Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF14 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:-1.754,3.2843,1.6145;1.7601,2.6821,.4919;-.6923,-.6588,-1.6743;2.4193,-1.2735,-2.5236;3.0648,-1.5274,-3.19;2.6201,1.3699,-2.1858;2.7419,1.5415,-1.2351;2.513,-.2934,-2.41;1.7215,1.7088,-2.36;2.4656,1.9863,.5818;3.1109,2.3273,1.2091;-.8563,.0851,-1.045;-1.7238,-.1036,-.623;-.0173,2.3197,-2.2271;-.5578,2.5606,-2.9857;-.4394,1.5212,-1.8296;-.2646,-1.9687,-2.6987;.6873,-1.7549,-2.7599;-.3051,-2.648,-1.9992;.9328,-.1979,.9916;.2841,-.0902,.2568;1.518,.591,.942;-3.0746,-.5992,.3545;-3.9009,-.8334,-.0796;-2.7308,-1.4362,.7635;-.1856,-3.5817,-.3996;.7174,-3.2181,-.2049;-.0717,-4.5349,-.4703;-2.6409,.9538,2.6661;-2.9508,.483,1.8715;-1.892,.4078,2.9705;-.5531,-.838,3.1139;-.0028,-.9966,3.887;.0597,-.5542,2.3933;-1.9627,-2.7164,1.5408;-1.3209,-3.0493,.8811;-1.4306,-2.1972,2.1711;2.1821,-2.4124,.0288;2.3833,-2.1025,-.8744;1.8047,-1.6127,.4572;.4993,3.7014,.139;.255,3.346,-.7363;-2.0216,2.4213,2.0065;-.274,3.5008,.71;-1.7916,3.9111,2.3423; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372111/Gau-90843.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372111/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF14/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/ CONF14 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 3 4 4 4 4 6 6 6 7 9 10 10 12 12 12 13 14 14 14 17 17 19 20 20 20 20 23 23 23 25 26 26 26 27 29 29 29 31 32 32 32 35 35 38 38 41 41 43 44 45 10 41 12 17 5 8 18 39 7 8 9 10 14 11 22 13 16 21 23 15 16 42 18 19 26 21 22 34 40 24 25 30 35 27 28 36 38 30 31 43 32 33 34 37 36 37 39 40 42 44 0.9849 1.748 0.9612 0.995 1.6593 0.9881 1.717 0.9619 0.9911 1.813 1.8461 0.9737 1.6817 0.9761 1.8908 1.8477 0.9624 1.7246 0.983 1.6887 1.7395 1.7395 0.9621 0.9868 1.8303 0.9776 0.9758 1.8561 0.986 0.9835 1.6894 1.7457 0.9624 0.993 1.8676 1.6832 0.9928 0.9625 1.7923 1.6879 0.9742 0.9755 1.724 1.8344 0.9621 0.9876 1.8726 0.9787 0.9746 0.9759 0.9827 0.9758 0.982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 44 5 5 5 8 8 18 7 7 8 6 2 2 2 7 7 11 3 3 3 13 13 16 9 9 9 15 15 16 3 3 18 17 21 21 21 22 22 34 13 13 13 24 24 25 19 19 19 27 27 28 30 30 31 23 29 31 31 31 33 33 34 25 25 36 27 27 39 2 2 42 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 31 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 44 45 45 8 18 39 18 39 39 8 9 9 10 7 11 22 11 22 22 13 16 21 16 21 21 15 16 42 16 42 42 18 19 19 26 22 34 40 34 40 40 24 25 30 25 30 30 27 28 36 28 36 36 31 43 43 29 32 33 34 37 34 37 37 36 37 37 39 40 40 42 44 44 122.9938 105.0369 110.1305 106.0777 118.7295 120.8908 111.583 110.0957 88.7721 108.2113 103.1915 105.1316 164.0216 100.4404 106.649 101.2494 127.7106 95.2034 121.2646 105.978 107.6568 106.9729 125.495 