -0.31654 -0.31650 -0.31432 -0.31323 -0.00115 0.02255 0.03687 0.03957 0.05360 0.06479 0.06565 0.07338 0.08833 0.09243 0.09553 0.10008 0.10988 0.11322 0.11627 0.11965 0.12317 0.12987 0.13835 0.13951 0.14388 0.14587 0.14803 0.15147 0.15667 0.16465 0.16788 0.17494 0.18143 0.18245 0.18823 0.19067 0.19376 0.19741 0.19895 0.20336 0.21055 0.21541 0.21593 0.22228 0.22293 0.22794 0.23233 0.23337 0.24169 0.24680 0.24837 0.25097 0.25508 0.25967 0.26278 0.26543 0.26632 0.27139 0.27355 0.27835 0.27967 0.28116 0.28914 0.29198 0.29298 0.29523 0.29759 0.29896 0.30337 0.30471 0.30733 0.30988 0.31308 0.32086 0.32681 0.32890 0.33087 0.34465 0.35463 0.37457 0.39523 0.41603 0.42896 0.44150 0.44836 0.45849 0.47038 0.47497 0.47849 0.49000 0.49412 0.50142 0.51283 0.51794 0.52306 0.53138 0.53908 0.54460 0.54571 0.56066 0.56376 0.57485 0.57866 0.58233 0.58405 0.59538 0.60260 0.61742 0.62066 0.62745 0.63062 0.63258 0.64137 0.65579 0.65759 0.65925 0.67118 0.68027 0.68877 0.69017 0.69593 0.71083 0.72366 0.73172 0.94424 0.95184 0.95985 0.96999 0.97811 0.98440 0.98784 0.99181 0.99384 1.00148 1.01143 1.01404 1.02199 1.02769 1.03033 1.03601 1.04035 1.05026 1.05312 1.05867 1.06401 1.06469 1.06680 1.07625 1.08142 1.08483 1.09207 1.09661 1.10231 1.11057 1.11217 1.11844 1.12352 1.12445 1.12973 1.13668 1.14046 1.14511 1.15380 1.16625 1.16756 1.17398 1.19149 1.19750 1.21136 1.23977 1.24948 1.26047 1.27682 1.28537 1.28983 1.29523 1.30147 1.30326 1.30984 1.31301 1.31906 1.33267 1.33456 1.33611 1.34523 1.35423 1.37090 1.37315 1.37566 1.38388 1.38744 1.39994 1.40469 1.40922 1.42084 1.42673 1.44248 1.44564 1.44966 1.46075 1.46478 1.47703 1.47854 1.49273 1.50710 1.51051 1.52137 1.53332 1.53523 1.53984 1.55898 1.56319 1.58394 1.58775 1.59283 1.60350 1.60840 1.62257 1.63504 1.64026 1.64216 1.64790 1.66438 1.67012 1.67826 1.68966 1.70101 1.71268 1.72411 1.73177 1.74305 1.75679 1.76417 1.77043 1.78062 1.78433 1.79723 1.80602 1.81383 1.82391 1.83377 1.83565 1.86119 1.87307 2.02009 2.03376 2.03877 2.04644 2.05118 2.05458 2.06100 2.16847 2.21598 2.23174 2.26395 2.26884 2.27995 2.29491 2.31122 2.31738 2.33289 2.34734 2.35335 2.37013 2.38284 2.39766 2.40582 2.41128 2.42387 2.43949 2.45179 2.47294 2.49210 2.51060 2.52864 2.55840 2.57119 2.58356 2.60301 2.61259 2.62548 2.68577 2.69292 2.70062 2.70414 2.71860 2.72352 2.73267 2.74211 2.75003 2.76011 2.77116 2.78074 2.79251 2.80726 2.81964 2.82199 2.83935 2.85139 2.86021 2.86915 2.89033 2.89691 2.91719 3.07223 3.07721 3.07979 3.08555 3.08834 3.09122 3.09575 3.09967 3.10574 3.10701 3.11379 3.11653 3.11929 3.12597 3.13071 3.13250 3.14068 3.14282 3.14842 3.15187 3.15869 3.16236 3.16630 3.17011 3.17458 3.17643 3.19017 3.20443 3.21051 3.22188 3.29579 3.30057 3.30653 3.31276 3.31519 3.32015 3.32134 3.32647 3.33588 3.34596 3.35458 3.36710 3.37487 3.38228 3.41520 3.69016 3.69297 3.70124 3.70902 3.71381 3.72304 3.73174 3.73189 3.73648 3.74578 3.75905 3.76663 3.78815 3.79993 3.84402 3.90221 3.91532 3.92095 3.92590 3.92918 3.93089 3.94060 3.94282 3.94663 3.95352 3.95921 3.96552 3.96634 3.98751 4.00512 4.99759 5.01111 5.01294 5.02676 5.02909 5.03330 5.04130 5.04404 5.05283 5.05774 5.06286 5.08775 5.10029 5.12018 5.21310 5.37672 5.39225 5.39951 5.41417 5.42890 5.43899 5.44628 5.45877 5.46747 5.47679 5.48865 5.49897 5.51279 5.54436 5.58365 5.65645 5.65853 5.66974 5.67107 5.67831 5.68096 5.68261 5.68716 5.70844 5.71574 5.74570 5.76782 5.78088 5.79550 5.81933 49.87962 49.89170 49.90377 49.91592 49.92239 49.92360 49.92620 49.93126 49.93866 49.94543 49.95030 49.95406 49.96634 49.97092 49.99626 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.824526 0.367985 0.378071 -0.771996 0.441172 -0.745849 0.327691 0.320137 0.446514 -0.786734 0.402828 -0.772836 0.406815 -0.832122 0.411217 0.409083 -0.882310 0.416368 0.463083 -0.747394 0.415190 0.319509 -0.737052 0.391364 0.370318 -0.757905 0.362704 0.394874 -0.778634 0.385223 0.395291 -0.770429 0.352933 0.403717 -0.739834 0.374691 0.373610 -0.763906 0.342169 0.416655 -0.773718 0.423631 0.416335 0.346974 0.409092 -0.00000 4.9618 3.2695 3.4265 6.8593 -78.8887 -97.8701 -110.6895 -3.8676 17.2783 12.6465 16.9274 -2.0540 -14.8734 -3.8676 17.2783 12.6465 140.9964 8.0902 -33.4278 97.9313 59.6338 25.4350 -60.1486 19.2962 77.6524 -11.5564 -3129.3395 -1540.0573 -1554.3839 -252.6839 -0.9890 64.2094 -9.5034 286.3641 124.8911 -948.1826 -1037.7027 -549.3312 174.3882 45.5739 12.2700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF185 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2295013 RMSD=1.014e-09 Dipole=1.2441759,-1.5342383,-1.8387341 Quadrupole=9.2243892,-6.0372782,-3.187111,2.5595656,-12.6650452,13.0532271 PG=C01 [X(H30O15)] 0 0.1125133494 0.1757134192 1.5295250974 0 -2.2345272085 0.6255846626 4.0993138784 0 2.5171712838 -0.6151651889 -2.0549303683 0 4.5076557424 -0.7044558633 0.9730686165 0 3.8544795104 0.0200224347 1.1410166235 0 3.3184384746 -1.9533522489 -1.1186629727 0 3.9859700394 -2.3953283604 -1.6585138008 0 5.321922893 -0.2555646347 0.7141879013 0 3.8134578383 -1.5220403538 -0.3773616751 0 -2.1287276177 0.4706867193 3.1531421951 0 -2.4913146909 1.2617616059 2.6890659602 0 2.0352162574 0.0502636603 -2.589613144 0 2.0488838477 0.8782709538 -2.0660645841 0 -0.5827940438 2.3472357279 -0.0674620401 0 -0.3414297619 1.5699207848 0.4860487619 0 -1.1373924579 1.9773490641 -0.795073648 0 -0.6435140709 -1.9263407883 -0.0769378887 0 -0.6276684505 -1.5862120119 -0.9981506105 0 0.074011867 -2.5974886689 -0.0279044183 0 1.4899017089 -3.6642406452 0.0448439086 0 2.1747381426 -3.1123248438 -0.3959658815 0 1.3703081145 -4.4290560365 -0.5314325111 0 -2.9915288004 -1.5312714123 1.3672163436 0 -2.1719770899 -1.7444323264 0.8748841943 0 -2.7020822588 -0.9374714671 2.0873737978 0 2.6636126578 1.2439390908 1.3910443945 0 2.5623183666 1.7176386771 0.5418217474 0 1.7860614741 0.8290308155 1.52732038 0 -2.2076147702 1.274961575 -2.0108232981 0 -2.9125437833 0.9242368605 -1.4291739774 0 -1.6725713613 