Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF4 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:2.8548,3.4698,-1.29;-1.212,2.9249,.6522;.4152,2.1092,-.3646;3.3132,-.4227,.395;4.2728,-.467,.4529;2.6188,.7628,-1.9168;2.7589,1.7171,-1.7499;3.1247,.0162,-.4712;1.6666,.6369,-1.7769;-2.1816,2.8303,.7223;-2.5229,3.7207,.8465;.6027,2.8432,.2438;1.0773,2.3884,.98;-2.6281,1.1548,-1.5371;-2.591,1.8241,-.831;-3.0636,.3872,-1.1145;-1.9411,-3.1024,-.5418;-1.3002,-2.8429,-1.2265;-1.3896,-3.1744,.2578;-2.8495,.4437,2.0918;-2.7089,1.3242,1.7001;-3.2206,-.0867,1.3608;-3.6003,-1.0372,-.155;-4.492,-1.3691,-.2952;-2.994,-1.8065,-.3022;2.1211,-2.9306,-.1009;2.5633,-2.0851,.11;1.5863,-2.7287,-.892;-.1104,.281,-1.0732;-1.0135,.5943,-1.3252;-.1826,.0293,-.1221;-.0114,-3.0429,1.5181;.1446,-3.5866,2.296;.8231,-3.0656,.9851;-.2966,-.3428,1.5966;-.2273,-1.318,1.6748;-1.2142,-.0988,1.857;.2684,-2.2091,-2.0746;.1451,-1.2739,-1.7937;.4241,-2.1785,-3.0233;1.8356,1.2833,2.1204;2.4781,.8003,1.5696;3.5849,3.4975,-.6644;1.0588,.688,2.1074;2.0589,3.3987,-.7274; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372099/Gau-32236.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372099/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF4/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/ CONF4 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 R53 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 7 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 45 41 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.8146 0.9619 0.9772 0.9767 1.8619 0.9717 0.9624 0.9892 1.8458 1.8902 0.9789 1.7038 0.9706 1.9441 0.9616 1.8955 1.8715 0.9869 1.8364 1.7598 0.9736 0.9785 1.7222 1.7993 0.9731 0.974 1.6868 1.8924 1.8722 0.9739 0.9764 1.7388 1.829 0.9617 0.9905 0.9772 0.976 1.6978 1.8454 0.9886 0.9865 1.7327 1.7622 0.9618 0.9905 1.7453 0.9809 0.9846 1.7777 0.9842 0.9619 0.9745 0.9788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 7 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 2 3 3 13 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 13 13 42 4 35 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 44 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 45 13 45 45 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 41 41 103.4591 91.8657 104.2377 105.2546 111.8977 115.6527 100.7787 99.9563 119.9444 103.8847 104.0199 96.4432 105.7777 101.9502 113.2766 121.3815 125.2844 86.5644 88.9956 108.9833 151.1186 102.2254 92.8836 98.7742 104.0679 95.6712 96.2471 102.9676 107.8244 107.0692 161.9065 164.6377 104.1806 95.2843 94.986 88.2035 118.1738 110.671 119.5151 113.5564 106.1256 104.1251 106.0675 96.6599 133.2123 117.561 83.049 105.0559 108.2424 100.5256 128.6168 104.8494 92.2219 106.5959 120.4105 100.0934 106.4452 105.4252 96.2314 106.9235 119.9818 119.401 102.149 94.963 125.9349 100.0241 121.691 105.7609 103.239 91.7979 102.3713 164.4335 164.0612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 10 1 4 6 12 10 14 10 20 17 4 26 14 29 26 32 20 29 1 10 1 4 6 12 10 14 10 20 17 4 26 14 29 26 32 20 29 1 2 7 8 9 13 15 16 21 22 25 27 28 30 31 34 36 37 39 45 2 7 8 9 13 15 16 21 22 25 27 28 30 31 34 36 37 39 45 12 6 6 29 41 14 23 20 23 23 26 38 29 35 32 35 35 38 12 12 6 6 29 41 14 23 20 23 23 26 38 29 35 32 35 35 38 12 17 2 2 13 6 1 4 4 1 1 10 1 2 2 2 4 2 4 4 17 2 2 13 6 1 4 4 1 1 10 1 2 2 2 4 2 4 4 -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 -2 170.3145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.2097 174.7151 171.5379 172.4617 173.0984 170.3786 169.6028 169.5074 179.2166 176.8211 178.3031 174.5613 177.6914 172.5467 173.8638 173.7203 177.4233 168.2536 173.2891 181.9599 183.5594 190.955 188.7258 166.6888 176.4465 185.8835 176.6175 180.4858 176.0786 194.3863 174.4437 181.3096 174.1375 171.7746 185.5365 171.9151 186.7187 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 43 43 45 45 7 7 7 43 43 43 5 5 27 27 42 42 5 5 8 8 42 42 7 7 7 8 8 8 11 11 11 15 15 15 21 21 21 5 8 27 2 2 11 11 21 21 2 2 11 11 15 15 2 2 3 3 45 45 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 36 37 13 44 13 42 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 41 41 41 41 6 6 6 6 12 12 12 12 12 12 6 6 6 6 6 6 26 26 26 26 26 26 29 29 29 29 29 29 12 12 12 12 12 12 12 12 12 42 42 42 14 14 14 14 14 14 20 20 20 20 20 20 41 41 41 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 44 44 44 42 42 44 44 8 9 8 9 2 3 13 2 3 13 7 9 7 9 7 9 28 34 28 34 28 34 30 31 39 30 31 39 3 13 45 3 13 45 3 13 45 41 41 41 16 30 16 30 16 30 22 37 22 37 22 37 42 44 42 44 42 44 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 41 41 41 4 4 35 35 30.9417 129.8592 -73.5808 25.3368 -110.4016 -24.8342 77.3527 147.4657 -126.9669 -24.7801 -78.0641 176.3304 164.7761 59.1707 42.6173 -62.9882 -125.9381 133.696 -14.93 -115.2959 92.2272 -8.1388 61.3047 -89.8631 171.3771 165.0492 13.8814 -84.8784 -143.4263 115.3774 -56.4959 -17.137 -118.3333 69.7934 70.9062 -30.2901 157.8366 -161.334 86.2925 -22.3855 122.3743 26.5921 -120.4274 143.7904 9.6779 -86.1043 -109.7667 -14.9529 117.1906 -147.9956 -9.1727 85.6412 141.3895 39.0065 50.8191 -51.5639 -43.0165 -145.3995 -13.2004 109.2806 -126.74 82.7 -154.8189 -30.8395 -94.7445 57.1827 162.7392 160.7841 -47.2887 58.2679 -16.6201 96.3615 17.4493 -96.0845 -5.4119 -102.4287 124.1947 104.618 7.6012 -125.7754 32.6232 -68.7626 177.6797 -160.9816 -34.8271 66.2268 11.3085 -110.0052 121.94 -83.8384 154.8479 26.7931 -52.2397 -164.0148 51.0619 52.1894 -59.5856 155.491 121.1852 -98.9981 27.7226 15.4685 155.2853 -77.994 -123.7268 -27.5849 88.2348 -17.6835 78.4585 -165.7218 -90.7072 155.6059 33.08 110.5047 -3.1822 -125.7081 -2.3729 -116.0598 121.4143 171.2034 68.7685 -59.096 -54.7764 -157.2113 74.9242 54.0518 -48.3831 -176.2476 -52.7284 58.0861 -156.1142 167.9196 -81.2658 64.5338 52.3367 163.1512 -51.0491 -6.6657 106.3989 -118.2977 -84.1425 10.7106 48.7931 -55.1795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1476.5162328811 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= 7.01D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00203 0.00285 0.00342 0.00353 0.00411 0.00418 0.00448 0.00497 0.00562 0.00579 0.00606 0.00720 0.00760 0.00788 0.00829 0.00918 0.01014 0.01051 0.01233 0.01421 0.01465 0.01573 0.01732 0.01793 0.01981 0.02299 0.02478 0.02710 0.02970 0.03062 0.03134 0.03240 0.03403 0.03480 0.03572 0.03699 0.03764 0.03919 0.03991 0.04062 0.04149 0.04243 0.04315 0.04446 0.04471 0.04605 0.04647 0.04706 0.04792 0.04871 0.04967 0.05041 0.05125 0.05210 0.05311 0.05333 0.05391 0.05435 0.05499 0.05581 0.05637 0.05690 0.05777 0.05822 0.05904 0.05948 0.06041 0.06077 0.06096 0.06225 0.06250 0.06288 0.06454 0.06541 0.06615 0.06641 0.06749 0.06931 0.07084 0.07111 0.07224 0.07290 0.07414 0.07573 0.07675 0.07844 0.08159 0.08246 0.08504 0.08703 0.09146 0.09624 0.10711 0.11461 0.11765 0.12426 0.12740 0.14418 0.37011 0.39732 0.40980 0.41768 0.42577 0.43788 0.45020 0.45432 0.46081 0.46730 0.46997 0.47889 0.48180 0.48808 0.49085 0.49560 0.49932 0.50609 0.50739 0.50890 0.51255 0.51672 0.52845 0.53698 0.54991 0.55064 0.55085 0.55119 0.55127 0.58173 -2.69053364e-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 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3.49655 1.82393 1.85549 1.85664 3.44996 1.84772 1.82427 1.86920 3.48603 3.52591 1.85143 3.30265 1.84550 3.51068 1.82328 3.52498 3.47826 1.86164 3.44847 3.43361 1.84716 1.85081 3.34598 3.43995 1.84827 1.84707 3.27742 3.49735 3.50393 1.84764 1.84960 3.36587 3.45369 1.82318 1.87025 1.85141 1.85010 3.29445 3.47606 1.86510 1.86654 3.33570 3.34487 1.82281 1.86946 3.37814 1.85213 1.85981 3.36818 1.86251 1.82356 1.84864 1.85529 1.91396 1.58435 1.83272 1.84792 1.98115 2.07159 1.73198 1.77726 1.99634 1.80549 1.82100 1.69110 1.85698 1.81202 1.99305 2.15436 2.18768 1.40901 1.58011 1.92527 2.56527 1.78409 1.66270 1.74838 1.83010 1.65745 1.68692 1.80463 1.89637 1.93171 2.89632 2.89832 1.83265 1.68996 1.64546 1.42659 2.11167 1.95847 2.12171 1.96665 1.85551 1.82948 1.91501 1.71716 2.34162 2.06630 1.42737 1.83324 1.85490 1.72818 2.29158 1.80240 1.51337 1.86670 2.17207 1.71936 1.93185 1.82208 1.63488 1.87225 2.06961 2.09703 1.70299 1.69953 2.22245 1.73946 2.14359 1.85553 1.80055 1.58335 1.79548 2.90747 2.91616 2.92832 2.98336 3.01610 3.03875 2.97193 2.99283 2.98728 2.99610 2.99480 3.10001 3.08893 3.12783 3.02888 3.06397 2.97688 2.97910 2.99528 3.06096 2.98524 3.03641 3.18595 3.24325 3.28091 3.32280 2.96429 3.10429 3.19573 3.03995 3.13950 3.08796 3.32754 3.03411 3.15962 2.99806 3.00798 3.24146 2.92231 3.31583 0.56851 2.29575 -1.26581 0.46143 -2.03401 -0.42453 1.36533 2.36111 -2.31260 -0.52274 -1.33872 3.09806 2.87729 1.03088 0.85428 -0.99213 -2.21966 2.25379 -0.27275 -2.08249 1.59159 -0.21815 1.08983 -1.66752 2.93360 2.90695 0.14961 -1.53246 -2.55872 1.95327 -0.93234 -0.28287 -2.05406 1.34352 1.15018 -0.62101 2.77657 -2.89550 1.36875 -0.48059 2.11061 0.43458 -2.07540 2.53175 0.13921 -1.53682 -1.88993 -0.23632 2.04249 -2.58708 -0.13099 1.52262 2.53659 0.74619 0.93612 -0.85428 -0.74007 -2.53047 -0.18440 1.93806 -2.11600 1.48056 -2.68016 -0.45104 -1.67925 1.05560 2.85925 2.76814 -0.78020 1.02345 -0.40605 1.64673 0.26980 -1.75809 -0.17003 -1.72903 2.17609 1.79174 0.23275 -2.14532 0.62883 -1.13106 3.10897 -2.74511 -0.52335 1.18667 0.14187 -1.97684 2.06743 -1.54299 2.62148 0.38256 -0.86867 -2.89740 0.85839 0.96888 -1.05985 2.69595 2.09518 -1.70897 0.57481 0.22193 2.70096 -1.29845 -2.18844 -0.47581 1.56697 -0.25104 1.46159 -2.77881 -1.54208 2.72513 0.59636 1.90424 -0.11173 -2.24050 -0.02276 -2.03874 2.11567 2.91768 1.21183 -1.04534 -1.01665 -2.72250 1.30351 0.85594 -0.84991 -3.10709 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-0.00002 0.00001 -0.00038 -0.00000 -0.00001 -0.00004 0.00016 0.00029 -0.00003 0.00014 -0.00001 0.00006 -0.00001 -0.00010 0.00008 -0.00000 0.00038 -0.00014 -0.00001 0.00003 0.00018 -0.00027 -0.00002 -0.00003 -0.00081 -0.00001 0.00054 -0.00000 0.00003 0.00040 -0.00027 -0.00002 0.00004 -0.00001 -0.00002 0.00006 0.00025 0.00001 0.00003 -0.00049 -0.00044 -0.00001 -0.00002 -0.00021 0.00002 -0.00004 0.00028 0.00005 -0.00001 -0.00005 -0.00001 -0.00071 -0.00022 -0.00006 0.00014 -0.00018 0.00041 0.00017 0.00040 -0.00077 -0.00009 -0.00002 0.00059 0.00003 0.00023 -0.00023 0.00052 -0.00055 0.00020 -0.00016 0.00060 -0.00032 0.00001 0.00001 -0.00022 -0.00003 0.00010 -0.00039 -0.00005 0.00056 -0.00043 0.00069 -0.00055 -0.00004 0.00018 -0.00041 0.00003 -0.00015 0.00004 -0.00040 0.00027 0.00018 -0.00004 0.00006 0.00015 -0.00024 0.00036 -0.00021 -0.00005 -0.00006 0.00014 0.00037 0.00031 -0.00020 0.00006 -0.00038 -0.00026 0.00012 0.00028 0.00009 0.00008 -0.00042 -0.00001 -0.00029 0.00023 -0.00019 -0.00028 0.00041 0.00008 0.00033 -0.00008 0.00003 0.00016 -0.00008 0.00012 -0.00011 -0.00058 -0.00013 -0.00010 -0.00009 0.00052 -0.00022 0.00025 -0.00044 0.00014 0.00008 -0.00020 0.00011 0.00009 0.00016 -0.00015 0.00052 0.00021 0.00005 0.00015 0.00004 0.00037 0.00011 -0.00025 0.00003 0.00010 0.00026 -0.00010 -0.00040 -0.00001 -0.00001 0.00013 -0.00021 0.00003 0.00032 -0.00033 -0.00027 -0.00074 -0.00017 -0.00053 0.00004 0.00036 0.00025 0.00027 0.00111 0.00099 0.00102 -0.00032 -0.00040 -0.00036 -0.00043 0.00039 0.00032 -0.00002 -0.00020 0.00011 -0.00008 0.00042 0.00023 0.00058 0.00024 0.00021 0.00058 0.00024 0.00022 -0.00073 -0.00070 -0.00090 0.00011 0.00014 -0.00007 0.00043 0.00045 0.00025 -0.00092 -0.00158 -0.00173 -0.00077 -0.00037 -0.00015 0.00026 -0.00053 -0.00012 0.00010 -0.00032 0.00110 0.00068 0.00044 0.00002 -0.00022 -0.00023 -0.00006 -0.00007 -0.00003 -0.00004 -0.00014 -0.00063 -0.00045 -0.00004 -0.00053 -0.00035 0.00006 0.00028 0.00041 0.00011 0.00033 0.00046 -0.00123 -0.00150 -0.00147 -0.00189 0.00073 0.00071 0.00070 0.00067 0.00065 0.00064 0.00127 0.00156 0.00134 0.00079 0.00164 0.00132 0.00018 0.00044 0.00022 0.00004 0.00030 0.00008 0.00022 0.00002 0.00038 0.00015 -0.00005 0.00031 -0.00002 0.00072 0.00019 -0.00005 0.00070 0.00017 -0.00009 0.00008 0.00019 0.00002 0.00018 0.00029 0.00002 -0.00030 -0.00038 -0.00013 -0.00046 -0.00054 -0.00012 -0.00045 -0.00053 0.00002 0.00032 -0.00021 -0.00027 0.00003 -0.00051 -0.00034 -0.00003 -0.00057 -0.00015 0.00028 -0.00024 -0.00013 0.00030 -0.00022 0.00017 0.00060 0.00008 0.00115 0.00121 0.00077 0.00152 0.00153 -0.00093 -0.00125 3.49707 1.82393 1.85547 1.85665 3.44959 1.84771 1.82426 1.86916 3.48619 3.52620 1.85140 3.30279 1.84549 3.51073 1.82328 3.52488 3.47835 1.86163 3.44885 3.43347 1.84714 1.85084 3.34616 3.43968 1.84826 1.84705 3.27661 3.49733 3.50447 1.84764 1.84963 3.36628 3.45342 1.82316 1.87029 1.85140 1.85008 3.29451 3.47631 1.86511 1.86656 3.33520 3.34443 1.82280 1.86945 3.37793 1.85215 1.85977 3.36846 1.86256 1.82355 1.84859 1.85529 1.91325 1.58413 1.83266 1.84806 1.98097 2.07200 1.73215 1.77766 1.99557 1.80540 1.82098 1.69169 1.85701 1.81225 1.99282 2.15488 2.18713 1.40921 1.57995 1.92586 2.56495 1.78410 1.66271 1.74816 1.83007 1.65756 1.68653 1.80458 1.89693 1.93128 2.89702 2.89776 1.83261 1.69014 1.64505 1.42662 2.11153 1.95851 2.12131 1.96692 1.85569 1.82944 1.91506 1.71731 2.34138 2.06666 1.42716 1.83319 1.85484 1.72832 2.29196 1.80271 1.51317 1.86675 2.17169 1.71910 1.93197 1.82235 1.63497 1.87233 2.06920 2.09703 1.70270 1.69976 2.22226 1.73919 2.14400 1.85561 1.80088 1.58327 1.79552 2.90763 2.91607 2.92844 2.98325 3.01553 3.03861 2.97183 2.99274 2.98780 2.99588 2.99506 3.09957 3.08908 3.12791 3.02869 3.06408 2.97697 2.97926 2.99513 3.06148 2.98544 3.03646 3.18610 3.24329 3.28128 3.32291 2.96404 3.10432 3.19584 3.04021 3.13940 3.08756 3.32753 3.03410 3.15975 2.99785 3.00801 3.24179 2.92198 3.31556 0.56778 2.29558 -1.26634 0.46146 -2.03365 -0.42429 1.36560 2.36222 -2.31161 -0.52172 -1.33904 3.09766 2.87693 1.03045 0.85467 -0.99181 -2.21968 2.25358 -0.27264 -2.08257 1.59201 -0.21792 1.09041 -1.66728 2.93381 2.90753 0.14985 -1.53225 -2.55945 1.95257 -0.93324 -0.28276 -2.05392 1.34346 1.15060 -0.62056 2.77682 -2.89642 1.36717 -0.48231 2.10983 0.43421 -2.07555 2.53201 0.13868 -1.53694 -1.88983 -0.23664 2.04359 -2.58640 -0.13055 1.52264 2.53637 0.74596 0.93606 -0.85435 -0.74010 -2.53051 -0.18453 1.93743 -2.11645 1.48052 -2.68070 -0.45139 -1.67919 1.05588 2.85966 2.76824 -0.77987 1.02391 -0.40729 1.64523 0.26833 -1.75999 -0.16931 -1.72832 2.17679 1.79241 0.23340 -2.14468 0.63010 -1.12950 3.11031 -2.74433 -0.52171 1.18799 0.14205 -1.97640 2.06765 -1.54296 2.62178 0.38264 -0.86845 -2.89739 0.85877 0.96903 -1.05990 2.69626 2.09515 -1.70825 0.57499 0.22188 2.70166 -1.29828 -2.18853 -0.47573 1.56716 -0.25102 1.46178 -2.77851 -1.54205 2.72483 0.59597 1.90411 -0.11219 -2.24105 -0.02288 -2.03918 2.11514 2.91770 1.21216 -1.04556 -1.01693 -2.72247 1.30300 0.85560 -0.84994 -3.10765 -0.92606 1.03658 -2.69659 2.89103 -1.42951 1.12050 0.87190 2.83453 -0.89863 -0.09674 1.92756 -1.99937 -1.38663 0.25090 0.83918 -0.97070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001465 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.314027e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 7 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 45 41 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.8503 0.9652 0.9819 0.9825 1.8256 0.9778 0.9654 0.9891 1.8447 1.8658 0.9797 1.7477 0.9766 1.8578 0.9648 1.8653 1.8406 0.9851 1.8249 1.817 0.9775 0.9794 1.7706 1.8203 0.9781 0.9774 1.7343 1.8507 1.8542 0.9777 0.9788 1.7811 1.8276 0.9648 0.9897 0.9797 0.979 1.7433 1.8395 0.987 0.9877 1.7652 1.77 0.9646 0.9893 1.7876 0.9801 0.9842 1.7824 0.9856 0.965 0.9783 0.9818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 7 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 2 3 3 13 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 13 13 42 4 35 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 44 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 45 13 45 45 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 41 41 109.6616 90.7767 105.0071 105.8779 113.5115 118.6934 99.2349 101.8295 114.3818 103.447 104.3358 96.893 106.3969 103.8213 114.1935 123.4356 125.3446 80.7303 90.5336 110.3096 146.9791 102.2208 95.2659 100.175 104.8572 94.9652 96.6536 103.3976 108.654 110.6789 165.9471 166.0613 105.0031 96.8275 94.2776 81.7377 120.9899 112.2121 121.5648 112.6807 106.3127 104.8213 109.7219 98.3863 134.1651 118.3905 81.782 105.0369 106.278 99.0175 131.2981 103.2698 86.7099 106.9539 124.4505 98.512 110.687 104.3973 93.6719 107.2723 118.5802 120.1511 97.5742 97.376 127.337 99.664 122.8185 106.3138 103.1642 90.7193 102.8736 166.5856 167.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 10 1 4 6 12 10 14 10 20 17 4 26 14 29 26 32 20 29 1 10 1 4 6 12 10 14 10 20 17 4 26 14 29 26 32 20 29 2 7 8 9 13 15 16 21 22 25 27 28 30 31 34 36 37 39 45 2 7 8 9 13 15 16 21 22 25 27 28 30 31 34 36 37 39 12 6 6 29 41 14 23 20 23 23 26 38 29 35 32 35 35 38 12 12 6 6 29 41 14 23 20 23 23 26 38 29 35 32 35 35 38 17 2 2 13 6 1 4 4 1 1 10 1 2 2 2 4 2 4 4 17 2 2 13 6 1 4 4 1 1 10 1 2 2 2 4 2 4 -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 -2 167.7806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.9338 172.8099 174.1074 170.2793 171.4764 171.1586 171.6641 171.5895 177.6177 176.9829 179.2117 173.5422 175.5527 170.5624 170.6898 171.6171 175.3803 171.0415 173.9735 182.5416 185.8244 187.9822 190.3824 169.841 177.8628 183.102 174.1762 179.88 176.927 190.6541 173.8417 181.0328 171.7764 172.3443 185.7221 167.4362 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 43 43 45 45 7 7 7 43 43 43 5 5 27 27 42 42 5 5 8 8 42 42 7 7 7 8 8 8 11 11 11 15 15 15 21 21 21 5 8 27 2 2 11 11 21 21 2 2 11 11 15 15 2 2 3 3 45 45 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 36 37 13 44 13 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 41 41 41 6 6 6 6 12 12 12 12 12 12 6 6 6 6 6 6 26 26 26 26 26 26 29 29 29 29 29 29 12 12 12 12 12 12 12 12 12 42 42 42 14 14 14 14 14 14 20 20 20 20 20 20 41 41 41 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 44 44 44 42 42 44 8 9 8 9 2 3 13 2 3 13 7 9 7 9 7 9 28 34 28 34 28 34 30 31 39 30 31 39 3 13 45 3 13 45 3 13 45 41 41 41 16 30 16 30 16 30 22 37 22 37 22 37 42 44 42 44 42 44 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 41 41 41 4 4 35 32.5735 131.5369 -72.5256 26.4378 -116.5401 -24.3239 78.2278 135.2815 -132.5023 -29.9506 -76.703 177.5057 164.8567 59.0653 48.9466 -56.8447 -127.1771 129.1324 -15.6276 -119.3181 91.1914 -12.4991 62.4425 -95.5418 168.0828 166.5561 8.5718 -87.8036 -146.6041 111.9141 -53.419 -16.207 -117.6888 76.9781 65.9004 -35.5814 159.0855 -165.8998 78.4234 -27.5356 120.9288 24.8994 -118.9119 145.0587 7.9763 -88.0531 -108.2853 -13.5402 117.0259 -148.2289 -7.5051 87.24 145.3359 42.7536 53.6356 -48.9467 -42.4028 -144.9851 -10.5653 111.0426 -121.2379 84.8301 -153.562 -25.8426 -96.2137 60.4813 163.8229 158.6025 -44.7024 58.6392 -23.2652 94.3509 15.4585 -100.7314 -9.7423 -99.0661 124.6806 102.6592 13.3354 -122.9179 36.0296 -64.805 178.1308 -157.2834 -29.9857 67.991 8.1288 -113.2646 118.455 -88.407 150.1997 21.9193 -49.7713 -166.009 49.1821 55.5129 -60.7248 154.4663 120.0448 -97.9169 32.9339 12.7154 154.7537 -74.3955 -125.3886 -27.2619 89.7809 -14.3835 83.7432 -159.214 -88.3546 156.1385 34.1688 109.1052 -6.4018 -128.3714 -1.3042 -116.8111 121.2192 167.1709 69.433 -59.8938 -58.25 -155.9879 74.6854 49.0417 -48.6962 -178.0229 -53.0511 59.3751 -154.4897 165.6512 -81.9226 64.2126 49.9464 162.3725 -51.4923 -5.6088 110.3719 -114.5997 -79.5354 14.2879 48.1346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0518067889 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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6.296652 3.348344 3.494904 4.870693 5.787283 5.430575 5.687129 5.005413 4.631549 3.365883 4.239398 3.817307 3.513498 3.839854 3.540233 3.485142 3.795054 4.015745 3.398855 1.781144 2.131310 2.095357 3.262103 4.127938 3.224385 4.737335 4.611834 4.629652 3.138331 3.231926 2.228871 3.267095 3.888611 3.723109 0.984170 1.581770 0.000000 6.267882 6.012996 4.571942 4.372239 5.113016 3.733433 4.613595 4.006754 3.144024 6.279643 7.202287 5.508178 5.545452 4.508131 5.124394 4.361693 2.809564 1.850715 3.052892 5.820085 5.924794 5.320832 4.485416 5.157122 3.753743 2.807672 3.198720 1.839453 2.734772 3.174802 2.978207 3.833554 4.720088 3.358172 4.122828 3.918221 4.662609 0.000000 5.444996 5.069143 3.612324 4.025157 4.848660 3.123470 3.905447 3.562264 2.372692 5.374343 6.283717 4.562579 4.670059 3.734893 4.278251 3.720759 3.062004 2.205652 3.273787 5.203347 5.184546 4.775531 4.149120 4.925452 3.578666 3.100177 3.221964 2.227931 1.765174 2.250912 2.153599 3.959210 4.899801 3.556918 3.567036 3.588501 4.079066 0.985600 0.000000 6.416791 6.553824 5.032546 4.891625 5.546105 3.823388 4.714324 4.392728 3.351541 6.829737 7.713913 5.988921 6.127418 4.839975 5.545360 4.794649 3.530721 2.553951 3.907238 6.605724 6.639986 6.063586 5.086888 5.685621 4.408104 3.469204 3.829140 2.497771 3.256848 3.606953 3.712940 4.765627 5.627556 4.246180 5.020122 4.870719 5.538366 0.964986 1.561065 0.000000 4.302356 3.819838 2.998378 2.826530 3.450460 4.170238 4.083185 3.165766 3.922862 4.573430 5.216599 2.782702 1.816988 5.784172 5.357060 5.942873 6.226488 6.017536 5.682688 4.782589 4.588904 5.316306 6.369062 7.311995 6.201759 4.628444 3.873903 4.884173 3.831144 4.499202 3.245670 4.714030 5.159444 4.533424 2.748078 3.348552 3.374057 5.626991 4.958170 6.353533 0.000000 4.060583 4.413480 3.138015 1.865833 2.478479 3.528877 3.545416 2.283947 3.436524 5.204346 5.900428 3.113712 2.251235 6.022933 5.732229 6.199441 6.137570 5.809310 5.594137 5.408766 5.249478 5.814980 6.635137 7.588517 6.346624 3.970465 3.118676 4.273844 3.714916 4.533403 3.243271 4.578654 5.046335 4.198355 3.043727 3.476581 3.848567 5.181218 4.588757 5.853899 0.978261 0.000000 0.965180 4.974721 3.568545 4.228739 4.360490 3.284713 2.357312 3.661932 3.723482 5.936377 6.253501 3.240066 3.318867 6.727001 6.421532 7.406544 8.664874 8.060633 8.481579 7.692732 7.073404 8.016568 8.639380 9.568840 8.574880 6.724057 5.845186 6.635495 4.951130 5.497485 5.261000 8.036810 8.699859 7.538241 6.114234 6.811785 6.662207 6.836750 6.058146 7.034452 4.209334 3.932478 0.000000 4.825717 3.572459 2.902758 3.061402 3.841120 4.305097 4.380986 3.388479 3.862811 4.178612 4.927464 2.905475 2.076084 5.190172 4.808215 5.220731 5.351047 5.228134 4.795291 3.949173 3.878705 4.437447 5.477407 6.408655 5.291922 4.225502 3.630414 4.421622 3.353573 3.963064 2.591121 3.902387 4.395576 3.851544 1.782364 2.410151 2.430550 5.073758 4.430141 5.877133 0.981779 1.532597 4.894508 0.000000 0.981884 3.499975 2.147936 4.172265 4.629488 2.947226 2.106404 3.556480 2.965409 4.440962 4.799082 1.824852 2.221650 5.241942 4.889643 5.940800 7.568466 7.026984 7.459185 6.316735 5.643405 6.607425 7.243705 8.156732 7.271885 6.289152 5.511380 6.071454 3.744690 4.144248 4.080356 7.225686 7.963691 6.859337 5.042233 5.836454 5.455374 6.005340 5.117144 6.273329 3.628562 3.565987 1.544817 4.086221 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:-4.3532,-1.4302,-.9353;-.5283,-3.1829,.5133;-1.4631,-1.4969,-.2649;-2.6011,2.1009,.8113;-3.3794,2.6462,.9813;-2.7752,.8154,-1.5895;-3.3973,.0767,-1.4242;-2.7546,1.6772,-.0692;-1.8907,.4098,-1.5063;.3443,-3.6308,.4557;.1741,-4.5741,.5662;-1.9627,-2.0649,.3546;-2.0376,-1.4896,1.1508;1.4339,-2.3282,-1.8036;1.1207,-2.8989,-1.0744;2.2561,-1.9172,-1.4654;3.1412,1.683,-.7502;2.375,1.8368,-1.3383;2.8276,2.0029,.1186;2.3875,-2.0796,1.604;1.724,-2.6987,1.2402;2.9,-1.7731,.8285;3.6097,-.9986,-.667;4.5282,-1.1444,-.9239;3.4653,-.0199,-.6951;-.274,3.5525,.1442;-1.0901,3.0799,.4095;.0024,3.1249,-.6921;-.2185,-.2616,-1.0544;.3553,-.9786,-1.416;.1244,-.0939,-.1434;1.8295,2.5863,1.5682;2.0739,3.112,2.3392;1.0566,3.0364,1.1454;.6819,.0832,1.5272;1.162,.9297,1.6441;1.3362,-.6424,1.6451;.6941,2.1112,-2.0624;.3109,1.2337,-1.8288;.474,2.265,-2.9893;-1.9211,-.1528,2.3759;-2.2911,.618,1.9005;-5.0187,-1.1934,-.2776;-.9569,-.0691,2.2112;-3.5892,-1.7625,-.4156; 0.3146136 0.2712485 0.2021652 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= 523 520 520 520 523 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= 6.86D-05 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= 523 520 520 520 523 MxSgAt= 45 MxSgA2= 45. 1 1.13315194e-01 2.98458086e-03 8.81282238e-02 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 0.000338201 0.000316886 -0.003402097 0.004058692 0.000478576 -0.000370084 -0.001025080 -0.002918334 -0.002387337 -0.001953664 -0.000415799 0.001994803 0.003087054 -0.000539793 0.000804611 0.001398724 -0.001391294 -0.001753710 0.000857038 0.002241236 -0.000417070 -0.000056831 0.000450501 -0.001119484 -0.005205338 -0.001096447 0.001060488 -0.002114149 -0.003545667 -0.000418855 -0.001631099 0.003097342 0.000590881 -0.000771415 0.002025023 0.000133686 0.000258420 0.000174912 0.000571725 -0.000923019 0.000787995 -0.002590139 0.000223424 0.002444048 0.002541508 -0.001139233 -0.002049767 0.000894611 -0.002496478 -0.001310900 -0.000089607 0.002977458 0.000664503 -0.002732379 0.002253376 -0.000306114 0.003008558 -0.000858950 0.000047511 0.002437274 0.000470954 0.003178300 -0.001192073 -0.001099524 -0.001771042 -0.002283500 0.000916461 0.002812597 0.000884257 -0.003039189 -0.001050105 -0.000429089 0.000118521 -0.001105046 -0.000049696 0.001026900 -0.001729931 0.000480462 0.002061268 0.002324376 0.000786863 -0.002241346 0.000299668 -0.002601533 0.002630498 0.001409419 -0.000825682 0.000986546 -0.000414396 -0.000029709 0.000247197 0.000154717 0.000815698 -0.002445949 0.000290864 -0.001088689 0.000259921 -0.001782674 0.002516990 0.001048435 -0.000483229 -0.000087572 0.001459314 0.001133430 0.000042753 -0.000321099 -0.001096299 0.000233055 -0.000272849 -0.000437615 0.000148486 -0.000347593 -0.003490252 0.001615220 -0.000408698 0.003521380 0.000768036 0.000537312 -0.000383889 -0.003180037 0.001202937 0.002572385 0.002420531 0.002382256 -0.001882296 -0.001683603 0.003454618 0.000828185 0.001864361 -0.002729584 -0.001792836 -0.000244634 -0.003174440 -0.000260129 0.002361722 0.005205338 0.001773375 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.23129158738 -1147.23129247498 -0.000000887595 -1147.23129246866 0.000000006322 -1147.23129248923 -0.000000020570 -1147.23129248943 -0.000000000200 -1147.23129248948 -0.000000000055 -1147.23129249 6 1.143317481580e+03 -5.656784923579e+03 1.893214565017e+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) PT28849.700S Thu Jul 18 10:30:33 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 -0.703237 0.385461 0.332279 -0.767100 0.341723 -0.779675 0.427954 0.431385 0.345761 -0.749141 0.355805 -0.727491 0.398605 -0.755864 0.368493 0.395949 -0.686687 0.349712 0.351903 -0.739496 0.377198 0.385435 -0.786554 0.352491 0.417376 -0.728976 0.377014 0.368192 -0.841147 0.440692 0.414018 -0.777014 0.357663 0.395536 -0.886771 0.447778 0.422237 -0.757988 0.415696 0.340829 -0.721689 0.350622 0.307724 0.367663 0.385634 -0.00000 -19.13087 -19.12921 -19.12805 -19.12768 -19.12737 -19.12373 -19.12362 -19.12262 -19.11728 -19.11644 -19.11623 -19.11474 -19.11439 -19.11355 -19.11079 -1.03152 -1.02425 -1.02222 -1.01891 -1.01717 -1.01510 -1.01363 -1.00895 -1.00688 -1.00223 -0.99858 -0.99511 -0.99341 -0.99261 -0.98804 -0.54645 -0.54447 -0.54267 -0.53794 -0.53714 -0.53277 -0.53077 -0.52972 -0.52900 -0.52604 -0.52293 -0.52241 -0.52131 -0.51969 -0.51636 -0.44704 -0.43703 -0.43488 -0.43079 -0.41937 -0.41111 -0.40223 -0.40162 -0.39489 -0.39387 -0.39236 -0.38498 -0.37944 -0.37350 -0.36193 -0.33138 -0.33000 -0.32936 -0.32748 -0.32630 -0.32585 -0.32451 -0.32204 -0.32090 -0.31885 -0.31741 -0.31677 -0.31568 -0.31373 -0.31205 -0.00045 0.02728 0.03031 0.04415 0.05557 0.05994 0.07345 0.07848 0.08123 0.09613 0.09999 0.10806 0.11092 0.11360 0.11776 0.12127 0.12526 0.13203 0.13728 0.14496 0.14771 0.15313 0.15701 0.16373 0.16548 0.16982 0.17172 0.17675 0.17961 0.18350 0.18884 0.19162 0.19411 0.19805 0.20338 0.20860 0.21104 0.21649 0.21883 0.22025 0.22456 0.22941 0.23129 0.23713 0.23813 0.24507 0.24822 0.25528 0.25860 0.25996 0.26376 0.26532 0.26725 0.27093 0.27415 0.27704 0.27901 0.28020 0.28284 0.28350 0.28875 0.29018 0.29122 0.29551 0.29675 0.29937 0.30152 0.30810 0.31824 0.32975 0.34247 0.34666 0.36410 0.37325 0.38340 0.39508 0.40972 0.42774 0.43305 0.44727 0.45125 0.46079 0.47183 0.48329 0.49035 0.49544 0.50387 0.51002 0.52347 0.53100 0.53462 0.53943 0.54658 0.55269 0.55710 0.55985 0.56256 0.56942 0.57311 0.58755 0.59720 0.59926 0.60426 0.60770 0.61379 0.62536 0.63339 0.63967 0.65258 0.65677 0.66087 0.66583 0.68068 0.68737 0.69370 0.70176 0.71134 0.72492 0.74565 0.77831 0.93426 0.94861 0.95639 0.96021 0.96689 0.96979 0.98757 0.99599 0.99839 1.01004 1.01405 1.02054 1.02483 1.02697 1.03358 1.04405 1.04584 1.04803 1.05054 1.06182 1.06376 1.06936 1.07112 1.08035 1.08211 1.08747 1.09066 1.09470 1.09518 1.10090 1.11008 1.11300 1.12027 1.12302 1.13280 1.13710 1.14049 1.15501 1.15666 1.16534 1.18041 1.18852 1.20215 1.22940 1.24424 1.24982 1.26073 1.27381 1.27548 1.28880 1.29404 1.29732 1.30122 1.30582 1.31528 1.32057 1.32766 1.33079 1.33502 1.34660 1.35689 1.36449 1.36782 1.37794 1.38468 1.40224 1.40556 1.41069 1.42100 1.42930 1.43487 1.44096 1.44758 1.46213 1.47288 1.47359 1.48175 1.48664 1.49832 1.50228 1.51435 1.52780 1.53905 1.54069 1.55015 1.56111 1.56253 1.57224 1.57899 1.59082 1.59498 1.59898 1.62069 1.62635 1.63598 1.65013 1.65851 1.66203 1.67755 1.68970 1.69325 1.70644 1.70785 1.72318 1.72883 1.74304 1.74806 1.75416 1.76781 1.77803 1.78377 1.79078 1.79961 1.80463 1.81881 1.82831 1.84357 1.85103 1.87089 1.91324 2.03147 2.04138 2.04453 2.05739 2.06476 2.06914 2.15241 2.18240 2.19804 2.23637 2.25673 2.27502 2.29127 2.29725 2.31350 2.33403 2.34010 2.35036 2.36280 2.36902 2.38172 2.39047 2.41927 2.42873 2.43711 2.44327 2.46368 2.48168 2.50688 2.51889 2.54322 2.55011 2.56720 2.57843 2.58751 2.59950 2.66595 2.67575 2.69543 2.69844 2.70610 2.71934 2.72551 2.72581 2.74261 2.74638 2.75220 2.75983 2.77307 2.78687 2.79664 2.81076 2.82353 2.82943 2.84419 2.86211 2.86754 2.87143 2.94222 2.95127 3.05994 3.07433 3.08180 3.08658 3.08938 3.09225 3.09296 3.10489 3.10687 3.11246 3.11444 3.11953 3.12478 3.12849 3.13237 3.14648 3.14830 3.15211 3.16042 3.16396 3.16900 3.17533 3.17881 3.18449 3.19182 3.19413 3.19795 3.20494 3.21493 3.22031 3.30420 3.31113 3.31261 3.31515 3.31598 3.32093 3.32152 3.33784 3.35027 3.35762 3.36477 3.37701 3.39348 3.39558 3.39928 3.68943 3.70076 3.70177 3.71566 3.72598 3.73056 3.73734 3.74032 3.74675 3.75333 3.76134 3.76999 3.77362 3.78399 3.86425 3.90768 3.91418 3.91804 3.92149 3.92841 3.93320 3.93737 3.94413 3.95420 3.96012 3.96215 3.97347 3.98662 3.99323 4.02700 5.00025 5.01476 5.01890 5.02066 5.03225 5.03698 5.04390 5.04977 5.05449 5.05932 5.07264 5.08551 5.14392 5.21346 5.24252 5.36404 5.39771 5.40892 5.41595 5.42429 5.43485 5.44962 5.45970 5.46342 5.47209 5.49624 5.52096 5.53540 5.55679 5.59143 5.66168 5.66601 5.67068 5.67155 5.67605 5.68185 5.68837 5.70543 5.71896 5.73127 5.75854 5.76886 5.78637 5.80359 5.82303 49.87429 49.88972 49.90752 49.91356 49.91514 49.92106 49.92589 49.93118 49.94491 49.94729 49.95621 49.96297 49.96704 49.97276 50.01206 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 -0.715337 0.388921 0.340766 -0.746651 0.343069 -0.769541 0.413595 0.409839 0.348215 -0.759772 0.362154 -0.722638 0.385889 -0.768764 0.377300 0.394546 -0.706640 0.359529 0.360987 -0.756175 0.387106 0.386432 -0.776428 0.356670 0.404930 -0.728050 0.371712 0.368177 -0.810435 0.434979 0.413392 -0.768366 0.363301 0.381447 -0.877603 0.441081 0.420089 -0.748832 0.397713 0.348226 -0.746338 0.358881 0.312240 0.381594 0.388787 -0.00000 3.32627235e-03 1.26344904e-01 9.95337266e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0085 0.3211 0.2530 0.4089 -96.7423 -100.8531 -117.8162 -6.5161 -9.4988 2.9446 8.3949 4.2841 -12.6790 -6.5161 -9.4988 2.9446 -17.3867 -98.1953 -33.8258 -10.0278 26.9197 40.1836 37.9048 73.5702 46.0424 27.9317 -2640.3647 -2432.2508 -1262.6328 -323.8334 -327.7870 -11.9210 -4.6861 28.3974 -18.6822 -1015.6915 -906.1035 -610.9028 113.4001 -14.5747 87.6243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2312925 4.705E-9 1.533E-5 11.224928,-0.2744991,-10.9504289,-0.4862501,4.519041,1.8612089 C01 [X(H30O15)] 0.076022 -0.1082316 0.0915841 -0.000002016 0.000016510 -0.000003292 0.000011078 0.000006147 -0.000014908 -0.000011502 0.000001416 0.000001291 -0.000009174 0.000018618 0.000019174 0.000003542 -0.000009097 0.000006575 0.000001209 -0.000008861 0.000009311 0.000012601 -0.000021726 0.000005022 -0.000002142 -0.000002495 -0.000020596 0.000012606 0.000013020 -0.000007694 0.000013219 0.000001302 -0.000022886 -0.000000363 0.000002400 0.000015920 0.000000185 0.000011277 0.000027116 0.000017833 0.000002298 -0.000000087 0.000009999 0.000024802 -0.000001807 -0.000015240 -0.000006852 -0.000000284 -0.000011853 -0.000027026 0.000014742 -0.000033674 0.000018374 -0.000037328 0.000035717 -0.000024682 0.000006061 -0.000011847 0.000020965 0.000009171 0.000001564 0.000012940 0.000001153 -0.000026775 -0.000002257 -0.000005479 -0.000012631 -0.000002518 -0.000022571 0.000024059 0.000001257 -0.000003842 -0.000009455 0.000020118 -0.000005099 0.000006393 -0.000016431 -0.000006924 -0.000000792 -0.000019437 -0.000002686 0.000000420 0.000016736 0.000011904 -0.000008667 0.000009315 -0.000017383 -0.000016738 -0.000028529 -0.000005838 0.000020750 0.000004794 -0.000000466 -0.000006674 0.000011194 0.000016969 -0.000016756 -0.000003384 -0.000028951 -0.000001863 0.000009896 0.000012632 0.000015190 -0.000000030 0.000002757 0.000003295 0.000014221 -0.000018643 0.000000099 -0.000026802 0.000013329 0.000009832 -0.000000422 -0.000002006 0.000007109 0.000003524 0.000008895 0.000012874 0.000015248 0.000003578 -0.000006981 -0.000005947 -0.000005703 -0.000020814 0.000037545 -0.000034370 0.000013034 -0.000030406 0.000029569 0.000009641 -0.000008151 0.000012235 -0.000004874 -0.000045588 0.000022391 -0.000011419 -0.000003281 0.000019047 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:2.7956,3.5021,-1.3302;-1.1608,2.9868,.6401;.4115,2.0406,-.337;3.3918,-.4066,.3888;4.3545,-.458,.4376;2.5605,.7565,-1.9356;2.7182,1.7135,-1.7976;3.1874,.0266,-.4767;1.6136,.6353,-1.7298;-2.1377,2.9067,.7075;-2.4746,3.7988,.8542;.6132,2.792,.2552;1.0786,2.3496,1.0023;-2.659,1.2058,-1.4886;-2.6019,1.8621,-.7665;-3.0932,.4259,-1.0854;-1.8613,-3.0934,-.4908;-1.21,-2.8251,-1.1694;-1.3194,-3.1922,.3166;-2.9001,.5213,1.9836;-2.7117,1.394,1.5851;-3.2693,-.0161,1.2536;-3.6506,-1.0614,-.1963;-4.5332,-1.4241,-.3393;-3.0197,-1.817,-.2985;2.108,-2.8729,-.0982;2.5813,-2.0387,.1016;1.5452,-2.6626,-.8712;-.0894,.3278,-1.0539;-.9942,.6312,-1.3056;-.1748,.0125,-.1218;.0106,-3.1489,1.6079;.1779,-3.7177,2.3687;.8438,-3.1274,1.075;-.3399,-.4175,1.5873;-.2857,-1.3888,1.7067;-1.2563,-.145,1.8208;.2578,-2.1781,-2.0925;.1503,-1.2285,-1.8516;.4063,-2.2008,-3.0457;1.8363,1.1631,2.151;2.4916,.6993,1.5921;3.5635,3.6576,-.7666;1.0472,.5821,2.0909;2.0438,3.3861,-.7093; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF4 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:2.7956,3.5021,-1.3302;-1.1608,2.9868,.6401;.4115,2.0406,-.337;3.3918,-.4066,.3888;4.3545,-.458,.4376;2.5605,.7565,-1.9356;2.7182,1.7135,-1.7976;3.1874,.0266,-.4767;1.6136,.6353,-1.7298;-2.1377,2.9067,.7075;-2.4746,3.7988,.8542;.6132,2.792,.2552;1.0786,2.3496,1.0023;-2.659,1.2058,-1.4886;-2.6019,1.8621,-.7665;-3.0932,.4259,-1.0854;-1.8613,-3.0934,-.4908;-1.21,-2.8251,-1.1694;-1.3194,-3.1922,.3166;-2.9001,.5213,1.9836;-2.7117,1.394,1.5851;-3.2693,-.0161,1.2536;-3.6506,-1.0614,-.1963;-4.5332,-1.4241,-.3393;-3.0197,-1.817,-.2985;2.108,-2.8729,-.0982;2.5813,-2.0387,.1016;1.5452,-2.6626,-.8712;-.0894,.3278,-1.0539;-.9942,.6312,-1.3056;-.1748,.0125,-.1218;.0106,-3.1489,1.6079;.1779,-3.7177,2.3687;.8438,-3.1274,1.075;-.3399,-.4175,1.5873;-.2857,-1.3888,1.7067;-1.2563,-.145,1.8208;.2578,-2.1781,-2.0925;.1503,-1.2285,-1.8516;.4063,-2.2008,-3.0457;1.8363,1.1631,2.151;2.4916,.6993,1.5921;3.5635,3.6576,-.7666;1.0472,.5821,2.0909;2.0438,3.3862,-.7093; Optimization 15-agua/ CONF4 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/CONF4/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 3 4 4 4 4 6 6 6 9 10 10 10 12 12 13 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 7 43 45 10 12 12 5 8 27 42 7 8 9 29 11 15 21 13 45 41 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 44 1.8503 0.9652 0.9819 0.9825 1.8256 0.9778 0.9654 0.9891 1.8447 1.8658 0.9797 1.7477 0.9766 1.8578 0.9648 1.8653 1.8406 0.9851 1.8249 1.817 0.9775 0.9794 1.7706 1.8203 0.9781 0.9774 1.7343 1.8507 1.8542 0.9777 0.9788 1.7811 1.8276 0.9648 0.9897 0.9797 0.979 1.7433 1.8395 0.987 0.9877 1.7652 1.77 0.9646 0.9893 1.7876 0.9801 0.9842 1.7824 0.9856 0.965 0.9783 0.9818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 7 7 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 2 3 3 13 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 9 9 9 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 13 13 42 4 35 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 44 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 45 13 45 45 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 42 44 44 41 41 109.6616 90.7767 105.0071 105.8779 113.5115 118.6934 99.2349 101.8295 114.3818 103.447 104.3358 96.893 106.3969 103.8213 114.1935 123.4356 125.3446 80.7303 90.5336 110.3096 146.9791 102.2208 95.2659 100.175 104.8572 94.9652 96.6536 103.3976 108.654 110.6789 165.9471 166.0613 105.0031 96.8275 94.2776 81.7377 120.9899 112.2121 121.5648 112.6807 106.3127 104.8213 109.7219 98.3863 134.1651 118.3905 81.782 105.0369 106.278 99.0175 131.2981 103.2698 86.7099 106.9539 124.4505 98.512 110.687 104.3973 93.6719 107.2723 118.5802 120.1511 97.5742 97.376 127.337 99.664 122.8185 106.3138 103.1642 90.7193 102.8736 166.5856 167.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 10 1 4 6 12 10 14 10 20 17 4 26 14 29 26 32 20 29 1 10 1 4 6 12 10 14 10 20 17 4 26 14 29 26 32 20 29 1 2 7 8 9 13 15 16 21 22 25 27 28 30 31 34 36 37 39 45 2 7 8 9 13 15 16 21 22 25 27 28 30 31 34 36 37 39 45 12 6 6 29 41 14 23 20 23 23 26 38 29 35 32 35 35 38 12 12 6 6 29 41 14 23 20 23 23 26 38 29 35 32 35 35 38 12 17 2 2 13 6 1 4 4 1 1 10 1 2 2 2 4 2 4 4 17 2 2 13 6 1 4 4 1 1 10 1 2 2 2 4 2 4 4 -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 -2 167.7806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.9338 172.8099 174.1074 170.2793 171.4764 171.1586 171.6641 171.5895 177.6177 176.9829 179.2117 173.5422 175.5527 170.5624 170.6898 171.6171 175.3803 171.0415 173.9735 182.5416 185.8244 187.9822 190.3824 169.841 177.8628 183.102 174.1762 179.88 176.927 190.6541 173.8417 181.0328 171.7764 172.3443 185.7221 167.4362 189.9832 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 43 43 45 45 7 7 7 43 43 43 5 5 27 27 42 42 5 5 8 8 42 42 7 7 7 8 8 8 11 11 11 15 15 15 21 21 21 5 8 27 2 2 11 11 21 21 2 2 11 11 15 15 2 2 3 3 45 45 15 15 15 30 30 30 15 15 15 16 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 9 9 9 30 30 30 39 39 39 9 9 9 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 36 37 13 44 13 42 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 41 41 41 41 6 6 6 6 12 12 12 12 12 12 6 6 6 6 6 6 26 26 26 26 26 26 29 29 29 29 29 29 12 12 12 12 12 12 12 12 12 42 42 42 14 14 14 14 14 14 20 20 20 20 20 20 41 41 41 41 41 41 23 23 23 23 23 23 29 29 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 44 44 44 42 42 44 44 8 9 8 9 2 3 13 2 3 13 7 9 7 9 7 9 28 34 28 34 28 34 30 31 39 30 31 39 3 13 45 3 13 45 3 13 45 41 41 41 16 30 16 30 16 30 22 37 22 37 22 37 42 44 42 44 42 44 22 24 25 22 24 25 9 31 39 9 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 36 37 44 18 28 40 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 41 41 41 4 4 35 35 32.5735 131.5369 -72.5256 26.4378 -116.5401 -24.3239 78.2278 135.2815 -132.5023 -29.9506 -76.703 177.5057 164.8567 59.0653 48.9466 -56.8447 -127.1771 129.1324 -15.6276 -119.3181 91.1914 -12.4991 62.4425 -95.5418 168.0828 166.5561 8.5718 -87.8036 -146.6041 111.9141 -53.419 -16.207 -117.6888 76.9781 65.9004 -35.5814 159.0855 -165.8998 78.4234 -27.5356 120.9288 24.8994 -118.9119 145.0587 7.9763 -88.0531 -108.2853 -13.5402 117.0259 -148.2289 -7.5051 87.24 145.3359 42.7536 53.6356 -48.9467 -42.4028 -144.9851 -10.5653 111.0426 -121.2379 84.8301 -153.562 -25.8426 -96.2137 60.4813 163.8229 158.6025 -44.7024 58.6392 -23.2652 94.3509 15.4585 -100.7314 -9.7423 -99.0661 124.6806 102.6592 13.3354 -122.9179 36.0296 -64.805 178.1308 -157.2834 -29.9857 67.991 8.1288 -113.2646 118.455 -88.407 150.1997 21.9193 -49.7713 -166.009 49.1821 55.5129 -60.7248 154.4663 120.0448 -97.9169 32.9339 12.7154 154.7537 -74.3955 -125.3886 -27.2619 89.7809 -14.3835 83.7432 -159.214 -88.3546 156.1385 34.1688 109.1052 -6.4018 -128.3714 -1.3042 -116.8111 121.2192 167.1709 69.433 -59.8938 -58.25 -155.9879 74.6854 49.0417 -48.6962 -178.0229 -53.0511 59.3751 -154.4897 165.6512 -81.9226 64.2126 49.9464 162.3725 -51.4923 -5.6088 110.3719 -114.5997 -79.5354 14.2879 48.1346 -55.5456 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00023 0.00024 0.00025 0.00053 0.00071 0.00110 0.00120 0.00137 0.00145 0.00150 0.00161 0.00165 0.00201 0.00215 0.00230 0.00248 0.00264 0.00281 0.00293 0.00330 0.00344 0.00360 0.00402 0.00408 0.00429 0.00458 0.00468 0.00483 0.00492 0.00533 0.00563 0.00578 0.00596 0.00628 0.00665 0.00674 0.00692 0.00747 0.00771 0.00777 0.00790 0.00833 0.00838 0.00865 0.00885 0.00925 0.00930 0.00947 0.00969 0.00983 0.00995 0.01027 0.01030 0.01085 0.01088 0.01104 0.01136 0.01166 0.01193 0.01243 0.01257 0.01262 0.01288 0.01298 0.01348 0.01383 0.01413 0.01428 0.01469 0.01491 0.01534 0.01589 0.01647 0.01695 0.01748 0.01770 0.01817 0.01904 0.01923 0.02026 0.02109 0.02830 0.03505 0.03820 0.03838 0.03943 0.04096 0.04284 0.04344 0.04387 0.04417 0.04524 0.04620 0.04766 0.04836 0.04992 0.05276 0.06367 0.30229 0.33797 0.34834 0.35965 0.36610 0.38693 0.39859 0.40293 0.40791 0.41587 0.41833 0.42729 0.43307 0.43721 0.44502 0.44766 0.45101 0.45652 0.45896 0.46163 0.46318 0.46427 0.47139 0.47384 0.52580 0.52624 0.52736 0.52811 0.52824 0.52921 Angle between quadratic step and forces= 69.57 degrees. 