103.771 105.7582 123.6909 99.4353 95.9698 106.2559 125.8308 100.9118 96.4869 95.3417 103.7453 164.8469 105.4427 107.5407 100.8951 121.232 109.7205 109.9472 118.8529 101.6992 103.8821 106.1365 124.3589 97.5266 92.4838 116.2584 115.189 105.6306 109.103 114.9371 103.1925 102.3314 108.6678 164.5046 164.7561 126.3142 101.5777 96.4083 106.186 123.5695 97.5829 104.2835 98.2026 105.015 101.6746 96.6377 102.9563 99.0478 110.4377 104.4748 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 6 12 12 4 12 10 23 26 20 26 32 4 20 14 1 1 10 12 4 6 12 12 4 12 10 23 26 20 26 32 4 20 14 1 1 2 3 8 9 13 16 18 21 22 25 27 34 36 37 39 40 42 43 44 2 3 8 9 13 16 18 21 22 25 27 34 36 37 39 40 42 43 44 41 17 6 14 23 14 17 20 20 35 38 32 35 35 38 38 41 29 41 41 17 6 14 23 14 17 20 20 35 38 32 35 35 38 38 41 29 41 3 6 3 2 1 1 1 1 1 2 1 1 2 3 1 6 7 3 3 3 6 3 2 1 1 1 1 1 2 1 1 2 3 1 6 7 3 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.7421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.54 178.02 166.7005 180.2941 181.3718 170.8337 180.5196 179.1816 171.9999 174.211 180.3653 178.2895 168.9736 167.5632 176.506 169.2281 181.5963 181.8765 183.639 175.9136 179.376 185.7092 191.1445 168.7882 186.9222 179.8867 170.5598 177.3694 184.9109 170.5759 176.7976 189.6665 175.4344 189.6914 188.515 185.1071 173.4508 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 D145 44 44 45 45 43 43 45 45 5 5 18 18 39 39 5 5 8 8 39 39 5 5 8 8 18 18 7 7 7 8 8 8 2 2 2 7 7 7 11 11 11 7 7 11 11 22 22 3 3 3 13 13 13 21 21 21 13 13 16 16 21 21 8 9 6 6 6 3 3 3 13 13 13 16 16 16 3 3 3 16 16 16 21 21 21 9 9 15 15 16 16 3 18 17 17 17 21 21 21 22 22 22 40 40 40 21 21 22 22 34 34 13 13 24 24 30 30 13 24 25 19 19 27 27 28 28 19 19 28 28 36 36 31 43 30 43 29 29 29 31 31 33 33 34 34 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 6 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 31 31 31 32 32 32 32 32 32 29 29 29 29 41 41 41 41 6 6 6 6 6 6 17 17 17 17 17 17 38 38 38 38 38 38 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 7 7 10 10 10 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 19 19 26 26 26 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 30 30 30 35 35 35 35 35 35 38 38 38 38 38 38 30 30 31 31 32 32 32 35 35 35 35 35 35 30 31 30 31 2 42 2 42 7 9 7 9 7 9 3 19 3 19 3 19 27 40 27 40 27 40 15 16 42 15 16 42 21 34 40 21 34 40 21 34 40 42 44 42 44 42 44 9 15 42 9 15 42 9 15 42 18 19 18 19 18 19 10 10 2 11 22 22 34 40 22 34 40 22 34 40 24 25 30 24 25 30 24 25 30 2 44 2 44 2 44 26 26 27 28 36 31 33 37 31 33 37 31 33 37 27 39 27 39 27 39 36 37 36 37 36 37 29 29 29 25 37 25 37 25 37 39 40 39 40 39 40 23 23 32 32 33 34 37 25 36 25 36 25 36 -74.5174 34.5748 156.5187 -94.3892 -27.8811 78.5674 98.4833 -155.0682 -127.0581 123.5669 102.0316 -7.3434 5.835 -103.5399 -156.9716 107.4884 -31.0861 -126.6261 78.7628 -16.7772 -110.2015 152.2429 123.9789 26.4233 12.5868 -84.9688 164.6262 -77.9927 23.2846 -85.1105 32.2707 133.548 48.6416 -71.793 153.8951 -52.3805 -172.8152 52.873 167.2015 46.7669 -87.545 21.5083 129.3864 156.3352 -95.7867 -74.6686 33.2095 -60.7489 67.7475 -157.2647 170.7336 -60.7699 74.2179 51.5507 -179.9529 -44.965 -162.1826 -57.9271 59.4533 163.7089 -52.4536 51.8019 -101.2436 9.8176 -32.6702 -153.3824 69.802 115.3801 -113.7862 1.2589 -132.892 -2.0584 112.9868 0.8542 131.6879 -113.2669 -54.4325 60.492 160.1528 77.3909 -167.6847 -68.0238 -164.4228 -49.4984 50.1625 -25.1808 -136.564 -165.8327 82.7841 74.7707 -36.6125 -38.3116 59.718 -42.0256 -150.8168 70.4568 -46.2211 177.9988 50.6675 74.5343 -61.2458 171.4228 -153.5031 70.7168 -56.6146 -50.766 51.4603 -160.5137 -58.2874 61.2645 163.4908 -30.2448 76.7042 95.5495 -157.5015 -134.9793 -28.0302 -52.59 166.9567 51.494 -2.0126 -104.1656 99.8867 -2.2663 -140.8845 116.9625 -17.3358 86.7625 100.1527 -155.749 -133.4708 -29.3725 -22.7126 90.1029 9.5572 -98.5462 -173.9985 65.7565 -33.3667 27.6455 132.162 170.0808 -85.4026 -74.2395 30.2771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1465.0745238969 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= 9.03D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00017 0.00066 0.00250 0.00383 0.00408 0.00435 0.00469 0.00521 0.00559 0.00609 0.00635 0.00659 0.00719 0.00817 0.00889 0.00906 0.01070 0.01075 0.01289 0.01350 0.01513 0.01633 0.01764 0.01938 0.02113 0.02250 0.02354 0.02483 0.02616 0.02862 0.02933 0.03085 0.03155 0.03266 0.03396 0.03485 0.03514 0.03608 0.03739 0.03799 0.04012 0.04085 0.04186 0.04266 0.04366 0.04437 0.04486 0.04571 0.04672 0.04766 0.04834 0.04918 0.04993 0.05089 0.05170 0.05249 0.05295 0.05352 0.05438 0.05549 0.05567 0.05661 0.05809 0.05830 0.05895 0.05948 0.06025 0.06147 0.06310 0.06335 0.06411 0.06499 0.06557 0.06675 0.06826 0.06863 0.06916 0.07077 0.07095 0.07204 0.07349 0.07432 0.07456 0.07637 0.07722 0.07914 0.08107 0.08338 0.08536 0.08596 0.08867 0.09053 0.09665 0.10295 0.11247 0.11555 0.13376 0.14451 0.16283 0.36518 0.39575 0.40659 0.40749 0.42478 0.42981 0.44081 0.45288 0.46108 0.46501 0.46670 0.47076 0.47622 0.48376 0.49324 0.49855 0.49936 0.50196 0.50442 0.50670 0.50972 0.51197 0.54045 0.54940 0.54973 0.55012 0.55023 0.55215 0.55694 0.62765 -3.23505639e-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 D145 1.86530 3.38098 1.82327 1.87316 3.25133 1.86346 3.34567 1.82326 1.87059 3.43458 3.49084 1.84700 3.26887 1.84969 3.52704 3.47912 1.82292 3.36128 1.85486 3.24600 3.35588 3.37059 1.82302 1.86681 3.44048 1.85199 1.84779 3.51806 1.86253 1.85476 3.24938 3.35577 1.82324 1.87097 3.48170 3.28525 1.87114 1.82422 3.43292 3.29725 1.84864 1.84873 3.30612 