0.4985946424 -2.2774473059 0 -4.1135276008 0.448663267 -0.1442141821 0 -5.0380484116 0.2657610516 -0.3512666114 0 -3.7816271083 -0.3303434567 0.3662390597 0 -3.0179311744 2.4608035284 1.4801712761 0 -3.5207132811 1.8437203849 0.9101308649 0 -2.1793069707 2.5890651142 0.9960408451 0 -0.5130988936 -0.8334499907 -2.6081461275 0 -0.6404539264 -1.4054111066 -3.3748082742 0 0.424881302 -0.5119423343 -2.6518027558 0 1.958558501 2.3972061777 -1.0751314175 0 1.0206388085 2.5056357813 -0.7863833009 0 -0.1291188758 -0.5956382224 0.9669118151 0 2.2297555553 3.2455161813 -1.4464856187 0 -0.5836277706 0.2359204332 2.2142113385 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1125,.1757,1.5295;-2.2345,.6256,4.0993;2.5172,-.6152,-2.0549;4.5077,-.7045,.9731;3.8545,.02,1.141;3.3184,-1.9534,-1.1187;3.986,-2.3953,-1.6585;5.3219,-.2556,.7142;3.8135,-1.522,-.3774;-2.1287,.4707,3.1531;-2.4913,1.2618,2.6891;2.0352,.0503,-2.5896;2.0489,.8783,-2.0661;-.5828,2.3472,-.0675;-.3414,1.5699,.486;-1.1374,1.9773,-.7951;-.6435,-1.9263,-.0769;-.6277,-1.5862,-.9982;.074,-2.5975,-.0279;1.4899,-3.6642,.0448;2.1747,-3.1123,-.396;1.3703,-4.4291,-.5314;-2.9915,-1.5313,1.3672;-2.172,-1.7444,.8749;-2.7021,-.9375,2.0874;2.6636,1.2439,1.391;2.5623,1.7176,.5418;1.7861,.829,1.5273;-2.2076,1.275,-2.0108;-2.9125,.9242,-1.4292;-1.6726,.4986,-2.2774;-4.1135,.4487,-.1442;-5.038,.2658,-.3513;-3.7816,-.3303,.3662;-3.0179,2.4608,1.4802;-3.5207,1.8437,.9101;-2.1793,2.5891,.996;-.5131,-.8335,-2.6081;-.6405,-1.4054,-3.3748;.4249,-.5119,-2.6518;1.9586,2.3972,-1.0751;1.0206,2.5056,-.7864;-.1291,-.5956,.9669;2.2298,3.2455,-1.4465;-.5836,.2359,2.2142; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF185/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF185 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 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 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 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1434.1347541297 45 45 45 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) -0.0474916625 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.509245 0.000000 4.388188 7.873552 0.000000 4.516815 7.549798 3.624745 0.000000 3.765301 6.796634 3.522206 0.989805 0.000000 4.671593 8.044478 1.819167 2.710963 3.047573 0.000000 5.637155 8.998504 2.341687 3.171188 3.699808 0.965598 0.000000 5.290437 8.326791 3.957772 0.965170 1.552907 3.202464 3.463102 0.000000 4.496173 7.825027 2.305866 1.724534 2.164512 0.990253 1.560046 2.251868 0.000000 2.783218 0.964587 7.063106 7.083450 6.328548 7.334569 8.291900 7.873254 7.193399 0.000000 3.050239 1.568267 7.149356 7.469688 6.648870 7.654344 8.615740 8.200555 7.543387 0.986223 0.000000 4.547507 7.956346 0.980287 4.401734 4.150691 2.797290 3.263940 4.670233 3.244740 7.105943 7.058446 0.000000 4.143837 7.511548 1.565174 4.217453 3.779171 3.244600 3.825553 4.441641 3.424461 6.697662 6.585722 0.979738 0.000000 2.783762 4.801492 4.726059 6.025629 5.154196 5.900822 6.774730 6.500094 5.864671 4.035299 3.524082 4.300152 3.616351 0.000000 1.799645 4.187036 4.404858 5.378067 4.520710 5.327587 6.248899 5.954663 5.250599 3.393543 3.093582 4.173428 3.564444 0.984302 0.000000 3.195609 5.194805 4.654482 6.494996 5.700733 5.950593 6.790779 6.999038 6.077099 4.340643 3.805838 4.123042 3.602186 0.986820 1.562315 0.000000 2.751533 5.146331 3.952413 5.397228 5.050118 4.096705 4.914616 6.245303 4.485344 4.287775 4.607509 4.170863 4.367090 4.274018 3.554160 3.999804 0.000000 3.168816 5.784305 3.456838 5.570884 5.219739 3.964981 4.730371 6.332485 4.484763 4.870035 5.017938 3.507387 3.791840 4.042302 3.499422 3.605555 0.982126 0.000000 3.180836 5.722891 3.742655 4.923689 4.744436 3.482954 4.243015 5.794470 3.906682 4.938099 5.371838 4.173639 4.487218 4.988312 4.219484 4.794287 0.983711 1.567295 0.000000 4.341281 6.979448 3.842030 4.327674 4.512939 2.761238 3.277487 5.172183 3.188447 6.312972 6.863490 4.586423 5.040120 6.359759 5.562812 6.279783 2.754376 3.144860 1.774259 0.000000 4.332607 7.322645 3.017487 3.621408 3.872395 1.781449 2.321351 4.392982 2.283583 6.629778 7.100852 3.851431 4.327808 6.125251 5.388179 6.085579 3.074229 3.247327 2.193986 0.983832 0.000000 5.199375 7.745195 4.264048 5.096972 5.363067 3.204553 3.499721 5.880889 3.800455 7.058812 7.594020 4.974185 5.566263 7.067390 6.320842 6.884773 3.244323 3.505923 2.299688 0.965059 1.548948 0.000000 3.546156 3.562224 6.549513 7.554915 7.023212 6.795104 7.654223 8.436075 7.025061 2.818119 3.130261 6.589834 6.557368 4.785721 4.173353 4.519263 2.784750 3.344520 3.532806 5.136287 5.683208 5.570246 0.000000 3.055227 4.002229 5.643330 6.760820 6.285086 5.844873 6.690447 7.642060 6.119069 3.177905 3.525682 5.737957 5.774376 4.489462 3.806184 4.208418 1.809767 2.432731 2.566554 4.217106 4.730763 4.661836 0.979537 0.000000 3.077714 2.590300 6.671070 7.299061 6.693347 6.896184 7.803016 8.169167 6.990630 1.856746 2.289778 6.729920 6.566555 4.463631 3.797886 4.387817 3.146396 3.774191 3.864810 5.401845 5.889002 5.969395 0.977243 1.549945 0.000000 2.769186 5.631062 3.918221 2.715040 1.725877 4.117050 4.928763 3.126221 3.478512 5.164246 5.315868 4.203020 3.530327 3.726078 3.155243 4.445744 4.810690 4.954850 4.845205 5.223034 4.733861 6.127922 6.299443 5.707864 5.833876 0.000000 3.058535 6.071084 3.491008 3.136376 2.215991 4.099403 4.876962 3.396860 3.592460 5.511787 5.509781 3.586622 2.787333 3.264866 2.908038 3.942410 4.892730 4.843858 5.013640 5.510144 4.935404 6.352529 6.487057 5.874557 6.095265 0.977666 0.000000 1.796550 4.777204 3.930998 3.172673 2.254347 4.134134 5.038415 3.786799 3.642209 4.254090 4.453409 4.197344 3.603320 3.234154 2.481811 3.906243 4.008560 4.247057 4.134111 4.740774 4.402770 5.662048 5.331231 4.765968 4.855680 0.980212 1.537337 0.000000 4.373261 6.144607 5.089020 7.610293 6.946795 6.461828 7.208026 8.152431 6.837012 5.226817 4.708462 4.453818 4.275301 2.750721 3.131137 1.765438 4.053968 3.421703 4.912602 