1 2 3 0.00145332 0.00000660 0.00000000 0.00002005 0.00000393 0.00000393 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 3.49655 1.82393 1.85549 1.85664 3.44996 1.84772 1.82427 1.86920 3.48603 3.52591 1.85143 3.30265 1.84550 3.51068 1.82328 3.52498 3.47826 1.86164 3.44847 3.43361 1.84716 1.85081 3.34598 3.43995 1.84827 1.84707 3.27742 3.49735 3.50393 1.84764 1.84960 3.36587 3.45369 1.82318 1.87025 1.85141 1.85010 3.29445 3.47606 1.86510 1.86654 3.33570 3.34487 1.82281 1.86946 3.37814 1.85213 1.85981 3.36818 1.86251 1.82356 1.84864 1.85529 1.91396 1.58435 1.83272 1.84792 1.98115 2.07159 1.73198 1.77726 1.99634 1.80549 1.82100 1.69110 1.85698 1.81202 1.99305 2.15436 2.18768 1.40901 1.58011 1.92527 2.56527 1.78409 1.66270 1.74838 1.83010 1.65745 1.68692 1.80463 1.89637 1.93171 2.89632 2.89832 1.83265 1.68996 1.64546 1.42659 2.11167 1.95847 2.12171 1.96665 1.85551 1.82948 1.91501 1.71716 2.34162 2.06630 1.42737 1.83324 1.85490 1.72818 2.29158 1.80240 1.51337 1.86670 2.17207 1.71936 1.93185 1.82208 1.63488 1.87225 2.06961 2.09703 1.70299 1.69953 2.22245 1.73946 2.14359 1.85553 1.80055 1.58335 1.79548 2.90747 2.91616 2.92832 2.98336 3.01610 3.03875 2.97193 2.99283 2.98728 2.99610 2.99480 3.10001 3.08893 3.12783 3.02888 3.06397 2.97688 2.97910 2.99528 3.06096 2.98524 3.03641 3.18595 3.24325 3.28091 3.32280 2.96429 3.10429 3.19573 3.03995 3.13950 3.08796 3.32754 3.03411 3.15962 2.99806 3.00798 3.24146 2.92231 3.31583 0.56851 2.29575 -1.26581 0.46143 -2.03401 -0.42453 1.36533 2.36111 -2.31260 -0.52274 -1.33872 3.09806 2.87729 1.03088 0.85428 -0.99213 -2.21966 2.25379 -0.27275 -2.08249 1.59159 -0.21815 1.08983 -1.66752 2.93360 2.90695 0.14961 -1.53246 -2.55872 1.95327 -0.93234 -0.28287 -2.05406 1.34352 1.15018 -0.62101 2.77657 -2.89550 1.36875 -0.48059 2.11061 0.43458 -2.07540 2.53175 0.13921 -1.53682 -1.88993 -0.23632 2.04249 -2.58708 -0.13099 1.52262 2.53659 0.74619 0.93612 -0.85428 -0.74007 -2.53047 -0.18440 1.93806 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0.23470 -2.14361 0.63785 -1.12283 3.11767 -2.74549 -0.51531 1.19383 0.14072 -1.97548 2.06726 -1.54428 2.62270 0.38225 -0.86787 -2.89653 0.85969 0.96962 -1.05904 2.69717 2.09513 -1.69900 0.57531 0.22197 2.71103 -1.29785 -2.18872 -0.47510 1.56956 -0.25165 1.46197 -2.77656 -1.54218 2.72481 0.59607 1.90431 -0.11188 -2.24062 -0.02364 -2.03983 2.11461 2.91725 1.21123 -1.04856 -1.01729 -2.72331 1.30009 0.85546 -0.85056 -3.11035 -0.92676 1.03593 -2.69829 2.88771 -1.43279 1.11618 0.87274 2.83543 -0.89880 -0.09150 1.93327 -1.99394 -1.37912 0.25996 0.83294 -0.97788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.013229 0.001453 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.993603e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1473.0590724440 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) -0.0515724771 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.449756 0.000000 2.967540 2.079002 0.000000 4.311450 5.683688 3.923953 0.000000 4.608469 6.505879 4.731827 0.965362 0.000000 2.821435 5.045465 2.970287 2.728866 3.213358 0.000000 1.850293 4.755033 2.749759 3.119086 3.519771 0.979735 0.000000 3.600198 5.377437 3.432372 0.989139 1.559746 1.747685 2.193319 0.000000 3.126576 4.340827 2.315040 2.955644 3.661362 0.976594 1.545132 2.101860 0.000000 5.370630 0.982493 2.887835 6.454035 7.317305 5.803658 5.592764 6.168781 5.017095 0.000000 5.712663 1.559296 3.583325 7.233059 8.058023 6.510862 6.192425 6.932502 5.779078 0.964840 0.000000 2.789393 1.825641 0.977769 4.239063 4.959193 3.568654 3.131837 3.848356 3.097129 2.790135 3.302569 0.000000 3.117211 2.356258 1.527848 3.650233 4.351275 3.655938 3.306446 3.468580 3.269465 3.277437 3.840251 0.985135 0.000000 5.920353 3.154098 3.383959 6.537300 7.461098 5.257812 5.409971 6.049381 4.317202 2.826303 3.499507 4.032883 4.634956 0.000000 5.669203 2.306603 3.049081 6.511962 7.431309 5.407324 5.421134 6.080208 4.494737 1.865339 2.528583 3.499312 4.112465 0.977473 0.000000 6.648314 3.642775 3.930650 6.702302 7.653042 5.726758 5.994774 6.322631 4.755224 3.206539 3.939674 4.597012 5.046077 0.979408 1.551013 0.000000 8.117341 6.224009 5.616626 5.965476 6.814939 6.038259 6.766497 5.934945 5.245221 6.124804 7.048926 6.427822 6.363839 4.484921 5.018066 3.775771 0.000000 7.490257 6.087292 5.195844 5.427046 6.256913 5.256516 6.035254 5.286666 4.501184 6.102218 7.040635 6.074955 6.060659 4.295306 4.906075 3.758022 0.978065 0.000000 8.028700 6.189562 5.550300 5.473620 6.299581 5.976524 6.696201 5.594813 5.238350 6.166002 7.106230 6.288874 6.077260 4.939232 5.325810 4.266505 0.977428 1.534599 0.000000 7.232348 3.302863 4.319714 6.556815 7.481882 6.725560 6.876324 6.584445 5.845904 2.810665 3.492683 4.526170 4.487252 3.547225 3.074035 3.076542 4.501926 4.898555 4.366622 0.000000 6.578244 2.415657 3.723858 6.475053 7.394521 6.371673 6.405385 6.396915 5.501993 1.840618 2.524576 3.844188 3.952118 3.079937 2.400262 2.866084 5.016912 5.257714 4.957968 0.977728 0.000000 7.472423 3.720232 4.506510 6.728331 7.680112 6.689895 6.939172 6.684672 5.759098 3.181501 3.917284 4.894496 4.956229 3.063584 2.838003 2.386971 3.807207 4.242881 3.842850 0.978765 1.552223 0.000000 7.979073 4.825691 5.113062 7.096960 8.052880 6.701367 7.129316 6.929754 5.739543 4.341889 5.109639 5.764794 5.952949 2.791742 3.157863 1.820341 2.723484 3.164574 3.199689 2.796417 3.175544 1.827613 0.000000 8.885943 5.638124 6.037700 8.023087 8.973735 7.590979 8.034546 7.856880 6.629983 5.058664 5.739408 6.679343 6.894393 3.427801 3.835560 2.460279 3.154090 3.700749 3.726192 3.441955 3.868168 2.473251 0.964784 0.000000 7.948220 5.235756 5.162870 6.600612 7.534418 6.359297 6.901802 6.477516 5.434036 4.909523 5.758748 5.894647 5.987372 3.268563 3.732186 2.378080 1.734334 2.247143 2.271679 3.269538 3.735456 2.390520 0.989696 1.564192 0.000000 6.529298 6.750283 5.203586 2.822741 3.341529 4.093083 4.929050 3.116971 3.900517 7.216564 8.149812 5.869461 5.435598 6.425970 6.711909 6.237699 3.994725 3.486892 3.467173 6.398043 6.653563 6.237283 6.037630 6.801610 5.239066 0.000000 5.726825 6.288801 4.641196 1.844730 2.399129 3.458830 4.207666 2.228696 3.382382 6.862434 7.759228 5.218503 4.725139 6.365222 6.544854 6.299437 4.604329 4.075214 4.073425 6.335697 6.480799 6.296635 6.315147 7.154556 5.619614 0.979722 0.000000 6.307000 6.443805 4.867303 3.176000 3.803368 3.722091 4.624357 3.175595 3.408534 6.861007 7.802969 5.647162 5.371273 5.746389 6.138590 5.576688 3.454613 2.776000 3.146053 6.168268 6.372705 5.890518 5.478713 6.226020 4.677710 0.979032 1.552123 0.000000 4.298310 3.329835 1.923105 3.839169 4.752940 2.825413 3.218052 3.340860 1.857770 3.734796 4.623629 2.877414 3.111262 2.750030 2.957899 3.005544 3.893738 3.348135 3.972702 4.142903 3.870115 3.943969 3.917679 4.829814 3.709086 3.998319 3.750750 3.412926 0.000000 4.754477 3.059763 2.213686 4.815066 5.730104 3.612274 3.898158 4.305658 2.642046 3.246185 4.109699 3.112649 3.546231 1.770618 2.095264 2.120422 3.910019 3.465752 4.166099 3.802995 3.447840 3.484908 3.339512 4.205033 3.333219 4.833268 4.678987 4.181729 0.986970 0.000000 4.739331 3.224766 2.122085 3.627284 4.587987 3.365362 3.751228 3.380973 2.484331 3.594002 4.536268 2.913545 2.880440 3.076225 3.118837 3.100979 3.553385 3.197008 3.431129 3.481114 3.355259 3.386464 3.638682 4.594118 3.386911 3.679332 3.442920 3.267494 0.987730 1.567022 0.000000 7.786197 6.321076 5.556446 4.520945 5.242197 5.857509 6.524691 4.951903 5.294295 6.488173 7.417253 6.122692 5.633953 5.973131 6.129677 5.446703 2.812720 3.050822 1.854201 4.699315 5.296226 4.549441 4.584440 5.235630 3.819785 2.717696 3.179654 2.955893 4.379816 4.877223 3.608406 0.000000 8.524079 7.051995 6.366560 5.021188 5.639068 6.649984 7.301316 5.583269 6.148757 7.211400 8.113442 6.858017 6.284151 6.867887 6.977900 6.308787 3.567246 3.903986 2.594089 5.252742 5.924008 5.179595 5.319106 5.898140 4.577289 3.244154 3.706132 3.671497 5.305859 5.812709 4.499039 0.964592 0.000000 7.317471 6.449149 5.374830 3.790247 4.456176 5.205329 5.932938 4.224686 4.755755 6.740556 7.683347 5.980376 5.482577 6.133373 6.337123 5.726543 3.125742 3.057171 2.293212 5.306155 5.774571 5.160384 5.107290 5.814890 4.304653 1.743348 2.269771 2.120289 4.164345 4.813819 3.511267 0.989278 1.570233 0.000000 5.805709 3.627730 3.210855 3.919416 4.833326 4.711821 5.034929 4.110818 3.990867 3.880267 4.782478 3.603277 3.164054 4.180258 3.981657 3.928781 3.713941 3.762004 3.205192 2.755536 2.984517 2.975555 3.815342 4.723177 3.563160 3.855110 3.656361 3.825999 2.755745 3.145882 1.770027 2.753892 3.430741 3.001213 0.000000 6.529821 4.587956 4.052595 4.028138 4.899940 5.096071 5.561320 4.339734 4.417428 4.783245 5.694692 4.515968 4.041462 4.751245 4.695705 4.355554 3.196402 3.344993 2.500649 3.249579 3.693821 3.315272 3.879563 4.714630 3.417406 3.345183 3.349469 3.408918 3.256746 3.695445 2.306359 1.787637 2.465153 2.167450 0.980105 0.000000 6.296652 3.348344 3.494904 4.870693 5.787283 5.430575 5.687129 5.005413 4.631549 3.365883 4.239398 3.817307 3.513498 3.839854 3.540233 3.485142 3.795054 4.015745 3.398855 1.781144 2.131310 2.095357 3.262103 4.127938 3.224385 4.737335 4.611834 4.629652 3.138331 3.231926 2.228871 3.267095 3.888611 3.723109 0.984170 1.581770 0.000000 6.267882 6.012996 4.571942 4.372239 5.113016 3.733433 4.613595 4.006754 3.144024 6.279643 7.202287 5.508178 5.545452 4.508131 5.124394 4.361693 2.809564 1.850715 3.052892 5.820085 5.924794 5.320832 4.485416 5.157122 3.753743 2.807672 3.198720 1.839453 2.734772 3.174802 2.978207 3.833554 4.720088 3.358172 4.122828 3.918221 4.662609 0.000000 5.444996 5.069143 3.612324 4.025157 4.848660 3.123470 3.905447 3.562264 2.372692 5.374343 6.283717 4.562579 4.670059 3.734893 4.278251 3.720759 3.062004 2.205652 3.273787 5.203347 5.184546 4.775531 4.149120 4.925452 3.578666 3.100177 3.221964 2.227931 1.765174 2.250912 2.153599 3.959210 4.899801 3.556918 3.567036 3.588501 4.079066 0.985600 0.000000 6.416791 6.553824 5.032546 4.891625 5.546105 3.823388 4.714324 4.392728 3.351541 6.829737 7.713913 5.988921 6.127418 4.839975 5.545360 4.794649 3.530721 2.553951 3.907238 6.605724 6.639986 6.063586 5.086888 5.685621 4.408104 3.469204 3.829140 2.497771 3.256848 3.606953 3.712940 4.765627 5.627556 4.246180 5.020122 4.870719 5.538366 0.964986 1.561065 0.000000 4.302356 3.819838 2.998378 2.826530 3.450460 4.170238 4.083185 3.165766 3.922862 4.573430 5.216599 2.782702 1.816988 5.784172 5.357060 5.942873 6.226488 6.017536 5.682688 4.782589 4.588904 5.316306 6.369062 7.311995 6.201759 4.628444 3.873903 4.884173 3.831144 4.499202 3.245670 4.714030 5.159444 4.533424 2.748078 3.348552 3.374057 5.626991 4.958170 6.353533 0.000000 4.060583 4.413480 3.138015 1.865833 2.478479 3.528877 3.545416 2.283947 3.436524 5.204346 5.900428 3.113712 2.251235 6.022933 5.732229 6.199441 6.137570 5.809310 5.594137 5.408766 5.249478 5.814980 6.635137 7.588517 6.346624 3.970465 3.118676 4.273844 3.714916 4.533403 3.243271 4.578654 5.046335 4.198355 3.043727 3.476581 3.848567 5.181218 4.588757 5.853899 0.978261 0.000000 0.965180 4.974721 3.568545 4.228739 4.360490 3.284713 2.357312 3.661932 3.723482 5.936377 6.253501 3.240066 3.318867 6.727001 6.421532 7.406544 8.664874 8.060633 8.481579 7.692732 7.073404 8.016568 8.639380 9.568840 8.574880 6.724057 5.845186 6.635495 4.951130 5.497485 5.261000 8.036810 8.699859 7.538241 6.114234 6.811785 6.662207 6.836750 6.058146 7.034452 4.209334 3.932478 0.000000 4.825717 3.572459 2.902758 3.061402 3.841120 4.305097 4.380986 3.388479 3.862811 4.178612 4.927464 2.905475 2.076084 5.190172 4.808215 5.220731 5.351047 5.228134 4.795291 3.949173 3.878705 4.437447 5.477407 6.408655 5.291922 4.225502 3.630414 4.421622 3.353573 3.963064 2.591121 3.902387 4.395576 3.851544 1.782364 2.410151 2.430550 5.073758 4.430141 5.877133 0.981779 1.532597 4.894508 0.000000 0.981884 3.499975 2.147936 4.172265 4.629488 2.947226 2.106404 3.556480 2.965409 4.440962 4.799082 1.824852 2.221650 5.241942 4.889643 5.940800 7.568466 7.026984 7.459185 6.316735 5.643405 6.607425 7.243705 8.156732 7.271885 6.289152 5.511380 6.071454 3.744690 4.144248 4.080356 7.225686 7.963691 6.859337 5.042233 5.836454 5.455374 6.005340 5.117144 6.273329 3.628562 3.565987 1.544817 4.086221 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:-4.3532,-1.4302,-.9353;-.5283,-3.1829,.5133;-1.4631,-1.4969,-.2649;-2.6011,2.1009,.8113;-3.3794,2.6462,.9813;-2.7752,.8154,-1.5895;-3.3973,.0767,-1.4242;-2.7546,1.6772,-.0692;-1.8907,.4098,-1.5063;.3443,-3.6308,.4557;.1741,-4.5741,.5662;-1.9627,-2.0649,.3546;-2.0376,-1.4896,1.1508;1.4339,-2.3282,-1.8036;1.1207,-2.8989,-1.0744;2.2561,-1.9172,-1.4654;3.1412,1.683,-.7502;2.375,1.8368,-1.3383;2.8276,2.0029,.1186;2.3875,-2.0796,1.604;1.724,-2.6987,1.2402;2.9,-1.7731,.8285;3.6097,-.9986,-.667;4.5282,-1.1444,-.9239;3.4653,-.0199,-.6951;-.274,3.5525,.1442;-1.0901,3.0799,.4095;.0024,3.1249,-.6921;-.2185,-.2616,-1.0544;.3553,-.9786,-1.416;.1244,-.0939,-.1434;1.8295,2.5863,1.5682;2.0739,3.112,2.3392;1.0566,3.0364,1.1454;.6819,.0832,1.5272;1.162,.9297,1.6441;1.3362,-.6424,1.6451;.6941,2.1112,-2.0624;.3109,1.2337,-1.8288;.474,2.265,-2.9893;-1.9211,-.1528,2.3759;-2.2911,.618,1.9005;-5.0187,-1.1934,-.2776;-.9569,-.0691,2.2112;-3.5892,-1.7625,-.4156; 0.3146136 0.2712485 0.2021652 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= 6.86D-05 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= 523 520 520 520 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23129248949 -1147.23129249 1 1.143317490993e+03 -5.656784946112e+03 1.893214578137e+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. 