3.47009 1.82309 1.86791 3.49493 1.85298 1.84917 1.84900 1.85913 1.85059 1.85604 2.06987 1.83512 1.92701 1.85460 2.13198 2.15482 1.92914 1.87279 1.49217 1.95435 1.80637 1.89570 2.89003 1.73629 1.86406 1.78415 2.24595 1.56341 2.18477 1.85037 1.90397 1.83556 2.17569 1.86642 1.80563 2.19284 1.71802 1.64779 1.85930 2.16524 1.80541 1.70886 1.68892 1.82037 2.88920 1.84675 1.86830 1.77984 2.10654 1.92891 1.90319 2.14539 1.73722 1.69672 1.86320 2.19631 1.73884 1.58561 2.08176 1.95917 1.84940 1.90207 2.02060 1.80588 1.94725 1.91831 2.90918 2.90862 2.22311 1.75049 1.65961 1.85834 2.16093 1.71647 1.87625 1.73173 1.83933 1.79283 1.70592 1.80009 1.73650 1.91738 1.83836 2.95853 3.08331 3.08719 2.93918 3.11750 3.13530 2.99891 3.18537 3.13318 2.94457 3.00583 3.12725 3.12176 2.99406 2.93116 3.08660 2.97212 3.17352 3.19852 3.20548 3.06555 3.12751 3.24810 3.32782 2.91736 3.21212 3.11065 3.00217 3.07709 3.25087 2.93785 3.08906 3.28060 3.07097 3.28619 3.21210 3.18506 3.11204 -1.04814 0.95510 3.05315 -1.22679 -0.85017 1.02670 1.27596 -3.13034 -2.17677 2.13473 1.75483 -0.21685 0.17111 -1.80057 -2.67558 1.90530 -0.45664 -2.15895 1.39490 -0.30741 -1.93874 2.61726 2.16689 0.43971 0.25623 -1.47096 2.79416 -1.43259 0.37642 -1.47033 0.58611 2.39512 0.80605 -1.28839 2.67839 -0.92365 -3.01810 0.94869 2.93354 0.83910 -1.47730 0.39113 2.28680 2.75578 -1.63174 -1.18161 0.71405 -1.03202 1.24332 -2.68495 2.98101 -1.02683 1.32808 0.88056 -3.12728 -0.77237 -2.83707 -1.00153 1.02700 2.86253 -0.87591 0.95963 -1.90653 0.13201 -0.51821 -2.62324 1.26768 2.01556 -1.98479 -0.00137 -2.31399 -0.03116 1.95226 0.01819 2.30103 -1.99874 -1.01499 1.01370 2.76576 1.31382 -2.94067 -1.18861 -2.92317 -0.89448 0.85758 -0.41154 -2.36161 -2.83701 1.49611 1.31482 -0.63525 -0.74528 0.99967 -0.69569 -2.59603 1.24072 -0.77554 3.12861 0.88911 1.31404 -1.06499 2.97869 -2.65537 1.24878 -0.99072 -0.91434 0.89583 -2.85332 -1.04315 1.03915 2.84932 -0.56318 1.32031 1.70309 -2.69661 -2.26738 -0.38390 -1.22180 2.61611 0.54102 0.05809 -1.76825 1.78194 -0.04441 -2.40585 2.05099 -0.33153 1.49209 1.76158 -2.69798 -2.28669 -0.46307 -0.12013 1.94136 0.28094 -1.80057 -3.11061 1.07649 -0.65935 0.39385 2.29410 2.87905 -1.50389 -1.36179 0.53845 0.00003 0.00000 0.00002 -0.00000 0.00002 0.00004 -0.00000 0.00000 0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00006 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00003 -0.00004 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 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-0.00008 0.00015 -0.00006 0.00012 -0.00009 0.00022 0.00001 -0.00001 0.00012 0.00001 -0.00002 0.00004 0.00001 0.00020 -0.00001 0.00007 -0.00012 0.00001 -0.00002 -0.00042 -0.00008 0.00008 0.00087 -0.00001 -0.00048 0.00005 -0.00024 -0.00042 -0.00035 -0.00001 0.00004 -0.00006 -0.00000 -0.00004 -0.00002 0.00002 0.00001 -0.00027 -0.00035 -0.00000 0.00009 0.00037 -0.00054 0.00002 -0.00002 0.00007 -0.00045 -0.00002 0.00002 0.00030 -0.00017 -0.00000 0.00001 0.00035 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00050 0.00004 -0.00007 -0.00018 -0.00007 -0.00011 0.00023 0.00027 -0.00004 -0.00004 -0.00000 -0.00024 0.00020 -0.00020 0.00009 -0.00026 0.00007 0.00028 -0.00009 -0.00004 0.00025 0.00042 -0.00061 0.00006 0.00010 0.00002 0.00005 -0.00015 0.00005 -0.00005 0.00013 -0.00040 0.00016 0.00004 -0.00024 0.00005 0.00017 -0.00037 0.00051 0.00005 -0.00053 -0.00024 -0.00011 0.00048 -0.00008 0.00015 -0.00032 0.00009 -0.00013 0.00032 -0.00000 -0.00042 0.00004 -0.00015 -0.00014 -0.00021 0.00006 0.00009 0.00016 -0.00023 -0.00017 -0.00004 0.00009 0.00014 -0.00009 0.00001 -0.00005 -0.00014 0.00033 -0.00006 0.00015 -0.00025 -0.00003 -0.00006 0.00002 -0.00020 -0.00021 0.00010 0.00027 0.00007 -0.00008 0.00021 0.00039 0.00036 0.00017 -0.00038 0.00003 0.00035 -0.00020 0.00007 0.00044 -0.00030 -0.00008 -0.00004 -0.00026 -0.00026 0.00008 -0.00042 0.00020 -0.00017 0.00004 -0.00027 0.00014 0.00024 -0.00012 0.00005 0.00015 0.00003 0.00014 -0.00063 -0.00022 0.00006 -0.00029 0.00007 -0.00028 -0.00055 -0.00059 -0.00010 -0.00014 0.00037 0.00060 0.00033 0.00055 0.00030 0.00052 -0.00058 -0.00066 -0.00056 -0.00064 -0.00032 -0.00040 0.00016 -0.00021 0.00026 -0.00012 0.00002 -0.00035 -0.00028 -0.00003 0.00008 -0.00039 -0.00014 -0.00003 0.00050 -0.00020 0.00012 0.00065 -0.00004 0.00028 0.00036 -0.00034 -0.00002 0.00013 0.00010 0.00016 0.00013 -0.00011 -0.00014 -0.00005 -0.00009 0.00015 0.00029 0.00024 0.00049 0.00046 0.00041 0.00065 -0.00021 -0.00021 0.00041 0.00041 0.00002 0.00003 0.00076 0.00046 -0.00083 -0.00081 -0.00105 -0.00029 0.00045 -0.00025 -0.00015 0.00059 -0.00011 -0.00080 -0.00006 -0.00076 0.00051 0.00014 -0.00014 0.00019 -0.00018 -0.00046 0.00007 -0.00030 -0.00058 -0.00004 0.00019 0.00013 0.00035 -0.00000 0.00022 0.00145 0.00108 -0.00076 -0.00078 -0.00112 -0.00038 -0.00037 -0.00052 0.00024 0.00024 0.00010 0.00013 0.00013 -0.00002 0.00005 -0.00004 0.00020 0.00011 -0.00010 -0.00019 -0.00016 -0.00019 -0.00047 -0.00050 -0.00064 -0.00066 0.00363 0.00324 0.00355 -0.00035 -0.00020 -0.00038 -0.00023 -0.00065 -0.00049 0.00024 0.00026 0.00011 0.00012 -0.00011 -0.00010 -0.00342 -0.00382 0.00001 0.00035 0.00010 0.00027 0.00019 0.00052 0.00043 0.00065 0.00056 0.00077 0.00067 1.86529 3.38110 1.82328 1.87314 3.25137 1.86347 3.34587 1.82325 1.87065 3.43446 3.49085 1.84698 3.26845 1.84961 3.52712 3.47999 1.82291 3.36079 1.85491 3.24576 3.35545 3.37024 1.82301 1.86685 3.44042 1.85198 1.84775 3.51804 1.86255 1.85476 3.24910 3.35542 1.82324 1.87107 3.48207 3.28471 1.87115 1.82420 3.43299 3.29680 1.84862 1.84875 3.30642 3.46992 