6.503316 6.407891 6.893906 4.461011 4.176759 4.683437 5.941593 5.428096 5.354135 0.000000 4.297110 5.577910 5.678304 7.967608 7.294936 6.870377 7.659086 8.590249 7.233926 4.670942 4.153463 5.156625 5.002350 3.050724 3.270415 2.159234 3.886236 3.421811 4.825518 6.527510 6.575849 6.914225 3.722306 3.602627 3.984515 6.256945 5.872685 5.552190 0.978902 0.000000 4.217087 6.402734 4.340958 7.085788 6.516381 5.680229 6.385684 7.644710 6.147342 5.449785 5.091072 3.747818 3.746741 3.080442 3.249090 2.161148 3.432421 2.659857 4.206748 5.720443 5.601830 6.048919 4.375337 3.900996 4.708911 5.728513 5.231504 5.152435 0.979850 1.561496 0.000000 4.553606 4.644295 6.982029 8.769425 8.082369 7.871045 8.716837 9.500554 8.171605 3.848698 3.364548 6.629159 6.469419 4.009557 3.985370 3.408501 4.205492 4.125668 5.179581 6.953427 7.230927 7.349458 2.731931 3.101266 2.982203 6.994220 6.829924 6.143603 2.792759 1.821992 3.242136 0.000000 5.483956 5.272274 7.794860 9.685848 9.020219 8.680106 9.498589 10.427655 9.030287 4.559279 4.089192 7.422109 7.317124 4.925685 4.945721 4.282711 4.918587 4.826978 5.868213 7.629938 7.964782 7.946119 3.220365 3.709271 3.584895 7.956636 7.789168 7.100341 3.432779 2.472498 3.884690 0.964916 0.000000 4.095566 4.152489 6.754113 8.319881 7.683304 7.433036 8.288507 9.110504 7.723885 3.337747 3.097617 6.535870 6.432084 4.194051 3.931961 3.696765 3.548432 3.658718 4.490128 6.245573 6.618056 6.644373 1.751696 2.202122 2.120454 6.713398 6.668636 5.804431 3.271841 2.356435 3.482001 0.988722 1.564848 0.000000 3.876049 3.292667 7.252302 8.179883 7.300854 8.147901 9.082290 8.804462 8.122890 2.747741 1.782261 6.921571 6.383793 2.887552 2.990922 2.991136 5.225847 5.313546 6.117248 7.739308 7.844964 8.412690 3.993760 4.331976 3.466515 5.811079 5.707187 5.073781 3.774901 3.291874 4.447466 2.808499 3.500464 3.100738 0.000000 4.045520 3.648153 7.161966 8.423293 7.600832 8.081322 8.995430 9.090523 8.171661 2.975558 2.136106 6.806838 6.388290 3.136971 3.219108 2.933564 4.844166 4.876031 5.790190 7.496174 7.662013 8.083806 3.446670 3.833428 3.129071 6.231926 6.095476 5.438049 3.252643 2.586052 3.922454 1.846417 2.526536 2.256202 0.979044 0.000000 3.370655 3.672684 6.452319 7.454078 6.559541 7.438463 8.360710 8.027441 7.395989 3.023768 2.173803 6.088073 5.493715 1.933487 2.162531 2.160526 4.888643 4.880299 5.746847 7.312435 7.307615 8.011677 4.215999 4.335197 3.728373 5.041752 4.842387 4.370827 3.281600 3.031659 3.916960 3.102049 3.922420 3.389252 0.976793 1.536974 0.000000 4.304663 7.076872 3.088079 6.168445 5.818967 4.260683 4.856221 6.739387 4.916264 6.124008 6.030233 2.697258 3.128513 4.071449 3.921696 3.402582 2.760151 1.780972 3.180280 4.366205 4.160707 4.559424 4.736357 3.963996 5.181735 5.513671 5.088078 5.015183 2.770122 3.199496 1.796686 4.547292 5.174644 4.447849 5.817270 5.347079 5.242139 0.000000 5.207629 7.907497 3.512430 6.774836 6.529086 4.589473 5.032832 7.320654 5.369881 6.953333 6.878231 3.145589 3.763051 5.002422 4.883465 4.283112 3.338761 2.383559 3.623986 4.618955 4.439861 4.611982 5.294355 4.529943 5.857022 6.375678 5.945686 5.908602 3.391290 3.791457 2.427901 5.092796 5.592268 5.001817 6.646115 6.100283 6.117862 0.964951 0.000000 4.248994 7.344658 2.178208 5.463131 5.141071 3.577828 4.149111 5.947826 4.204263 6.417466 6.338383 1.706787 2.216566 3.983607 3.842850 3.476308 3.126007 2.235281 3.370082 4.282891 3.861708 4.553414 5.372467 4.549750 5.693748 4.943648 4.442849 4.595225 3.245599 3.833515 2.358100 5.273321 5.978369 5.180373 6.145192 5.814141 5.450212 0.992512 1.567151 0.000000 3.889363 6.891698 3.216588 4.507031 3.762556 4.558347 5.236327 4.642314 4.391814 6.188351 5.937995 2.794221 1.815839 2.734295 2.900281 3.136818 5.143951 4.749960 5.440145 6.181838 5.555442 6.873100 6.775054 6.165797 6.545463 2.812321 1.854960 3.043302 4.414969 5.101237 4.270292 6.444661 7.349799 6.516656 5.594557 5.854061 4.631252 4.346995 5.148133 3.647081 0.000000 3.408322 6.164474 3.686220 5.055655 4.233651 5.027213 5.794243 5.327005 4.918263 5.438694 5.095075 3.210897 2.311534 1.764351 2.085636 2.221770 4.786975 4.416444 5.245310 6.243278 5.748552 6.948181 6.085401 5.569173 5.828561 3.005401 2.182165 2.958057 3.665438 4.287648 3.674897 5.568050 6.474107 5.695004 4.631342 4.892869 3.663830 4.101300 4.975486 3.597290 0.987333 0.000000 0.984837 3.966872 4.016810 4.638055 4.034651 4.251901 5.202471 5.467483 4.267224 3.148823 3.463484 4.213123 4.014355 3.152183 2.228441 3.277418 1.767765 2.256382 2.244622 3.589952 3.674086 4.380458 3.037934 2.345521 2.827088 3.370947 3.574323 2.451868 4.084874 3.974758 3.755723 4.266225 5.155307 3.711065 4.236804 4.178110 3.787671 3.603475 4.446091 3.661832 4.181561 3.743513 0.000000 4.771063 7.586155 3.918887 5.161914 4.442826 5.321741 5.911715 5.146608 5.136218 6.917560 6.582292 3.399151 2.453659 3.258688 3.626748 3.656538 6.072845 5.631294 6.387512 7.107474 6.444281 7.776569 7.615539 7.047240 7.369435 3.499446 2.529501 3.857433 4.887926 5.641975 4.843989 7.053761 7.930915 7.225612 6.059646 6.370759 5.082981 5.050809 5.795486 4.339223 0.964926 1.563688 5.113046 0.000000 0.978280 2.535926 5.344612 5.324088 4.571122 5.579165 6.542377 6.112868 5.398244 1.823195 2.217455 5.474444 5.065915 3.108647 2.196534 3.520657 3.150924 3.693423 3.672571 4.921071 5.062841 5.754862 3.104570 2.870270 2.425033 3.498325 3.858672 2.537524 4.644121 4.378571 4.629232 4.250603 5.140470 3.736691 3.378573 3.593344 3.093125 4.940006 5.825319 5.025384 4.685471 4.090091 1.566469 5.511215 