13754 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 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 1.30D+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= 2.11D+00 1.38D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.29D-02 1.17D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 7.19D-05 5.45D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.12D-07 1.86D-05. 79 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.17D-10 6.86D-07. 7 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 9.24D-14 2.14D-08. 2 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 3.31D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 763 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.409 -0.883 171.982 -0.800 0.405 163.932 161.029 -0.962 158.388 -1.008 0.562 152.549 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17894.800S Thu Jul 18 10:49:53 2024 -19.13087 -19.12921 -19.12805 -19.12768 -19.12737 -19.12373 -19.12362 -19.12262 -19.11728 -19.11644 -19.11623 -19.11474 -19.11439 -19.11355 -19.11079 -1.03152 -1.02425 -1.02222 -1.01891 -1.01717 -1.01510 -1.01363 -1.00895 -1.00688 -1.00223 -0.99858 -0.99511 -0.99341 -0.99261 -0.98804 -0.54645 -0.54447 -0.54267 -0.53794 -0.53714 -0.53277 -0.53077 -0.52972 -0.52900 -0.52604 -0.52293 -0.52241 -0.52131 -0.51969 -0.51636 -0.44704 -0.43703 -0.43488 -0.43079 -0.41937 -0.41111 -0.40223 -0.40162 -0.39489 -0.39387 -0.39236 -0.38498 -0.37944 -0.37350 -0.36193 -0.33138 -0.33000 -0.32936 -0.32748 -0.32630 -0.32585 -0.32451 -0.32204 -0.32090 -0.31885 -0.31741 -0.31677 -0.31568 -0.31373 -0.31205 -0.00045 0.02728 0.03031 0.04415 0.05557 0.05994 0.07345 0.07848 0.08123 0.09613 0.09999 0.10806 0.11092 0.11360 0.11776 0.12127 0.12526 0.13203 0.13728 0.14496 0.14771 0.15313 0.15701 0.16373 0.16548 0.16982 0.17172 0.17675 0.17961 0.18350 0.18884 0.19162 0.19411 0.19805 0.20338 0.20860 0.21104 0.21649 0.21883 0.22025 0.22456 0.22941 0.23129 0.23713 0.23813 0.24507 0.24822 0.25528 0.25860 0.25996 0.26376 0.26532 0.26725 0.27093 0.27415 0.27704 0.27901 0.28020 0.28284 0.28350 0.28875 0.29018 0.29122 0.29551 0.29675 0.29937 0.30152 0.30810 0.31824 0.32975 0.34247 0.34666 0.36410 0.37325 0.38340 0.39508 0.40972 0.42774 0.43305 0.44727 0.45125 0.46079 0.47183 0.48329 0.49035 0.49544 0.50387 0.51002 0.52347 0.53100 0.53462 0.53943 0.54658 0.55269 0.55710 0.55985 0.56256 0.56942 0.57311 0.58755 0.59720 0.59926 0.60426 0.60770 0.61379 0.62536 0.63339 0.63967 0.65258 0.65677 0.66087 0.66583 0.68068 0.68737 0.69370 0.70176 0.71134 0.72492 0.74565 0.77831 0.93426 0.94861 0.95639 0.96021 0.96689 0.96979 0.98757 0.99599 0.99839 1.01004 1.01405 1.02054 1.02483 1.02697 1.03358 1.04405 1.04584 1.04803 1.05054 1.06182 1.06376 1.06936 1.07112 1.08035 1.08211 1.08747 1.09066 1.09470 1.09518 1.10090 1.11008 1.11300 1.12027 1.12302 1.13280 1.13710 1.14049 1.15501 1.15666 1.16534 1.18041 1.18852 1.20215 1.22940 1.24424 1.24982 1.26073 1.27381 1.27548 1.28880 1.29404 1.29732 1.30122 1.30582 1.31528 1.32057 1.32766 1.33079 1.33502 1.34660 1.35689 1.36449 1.36782 1.37794 1.38468 1.40224 1.40556 1.41069 1.42100 1.42930 1.43487 1.44096 1.44758 1.46213 1.47288 1.47359 1.48175 1.48664 1.49832 1.50228 1.51435 1.52780 1.53905 1.54069 1.55015 1.56111 1.56253 1.57224 1.57899 1.59082 1.59498 1.59898 1.62069 1.62635 1.63598 1.65013 1.65851 1.66203 1.67755 1.68970 1.69325 1.70644 1.70785 1.72318 1.72883 1.74304 1.74806 1.75416 1.76781 1.77803 1.78377 1.79078 1.79961 1.80463 1.81881 1.82831 1.84357 1.85103 1.87089 1.91324 2.03147 2.04138 2.04453 2.05739 2.06476 2.06914 2.15241 2.18240 2.19804 2.23637 2.25673 2.27502 2.29127 2.29725 2.31350 2.33403 2.34010 2.35036 2.36280 2.36902 2.38172 2.39047 2.41927 2.42873 2.43711 2.44327 2.46368 2.48168 2.50688 2.51889 2.54322 2.55011 2.56720 2.57843 2.58751 2.59950 2.66595 2.67575 2.69543 2.69844 2.70610 2.71934 2.72551 2.72581 2.74261 2.74638 2.75220 2.75983 2.77307 2.78687 2.79664 2.81076 2.82353 2.82943 2.84419 2.86211 2.86754 2.87143 2.94222 2.95127 3.05994 3.07433 3.08180 3.08658 3.08938 3.09225 3.09296 3.10489 3.10687 3.11246 3.11444 3.11953 3.12478 3.12849 3.13237 3.14648 3.14830 3.15211 3.16042 3.16396 3.16900 3.17533 3.17881 3.18449 3.19182 3.19413 3.19795 3.20494 3.21493 3.22031 3.30420 3.31113 3.31261 3.31515 3.31598 3.32093 3.32152 3.33784 3.35027 3.35762 3.36477 3.37701 3.39348 3.39558 3.39928 3.68943 3.70076 3.70177 3.71566 3.72598 3.73056 3.73734 3.74032 3.74675 3.75333 3.76134 3.76999 3.77362 3.78399 3.86425 3.90768 3.91418 3.91804 3.92149 3.92841 3.93320 3.93737 3.94413 3.95420 3.96012 3.96215 3.97347 3.98662 3.99323 4.02700 5.00025 5.01476 5.01890 5.02066 5.03225 5.03698 5.04390 5.04977 5.05449 5.05932 5.07264 5.08551 5.14392 5.21346 5.24252 5.36404 5.39771 5.40892 5.41595 5.42429 5.43485 5.44962 5.45970 5.46342 5.47209 5.49624 5.52096 5.53540 5.55679 5.59143 5.66167 5.66601 5.67068 5.67155 5.67605 5.68185 5.68837 5.70543 5.71896 5.73127 5.75854 5.76886 5.78637 5.80359 5.82303 49.87429 49.88972 49.90752 49.91356 49.91514 49.92106 49.92589 49.93118 49.94491 49.94729 49.95621 49.96297 49.96704 49.97276 50.01206 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 -0.715337 0.388921 0.340766 -0.746651 0.343069 -0.769541 0.413595 0.409839 0.348215 -0.759772 0.362154 -0.722638 0.385889 -0.768764 0.377300 0.394546 -0.706640 0.359529 0.360987 -0.756175 0.387106 0.386432 -0.776428 0.356670 0.404930 -0.728050 0.371713 0.368177 -0.810435 0.434979 0.413392 -0.768366 0.363301 0.381447 -0.877603 0.441081 0.420089 -0.748832 0.397713 0.348226 -0.746338 0.358881 0.312240 0.381594 0.388787 -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 -0.014310 0.006257 -0.007731 -0.008697 0.004017 0.003082 0.013876 0.017363 -0.014828 0.011840 0.037937 -0.023618 -0.016433 -0.002893 -0.005863 0.00000 3.32653849e-03 1.26344667e-01 9.95339969e-02 1.73409271e+02 -8.82926908e-01 1.71981815e+02 -8.00484609e-01 4.04755584e-01 1.63932157e+02 -8.5404 -0.0008 0.0008 0.0009 7.8417 12.1810 36.7630 43.8604 50.7826 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 36.7009 43.8115 50.7151 52.2983 52.5121 56.2211 57.9670 61.6191 64.2014 68.9416 75.3797 76.6335 83.2325 95.0943 102.1748 132.3243 142.9113 154.1782 158.6570 163.5679 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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/CONF4/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/ CONF4 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 1473.0590724440 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) -0.0515724771 PCM SMD-Coulomb. 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2.147936 4.172265 4.629488 2.947226 2.106404 3.556480 2.965409 4.440962 4.799082 1.824852 2.221650 5.241942 4.889643 5.940800 7.568466 7.026984 7.459185 6.316735 5.643405 6.607425 7.243705 8.156732 7.271885 6.289152 5.511380 6.071454 3.744690 4.144248 4.080356 7.225686 7.963691 6.859337 5.042233 5.836454 5.455374 6.005340 5.117144 6.273329 3.628562 3.565987 1.544817 4.086221 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:-4.3532,-1.4302,-.9353;-.5283,-3.1829,.5133;-1.4631,-1.4969,-.2649;-2.6011,2.1009,.8113;-3.3794,2.6462,.9813;-2.7752,.8154,-1.5895;-3.3973,.0767,-1.4242;-2.7546,1.6772,-.0692;-1.8907,.4098,-1.5063;.3443,-3.6308,.4557;.1741,-4.5741,.5662;-1.9627,-2.0649,.3546;-2.0376,-1.4896,1.1508;1.4339,-2.3282,-1.8036;1.1207,-2.8989,-1.0744;2.2561,-1.9172,-1.4654;3.1412,1.683,-.7502;2.375,1.8368,-1.3383;2.8276,2.0029,.1186;2.3875,-2.0796,1.604;1.724,-2.6987,1.2402;2.9,-1.7731,.8285;3.6097,-.9986,-.667;4.5282,-1.1444,-.9239;3.4653,-.0199,-.6951;-.274,3.5525,.1442;-1.0901,3.0799,.4095;.0024,3.1249,-.6921;-.2185,-.2616,-1.0544;.3553,-.9786,-1.416;.1244,-.0939,-.1434;1.8295,2.5863,1.5682;2.0739,3.112,2.3392;1.0566,3.0364,1.1454;.6819,.0832,1.5272;1.162,.9297,1.6441;1.3362,-.6424,1.6451;.6941,2.1112,-2.0624;.3109,1.2337,-1.8288;.474,2.265,-2.9893;-1.9211,-.1528,2.3759;-2.2911,.618,1.9005;-5.0187,-1.1934,-.2776;-.9569,-.0691,2.2112;-3.5892,-1.7625,-.4156; 0.3146136 0.2712485 0.2021652 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= 6.86D-05 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= 523 520 520 520 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23129248945 -1147.23129249 1 1.143317477359e+03 -5.656784942043e+03 1.893214587703e+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. PT238.700S Thu Jul 18 10:50:10 2024 -19.13087 -19.12921 -19.12805 -19.12768 -19.12737 -19.12373 -19.12362 -19.12262 -19.11728 -19.11644 -19.11623 -19.11474 -19.11439 -19.11355 -19.11079 -1.03152 -1.02425 -1.02222 -1.01891 -1.01717 -1.01510 -1.01363 -1.00895 -1.00688 -1.00223 -0.99858 -0.99511 -0.99341 -0.99261 -0.98804 -0.54645 -0.54447 -0.54267 -0.53794 -0.53714 -0.53277 -0.53077 -0.52972 -0.52900 -0.52604 -0.52293 -0.52241 -0.52131 -0.51969 -0.51636 -0.44704 -0.43703 -0.43488 -0.43079 -0.41937 -0.41111 -0.40223 -0.40162 -0.39489 -0.39387 -0.39236 -0.38498 -0.37944 -0.37350 -0.36193 -0.33138 -0.33000 -0.32936 -0.32748 -0.32630 -0.32585 -0.32451 -0.32204 -0.32090 -0.31885 -0.31741 -0.31677 -0.31568 -0.31373 -0.31205 -0.00045 0.02728 0.03031 0.04415 0.05557 0.05994 0.07345 0.07848 0.08123 0.09613 0.09999 0.10806 0.11092 0.11360 0.11776 0.12127 0.12526 0.13203 0.13728 0.14496 0.14771 0.15313 0.15701 0.16373 0.16548 0.16982 0.17172 0.17675 0.17961 0.18350 0.18884 0.19162 0.19411 0.19805 0.20338 0.20860 0.21104 0.21649 0.21883 0.22025 0.22456 0.22941 0.23129 0.23713 0.23813 0.24507 0.24822 0.25528 0.25860 0.25996 0.26376 0.26532 0.26725 0.27093 0.27415 0.27704 0.27901 0.28020 0.28284 0.28350 0.28875 0.29018 0.29122 0.29551 0.29675 0.29937 0.30152 0.30810 0.31824 0.32975 0.34247 0.34666 0.36410 0.37325 0.38340 0.39508 0.40972 0.42774 0.43305 0.44727 0.45125 0.46079 0.47183 0.48329 0.49035 0.49544 0.50387 0.51002 0.52347 0.53100 0.53462 0.53943 0.54658 0.55269 0.55710 0.55985 0.56256 0.56942 0.57311 0.58755 0.59720 0.59926 0.60426 0.60770 0.61379 0.62536 0.63339 0.63967 0.65258 0.65677 0.66087 0.66583 0.68068 0.68737 0.69370 0.70176 0.71134 0.72492 0.74565 0.77831 0.93426 0.94861 0.95639 0.96021 0.96689 0.96979 0.98757 0.99599 0.99839 1.01004 1.01405 1.02054 1.02483 1.02697 1.03358 1.04405 1.04584 1.04803 1.05054 1.06182 1.06376 1.06936 1.07112 1.08035 1.08211 1.08747 1.09066 1.09470 1.09518 1.10090 1.11008 1.11300 1.12027 1.12302 1.13280 1.13710 1.14049 1.15501 1.15666 1.16534 1.18041 1.18852 1.20215 1.22940 1.24424 1.24982 1.26073 1.27381 1.27548 1.28880 1.29404 1.29732 1.30122 1.30582 1.31528 1.32057 1.32766 1.33079 1.33502 1.34660 1.35689 1.36449 1.36782 1.37794 1.38468 1.40224 1.40556 1.41069 1.42100 1.42930 1.43487 1.44096 1.44758 1.46213 1.47288 1.47359 1.48175 1.48664 1.49832 1.50228 1.51435 1.52780 1.53905 1.54069 1.55015 1.56111 1.56253 1.57224 1.57899 1.59082 1.59498 1.59898 1.62069 1.62635 1.63598 1.65013 1.65851 1.66203 1.67755 1.68970 1.69325 1.70644 1.70785 1.72318 1.72883 1.74304 1.74806 1.75416 1.76781 1.77803 1.78377 1.79078 1.79961 1.80463 1.81881 1.82831 1.84357 1.85103 1.87089 1.91324 2.03147 2.04138 2.04453 2.05739 2.06476 2.06914 2.15241 2.18240 2.19804 2.23637 2.25673 2.27502 2.29127 2.29725 2.31350 2.33403 2.34010 2.35036 2.36280 2.36902 2.38172 2.39047 2.41927 2.42873 2.43711 2.44327 2.46368 2.48168 2.50688 2.51889 2.54322 2.55011 2.56720 2.57843 2.58751 2.59950 2.66595 2.67575 2.69543 2.69844 2.70610 2.71934 2.72551 2.72581 2.74261 2.74638 2.75220 2.75983 2.77307 2.78687 2.79664 2.81076 2.82353 2.82943 2.84419 2.86211 2.86754 2.87143 2.94222 2.95127 3.05994 3.07433 3.08180 3.08658 3.08938 3.09225 3.09296 3.10489 3.10687 3.11246 3.11444 3.11953 3.12478 3.12849 3.13237 3.14648 3.14830 3.15211 3.16042 3.16396 3.16900 3.17533 3.17881 3.18449 3.19182 3.19413 3.19795 3.20494 3.21493 3.22031 3.30420 3.31113 3.31261 3.31515 3.31598 3.32093 3.32152 3.33784 3.35027 3.35762 3.36477 3.37701 3.39348 3.39558 3.39928 3.68943 3.70076 3.70177 3.71566 3.72598 3.73056 3.73734 3.74032 3.74675 3.75333 3.76134 3.76999 3.77362 3.78399 3.86425 3.90768 3.91418 3.91804 3.92149 3.92841 3.93320 3.93737 3.94413 3.95420 3.96012 3.96215 3.97347 3.98662 3.99323 4.02700 5.00025 5.01476 5.01890 5.02066 5.03225 5.03698 5.04390 5.04977 5.05449 5.05932 5.07264 5.08551 5.14392 5.21346 5.24252 5.36404 5.39771 5.40892 5.41595 5.42429 5.43485 5.44962 5.45970 5.46342 5.47209 5.49624 5.52096 5.53540 5.55679 5.59143 5.66168 5.66601 5.67068 5.67155 5.67605 5.68185 5.68837 5.70543 5.71896 5.73127 5.75854 5.76886 5.78637 5.80359 5.82303 49.87429 49.88972 49.90752 49.91356 49.91514 49.92106 49.92589 49.93118 49.94491 49.94729 49.95621 49.96297 49.96704 49.97276 50.01206 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 -0.715336 0.388921 0.340766 -0.746651 0.343069 -0.769541 