1.82309 1.86791 3.49528 1.85294 1.84914 1.84899 1.85914 1.85059 1.85603 2.07036 1.83516 1.92694 1.85442 2.13191 2.15471 1.92937 1.87306 1.49214 1.95431 1.80637 1.89546 2.89023 1.73609 1.86415 1.78389 2.24603 1.56369 2.18467 1.85033 1.90422 1.83597 2.17508 1.86649 1.80573 2.19286 1.71807 1.64764 1.85936 2.16519 1.80554 1.70846 1.68908 1.82041 2.88896 1.84680 1.86847 1.77947 2.10705 1.92896 1.90266 2.14515 1.73711 1.69720 1.86312 2.19646 1.73852 1.58569 2.08163 1.95949 1.84939 1.90166 2.02064 1.80573 1.94711 1.91810 2.90924 2.90870 2.22327 1.75026 1.65944 1.85830 2.16102 1.71661 1.87616 1.73174 1.83928 1.79269 1.70626 1.80003 1.73665 1.91713 1.83833 2.95848 3.08333 3.08699 2.93897 3.11760 3.13556 2.99898 3.18529 3.13339 2.94496 3.00619 3.12742 3.12138 2.99409 2.93151 3.08640 2.97219 3.17396 3.19822 3.20540 3.06551 3.12725 3.24784 3.32789 2.91694 3.21232 3.11049 3.00221 3.07682 3.25101 2.93809 3.08894 3.28065 3.07112 3.28622 3.21224 3.18443 3.11181 -1.04808 0.95481 3.05322 -1.22708 -0.85073 1.02612 1.27586 -3.13048 -2.17639 2.13533 1.75516 -0.21630 0.17141 -1.80006 -2.67616 1.90464 -0.45721 -2.15959 1.39458 -0.30781 -1.93858 2.61705 2.16715 0.43959 0.25625 -1.47131 2.79388 -1.43262 0.37650 -1.47072 0.58596 2.39509 0.80655 -1.28859 2.67851 -0.92300 -3.01814 0.94896 2.93390 0.83876 -1.47732 0.39126 2.28690 2.75594 -1.63161 -1.18172 0.71392 -1.03206 1.24323 -2.68481 2.98130 -1.02659 1.32856 0.88102 -3.12687 -0.77172 -2.83728 -1.00173 1.02740 2.86295 -0.87589 0.95966 -1.90576 0.13247 -0.51904 -2.62405 1.26663 2.01527 -1.98435 -0.00162 -2.31414 -0.03057 1.95216 0.01739 2.30096 -1.99950 -1.01448 1.01385 2.76563 1.31401 -2.94085 -1.18907 -2.92310 -0.89478 0.85700 -0.41158 -2.36142 -2.83688 1.49647 1.31481 -0.63503 -0.74383 1.00075 -0.69645 -2.59681 1.23960 -0.77592 3.12824 0.88858 1.31428 -1.06475 2.97879 -2.65524 1.24891 -0.99074 -0.91429 0.89579 -2.85313 -1.04305 1.03905 2.84913 -0.56335 1.32012 1.70261 -2.69711 -2.26802 -0.38456 -1.21817 2.61934 0.54457 0.05774 -1.76846 1.78155 -0.04464 -2.40650 2.05050 -0.33129 1.49235 1.76169 -2.69786 -2.28681 -0.46317 -0.12355 1.93754 0.28096 -1.80022 -3.11052 1.07675 -0.65917 0.39437 2.29452 2.87971 -1.50333 -1.36102 0.53912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.001548 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.498064e-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 3 4 4 4 4 6 6 6 7 9 10 10 12 12 12 13 14 14 14 17 17 19 20 20 20 20 23 23 23 25 26 26 26 27 29 29 29 31 32 32 32 35 35 38 38 41 41 43 44 45 10 41 12 17 5 8 18 39 7 8 9 10 14 11 22 13 16 21 23 15 16 42 18 19 26 21 22 34 40 24 25 30 35 27 28 36 38 30 31 43 32 33 34 37 36 37 39 40 42 44 0.9871 1.7891 0.9648 0.9912 1.7205 0.9861 1.7705 0.9648 0.9899 1.8175 1.8473 0.9774 1.7298 0.9788 1.8664 1.8411 