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2482,-.3489,-1.4797;-3.0995,-.3579,-3.5254;2.9531,.0713,1.492;4.2411,-.7298,-1.8001;3.3989,-1.2468,-1.7437;3.8748,1.0168,.2407;4.7306,1.2987,.5878;4.9416,-1.3668,-1.613;4.0769,.3872,-.4965;-2.7674,-.1448,-2.6452;-3.2256,-.7451,-2.0109;2.43,-.3675,2.1954;2.117,-1.2128,1.8113;-1.158,-2.0507,.5267;-.8357,-1.4375,-.1726;-1.4354,-1.4637,1.2698;-.0776,2.0344,-.1152;.0332,1.8,.8321;.7672,2.4598,-.3854;2.3707,3.0567,-.8552;2.9586,2.3778,-.4536;2.5777,3.8779,-.3924;-2.6877,2.1925,-1.0728;-1.759,2.2077,-.7616;-2.7182,1.4701,-1.7302;1.9006,-2.0914,-1.6011;1.8508,-2.4262,-.6839;1.1561,-1.4559,-1.653;-2.0118,-.3609,2.5222;-2.7006,.118,2.0179;-1.2473,.2498,2.5734;-3.966,.788,.8911;-4.747,1.2514,1.2173;-3.5493,1.381,.2185;-3.7963,-1.61,-.5609;-3.9911,-.8189,-.018;-2.9421,-1.926,-.208;.2665,1.2146,2.4978;.4534,1.8739,3.1772;1.074,.641,2.4351;1.4279,-2.7329,1.096;.4567,-2.5934,.9865;-.1573,.5125,-1.0111;1.5332,-3.5809,1.5441;-1.0588,-.274,-2.0223; 0.3581605 0.2025907 0.1963593 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= 510 RedAO= T EigKep= 1.46D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 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= 524 524 524 524 524 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22950126831 -1147.22950127 1 1.143318666936e+03 -5.580787794548e+03 1.856137188445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 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. PT15146.700S Thu Jul 18 20:13:45 2024 -19.12965 -19.12900 -19.12860 -19.12774 -19.12764 -19.12350 -19.12202 -19.11703 -19.11680 -19.11606 -19.11515 -19.11486 -19.11359 -19.11347 -19.11132 -1.02889 -1.02512 -1.02112 -1.02016 -1.01700 -1.01332 -1.01174 -1.00878 -1.00454 -1.00040 -0.99970 -0.99421 -0.99410 -0.99088 -0.98609 -0.54519 -0.54119 -0.54012 -0.53896 -0.53814 -0.53284 -0.52909 -0.52840 -0.52808 -0.52733 -0.52696 -0.52568 -0.52336 -0.52111 -0.51859 -0.44885 -0.43641 -0.42966 -0.42889 -0.41572 -0.41210 -0.40485 -0.40005 -0.39924 -0.39040 -0.38829 -0.38327 -0.37528 -0.37305 -0.36207 -0.33148 -0.32931 -0.32822 -0.32717 -0.32567 -0.32235 -0.32205 -0.32067 -0.32027 -0.31932 -0.31741 -0.31654 -0.31650 -0.31432 -0.31323 -0.00115 0.02255 0.03687 0.03957 0.05360 0.06479 0.06565 0.07338 0.08833 0.09243 0.09553 0.10008 0.10988 0.11322 0.11627 0.11965 0.12317 0.12987 0.13835 0.13951 0.14388 0.14587 0.14803 0.15147 0.15667 0.16465 0.16788 0.17494 0.18143 0.18245 0.18823 0.19067 0.19376 0.19741 0.19895 0.20336 0.21055 0.21541 0.21593 0.22228 0.22293 0.22794 0.23233 0.23337 0.24169 0.24680 0.24837 0.25097 0.25508 0.25967 0.26278 0.26543 0.26632 0.27139 0.27355 0.27835 0.27967 0.28116 0.28914 0.29198 0.29298 0.29523 0.29759 0.29896 0.30337 0.30471 0.30733 0.30988 0.31308 0.32086 0.32681 0.32890 0.33087 0.34465 0.35463 0.37457 0.39523 0.41603 0.42896 0.44150 0.44836 0.45849 0.47038 0.47497 0.47849 0.49000 0.49412 0.50142 0.51283 0.51794 0.52306 0.53138 0.53908 0.54460 0.54571 0.56066 0.56376 0.57485 0.57866 0.58233 0.58405 0.59538 0.60260 0.61742 0.62066 0.62745 0.63062 0.63258 0.64137 0.65579 0.65759 0.65925 0.67118 0.68027 0.68877 0.69017 0.69593 0.71083 0.72366 0.73172 0.94424 0.95184 0.95985 0.96999 0.97811 0.98440 0.98784 0.99181 0.99384 1.00148 1.01143 1.01404 1.02199 1.02769 1.03033 1.03601 1.04035 1.05026 1.05312 1.05867 1.06401 1.06469 1.06680 1.07625 1.08142 1.08483 1.09207 1.09661 1.10231 1.11057 1.11217 1.11844 1.12352 1.12445 1.12973 1.13668 1.14046 1.14511 1.15380 1.16625 1.16756 1.17398 1.19149 1.19750 1.21136 1.23977 1.24948 1.26047 1.27682 1.28537 1.28983 1.29523 1.30147 1.30326 1.30984 1.31301 1.31906 1.33267 1.33456 1.33611 1.34523 1.35423 1.37090 1.37315 1.37566 1.38388 1.38744 1.39994 1.40469 1.40922 1.42084 1.42673 1.44248 1.44564 1.44966 1.46075 1.46478 1.47703 1.47854 1.49273 1.50710 1.51051 1.52137 1.53332 1.53523 1.53984 1.55898 1.56319 1.58394 1.58775 1.59283 1.60350 1.60840 1.62257 1.63504 1.64026 1.64216 1.64790 1.66438 1.67012 1.67826 1.68966 1.70101 1.71268 1.72411 1.73177 1.74305 1.75679 1.76417 1.77043 1.78062 1.78433 1.79723 1.80602 1.81383 1.82391 1.83377 1.83565 1.86119 1.87307 2.02009 2.03376 2.03877 2.04644 2.05118 2.05458 2.06100 2.16847 2.21598 2.23174 2.26395 2.26884 2.27995 2.29491 2.31122 2.31738 2.33289 2.34734 2.35335 2.37013 2.38284 2.39766 2.40582 2.41128 2.42387 2.43949 2.45179 2.47294 2.49210 2.51060 2.52864 2.55840 2.57119 2.58356 2.60301 2.61259 2.62548 2.68577 2.69292 2.70062 2.70414 2.71860 2.72352 2.73267 2.74211 2.75003 2.76011 2.77116 2.78074 2.79251 2.80726 2.81964 2.82199 2.83935 2.85139 2.86021 2.86915 2.89033 2.89691 2.91719 3.07223 3.07721 3.07979 3.08555 3.08834 3.09122 3.09575 3.09967 3.10574 3.10701 3.11379 3.11653 3.11929 3.12597 3.13071 3.13250 3.14068 3.14282 3.14842 3.15187 3.15869 3.16236 3.16630 3.17011 3.17458 3.17643 3.19017 3.20443 3.21051 3.22188 3.29579 3.30057 3.30653 3.31276 3.31519 3.32015 3.32134 3.32647 3.33588 3.34596 3.35458 3.36710 3.37487 3.38228 3.41520 3.69016 3.69297 3.70124 3.70902 3.71381 3.72304 3.73174 3.73189 3.73648 3.74578 3.75905 3.76663 3.78815 3.79993 3.84402 3.90221 3.91532 3.92095 3.92590 3.92918 3.93089 3.94060 3.94282 3.94663 3.95352 3.95921 3.96552 3.96634 3.98751 4.00512 4.99759 5.01111 5.01294 5.02676 5.02909 5.03330 5.04130 5.04404 5.05283 5.05774 5.06286 5.08775 5.10029 5.12018 5.21310 5.37672 5.39225 5.39951 5.41417 5.42890 5.43899 5.44628 5.45877 5.46747 5.47679 5.48865 5.49897 5.51279 5.54436 5.58365 5.65645 5.65853 5.66974 5.67107 5.67831 5.68096 5.68261 5.68716 5.70844 5.71574 5.74570 5.76782 5.78088 5.79550 5.81933 49.87962 49.89170 49.90377 49.91592 49.92239 49.92360 49.92620 49.93126 49.93866 49.94543 49.95030 49.95406 49.96634 49.97092 49.99626 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.824526 0.367985 0.378071 -0.771996 0.441172 -0.745849 0.327691 0.320137 0.446514 -0.786734 0.402828 -0.772836 0.406815 -0.832122 0.411217 0.409083 -0.882310 0.416368 0.463083 -0.747394 0.415190 0.319509 -0.737052 0.391364 0.370318 -0.757905 0.362704 0.394874 -0.778634 0.385223 0.395291 -0.770429 0.352933 0.403717 -0.739834 0.374691 0.373610 -0.763906 0.342169 0.416655 -0.773718 0.423631 0.416335 0.346974 0.409092 -0.00000 4.9618 3.2695 3.4265 6.8593 -78.8887 -97.8701 -110.6895 -3.8676 17.2783 12.6465 16.9274 -2.0540 -14.8734 -3.8676 17.2783 12.6465 140.9964 8.0902 -33.4278 