0.413595 0.409839 0.348215 -0.759772 0.362154 -0.722638 0.385889 -0.768764 0.377300 0.394546 -0.706640 0.359529 0.360987 -0.756175 0.387106 0.386432 -0.776428 0.356670 0.404930 -0.728049 0.371712 0.368177 -0.810435 0.434979 0.413392 -0.768366 0.363301 0.381447 -0.877603 0.441081 0.420089 -0.748832 0.397713 0.348226 -0.746338 0.358881 0.312240 0.381594 0.388787 -0.00000 0.0085 0.3211 0.2530 0.4089 -96.7423 -100.8531 -117.8162 -6.5161 -9.4988 2.9446 8.3949 4.2841 -12.6790 -6.5161 -9.4988 2.9446 -17.3867 -98.1953 -33.8258 -10.0278 26.9197 40.1836 37.9048 73.5702 46.0424 27.9317 -2640.3648 -2432.2508 -1262.6328 -323.8334 -327.7870 -11.9209 -4.6860 28.3973 -18.6822 -1015.6915 -906.1035 -610.9028 113.4001 -14.5747 87.6243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2312925 RMSD=1.601e-09 Dipole=0.0760222,-0.1082316,0.0915838 Quadrupole=11.2249267,-0.2744974,-10.9504294,-0.4862516,4.5190411,1.8612076 PG=C01 [X(H30O15)] 0 2.7955846812 3.5021207158 -1.3302113459 0 -1.1607574234 2.9868267833 0.6401079471 0 0.4115319393 2.0405700839 -0.3370066407 0 3.3917860285 -0.4066207698 0.3887664381 0 4.3545439803 -0.4580085658 0.4375572363 0 2.5604858153 0.7564565646 -1.9356475678 0 2.7182419843 1.7134995918 -1.7975838425 0 3.1874181812 0.0265857687 -0.4766592256 0 1.6135606547 0.6353006811 -1.7297577354 0 -2.1376575052 2.9067204429 0.7075055935 0 -2.4746181292 3.7988354483 0.8541520808 0 0.613182539 2.792000398 0.2552108297 0 1.0786020273 2.34963027 1.0023280372 0 -2.6589839776 1.205782952 -1.4886322413 0 -2.6018644593 1.8621014346 -0.7665269264 0 -3.0931539502 0.4259340767 -1.0854298688 0 -1.8612812239 -3.0933512053 -0.4908174816 0 -1.209953259 -2.8251022283 -1.1693635818 0 -1.3194384492 -3.1922405857 0.3166437348 0 -2.9000661898 0.5212980876 1.9835661497 0 -2.7117128449 1.3940493048 1.5850932556 0 -3.2692938178 -0.0161379772 1.2536254119 0 -3.6506460106 -1.0614138173 -0.1962503694 0 -4.5331526204 -1.4240953781 -0.3392612584 0 -3.0196540012 -1.816981997 -0.2985427325 0 2.1079853597 -2.8729132025 -0.0981901683 0 2.5813130214 -2.0386962586 0.1015550071 0 1.5452022489 -2.6626266807 -0.8712092405 0 -0.0893768552 0.3278303719 -1.0539067925 0 -0.9942071207 0.6312453644 -1.3055652083 0 -0.1748481483 0.0124979837 -0.1217748162 0 0.010582472 -3.1489237214 1.6078556767 0 0.1779235907 -3.7176780376 2.3687455271 0 0.8437923457 -3.1274348913 1.0749669717 0 -0.3398715568 -0.4174989486 1.5872795562 0 -0.2857459611 -1.388792686 1.7067162641 0 -1.256276824 -0.1449874857 1.8207950491 0 0.2578342229 -2.1781170327 -2.0924871386 0 0.1502954715 -1.22848118 -1.8515848097 0 0.4062900633 -2.2008199248 -3.0457148851 0 1.8362995481 1.1631270724 2.1510450564 0 2.4915780233 0.6992561733 1.5920928716 0 3.563545995 3.6575908481 -0.7666186944 0 1.0471779232 0.582125172 2.090934636 0 2.0438444916 3.3861497031 -0.709297733 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:2.7956,3.5021,-1.3302;-1.1608,2.9868,.6401;.4115,2.0406,-.337;3.3918,-.4066,.3888;4.3545,-.458,.4376;2.5605,.7565,-1.9356;2.7182,1.7135,-1.7976;3.1874,.0266,-.4767;1.6136,.6353,-1.7298;-2.1377,2.9067,.7075;-2.4746,3.7988,.8542;.6132,2.792,.2552;1.0786,2.3496,1.0023;-2.659,1.2058,-1.4886;-2.6019,1.8621,-.7665;-3.0932,.4259,-1.0854;-1.8613,-3.0934,-.4908;-1.21,-2.8251,-1.1694;-1.3194,-3.1922,.3166;-2.9001,.5213,1.9836;-2.7117,1.394,1.5851;-3.2693,-.0161,1.2536;-3.6506,-1.0614,-.1963;-4.5332,-1.4241,-.3393;-3.0197,-1.817,-.2985;2.108,-2.8729,-.0982;2.5813,-2.0387,.1016;1.5452,-2.6626,-.8712;-.0894,.3278,-1.0539;-.9942,.6312,-1.3056;-.1748,.0125,-.1218;.0106,-3.1489,1.6079;.1779,-3.7177,2.3687;.8438,-3.1274,1.075;-.3399,-.4175,1.5873;-.2857,-1.3888,1.7067;-1.2563,-.145,1.8208;.2578,-2.1781,-2.0925;.1503,-1.2285,-1.8516;.4063,-2.2008,-3.0457;1.8363,1.1631,2.151;2.4916,.6993,1.5921;3.5635,3.6576,-.7666;1.0472,.5821,2.0909;2.0438,3.3862,-.7093; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF4/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/ CONF4 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 1473.0590724440 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) -0.0515724771 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.449756 0.000000 2.967540 2.079002 0.000000 4.311450 5.683688 3.923953 0.000000 4.608469 6.505879 4.731827 0.965362 0.000000 2.821435 5.045465 2.970287 2.728866 3.213358 0.000000 1.850293 4.755033 2.749759 3.119086 3.519771 0.979735 0.000000 3.600198 5.377437 3.432372 0.989139 1.559746 1.747685 2.193319 0.000000 3.126576 4.340827 2.315040 2.955644 3.661362 0.976594 1.545132 2.101860 0.000000 5.370630 0.982493 2.887835 6.454035 7.317305 5.803658 5.592764 6.168781 5.017095 0.000000 5.712663 1.559296 3.583325 7.233059 8.058023 6.510862 6.192425 6.932502 5.779078 0.964840 0.000000 2.789393 1.825641 0.977769 4.239063 4.959193 3.568654 3.131837 3.848356 3.097129 2.790135 3.302569 0.000000 3.117211 2.356258 1.527848 3.650233 4.351275 3.655938 3.306446 3.468580 3.269465 3.277437 3.840251 0.985135 0.000000 5.920353 3.154098 3.383959 6.537300 7.461098 5.257812 5.409971 6.049381 4.317202 2.826303 3.499507 4.032883 4.634956 0.000000 5.669203 2.306603 3.049081 6.511962 7.431309 5.407324 5.421134 6.080208 4.494737 1.865339 2.528583 3.499312 4.112465 0.977473 0.000000 6.648314 3.642775 3.930650 6.702302 7.653042 5.726758 5.994774 6.322631 4.755224 3.206539 3.939674 4.597012 5.046077 0.979408 1.551013 0.000000 8.117341 6.224009 5.616626 5.965476 6.814939 6.038259 6.766497 5.934945 5.245221 6.124804 7.048926 6.427822 6.363839 4.484921 5.018066 3.775771 0.000000 7.490257 6.087292 5.195844 5.427046 6.256913 5.256516 6.035254 5.286666 4.501184 6.102218 7.040635 6.074955 6.060659 4.295306 4.906075 3.758022 0.978065 0.000000 8.028700 6.189562 5.550300 5.473620 6.299581 5.976524 6.696201 5.594813 5.238350 6.166002 7.106230 6.288874 6.077260 4.939232 5.325810 4.266505 0.977428 1.534599 0.000000 7.232348 3.302863 4.319714 6.556815 7.481882 6.725560 6.876324 6.584445 5.845904 2.810665 3.492683 4.526170 4.487252 3.547225 3.074035 3.076542 4.501926 4.898555 4.366622 0.000000 6.578244 2.415657 3.723858 6.475053 7.394521 6.371673 6.405385 6.396915 5.501993 1.840618 2.524576 3.844188 3.952118 3.079937 2.400262 2.866084 5.016912 5.257714 4.957968 0.977728 0.000000 7.472423 3.720232 4.506510 6.728331 7.680112 6.689895 6.939172 6.684672 5.759098 3.181501 3.917284 4.894496 4.956229 3.063584 2.838003 2.386971 3.807207 4.242881 3.842850 0.978765 1.552223 0.000000 7.979073 4.825691 5.113062 7.096960 8.052880 6.701367 7.129316 6.929754 5.739543 4.341889 5.109639 5.764794 5.952949 2.791742 3.157863 1.820341 2.723484 3.164574 3.199689 2.796417 3.175544 1.827613 0.000000 8.885943 5.638124 6.037700 8.023087 8.973735 7.590979 8.034546 7.856880 6.629983 5.058664 5.739408 6.679343 6.894393 3.427801 3.835560 2.460279 3.154090 3.700749 3.726192 3.441955 3.868168 2.473251 0.964784 0.000000 7.948220 5.235756 5.162870 6.600612 7.534418 6.359297 6.901802 6.477516 5.434036 4.909523 5.758748 5.894647 5.987372 3.268563 3.732186 2.378080 1.734334 2.247143 2.271679 3.269538 3.735456 2.390520 0.989696 1.564192 0.000000 6.529298 6.750283 5.203586 2.822741 3.341529 4.093083 4.929050 3.116971 3.900517 7.216564 8.149812 5.869461 5.435598 6.425970 6.711909 6.237699 3.994725 3.486892 3.467173 6.398043 6.653563 6.237283 6.037630 6.801610 5.239066 0.000000 5.726825 6.288801 4.641196 1.844730 2.399129 3.458830 4.207666 2.228696 3.382382 6.862434 7.759228 5.218503 4.725139 6.365222 6.544854 6.299437 4.604329 4.075214 4.073425 6.335697 6.480799 6.296635 6.315147 7.154556 5.619614 0.979722 0.000000 6.307000 6.443805 4.867303 3.176000 3.803368 3.722091 4.624357 3.175595 3.408534 6.861007 7.802969 5.647162 5.371273 5.746389 6.138590 5.576688 3.454613 2.776000 3.146053 6.168268 6.372705 5.890518 5.478713 6.226020 4.677710 0.979032 1.552123 0.000000 4.298310 3.329835 1.923105 3.839169 4.752940 2.825413 3.218052 3.340860 1.857770 3.734796 4.623629 2.877414 3.111262 2.750030 2.957899 3.005544 3.893738 3.348135 3.972702 4.142903 3.870115 3.943969 3.917679 4.829814 3.709086 3.998319 3.750750 3.412926 0.000000 4.754477 3.059763 2.213686 4.815066 5.730104 3.612274 3.898158 4.305658 2.642046 3.246185 4.109699 3.112649 3.546231 1.770618 2.095264 2.120422 3.910019 3.465752 4.166099 3.802995 3.447840 3.484908 3.339512 4.205033 3.333219 4.833268 4.678987 4.181729 0.986970 0.000000 4.739331 3.224766 2.122085 3.627284 4.587987 3.365362 3.751228 3.380973 2.484331 3.594002 4.536268 2.913545 2.880440 3.076225 3.118837 3.100979 3.553385 3.197008 3.431129 3.481114 3.355259 3.386464 3.638682 4.594118 3.386911 3.679332 3.442920 3.267494 0.987730 1.567022 0.000000 7.786197 6.321076 5.556446 4.520945 5.242197 5.857509 6.524691 4.951903 5.294295 6.488173 7.417253 6.122692 5.633953 5.973131 6.129677 5.446703 2.812720 3.050822 1.854201 4.699315 5.296226 4.549441 4.584440 5.235630 3.819785 2.717696 3.179654 2.955893 4.379816 4.877223 3.608406 0.000000 8.524079 7.051995 6.366560 5.021188 5.639068 6.649984 7.301316 5.583269 6.148757 7.211400 8.113442 6.858017 6.284151 6.867887 6.977900 6.308787 3.567246 3.903986 2.594089 5.252742 5.924008 5.179595 5.319106 5.898140 4.577289 3.244154 3.706132 3.671497 5.305859 5.812709 4.499039 0.964592 0.000000 7.317471 6.449149 5.374830 3.790247 4.456176 5.205329 5.932938 4.224686 4.755755 6.740556 7.683347 5.980376 5.482577 6.133373 6.337123 5.726543 3.125742 3.057171 2.293212 5.306155 5.774571 5.160384 5.107290 5.814890 4.304653 1.743348 2.269771 2.120289 4.164345 4.813819 3.511267 0.989278 1.570233 0.000000 5.805709 3.627730 3.210855 3.919416 4.833326 4.711821 5.034929 4.110818 3.990867 3.880267 4.782478 3.603277 3.164054 4.180258 3.981657 3.928781 3.713941 3.762004 3.205192 2.755536 2.984517 2.975555 3.815342 4.723177 3.563160 3.855110 3.656361 3.825999 2.755745 3.145882 1.770027 2.753892 3.430741 3.001213 0.000000 6.529821 4.587956 4.052595 4.028138 4.899940 5.096071 5.561320 4.339734 4.417428 4.783245 5.694692 4.515968 4.041462 4.751245 4.695705 4.355554 3.196402 3.344993 2.500649 3.249579 3.693821 3.315272 3.879563 4.714630 3.417406 3.345183 3.349469 3.408918 3.256746 3.695445 2.306359 1.787637 2.465153 2.167450 0.980105 0.000000 6.296652 3.348344 3.494904 4.870693 5.787283 5.430575 5.687129 5.005413 4.631549 3.365883 4.239398 3.817307 3.513498 3.839854 3.540233 3.485142 3.795054 4.015745 3.398855 1.781144 2.131310 2.095357 3.262103 4.127938 3.224385 4.737335 4.611834 4.629652 3.138331 3.231926 2.228871 3.267095 3.888611 3.723109 0.984170 1.581770 0.000000 6.267882 6.012996 4.571942 4.372239 5.113016 3.733433 4.613595 4.006754 3.144024 6.279643 7.202287 5.508178 5.545452 4.508131 5.124394 4.361693 2.809564 1.850715 3.052892 5.820085 5.924794 5.320832 4.485416 5.157122 3.753743 2.807672 3.198720 1.839453 2.734772 3.174802 2.978207 3.833554 4.720088 3.358172 4.122828 3.918221 4.662609 0.000000 5.444996 5.069143 3.612324 4.025157 4.848660 3.123470 3.905447 3.562264 2.372692 5.374343 6.283717 4.562579 4.670059 3.734893 4.278251 3.720759 3.062004 2.205652 3.273787 5.203347 5.184546 4.775531 4.149120 4.925452 3.578666 3.100177 3.221964 2.227931 1.765174 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5.249478 5.814980 6.635137 7.588517 6.346624 3.970465 3.118676 4.273844 3.714916 4.533403 3.243271 4.578654 5.046335 4.198355 3.043727 3.476581 3.848567 5.181218 4.588757 5.853899 0.978261 0.000000 0.965180 4.974721 3.568545 4.228739 4.360490 3.284713 2.357312 3.661932 3.723482 5.936377 6.253501 3.240066 3.318867 6.727001 6.421532 7.406544 8.664874 8.060633 8.481579 7.692732 7.073404 8.016568 8.639380 9.568840 8.574880 6.724057 5.845186 6.635495 4.951130 5.497485 5.261000 8.036810 8.699859 7.538241 6.114234 6.811785 6.662207 6.836750 6.058146 7.034452 4.209334 3.932478 0.000000 4.825717 3.572459 2.902758 3.061402 3.841120 4.305097 4.380986 3.388479 3.862811 4.178612 4.927464 2.905475 2.076084 5.190172 4.808215 5.220731 5.351047 5.228134 4.795291 3.949173 3.878705 4.437447 5.477407 6.408655 5.291922 4.225502 3.630414 4.421622 3.353573 3.963064 2.591121 3.902387 4.395576 3.851544 1.782364 2.410151 2.430550 5.073758 4.430141 5.877133 0.981779 1.532597 4.894508 0.000000 0.981884 3.499975 2.147936 4.172265 4.629488 2.947226 2.106404 3.556480 2.965409 4.440962 4.799082 1.824852 2.221650 5.241942 4.889643 5.940800 7.568466 7.026984 7.459185 6.316735 5.643405 6.607425 7.243705 8.156732 7.271885 6.289152 5.511380 6.071454 3.744690 4.144248 4.080356 7.225686 7.963691 6.859337 5.042233 5.836454 5.455374 6.005340 5.117144 6.273329 3.628562 3.565987 1.544817 4.086221 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:-4.3532,-1.4302,-.9353;-.5283,-3.1829,.5133;-1.4631,-1.4969,-.2649;-2.6011,2.1009,.8113;-3.3794,2.6462,.9813;-2.7752,.8154,-1.5895;-3.3973,.0767,-1.4242;-2.7546,1.6772,-.0692;-1.8907,.4098,-1.5063;.3443,-3.6308,.4557;.1741,-4.5741,.5662;-1.9627,-2.0649,.3546;-2.0376,-1.4896,1.1508;1.4339,-2.3282,-1.8036;1.1207,-2.8989,-1.0744;2.2561,-1.9172,-1.4654;3.1412,1.683,-.7502;2.375,1.8368,-1.3383;2.8276,2.0029,.1186;2.3875,-2.0796,1.604;1.724,-2.6987,1.2402;2.9,-1.7731,.8285;3.6097,-.9986,-.667;4.5282,-1.1444,-.9239;3.4653,-.0199,-.6951;-.274,3.5525,.1442;-1.0901,3.0799,.4095;.0024,3.1249,-.6921;-.2185,-.2616,-1.0544;.3553,-.9786,-1.416;.1244,-.0939,-.1434;1.8295,2.5863,1.5682;2.0739,3.112,2.3392;1.0566,3.0364,1.1454;.6819,.0832,1.5272;1.162,.9297,1.6441;1.3362,-.6424,1.6451;.6941,2.1112,-2.0624;.3109,1.2337,-1.8288;.474,2.265,-2.9893;-1.9211,-.1528,2.3759;-2.2911,.618,1.9005;-5.0187,-1.1934,-.2776;-.9569,-.0691,2.2112;-3.5892,-1.7625,-.4156; 0.3146136 0.2712485 0.2021652 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= 6.86D-05 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= 