0.9646 1.7787 0.9815 1.7177 1.7759 1.7836 0.9647 0.9879 1.8206 0.98 0.9778 1.8617 0.9856 0.9815 1.7195 1.7758 0.9648 0.9901 1.8424 1.7385 0.9902 0.9653 1.8166 1.7448 0.9783 0.9783 1.7495 1.8363 0.9647 0.9885 1.8494 0.9806 0.9785 0.9784 0.9838 0.9793 0.9822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 44 5 5 5 8 8 18 7 7 8 6 2 2 2 7 7 11 3 3 3 13 13 16 9 9 9 15 15 16 3 3 18 17 21 21 21 22 22 34 13 13 13 24 24 25 19 19 19 27 27 28 30 30 31 23 29 31 31 31 33 33 34 25 25 36 27 27 39 2 2 42 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 31 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 44 45 45 8 18 39 18 39 39 8 9 9 10 7 11 22 11 22 22 13 16 21 16 21 21 15 16 42 16 42 42 18 19 19 26 22 34 40 34 40 40 24 25 30 25 30 30 27 28 36 28 36 36 31 43 43 29 32 33 34 37 34 37 37 36 37 37 39 40 40 42 44 44 118.5945 105.1447 110.4098 106.2605 122.1536 123.4623 110.5316 107.3031 85.4952 111.976 103.4973 108.6158 165.5863 99.4823 106.8027 102.2241 128.6837 89.577 125.1778 106.0185 109.0896 105.1697 124.6581 106.9381 103.4552 125.6406 98.4353 94.4114 106.5303 124.0592 103.4424 97.9105 96.7679 104.2993 165.5392 105.8111 107.0455 101.9774 120.6959 110.5185 109.0447 122.9215 99.5354 97.2149 106.7534 125.8394 99.6284 90.8485 119.2762 112.252 105.9625 108.9808 115.7721 103.4694 111.569 109.9108 166.6838 166.6516 127.3748 100.2957 95.0887 106.4748 123.812 98.3466 107.5009 99.2207 105.3856 102.7214 97.7422 103.1375 99.4939 109.8578 105.3302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 6 12 12 4 12 10 23 26 20 26 32 4 20 14 1 1 10 12 4 6 12 12 4 12 10 23 26 20 26 32 4 20 14 1 2 3 8 9 13 16 18 21 22 25 27 34 36 37 39 40 42 43 44 2 3 8 9 13 16 18 21 22 25 27 34 36 37 39 40 42 43 41 17 6 14 23 14 17 20 20 35 38 32 35 35 38 38 41 29 41 41 17 6 14 23 14 17 20 20 35 38 32 35 35 38 38 41 29 3 6 3 2 1 1 1 1 1 2 1 1 2 3 1 6 7 3 3 3 6 3 2 1 1 1 1 1 2 1 1 2 3 1 6 7 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.5115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.6605 176.8829 168.4024 178.6197 179.6393 171.8251 182.5083 179.518 168.7113 172.2216 179.1782 178.8638 171.547 167.9432 176.8492 170.2898 181.8295 183.2618 183.6604 175.6429 179.193 186.1024 190.6698 167.1522 184.0408 178.2273 172.0115 176.3044 186.2614 168.3264 176.9902 187.9645 175.9536 188.2846 184.04 182.4906 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 44 44 45 45 43 43 45 45 5 5 18 18 39 39 5 5 8 8 39 39 5 5 8 8 18 18 7 7 7 8 8 8 2 2 2 7 7 7 11 11 11 7 7 11 11 22 22 3 3 3 13 13 13 21 21 21 13 13 16 16 21 21 8 9 6 6 6 3 3 3 13 13 13 16 16 16 3 3 3 16 16 16 21 21 21 9 9 15 15 16 16 3 18 17 17 17 21 21 21 22 22 22 40 40 40 21 21 22 22 34 34 13 13 24 24 30 30 13 24 25 19 19 27 27 28 28 19 19 28 28 36 36 31 43 30 43 29 29 29 31 31 33 33 34 