97.9313 59.6338 25.4350 -60.1486 19.2962 77.6524 -11.5564 -3129.3395 -1540.0573 -1554.3839 -252.6839 -0.9890 64.2094 -9.5034 286.3641 124.8911 -948.1826 -1037.7027 -549.3312 174.3882 45.5739 12.2700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF185water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2295013 RMSD=1.014e-09 Dipole=1.2441759,-1.5342383,-1.8387341 Quadrupole=9.2243892,-6.0372782,-3.187111,2.5595656,-12.6650452,13.0532271 PG=C01 [X(H30O15)] 0 0.1125133494 0.1757134192 1.5295250974 0 -2.2345272085 0.6255846626 4.0993138784 0 2.5171712838 -0.6151651889 -2.0549303683 0 4.5076557424 -0.7044558633 0.9730686165 0 3.8544795104 0.0200224347 1.1410166235 0 3.3184384746 -1.9533522489 -1.1186629727 0 3.9859700394 -2.3953283604 -1.6585138008 0 5.321922893 -0.2555646347 0.7141879013 0 3.8134578383 -1.5220403538 -0.3773616751 0 -2.1287276177 0.4706867193 3.1531421951 0 -2.4913146909 1.2617616059 2.6890659602 0 2.0352162574 0.0502636603 -2.589613144 0 2.0488838477 0.8782709538 -2.0660645841 0 -0.5827940438 2.3472357279 -0.0674620401 0 -0.3414297619 1.5699207848 0.4860487619 0 -1.1373924579 1.9773490641 -0.795073648 0 -0.6435140709 -1.9263407883 -0.0769378887 0 -0.6276684505 -1.5862120119 -0.9981506105 0 0.074011867 -2.5974886689 -0.0279044183 0 1.4899017089 -3.6642406452 0.0448439086 0 2.1747381426 -3.1123248438 -0.3959658815 0 1.3703081145 -4.4290560365 -0.5314325111 0 -2.9915288004 -1.5312714123 1.3672163436 0 -2.1719770899 -1.7444323264 0.8748841943 0 -2.7020822588 -0.9374714671 2.0873737978 0 2.6636126578 1.2439390908 1.3910443945 0 2.5623183666 1.7176386771 0.5418217474 0 1.7860614741 0.8290308155 1.52732038 0 -2.2076147702 1.274961575 -2.0108232981 0 -2.9125437833 0.9242368605 -1.4291739774 0 -1.6725713613 0.4985946424 -2.2774473059 0 -4.1135276008 0.448663267 -0.1442141821 0 -5.0380484116 0.2657610516 -0.3512666114 0 -3.7816271083 -0.3303434567 0.3662390597 0 -3.0179311744 2.4608035284 1.4801712761 0 -3.5207132811 1.8437203849 0.9101308649 0 -2.1793069707 2.5890651142 0.9960408451 0 -0.5130988936 -0.8334499907 -2.6081461275 0 -0.6404539264 -1.4054111066 -3.3748082742 0 0.424881302 -0.5119423343 -2.6518027558 0 1.958558501 2.3972061777 -1.0751314175 0 1.0206388085 2.5056357813 -0.7863833009 0 -0.1291188758 -0.5956382224 0.9669118151 0 2.2297555553 3.2455161813 -1.4464856187 0 -0.5836277706 0.2359204332 2.2142113385 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1125,.1757,1.5295;-2.2345,.6256,4.0993;2.5172,-.6152,-2.0549;4.5077,-.7045,.9731;3.8545,.02,1.141;3.3184,-1.9534,-1.1187;3.986,-2.3953,-1.6585;5.3219,-.2556,.7142;3.8135,-1.522,-.3774;-2.1287,.4707,3.1531;-2.4913,1.2618,2.6891;2.0352,.0503,-2.5896;2.0489,.8783,-2.0661;-.5828,2.3472,-.0675;-.3414,1.5699,.486;-1.1374,1.9773,-.7951;-.6435,-1.9263,-.0769;-.6277,-1.5862,-.9982;.074,-2.5975,-.0279;1.4899,-3.6642,.0448;2.1747,-3.1123,-.396;1.3703,-4.4291,-.5314;-2.9915,-1.5313,1.3672;-2.172,-1.7444,.8749;-2.7021,-.9375,2.0874;2.6636,1.2439,1.391;2.5623,1.7176,.5418;1.7861,.829,1.5273;-2.2076,1.275,-2.0108;-2.9125,.9242,-1.4292;-1.6726,.4986,-2.2774;-4.1135,.4487,-.1442;-5.038,.2658,-.3513;-3.7816,-.3303,.3662;-3.0179,2.4608,1.4802;-3.5207,1.8437,.9101;-2.1793,2.5891,.996;-.5131,-.8335,-2.6081;-.6405,-1.4054,-3.3748;.4249,-.5119,-2.6518;1.9586,2.3972,-1.0751;1.0206,2.5056,-.7864;-.1291,-.5956,.9669;2.2298,3.2455,-1.4465;-.5836,.2359,2.2142; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF185/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF185 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 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 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 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1434.1347541297 45 45 45 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) -0.0474916625 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.509245 0.000000 4.388188 7.873552 0.000000 4.516815 7.549798 3.624745 0.000000 3.765301 6.796634 3.522206 0.989805 0.000000 4.671593 8.044478 1.819167 2.710963 3.047573 0.000000 5.637155 8.998504 2.341687 3.171188 3.699808 0.965598 0.000000 5.290437 8.326791 3.957772 0.965170 1.552907 3.202464 3.463102 0.000000 4.496173 7.825027 2.305866 1.724534 2.164512 0.990253 1.560046 2.251868 0.000000 2.783218 0.964587 7.063106 7.083450 6.328548 7.334569 8.291900 7.873254 7.193399 0.000000 3.050239 1.568267 7.149356 7.469688 6.648870 7.654344 8.615740 8.200555 7.543387 0.986223 0.000000 4.547507 7.956346 0.980287 4.401734 4.150691 2.797290 3.263940 4.670233 3.244740 7.105943 7.058446 0.000000 4.143837 7.511548 1.565174 4.217453 3.779171 3.244600 3.825553 4.441641 3.424461 6.697662 6.585722 0.979738 0.000000 2.783762 4.801492 4.726059 6.025629 5.154196 5.900822 6.774730 6.500094 5.864671 4.035299 3.524082 4.300152 3.616351 0.000000 1.799645 4.187036 4.404858 5.378067 4.520710 5.327587 6.248899 5.954663 5.250599 3.393543 3.093582 4.173428 3.564444 0.984302 0.000000 3.195609 5.194805 4.654482 6.494996 5.700733 5.950593 6.790779 6.999038 6.077099 4.340643 3.805838 4.123042 3.602186 0.986820 1.562315 0.000000 2.751533 5.146331 3.952413 5.397228 5.050118 4.096705 4.914616 6.245303 4.485344 4.287775 4.607509 4.170863 4.367090 4.274018 3.554160 3.999804 0.000000 3.168816 5.784305 3.456838 5.570884 5.219739 3.964981 4.730371 6.332485 4.484763 4.870035 5.017938 3.507387 3.791840 4.042302 3.499422 3.605555 0.982126 0.000000 3.180836 5.722891 3.742655 4.923689 4.744436 3.482954 4.243015 5.794470 3.906682 4.938099 5.371838 4.173639 4.487218 4.988312 4.219484 4.794287 0.983711 1.567295 0.000000 4.341281 6.979448 3.842030 4.327674 4.512939 2.761238 3.277487 5.172183 3.188447 6.312972 6.863490 4.586423 5.040120 6.359759 5.562812 6.279783 2.754376 3.144860 1.774259 0.000000 4.332607 7.322645 3.017487 3.621408 3.872395 1.781449 2.321351 4.392982 2.283583 6.629778 7.100852 3.851431 4.327808 6.125251 5.388179 6.085579 3.074229 3.247327 2.193986 0.983832 