523 520 520 520 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23129248945 -1147.23129249 1 1.143317477359e+03 -5.656784942043e+03 1.893214587703e+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. PT17097.500S Thu Jul 18 11:09:15 2024 -19.13087 -19.12921 -19.12805 -19.12768 -19.12737 -19.12373 -19.12362 -19.12262 -19.11728 -19.11644 -19.11623 -19.11474 -19.11439 -19.11355 -19.11079 -1.03152 -1.02425 -1.02222 -1.01891 -1.01717 -1.01510 -1.01363 -1.00895 -1.00688 -1.00223 -0.99858 -0.99511 -0.99341 -0.99261 -0.98804 -0.54645 -0.54447 -0.54267 -0.53794 -0.53714 -0.53277 -0.53077 -0.52972 -0.52900 -0.52604 -0.52293 -0.52241 -0.52131 -0.51969 -0.51636 -0.44704 -0.43703 -0.43488 -0.43079 -0.41937 -0.41111 -0.40223 -0.40162 -0.39489 -0.39387 -0.39236 -0.38498 -0.37944 -0.37350 -0.36193 -0.33138 -0.33000 -0.32936 -0.32748 -0.32630 -0.32585 -0.32451 -0.32204 -0.32090 -0.31885 -0.31741 -0.31677 -0.31568 -0.31373 -0.31205 -0.00045 0.02728 0.03031 0.04415 0.05557 0.05994 0.07345 0.07848 0.08123 0.09613 0.09999 0.10806 0.11092 0.11360 0.11776 0.12127 0.12526 0.13203 0.13728 0.14496 0.14771 0.15313 0.15701 0.16373 0.16548 0.16982 0.17172 0.17675 0.17961 0.18350 0.18884 0.19162 0.19411 0.19805 0.20338 0.20860 0.21104 0.21649 0.21883 0.22025 0.22456 0.22941 0.23129 0.23713 0.23813 0.24507 0.24822 0.25528 0.25860 0.25996 0.26376 0.26532 0.26725 0.27093 0.27415 0.27704 0.27901 0.28020 0.28284 0.28350 0.28875 0.29018 0.29122 0.29551 0.29675 0.29937 0.30152 0.30810 0.31824 0.32975 0.34247 0.34666 0.36410 0.37325 0.38340 0.39508 0.40972 0.42774 0.43305 0.44727 0.45125 0.46079 0.47183 0.48329 0.49035 0.49544 0.50387 0.51002 0.52347 0.53100 0.53462 0.53943 0.54658 0.55269 0.55710 0.55985 0.56256 0.56942 0.57311 0.58755 0.59720 0.59926 0.60426 0.60770 0.61379 0.62536 0.63339 0.63967 0.65258 0.65677 0.66087 0.66583 0.68068 0.68737 0.69370 0.70176 0.71134 0.72492 0.74565 0.77831 0.93426 0.94861 0.95639 0.96021 0.96689 0.96979 0.98757 0.99599 0.99839 1.01004 1.01405 1.02054 1.02483 1.02697 1.03358 1.04405 1.04584 1.04803 1.05054 1.06182 1.06376 1.06936 1.07112 1.08035 1.08211 1.08747 1.09066 1.09470 1.09518 1.10090 1.11008 1.11300 1.12027 1.12302 1.13280 1.13710 1.14049 1.15501 1.15666 1.16534 1.18041 1.18852 1.20215 1.22940 1.24424 1.24982 1.26073 1.27381 1.27548 1.28880 1.29404 1.29732 1.30122 1.30582 1.31528 1.32057 1.32766 1.33079 1.33502 1.34660 1.35689 1.36449 1.36782 1.37794 1.38468 1.40224 1.40556 1.41069 1.42100 1.42930 1.43487 1.44096 1.44758 1.46213 1.47288 1.47359 1.48175 1.48664 1.49832 1.50228 1.51435 1.52780 1.53905 1.54069 1.55015 1.56111 1.56253 1.57224 1.57899 1.59082 1.59498 1.59898 1.62069 1.62635 1.63598 1.65013 1.65851 1.66203 1.67755 1.68970 1.69325 1.70644 1.70785 1.72318 1.72883 1.74304 1.74806 1.75416 1.76781 1.77803 1.78377 1.79078 1.79961 1.80463 1.81881 1.82831 1.84357 1.85103 1.87089 1.91324 2.03147 2.04138 2.04453 2.05739 2.06476 2.06914 2.15241 2.18240 2.19804 2.23637 2.25673 2.27502 2.29127 2.29725 2.31350 2.33403 2.34010 2.35036 2.36280 2.36902 2.38172 2.39047 2.41927 2.42873 2.43711 2.44327 2.46368 2.48168 2.50688 2.51889 2.54322 2.55011 2.56720 2.57843 2.58751 2.59950 2.66595 2.67575 2.69543 2.69844 2.70610 2.71934 2.72551 2.72581 2.74261 2.74638 2.75220 2.75983 2.77307 2.78687 2.79664 2.81076 2.82353 2.82943 2.84419 2.86211 2.86754 2.87143 2.94222 2.95127 3.05994 3.07433 3.08180 3.08658 3.08938 3.09225 3.09296 3.10489 3.10687 3.11246 3.11444 3.11953 3.12478 3.12849 3.13237 3.14648 3.14830 3.15211 3.16042 3.16396 3.16900 3.17533 3.17881 3.18449 3.19182 3.19413 3.19795 3.20494 3.21493 3.22031 3.30420 3.31113 3.31261 3.31515 3.31598 3.32093 3.32152 3.33784 3.35027 3.35762 3.36477 3.37701 3.39348 3.39558 3.39928 3.68943 3.70076 3.70177 3.71566 3.72598 3.73056 3.73734 3.74032 3.74675 3.75333 3.76134 3.76999 3.77362 3.78399 3.86425 3.90768 3.91418 3.91804 3.92149 3.92841 3.93320 3.93737 3.94413 3.95420 3.96012 3.96215 3.97347 3.98662 3.99323 4.02700 5.00025 5.01476 5.01890 5.02066 5.03225 5.03698 5.04390 5.04977 5.05449 5.05932 5.07264 5.08551 5.14392 5.21346 5.24252 5.36404 5.39771 5.40892 5.41595 5.42429 5.43485 5.44962 5.45970 5.46342 5.47209 5.49624 5.52096 5.53540 5.55679 5.59143 5.66168 5.66601 5.67068 5.67155 5.67605 5.68185 5.68837 5.70543 5.71896 5.73127 5.75854 5.76886 5.78637 5.80359 5.82303 49.87429 49.88972 49.90752 49.91356 49.91514 49.92106 49.92589 49.93118 49.94491 49.94729 49.95621 49.96297 49.96704 49.97276 50.01206 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 -0.715336 0.388921 0.340766 -0.746651 0.343069 -0.769541 0.413595 0.409839 0.348215 -0.759772 0.362154 -0.722638 0.385889 -0.768764 0.377300 0.394546 -0.706640 0.359529 0.360987 -0.756175 0.387106 0.386432 -0.776428 0.356670 0.404930 -0.728049 0.371712 0.368177 -0.810435 0.434979 0.413392 -0.768366 0.363301 0.381447 -0.877603 0.441081 0.420089 -0.748832 0.397713 0.348226 -0.746338 0.358881 0.312240 0.381594 0.388787 -0.00000 0.0085 0.3211 0.2530 0.4089 -96.7423 -100.8531 -117.8162 -6.5161 -9.4988 2.9446 8.3949 4.2841 -12.6790 -6.5161 -9.4988 2.9446 -17.3867 -98.1953 -33.8258 -10.0278 26.9197 40.1836 37.9048 73.5702 46.0424 27.9317 -2640.3648 -2432.2508 -1262.6328 -323.8334 -327.7870 -11.9209 -4.6860 28.3973 -18.6822 -1015.6915 -906.1035 -610.9028 113.4001 -14.5747 87.6243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2312925 RMSD=1.601e-09 Dipole=0.0760222,-0.1082316,0.0915838 Quadrupole=11.2249267,-0.2744974,-10.9504294,-0.4862516,4.5190411,1.8612076 PG=C01 [X(H30O15)] 0 2.7955846812 3.5021207158 -1.3302113459 0 -1.1607574234 2.9868267833 0.6401079471 0 0.4115319393 2.0405700839 -0.3370066407 0 3.3917860285 -0.4066207698 0.3887664381 0 4.3545439803 -0.4580085658 0.4375572363 0 2.5604858153 0.7564565646 -1.9356475678 0 2.7182419843 1.7134995918 -1.7975838425 0 3.1874181812 0.0265857687 -0.4766592256 0 1.6135606547 0.6353006811 -1.7297577354 0 -2.1376575052 2.9067204429 0.7075055935 0 -2.4746181292 3.7988354483 0.8541520808 0 0.613182539 2.792000398 0.2552108297 0 1.0786020273 2.34963027 1.0023280372 0 -2.6589839776 1.205782952 -1.4886322413 0 -2.6018644593 1.8621014346 -0.7665269264 0 -3.0931539502 0.4259340767 -1.0854298688 0 -1.8612812239 -3.0933512053 -0.4908174816 0 -1.209953259 -2.8251022283 -1.1693635818 0 -1.3194384492 -3.1922405857 0.3166437348 0 -2.9000661898 0.5212980876 1.9835661497 0 -2.7117128449 1.3940493048 1.5850932556 0 -3.2692938178 -0.0161379772 1.2536254119 0 -3.6506460106 -1.0614138173 -0.1962503694 0 -4.5331526204 -1.4240953781 -0.3392612584 0 -3.0196540012 -1.816981997 -0.2985427325 0 2.1079853597 -2.8729132025 -0.0981901683 0 2.5813130214 -2.0386962586 0.1015550071 0 1.5452022489 -2.6626266807 -0.8712092405 0 -0.0893768552 0.3278303719 -1.0539067925 0 -0.9942071207 0.6312453644 -1.3055652083 0 -0.1748481483 0.0124979837 -0.1217748162 0 0.010582472 -3.1489237214 1.6078556767 0 0.1779235907 -3.7176780376 2.3687455271 0 0.8437923457 -3.1274348913 1.0749669717 0 -0.3398715568 -0.4174989486 1.5872795562 0 -0.2857459611 -1.388792686 1.7067162641 0 -1.256276824 -0.1449874857 1.8207950491 0 0.2578342229 -2.1781170327 -2.0924871386 0 0.1502954715 -1.22848118 -1.8515848097 0 0.4062900633 -2.2008199248 -3.0457148851 0 1.8362995481 1.1631270724 2.1510450564 0 2.4915780233 0.6992561733 1.5920928716 0 3.563545995 3.6575908481 -0.7666186944 0 1.0471779232 0.582125172 2.090934636 0 2.0438444916 3.3861497031 -0.709297733 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:2.7956,3.5021,-1.3302;-1.1608,2.9868,.6401;.4115,2.0406,-.337;3.3918,-.4066,.3888;4.3545,-.458,.4376;2.5605,.7565,-1.9356;2.7182,1.7135,-1.7976;3.1874,.0266,-.4767;1.6136,.6353,-1.7298;-2.1377,2.9067,.7075;-2.4746,3.7988,.8542;.6132,2.792,.2552;1.0786,2.3496,1.0023;-2.659,1.2058,-1.4886;-2.6019,1.8621,-.7665;-3.0932,.4259,-1.0854;-1.8613,-3.0934,-.4908;-1.21,-2.8251,-1.1694;-1.3194,-3.1922,.3166;-2.9001,.5213,1.9836;-2.7117,1.394,1.5851;-3.2693,-.0161,1.2536;-3.6506,-1.0614,-.1963;-4.5332,-1.4241,-.3393;-3.0197,-1.817,-.2985;2.108,-2.8729,-.0982;2.5813,-2.0387,.1016;1.5452,-2.6626,-.8712;-.0894,.3278,-1.0539;-.9942,.6312,-1.3056;-.1748,.0125,-.1218;.0106,-3.1489,1.6079;.1779,-3.7177,2.3687;.8438,-3.1274,1.075;-.3399,-.4175,1.5873;-.2857,-1.3888,1.7067;-1.2563,-.145,1.8208;.2578,-2.1781,-2.0925;.1503,-1.2285,-1.8516;.4063,-2.2008,-3.0457;1.8363,1.1631,2.151;2.4916,.6993,1.5921;3.5635,3.6576,-.7666;1.0472,.5821,2.0909;2.0438,3.3862,-.7093; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF4/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/ CONF4 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 1473.0590724440 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) -0.0515724771 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.449756 0.000000 2.967540 2.079002 0.000000 4.311450 5.683688 3.923953 0.000000 4.608469 6.505879 4.731827 0.965362 0.000000 2.821435 5.045465 2.970287 2.728866 3.213358 0.000000 1.850293 4.755033 2.749759 3.119086 3.519771 0.979735 0.000000 3.600198 5.377437 3.432372 0.989139 1.559746 1.747685 2.193319 0.000000 3.126576 4.340827 2.315040 2.955644 3.661362 0.976594 1.545132 2.101860 0.000000 5.370630 0.982493 2.887835 6.454035 7.317305 5.803658 5.592764 6.168781 5.017095 0.000000 5.712663 1.559296 3.583325 7.233059 8.058023 6.510862 6.192425 6.932502 5.779078 0.964840 0.000000 2.789393 1.825641 0.977769 4.239063 4.959193 3.568654 3.131837 3.848356 3.097129 2.790135 3.302569 0.000000 3.117211 2.356258 1.527848 3.650233 4.351275 3.655938 3.306446 3.468580 3.269465 3.277437 3.840251 0.985135 0.000000 5.920353 3.154098 3.383959 6.537300 7.461098 5.257812 5.409971 6.049381 4.317202 2.826303 3.499507 4.032883 4.634956 0.000000 5.669203 2.306603 3.049081 6.511962 7.431309 5.407324 5.421134 6.080208 4.494737 1.865339 2.528583 3.499312 4.112465 0.977473 0.000000 6.648314 3.642775 3.930650 6.702302 7.653042 5.726758 5.994774 6.322631 4.755224 3.206539 3.939674 4.597012 5.046077 0.979408 1.551013 0.000000 8.117341 6.224009 5.616626 5.965476 6.814939 6.038259 6.766497 5.934945 5.245221 6.124804 7.048926 6.427822 6.363839 4.484921 5.018066 3.775771 0.000000 7.490257 6.087292 5.195844 5.427046 6.256913 5.256516 6.035254 5.286666 4.501184 6.102218 7.040635 6.074955 6.060659 4.295306 4.906075 3.758022 0.978065 0.000000 8.028700 6.189562 5.550300 5.473620 6.299581 5.976524 6.696201 5.594813 5.238350 6.166002 7.106230 6.288874 6.077260 4.939232 5.325810 4.266505 0.977428 1.534599 0.000000 7.232348 3.302863 4.319714 6.556815 7.481882 6.725560 6.876324 6.584445 5.845904 2.810665 3.492683 4.526170 4.487252 3.547225 3.074035 3.076542 4.501926 4.898555 4.366622 0.000000 6.578244 2.415657 3.723858 6.475053 7.394521 6.371673 6.405385 6.396915 5.501993 1.840618 2.524576 3.844188 3.952118 3.079937 2.400262 2.866084 5.016912 5.257714 4.957968 0.977728 0.000000 7.472423 3.720232 4.506510 6.728331 7.680112 6.689895 6.939172 6.684672 5.759098 3.181501 3.917284 4.894496 4.956229 3.063584 2.838003 2.386971 3.807207 4.242881 3.842850 0.978765 1.552223 0.000000 7.979073 4.825691 5.113062 7.096960 8.052880 6.701367 7.129316 6.929754 5.739543 4.341889 5.109639 5.764794 5.952949 2.791742 3.157863 1.820341 2.723484 3.164574 3.199689 2.796417 3.175544 1.827613 0.000000 8.885943 5.638124 6.037700 8.023087 8.973735 7.590979 8.034546 7.856880 6.629983 5.058664 5.739408 6.679343 6.894393 3.427801 3.835560 2.460279 3.154090 3.700749 3.726192 3.441955 3.868168 2.473251 0.964784 0.000000 7.948220 5.235756 5.162870 6.600612 7.534418 6.359297 6.901802 6.477516 5.434036 4.909523 5.758748 5.894647 5.987372 3.268563 3.732186 2.378080 1.734334 2.247143 2.271679 3.269538 3.735456 2.390520 0.989696 1.564192 0.000000 6.529298 6.750283 5.203586 2.822741 3.341529 4.093083 4.929050 3.116971 3.900517 7.216564 8.149812 5.869461 5.435598 6.425970 6.711909 6.237699 3.994725 3.486892 3.467173 6.398043 6.653563 6.237283 6.037630 6.801610 5.239066 0.000000 5.726825 6.288801 4.641196 1.844730 2.399129 3.458830 4.207666 2.228696 3.382382 6.862434 7.759228 5.218503 4.725139 6.365222 6.544854 6.299437 4.604329 4.075214 4.073425 6.335697 6.480799 6.296635 6.315147 7.154556 5.619614 0.979722 0.000000 6.307000 6.443805 4.867303 3.176000 3.803368 3.722091 4.624357 3.175595 3.408534 6.861007 7.802969 5.647162 5.371273 5.746389 6.138590 5.576688 3.454613 2.776000 3.146053 6.168268 6.372705 5.890518 5.478713 6.226020 4.677710 0.979032 1.552123 0.000000 4.298310 3.329835 1.923105 3.839169 4.752940 2.825413 3.218052 3.340860 1.857770 3.734796 4.623629 2.877414 3.111262 2.750030 2.957899 3.005544 3.893738 3.348135 3.972702 4.142903 3.870115 3.943969 3.917679 4.829814 3.709086 3.998319 3.750750 3.412926 0.000000 4.754477 3.059763 2.213686 4.815066 5.730104 3.612274 3.898158 4.305658 2.642046 3.246185 4.109699 3.112649 3.546231 1.770618 2.095264 2.120422 3.910019 3.465752 4.166099 3.802995 3.447840 3.484908 3.339512 4.205033 3.333219 4.833268 4.678987 4.181729 0.986970 0.000000 4.739331 3.224766 2.122085 3.627284 4.587987 3.365362 3.751228 3.380973 2.484331 3.594002 4.536268 2.913545 2.880440 3.076225 3.118837 3.100979 3.553385 3.197008 3.431129 3.481114 3.355259 3.386464 3.638682 4.594118 3.386911 3.679332 3.442920 3.267494 0.987730 1.567022 0.000000 7.786197 6.321076 5.556446 4.520945 5.242197 5.857509 6.524691 4.951903 5.294295 6.488173 7.417253 6.122692 5.633953 5.973131 6.129677 5.446703 2.812720 3.050822 1.854201 4.699315 5.296226 4.549441 4.584440 5.235630 3.819785 2.717696 3.179654 2.955893 4.379816 4.877223 3.608406 0.000000 8.524079 7.051995 6.366560 5.021188 5.639068 6.649984 7.301316 5.583269 6.148757 7.211400 8.113442 6.858017 6.284151 6.867887 6.977900 6.308787 3.567246 3.903986 