0.000000 5.199375 7.745195 4.264048 5.096972 5.363067 3.204553 3.499721 5.880889 3.800455 7.058812 7.594020 4.974185 5.566263 7.067390 6.320842 6.884773 3.244323 3.505923 2.299688 0.965059 1.548948 0.000000 3.546156 3.562224 6.549513 7.554915 7.023212 6.795104 7.654223 8.436075 7.025061 2.818119 3.130261 6.589834 6.557368 4.785721 4.173353 4.519263 2.784750 3.344520 3.532806 5.136287 5.683208 5.570246 0.000000 3.055227 4.002229 5.643330 6.760820 6.285086 5.844873 6.690447 7.642060 6.119069 3.177905 3.525682 5.737957 5.774376 4.489462 3.806184 4.208418 1.809767 2.432731 2.566554 4.217106 4.730763 4.661836 0.979537 0.000000 3.077714 2.590300 6.671070 7.299061 6.693347 6.896184 7.803016 8.169167 6.990630 1.856746 2.289778 6.729920 6.566555 4.463631 3.797886 4.387817 3.146396 3.774191 3.864810 5.401845 5.889002 5.969395 0.977243 1.549945 0.000000 2.769186 5.631062 3.918221 2.715040 1.725877 4.117050 4.928763 3.126221 3.478512 5.164246 5.315868 4.203020 3.530327 3.726078 3.155243 4.445744 4.810690 4.954850 4.845205 5.223034 4.733861 6.127922 6.299443 5.707864 5.833876 0.000000 3.058535 6.071084 3.491008 3.136376 2.215991 4.099403 4.876962 3.396860 3.592460 5.511787 5.509781 3.586622 2.787333 3.264866 2.908038 3.942410 4.892730 4.843858 5.013640 5.510144 4.935404 6.352529 6.487057 5.874557 6.095265 0.977666 0.000000 1.796550 4.777204 3.930998 3.172673 2.254347 4.134134 5.038415 3.786799 3.642209 4.254090 4.453409 4.197344 3.603320 3.234154 2.481811 3.906243 4.008560 4.247057 4.134111 4.740774 4.402770 5.662048 5.331231 4.765968 4.855680 0.980212 1.537337 0.000000 4.373261 6.144607 5.089020 7.610293 6.946795 6.461828 7.208026 8.152431 6.837012 5.226817 4.708462 4.453818 4.275301 2.750721 3.131137 1.765438 4.053968 3.421703 4.912602 6.503316 6.407891 6.893906 4.461011 4.176759 4.683437 5.941593 5.428096 5.354135 0.000000 4.297110 5.577910 5.678304 7.967608 7.294936 6.870377 7.659086 8.590249 7.233926 4.670942 4.153463 5.156625 5.002350 3.050724 3.270415 2.159234 3.886236 3.421811 4.825518 6.527510 6.575849 6.914225 3.722306 3.602627 3.984515 6.256945 5.872685 5.552190 0.978902 0.000000 4.217087 6.402734 4.340958 7.085788 6.516381 5.680229 6.385684 7.644710 6.147342 5.449785 5.091072 3.747818 3.746741 3.080442 3.249090 2.161148 3.432421 2.659857 4.206748 5.720443 5.601830 6.048919 4.375337 3.900996 4.708911 5.728513 5.231504 5.152435 0.979850 1.561496 0.000000 4.553606 4.644295 6.982029 8.769425 8.082369 7.871045 8.716837 9.500554 8.171605 3.848698 3.364548 6.629159 6.469419 4.009557 3.985370 3.408501 4.205492 4.125668 5.179581 6.953427 7.230927 7.349458 2.731931 3.101266 2.982203 6.994220 6.829924 6.143603 2.792759 1.821992 3.242136 0.000000 5.483956 5.272274 7.794860 9.685848 9.020219 8.680106 9.498589 10.427655 9.030287 4.559279 4.089192 7.422109 7.317124 4.925685 4.945721 4.282711 4.918587 4.826978 5.868213 7.629938 7.964782 7.946119 3.220365 3.709271 3.584895 7.956636 7.789168 7.100341 3.432779 2.472498 3.884690 0.964916 0.000000 4.095566 4.152489 6.754113 8.319881 7.683304 7.433036 8.288507 9.110504 7.723885 3.337747 3.097617 6.535870 6.432084 4.194051 3.931961 3.696765 3.548432 3.658718 4.490128 6.245573 6.618056 6.644373 1.751696 2.202122 2.120454 6.713398 6.668636 5.804431 3.271841 2.356435 3.482001 0.988722 1.564848 0.000000 3.876049 3.292667 7.252302 8.179883 7.300854 8.147901 9.082290 8.804462 8.122890 2.747741 1.782261 6.921571 6.383793 2.887552 2.990922 2.991136 5.225847 5.313546 6.117248 7.739308 7.844964 8.412690 3.993760 4.331976 3.466515 5.811079 5.707187 5.073781 3.774901 3.291874 4.447466 2.808499 3.500464 3.100738 0.000000 4.045520 3.648153 7.161966 8.423293 7.600832 8.081322 8.995430 9.090523 8.171661 2.975558 2.136106 6.806838 6.388290 3.136971 3.219108 2.933564 4.844166 4.876031 5.790190 7.496174 7.662013 8.083806 3.446670 3.833428 3.129071 6.231926 6.095476 5.438049 3.252643 2.586052 3.922454 1.846417 2.526536 2.256202 0.979044 0.000000 3.370655 3.672684 6.452319 7.454078 6.559541 7.438463 8.360710 8.027441 7.395989 3.023768 2.173803 6.088073 5.493715 1.933487 2.162531 2.160526 4.888643 4.880299 5.746847 7.312435 7.307615 8.011677 4.215999 4.335197 3.728373 5.041752 4.842387 4.370827 3.281600 3.031659 3.916960 3.102049 3.922420 3.389252 0.976793 1.536974 0.000000 4.304663 7.076872 3.088079 6.168445 5.818967 4.260683 4.856221 6.739387 4.916264 6.124008 6.030233 2.697258 3.128513 4.071449 3.921696 3.402582 2.760151 1.780972 3.180280 4.366205 4.160707 4.559424 4.736357 3.963996 5.181735 5.513671 5.088078 5.015183 2.770122 3.199496 1.796686 4.547292 5.174644 4.447849 5.817270 5.347079 5.242139 0.000000 5.207629 7.907497 3.512430 6.774836 6.529086 4.589473 5.032832 7.320654 5.369881 6.953333 6.878231 3.145589 3.763051 5.002422 4.883465 4.283112 3.338761 2.383559 3.623986 4.618955 4.439861 4.611982 5.294355 4.529943 5.857022 6.375678 5.945686 5.908602 3.391290 3.791457 2.427901 5.092796 5.592268 5.001817 6.646115 6.100283 6.117862 0.964951 0.000000 4.248994 7.344658 2.178208 5.463131 5.141071 3.577828 4.149111 5.947826 4.204263 6.417466 6.338383 1.706787 2.216566 3.983607 3.842850 3.476308 3.126007 2.235281 3.370082 4.282891 3.861708 4.553414 5.372467 4.549750 5.693748 4.943648 4.442849 4.595225 3.245599 3.833515 2.358100 5.273321 5.978369 5.180373 6.145192 5.814141 5.450212 0.992512 1.567151 0.000000 3.889363 6.891698 3.216588 4.507031 3.762556 4.558347 5.236327 4.642314 4.391814 6.188351 5.937995 2.794221 1.815839 2.734295 2.900281 3.136818 5.143951 4.749960 5.440145 6.181838 5.555442 6.873100 6.775054 6.165797 6.545463 2.812321 1.854960 3.043302 4.414969 5.101237 4.270292 6.444661 7.349799 6.516656 5.594557 5.854061 4.631252 4.346995 5.148133 3.647081 0.000000 3.408322 6.164474 3.686220 5.055655 4.233651 5.027213 5.794243 5.327005 4.918263 5.438694 5.095075 3.210897 2.311534 1.764351 2.085636 2.221770 4.786975 4.416444 5.245310 6.243278 5.748552 6.948181 6.085401 5.569173 5.828561 3.005401 2.182165 2.958057 3.665438 4.287648 3.674897 5.568050 6.474107 5.695004 4.631342 4.892869 3.663830 4.101300 4.975486 3.597290 0.987333 0.000000 0.984837 3.966872 4.016810 4.638055 4.034651 4.251901 5.202471 5.467483 4.267224 3.148823 3.463484 4.213123 4.014355 3.152183 2.228441 3.277418 1.767765 2.256382 2.244622 3.589952 3.674086 4.380458 3.037934 2.345521 2.827088 3.370947 3.574323 2.451868 4.084874 3.974758 3.755723 4.266225 5.155307 3.711065 4.236804 4.178110 3.787671 3.603475 4.446091 3.661832 4.181561 3.743513 0.000000 4.771063 7.586155 3.918887 5.161914 4.442826 5.321741 5.911715 5.146608 5.136218 6.917560 6.582292 3.399151 2.453659 3.258688 3.626748 3.656538 6.072845 5.631294 6.387512 7.107474 6.444281 7.776569 7.615539 7.047240 7.369435 3.499446 2.529501 3.857433 4.887926 5.641975 4.843989 7.053761 7.930915 7.225612 6.059646 6.370759 5.082981 5.050809 5.795486 4.339223 0.964926 1.563688 5.113046 0.000000 0.978280 2.535926 5.344612 5.324088 4.571122 5.579165 6.542377 6.112868 5.398244 1.823195 2.217455 5.474444 5.065915 3.108647 2.196534 3.520657 3.150924 3.693423 3.672571 4.921071 5.062841 5.754862 3.104570 2.870270 2.425033 3.498325 3.858672 2.537524 4.644121 4.378571 4.629232 4.250603 5.140470 3.736691 3.378573 3.593344 3.093125 4.940006 5.825319 5.025384 4.685471 4.090091 1.566469 5.511215 0.000000 H30O15 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 0 239.99100000000004 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/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2482,-.3489,-1.4797;-3.0995,-.3579,-3.5254;2.9531,.0713,1.492;4.2411,-.7298,-1.8001;3.3989,-1.2468,-1.7437;3.8748,1.0168,.2407;4.7306,1.2987,.5878;4.9416,-1.3668,-1.613;4.0769,.3872,-.4965;-2.7674,-.1448,-2.6452;-3.2256,-.7451,-2.0109;2.43,-.3675,2.1954;2.117,-1.2128,1.8113;-1.158,-2.0507,.5267;-.8357,-1.4375,-.1726;-1.4354,-1.4637,1.2698;-.0776,2.0344,-.1152;.0332,1.8,.8321;.7672,2.4598,-.3854;2.3707,3.0567,-.8552;2.9586,2.3778,-.4536;2.5777,3.8779,-.3924;-2.6877,2.1925,-1.0728;-1.759,2.2077,-.7616;-2.7182,1.4701,-1.7302;1.9006,-2.0914,-1.6011;1.8508,-2.4262,-.6839;1.1561,-1.4559,-1.653;-2.0118,-.3609,2.5222;-2.7006,.118,2.0179;-1.2473,.2498,2.5734;-3.966,.788,.8911;-4.747,1.2514,1.2173;-3.5493,1.381,.2185;-3.7963,-1.61,-.5609;-3.9911,-.8189,-.018;-2.9421,-1.926,-.208;.2665,1.2146,2.4978;.4534,1.8739,3.1772;1.074,.641,2.4351;1.4279,-2.7329,1.096;.4567,-2.5934,.9865;-.1573,.5125,-1.0111;1.5332,-3.5809,1.5441;-1.0588,-.274,-2.0223; 0.3581605 0.2025907 0.1963593 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= 855 RedAO= T EigKep= 7.18D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 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= 932 932 932 932 932 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24129498386 -1147.26913415791 -0.027839174058 -1147.26924299369 -0.000108835780 -1147.26926268516 -0.000019691467 -1147.26927307024 -0.000010385078 -1147.26927315143 -0.000000081187 -1147.26927317461 -0.000000023185 -1147.26927317499 -0.000000000378 -1147.26927317 8 1.143217547433e+03 -5.581099018564e+03 1.856509760056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 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. PT3588.700S Thu Jul 18 20:17:32 2024 -19.12933 -19.12869 -19.12833 -19.12742 -19.12734 -19.12336 -19.12185 -19.11686 -19.11663 -19.11585 -19.11483 -19.11476 -19.11355 -19.11348 -19.11125 -1.02799 -1.02421 -1.02021 -1.01932 -1.01614 -1.01242 -1.01081 -1.00771 -1.00355 -0.99938 -0.99874 -0.99325 -0.99316 -0.98993 -0.98502 -0.54415 -0.54015 -0.53909 -0.53797 -0.53711 -0.53185 -0.52811 -0.52744 -0.52709 -0.52630 -0.52601 -0.52469 -0.52240 -0.52007 -0.51751 -0.44884 -0.43645 -0.42971 -0.42896 -0.41574 -0.41220 -0.40488 -0.40017 -0.39931 -0.39057 -0.38832 -0.38341 -0.37544 -0.37321 -0.36228 -0.33172 -0.32957 -0.32849 -0.32739 -0.32584 -0.32253 -0.32225 -0.32088 -0.32053 -0.31953 -0.31765 -0.31677 -0.31659 -0.31462 -0.31341 -0.00206 0.02124 0.03523 0.03802 0.05187 0.06323 0.06386 0.07208 0.08674 0.09119 0.09420 0.09905 0.10880 0.11163 0.11543 0.11833 0.12204 0.12864 0.13689 0.13768 0.14231 0.14452 0.14626 0.14965 0.15472 0.16255 0.16613 0.17260 0.17905 0.18027 0.18569 0.18827 0.19097 0.19505 0.19592 0.20104 0.20673 0.21087 0.21232 0.21776 0.22029 0.22354 0.22772 0.22879 0.23685 0.24282 0.24464 0.24754 0.25034 0.25491 0.26021 0.26168 0.26274 0.26881 0.27004 0.27427 0.27560 0.27671 0.28402 0.28628 0.28899 0.28957 0.29246 0.29519 0.29869 0.30108 0.30149 0.30577 0.30764 0.31158 0.31644 0.31968 0.32283 0.33645 0.34409 0.35758 0.38229 0.40169 0.40728 0.42157 0.42981 0.44192 0.45319 0.45414 0.45709 0.46743 0.46889 0.47232 0.48825 0.49031 0.49496 0.50337 0.50908 0.51254 0.51698 0.52056 0.52313 0.52996 0.53616 0.53952 0.54267 0.55070 0.55817 0.55974 0.56320 0.56744 0.57009 0.57860 0.58235 0.58896 0.59348 0.59794 0.60493 0.60844 0.61376 0.62071 0.62215 0.63094 0.63726 0.64760 0.65866 0.66308 0.66641 0.66851 0.67704 0.68286 0.68780 0.69219 0.70062 0.70733 0.71517 0.71975 0.72223 0.72768 0.74515 0.75694 0.76402 0.77439 0.77904 0.78298 0.78567 0.79830 0.80002 0.80266 0.81323 0.81751 0.82155 0.82466 0.83360 0.83607 0.84419 0.84569 0.85190 0.85679 0.86465 0.87062 0.87214 0.87602 0.88420 0.88538 0.89410 0.89533 0.90128 0.90214 0.91016 0.91395 0.92030 0.92471 0.92532 0.93110 0.93553 0.94159 0.94601 0.94726 0.95421 0.95813 0.96386 0.97087 0.97274 0.97445 0.98108 0.98908 0.99454 0.99988 1.00164 1.00485 1.00793 1.01037 1.02071 1.02343 1.02839 1.03274 1.03819 1.04181 1.04822 1.05032 1.05583 1.05979 1.06378 1.06768 1.07191 1.07274 1.08221 1.08270 1.08709 1.09286 1.10117 1.10717 1.11017 1.11028 1.11397 1.11985 1.12744 1.13445 1.13458 1.14348 1.14544 1.14728 1.15662 1.15771 1.16554 1.17140 1.17751 1.17871 1.18626 1.18821 1.19929 1.20730 1.21618 1.21892 1.22539 1.23044 1.23611 1.24024 1.24457 1.25180 1.25364 1.25946 1.27039 1.27372 1.28815 1.29144 1.29670 1.31300 1.31741 1.32159 1.32839 1.33372 1.34488 