2.594089 5.252742 5.924008 5.179595 5.319106 5.898140 4.577289 3.244154 3.706132 3.671497 5.305859 5.812709 4.499039 0.964592 0.000000 7.317471 6.449149 5.374830 3.790247 4.456176 5.205329 5.932938 4.224686 4.755755 6.740556 7.683347 5.980376 5.482577 6.133373 6.337123 5.726543 3.125742 3.057171 2.293212 5.306155 5.774571 5.160384 5.107290 5.814890 4.304653 1.743348 2.269771 2.120289 4.164345 4.813819 3.511267 0.989278 1.570233 0.000000 5.805709 3.627730 3.210855 3.919416 4.833326 4.711821 5.034929 4.110818 3.990867 3.880267 4.782478 3.603277 3.164054 4.180258 3.981657 3.928781 3.713941 3.762004 3.205192 2.755536 2.984517 2.975555 3.815342 4.723177 3.563160 3.855110 3.656361 3.825999 2.755745 3.145882 1.770027 2.753892 3.430741 3.001213 0.000000 6.529821 4.587956 4.052595 4.028138 4.899940 5.096071 5.561320 4.339734 4.417428 4.783245 5.694692 4.515968 4.041462 4.751245 4.695705 4.355554 3.196402 3.344993 2.500649 3.249579 3.693821 3.315272 3.879563 4.714630 3.417406 3.345183 3.349469 3.408918 3.256746 3.695445 2.306359 1.787637 2.465153 2.167450 0.980105 0.000000 6.296652 3.348344 3.494904 4.870693 5.787283 5.430575 5.687129 5.005413 4.631549 3.365883 4.239398 3.817307 3.513498 3.839854 3.540233 3.485142 3.795054 4.015745 3.398855 1.781144 2.131310 2.095357 3.262103 4.127938 3.224385 4.737335 4.611834 4.629652 3.138331 3.231926 2.228871 3.267095 3.888611 3.723109 0.984170 1.581770 0.000000 6.267882 6.012996 4.571942 4.372239 5.113016 3.733433 4.613595 4.006754 3.144024 6.279643 7.202287 5.508178 5.545452 4.508131 5.124394 4.361693 2.809564 1.850715 3.052892 5.820085 5.924794 5.320832 4.485416 5.157122 3.753743 2.807672 3.198720 1.839453 2.734772 3.174802 2.978207 3.833554 4.720088 3.358172 4.122828 3.918221 4.662609 0.000000 5.444996 5.069143 3.612324 4.025157 4.848660 3.123470 3.905447 3.562264 2.372692 5.374343 6.283717 4.562579 4.670059 3.734893 4.278251 3.720759 3.062004 2.205652 3.273787 5.203347 5.184546 4.775531 4.149120 4.925452 3.578666 3.100177 3.221964 2.227931 1.765174 2.250912 2.153599 3.959210 4.899801 3.556918 3.567036 3.588501 4.079066 0.985600 0.000000 6.416791 6.553824 5.032546 4.891625 5.546105 3.823388 4.714324 4.392728 3.351541 6.829737 7.713913 5.988921 6.127418 4.839975 5.545360 4.794649 3.530721 2.553951 3.907238 6.605724 6.639986 6.063586 5.086888 5.685621 4.408104 3.469204 3.829140 2.497771 3.256848 3.606953 3.712940 4.765627 5.627556 4.246180 5.020122 4.870719 5.538366 0.964986 1.561065 0.000000 4.302356 3.819838 2.998378 2.826530 3.450460 4.170238 4.083185 3.165766 3.922862 4.573430 5.216599 2.782702 1.816988 5.784172 5.357060 5.942873 6.226488 6.017536 5.682688 4.782589 4.588904 5.316306 6.369062 7.311995 6.201759 4.628444 3.873903 4.884173 3.831144 4.499202 3.245670 4.714030 5.159444 4.533424 2.748078 3.348552 3.374057 5.626991 4.958170 6.353533 0.000000 4.060583 4.413480 3.138015 1.865833 2.478479 3.528877 3.545416 2.283947 3.436524 5.204346 5.900428 3.113712 2.251235 6.022933 5.732229 6.199441 6.137570 5.809310 5.594137 5.408766 5.249478 5.814980 6.635137 7.588517 6.346624 3.970465 3.118676 4.273844 3.714916 4.533403 3.243271 4.578654 5.046335 4.198355 3.043727 3.476581 3.848567 5.181218 4.588757 5.853899 0.978261 0.000000 0.965180 4.974721 3.568545 4.228739 4.360490 3.284713 2.357312 3.661932 3.723482 5.936377 6.253501 3.240066 3.318867 6.727001 6.421532 7.406544 8.664874 8.060633 8.481579 7.692732 7.073404 8.016568 8.639380 9.568840 8.574880 6.724057 5.845186 6.635495 4.951130 5.497485 5.261000 8.036810 8.699859 7.538241 6.114234 6.811785 6.662207 6.836750 6.058146 7.034452 4.209334 3.932478 0.000000 4.825717 3.572459 2.902758 3.061402 3.841120 4.305097 4.380986 3.388479 3.862811 4.178612 4.927464 2.905475 2.076084 5.190172 4.808215 5.220731 5.351047 5.228134 4.795291 3.949173 3.878705 4.437447 5.477407 6.408655 5.291922 4.225502 3.630414 4.421622 3.353573 3.963064 2.591121 3.902387 4.395576 3.851544 1.782364 2.410151 2.430550 5.073758 4.430141 5.877133 0.981779 1.532597 4.894508 0.000000 0.981884 3.499975 2.147936 4.172265 4.629488 2.947226 2.106404 3.556480 2.965409 4.440962 4.799082 1.824852 2.221650 5.241942 4.889643 5.940800 7.568466 7.026984 7.459185 6.316735 5.643405 6.607425 7.243705 8.156732 7.271885 6.289152 5.511380 6.071454 3.744690 4.144248 4.080356 7.225686 7.963691 6.859337 5.042233 5.836454 5.455374 6.005340 5.117144 6.273329 3.628562 3.565987 1.544817 4.086221 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:-4.3532,-1.4302,-.9353;-.5283,-3.1829,.5133;-1.4631,-1.4969,-.2649;-2.6011,2.1009,.8113;-3.3794,2.6462,.9813;-2.7752,.8154,-1.5895;-3.3973,.0767,-1.4242;-2.7546,1.6772,-.0692;-1.8907,.4098,-1.5063;.3443,-3.6308,.4557;.1741,-4.5741,.5662;-1.9627,-2.0649,.3546;-2.0376,-1.4896,1.1508;1.4339,-2.3282,-1.8036;1.1207,-2.8989,-1.0744;2.2561,-1.9172,-1.4654;3.1412,1.683,-.7502;2.375,1.8368,-1.3383;2.8276,2.0029,.1186;2.3875,-2.0796,1.604;1.724,-2.6987,1.2402;2.9,-1.7731,.8285;3.6097,-.9986,-.667;4.5282,-1.1444,-.9239;3.4653,-.0199,-.6951;-.274,3.5525,.1442;-1.0901,3.0799,.4095;.0024,3.1249,-.6921;-.2185,-.2616,-1.0544;.3553,-.9786,-1.416;.1244,-.0939,-.1434;1.8295,2.5863,1.5682;2.0739,3.112,2.3392;1.0566,3.0364,1.1454;.6819,.0832,1.5272;1.162,.9297,1.6441;1.3362,-.6424,1.6451;.6941,2.1112,-2.0624;.3109,1.2337,-1.8288;.474,2.265,-2.9893;-1.9211,-.1528,2.3759;-2.2911,.618,1.9005;-5.0187,-1.1934,-.2776;-.9569,-.0691,2.2112;-3.5892,-1.7625,-.4156; 0.3146136 0.2712485 0.2021652 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= 3.78D-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= 934 934 934 934 934 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24299878186 -1147.27118769079 -0.028188908924 -1147.27130131664 -0.000113625857 -1147.27132167358 -0.000020356939 -1147.27133227642 -0.000010602834 -1147.27133236137 -0.000000084957 -1147.27133238974 -0.000000028369 -1147.27133238992 -0.000000000179 -1147.27133239 8 1.143212909306e+03 -5.657173311339e+03 1.893667485150e+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. PT3974.100S Thu Jul 18 11:13:33 2024 -19.13064 -19.12897 -19.12781 -19.12728 -19.12713 -19.12338 -19.12333 -19.12211 -19.11691 -19.11642 -19.11604 -19.11466 -19.11431 -19.11353 -19.11078 -1.03052 -1.02332 -1.02125 -1.01800 -1.01629 -1.01411 -1.01263 -1.00784 -1.00581 -1.00128 -0.99747 -0.99408 -0.99240 -0.99157 -0.98699 -0.54544 -0.54344 -0.54164 -0.53680 -0.53618 -0.53156 -0.52963 -0.52868 -0.52800 -0.52495 -0.52193 -0.52141 -0.52029 -0.51863 -0.51525 -0.44711 -0.43706 -0.43477 -0.43088 -0.41932 -0.41116 -0.40244 -0.40168 -0.39502 -0.39393 -0.39237 -0.38512 -0.37959 -0.37361 -0.36210 -0.33170 -0.33020 -0.32953 -0.32763 -0.32658 -0.32603 -0.32463 -0.32211 -0.32092 -0.31915 -0.31759 -0.31700 -0.31586 -0.31396 -0.31225 -0.00129 0.02608 0.02893 0.04232 0.05380 0.05828 0.07195 0.07722 0.08017 0.09488 0.09847 0.10652 0.10997 0.11272 0.11653 0.11969 0.12355 0.13063 0.13564 0.14348 0.14616 0.15149 0.15496 0.16084 0.16352 0.16742 0.16922 0.17471 0.17701 0.18124 0.18594 0.18908 0.19190 0.19442 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0.89109 0.89214 0.89896 0.90278 0.90480 0.91179 0.91449 0.92238 0.92705 0.93009 0.93473 0.94412 0.95183 0.95815 0.96120 0.96490 0.96652 0.97430 0.97573 0.98204 0.98471 0.98823 0.99344 0.99909 1.00694 1.01094 1.01130 1.01295 1.02014 1.02770 1.02901 1.03407 1.03674 1.04170 1.04749 1.04954 1.05229 1.05414 1.06028 1.06364 1.06932 1.07886 1.08067 1.08387 1.08630 1.09259 1.09896 1.10607 1.11169 1.11400 1.11764 1.11909 1.12938 1.13583 1.13879 1.14443 1.14907 1.15148 1.15886 1.16351 1.17284 1.17448 1.18363 1.18775 1.20145 1.20473 1.20980 1.21449 1.21767 1.22828 1.23472 1.23633 1.24417 1.24625 1.25187 1.25992 1.26872 1.27562 1.28022 1.29410 1.30489 1.30654 1.30902 1.31490 1.32327 1.32924 1.33642 1.33837 1.34536 1.34893 1.35347 1.36300 1.37042 1.38541 1.38947 1.39074 1.41185 1.41271 1.42658 1.43000 1.43743 1.44504 1.45231 1.45336 1.45892 1.46032 1.47429 1.47826 1.48696 1.49585 1.51187 1.51625 1.52015 1.53115 1.54138 1.54958 1.55166 1.55300 1.55591 1.56922 1.57244 1.57908 1.58573 1.58757 1.60013 1.60650 1.61938 1.63109 1.64335 1.64804 1.65465 1.66582 1.67119 1.68250 1.69027 1.69569 1.71919 1.72657 1.74171 1.76026 1.78092 1.78769 1.80758 1.81309 1.83489 1.84729 1.85678 1.87834 1.89342 1.90670 1.91686 1.92475 1.94367 1.97654 1.98522 2.00267 2.02185 2.02370 2.04913 2.07072 2.09227 2.10866 2.13035 2.13973 2.15194 2.15569 2.18526 2.19608 2.21593 2.22252 2.23134 2.24862 2.25442 2.26896 2.28179 2.29017 2.30108 2.30577 2.31352 2.32972 2.35258 2.35817 2.36590 2.38747 2.41023 2.46223 2.71233 2.71815 2.72536 2.73062 2.74273 2.74696 2.76115 2.77627 2.78631 2.79301 2.79434 2.80219 2.80733 2.81551 2.83308 2.85560 2.86970 2.87514 2.89377 2.90278 2.91022 2.93114 2.94876 2.97072 2.99387 3.01206 3.06796 3.08156 3.11422 3.12068 3.12745 3.14177 3.16095 3.16874 3.17509 3.17858 3.18954 3.20106 3.20652 3.22338 3.23080 3.23995 3.25544 3.25901 3.26550 3.26909 3.27617 3.29053 3.30302 3.30553 3.31994 3.32604 3.33216 3.33839 3.34615 3.35429 3.35969 3.36727 3.37422 3.37800 3.39183 3.39942 3.40127 3.40781 3.41298 3.42475 3.42946 3.43400 3.44349 3.44696 3.45332 3.45690 3.46290 3.46477 3.47195 3.48348 3.48714 3.49023 3.49771 3.50035 3.50786 3.50883 3.52007 3.52778 3.53367 3.53674 3.54691 3.55104 3.55881 3.56690 3.57225 3.57836 3.59066 3.59417 3.60130 3.60947 3.61865 3.62589 3.63191 3.64010 3.64598 3.67521 3.68657 3.76592 3.79580 3.83197 3.83603 3.84278 3.85998 3.86677 3.90125 3.91118 3.93173 3.94776 3.96323 3.97055 3.98639 3.99560 4.01290 4.02127 4.03107 4.04385 4.05359 4.06179 4.08233 4.10002 4.10496 4.11693 4.12460 4.14540 4.15704 4.16385 4.17506 4.18364 4.18772 4.19602 4.20025 4.20866 4.21717 4.21893 4.23231 4.23925 4.24615 4.24752 4.25301 4.27902 4.28872 4.29562 4.30043 4.31195 4.32822 4.36159 4.36585 4.37028 4.37990 4.38393 4.39563 4.40940 4.41370 4.42242 4.42801 4.44023 4.45930 4.48868 4.50825 4.64050 4.64434 4.65048 4.65460 4.65937 4.66339 4.67454 4.73931 4.74899 4.77110 4.78029 4.78990 4.79952 4.80918 4.81861 4.83595 4.84848 4.86476 4.87181 4.87953 4.89264 4.89718 4.91048 4.91539 4.91933 4.92964 4.94284 4.94885 4.96001 5.01634 5.03562 5.04294 5.04702 5.05636 5.06010 5.06570 5.07656 5.10665 5.12755 5.14050 5.15352 5.16149 5.16610 5.16842 5.18223 5.20436 5.20762 5.21174 5.21859 5.22442 5.23295 5.23852 5.24899 5.26652 5.27103 5.27238 5.27800 5.28404 5.29078 5.29827 5.30178 5.30436 5.31277 5.31988 5.32042 5.32203 5.33086 5.34020 5.34464 5.35012 5.36057 5.36466 5.36639 5.38204 5.39032 5.39371 5.39609 5.39903 5.40756 5.41296 5.41823 5.42178 5.42875 5.43205 5.44202 5.44419 5.44645 5.45305 5.45912 5.46400 5.46751 5.47196 5.48803 5.49217 5.50318 5.51307 5.51734 5.53020 5.55074 5.56098 5.56341 5.56775 5.57239 5.57544 5.58130 5.58795 5.59159 5.59365 5.59464 5.59661 5.60464 5.60910 5.61509 5.61768 5.62557 5.63133 5.63520 5.63989 5.64331 5.64927 5.65829 5.67530 5.68976 5.69747 5.70463 5.71467 5.71719 5.73495 5.74851 5.75699 5.76097 5.76371 5.77361 5.78393 5.80310 5.81796 5.84059 5.84647 5.84869 5.87665 5.89802 5.91543 5.92750 5.93904 5.94246 5.96920 5.97888 5.98324 5.99984 6.05499 6.93867 6.94842 6.95200 6.96633 6.97264 6.97865 6.98366 6.99663 6.99905 7.00414 7.01022 7.01792 7.02477 7.02751 7.03323 7.03705 7.04413 7.05308 7.06342 7.06986 7.07955 7.09040 7.09445 7.11003 7.11622 7.13676 7.14281 7.15414 7.16128 7.20278 14.35770 14.36878 14.37197 14.37314 14.37608 14.37929 14.38166 14.38415 14.38816 14.38998 14.39455 14.39924 14.40087 14.40286 14.40402 14.40868 14.41345 14.41712 14.41887 14.42357 14.43343 14.43593 14.44141 14.44202 14.45022 14.45179 14.45473 14.45846 14.46178 14.46361 14.46707 14.47288 14.47968 14.48622 14.49019 14.49095 14.49887 14.50186 14.50636 14.51663 14.51894 14.52541 14.53568 14.56659 14.64920 14.66676 14.67924 14.68233 14.68384 14.68767 14.69032 14.69626 14.70154 14.70249 14.71480 14.72457 14.72747 14.73553 14.76846 14.81773 15.05356 15.06331 15.06593 15.06908 15.07110 15.07191 15.07547 15.07882 15.08091 15.08315 15.08721 15.08878 15.09122 15.09638 15.09885 50.01177 50.02768 50.02947 50.03716 50.04239 50.05733 50.06023 50.06275 50.06988 50.07434 50.08747 50.09758 50.11006 50.12224 50.16574 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 -0.765445 0.424592 0.379468 -0.767831 0.302803 -0.856681 0.436032 0.487498 0.396229 -0.728215 0.314593 -0.758661 0.376009 -0.867856 0.407138 0.424252 -0.771316 0.381091 0.373034 -0.856547 0.410798 0.424090 -0.766173 0.306658 0.463571 -0.837052 0.418305 0.413869 -0.898106 0.483258 0.494859 -0.759178 0.321841 0.445549 -0.881718 0.433115 0.453431 -0.749784 0.454375 0.312011 -0.845162 0.384764 0.284561 0.441408 0.460527 -0.00000 0.0458 0.3639 0.2172 0.4262 -95.5999 -99.5572 -115.9596 -6.1019 -9.0121 2.8555 8.1057 4.1484 -12.2540 -6.1019 -9.0121 2.8555 -16.5867 -94.7145 -33.2821 -10.1169 26.7861 38.3567 36.5298 71.1949 45.0875 26.7595 -2617.6531 -2408.1370 -1246.3876 -314.1838 -314.0446 -10.6076 -3.7226 28.8387 -19.6743 -1008.2872 -889.3148 -603.2050 112.2439 -13.3272 85.7079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2713324 RMSD=6.901e-09 Dipole=0.0706856,-0.1303824,0.0782531 Quadrupole=10.6919568,-0.1335794,-10.5583774,-0.4212406,4.2846677,1.7188054 PG=C01 [X(H30O15)] 0 2.7955846812 3.5021207158 -1.3302113459 0 -1.1607574234 2.9868267833 0.6401079471 0 0.4115319393 2.0405700839 -0.3370066407 0 3.3917860285 -0.4066207698 0.3887664381 0 4.3545439803 -0.4580085658 0.4375572363 0 2.5604858153 0.7564565646 -1.9356475678 0 2.7182419843 1.7134995918 -1.7975838425 0 3.1874181812 0.0265857687 -0.4766592256 0 1.6135606547 0.6353006811 -1.7297577354 0 -2.1376575052 2.9067204429 0.7075055935 0 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