1.35591 1.36097 1.36379 1.37385 1.37847 1.38375 1.38866 1.39751 1.40069 1.41008 1.42595 1.43100 1.44161 1.44617 1.45290 1.46282 1.47133 1.47820 1.48188 1.49358 1.49652 1.50095 1.51972 1.52138 1.53298 1.53818 1.54281 1.54789 1.55369 1.56432 1.56619 1.57287 1.57714 1.58444 1.59626 1.59872 1.60662 1.61479 1.61965 1.63474 1.64571 1.65146 1.66268 1.67837 1.68393 1.69975 1.71503 1.72434 1.73470 1.74445 1.74960 1.76769 1.77729 1.79206 1.80569 1.82238 1.83547 1.84980 1.85300 1.87491 1.89003 1.90837 1.92772 1.93766 1.95372 1.96963 2.01388 2.03348 2.05911 2.06643 2.07342 2.09559 2.09828 2.11657 2.14455 2.15857 2.17969 2.19080 2.19901 2.21419 2.22771 2.24829 2.26096 2.26617 2.27084 2.27414 2.27604 2.29244 2.31228 2.31867 2.33442 2.33885 2.34646 2.37251 2.43131 2.45082 2.70500 2.72519 2.73604 2.73700 2.74443 2.74776 2.75298 2.75809 2.77277 2.79568 2.79917 2.80648 2.81665 2.82622 2.85503 2.86327 2.87120 2.87421 2.88013 2.89358 2.89743 2.91898 2.93840 2.96728 2.98117 2.99296 2.99664 3.01982 3.04074 3.08301 3.09495 3.13242 3.14965 3.15439 3.15730 3.17247 3.18331 3.19884 3.20248 3.20748 3.21569 3.23158 3.23467 3.23811 3.24252 3.25900 3.26938 3.28276 3.28562 3.29110 3.30106 3.31570 3.32330 3.32716 3.33295 3.34024 3.34719 3.34988 3.35324 3.36396 3.36948 3.37854 3.39335 3.40273 3.40554 3.41596 3.42630 3.42744 3.43076 3.43345 3.44158 3.45296 3.45689 3.45826 3.46753 3.46964 3.47685 3.48229 3.48784 3.49348 3.49446 3.49890 3.50611 3.50912 3.51101 3.52429 3.53506 3.53952 3.54625 3.54739 3.55141 3.56857 3.57040 3.58568 3.59036 3.59459 3.60544 3.61324 3.61739 3.62827 3.64374 3.65287 3.66129 3.70458 3.78690 3.82206 3.82980 3.83804 3.83899 3.85015 3.85767 3.88073 3.91738 3.92692 3.95834 3.97215 3.98243 3.99501 4.00328 4.01611 4.02535 4.03210 4.03260 4.04602 4.04764 4.05064 4.07535 4.08049 4.13072 4.14028 4.15332 4.15771 4.16544 4.17221 4.17538 4.17606 4.19001 4.19745 4.20220 4.21826 4.22717 4.23282 4.23780 4.24645 4.26378 4.26836 4.26979 4.28979 4.29977 4.32157 4.33594 4.34260 4.35259 4.35503 4.35722 4.36575 4.37124 4.39012 4.40254 4.41267 4.42410 4.43458 4.44079 4.44738 4.48822 4.63433 4.64306 4.64732 4.64970 4.65172 4.65961 4.66949 4.71820 4.72980 4.74329 4.76370 4.77922 4.78670 4.83602 4.84091 4.84751 4.85189 4.85984 4.86189 4.86976 4.88003 4.88812 4.88939 4.89035 4.90072 4.91076 4.91308 4.95478 4.96203 4.98051 5.04180 5.05079 5.05362 5.05946 5.06144 5.07827 5.08397 5.08863 5.11507 5.14588 5.16049 5.16974 5.17516 5.17794 5.18301 5.19410 5.20662 5.21826 5.22365 5.22634 5.24334 5.24841 5.25502 5.26101 5.27200 5.27739 5.28005 5.28276 5.28487 5.29808 5.30251 5.30544 5.30905 5.32035 5.32448 5.32942 5.33365 5.34121 5.34530 5.35157 5.35731 5.36220 5.36826 5.37839 5.38072 5.38547 5.39315 5.39879 5.41109 5.41617 5.42018 5.42984 5.43263 5.43667 5.43907 5.44276 5.44839 5.45885 5.46331 5.47068 5.47682 5.47793 5.48611 5.49339 5.50355 5.51169 5.51578 5.54020 5.54662 5.55262 5.55888 5.56081 5.56862 5.57440 5.57986 5.58025 5.58335 5.58620 5.58768 5.59145 5.59609 5.60010 5.60380 5.60883 5.61598 5.61989 5.62255 5.63751 5.64157 5.64705 5.66925 5.67699 5.68844 5.69355 5.70296 5.71056 5.71317 5.72203 5.74173 5.74455 5.75471 5.76569 5.78185 5.79702 5.80331 5.81009 5.82780 5.85502 5.86904 5.88421 5.89037 5.91603 5.93166 5.94086 5.95135 5.95538 5.97769 5.98396 5.99705 6.04241 6.92753 6.94694 6.95691 6.96005 6.96521 6.96676 6.97486 6.98751 6.99256 7.00498 7.00812 7.01261 7.01735 7.02075 7.02733 7.03027 7.03699 7.04600 7.04773 7.06134 7.07218 7.07552 7.08482 7.10479 7.11139 7.13251 7.15344 7.15738 7.16438 7.20392 14.36602 14.37133 14.37974 14.38167 14.38427 14.38787 14.38997 14.39313 14.39535 14.39737 14.40062 14.40221 14.40761 14.40913 14.41162 14.41304 14.41653 14.41811 14.42183 14.42421 14.42666 14.42820 14.43416 14.43747 14.44274 14.44686 14.44983 14.45245 14.45571 14.45908 14.46491 14.46615 14.47118 14.47477 14.48336 14.48788 14.49058 14.49436 14.49785 14.50700 14.51180 14.52175 14.53928 14.57802 14.62034 14.66671 14.66897 14.67151 14.67409 14.67692 14.68294 14.68840 14.69338 14.70170 14.70897 14.71093 14.71996 14.72547 14.73922 14.81702 15.05155 15.05290 15.05924 15.06015 15.06111 15.06769 15.06951 15.07053 15.07293 15.07721 15.07950 15.08740 15.08795 15.08948 15.09691 50.00727 50.02202 50.02524 50.03088 50.03313 50.04764 50.04869 50.06246 50.06480 50.07605 50.08657 50.09685 50.10792 50.11601 50.16280 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.877107 0.325663 0.445844 -0.847311 0.530372 -0.789026 0.292832 0.299322 0.517105 -0.748260 0.436416 -0.906385 0.459828 -0.999511 0.522254 0.490626 -0.919247 0.450572 0.482406 -0.817951 0.503790 0.298130 -0.822463 0.430895 0.385030 -0.872522 0.407235 0.449808 -0.899246 0.432162 0.446312 -0.768341 0.315667 0.463503 -0.790058 0.400453 0.375950 -0.809707 0.303866 0.509338 -0.785003 0.490217 0.472476 0.311762 0.402305 -0.00000 4.7909 3.1669 3.2709 6.6092 -78.2766 -96.7991 -109.0474 -3.6349 16.7712 12.1057 16.4311 -2.0913 -14.3397 -3.6349 16.7712 12.1057 134.7458 7.6020 -32.6762 94.3982 57.7649 24.1743 -58.1340 18.6135 75.4159 -11.3103 -3116.7728 -1528.1983 -1536.7062 -244.2199 -3.3053 60.7164 -12.0505 280.5474 120.9346 -939.7375 -1023.6419 -544.3122 170.2876 45.6489 13.5230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF185 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2692732 RMSD=6.807e-09 Dipole=1.2026121,-1.4874014,-1.7614248 Quadrupole=8.8892686,-5.8421287,-3.0471399,2.3756826,-12.3250614,12.5567737 PG=C01 [X(H30O15)] 0 0.1125133494 0.1757134192 1.5295250974 0 -2.2345272085 0.6255846626 4.0993138784 0 2.5171712838 -0.6151651889 -2.0549303683 0 4.5076557424 -0.7044558633 0.9730686165 0 3.8544795104 0.0200224347 1.1410166235 0 3.3184384746 -1.9533522489 -1.1186629727 0 3.9859700394 -2.3953283604 -1.6585138008 0 5.321922893 -0.2555646347 0.7141879013 0 3.8134578383 -1.5220403538 -0.3773616751 0 -2.1287276177 0.4706867193 3.1531421951 0 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