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 6 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 31 31 31 32 32 32 32 32 29 29 29 29 41 41 41 41 6 6 6 6 6 6 17 17 17 17 17 17 38 38 38 38 38 38 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 7 7 10 10 10 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 19 19 26 26 26 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 30 30 30 35 35 35 35 35 35 38 38 38 38 38 38 30 30 31 31 32 32 32 35 35 35 35 35 30 31 30 31 2 42 2 42 7 9 7 9 7 9 3 19 3 19 3 19 27 40 27 40 27 40 15 16 42 15 16 42 21 34 40 21 34 40 21 34 40 42 44 42 44 42 44 9 15 42 9 15 42 9 15 42 18 19 18 19 18 19 10 10 2 11 22 22 34 40 22 34 40 22 34 40 24 25 30 24 25 30 24 25 30 2 44 2 44 2 44 26 26 27 28 36 31 33 37 31 33 37 31 33 37 27 39 27 39 27 39 36 37 36 37 36 37 29 29 29 25 37 25 37 25 37 39 40 39 40 39 40 23 23 32 32 33 34 37 25 36 25 36 25 -60.0539 54.7233 174.9327 -70.2902 -48.7114 58.8258 73.1074 -179.3554 -124.7197 122.3109 100.5445 -12.4249 9.804 -103.1653 -153.2994 109.1657 -26.1638 -123.6986 79.9216 -17.6132 -111.0819 149.9578 124.1538 25.1935 14.6808 -84.2796 160.0933 -82.0815 21.5674 -84.2437 33.5814 137.2304 46.1832 -73.8196 153.4605 -52.9215 -172.9243 54.3558 168.0796 48.0768 -84.6431 22.4102 131.0237 157.8947 -93.4917 -67.7014 40.9121 -59.1303 71.2372 -153.8365 170.7994 -58.8331 76.0932 50.4525 -179.18 -44.2537 -162.5519 -57.3833 58.8425 164.0112 -50.1858 54.9828 -109.236 7.5636 -29.6912 -150.3008 72.6329 115.4831 -113.7202 -0.0787 -132.5819 -1.7851 111.8563 1.0425 131.8392 -114.5194 -58.1546 58.081 158.4665 75.2764 -168.488 -68.1026 -167.4853 -51.2498 49.1357 -23.5796 -135.3101 -162.5485 85.7211 75.3335 -36.397 -42.7014 57.2767 -39.8599 -148.7417 71.0882 -44.4353 179.2562 50.942 75.289 -61.0195 170.6664 -152.1415 71.55 -56.7641 -52.3881 51.327 -163.4834 -59.7683 59.5388 163.254 -32.2679 75.6479 97.5796 -154.5046 -129.9115 -21.9956 -70.0039 149.8918 30.9979 3.3283 -101.3135 102.0975 -2.5443 -137.8451 117.5131 -18.9953 85.4906 100.9313 -154.5828 -131.0177 -26.5318 -6.8829 111.2317 16.097 -103.1652 -178.225 61.6782 -37.7782 22.5661 131.442 164.9576 -86.1666 -78.0248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0494052083 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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5.648789 6.124165 4.138141 6.173967 7.083472 6.802424 6.459448 6.307083 6.643401 5.978176 6.567987 3.928105 3.472691 6.405854 7.042613 5.510832 4.955750 5.333242 4.303664 3.317094 3.312455 4.238205 2.968094 3.675840 2.127210 3.208703 3.395921 3.824069 3.391512 3.099924 2.719347 1.849440 2.517318 2.219956 0.978536 1.558254 0.000000 7.282655 5.233841 3.795550 2.810018 3.486302 4.344078 4.174188 3.207199 4.764009 4.541533 5.083836 4.139837 4.664742 5.735700 6.502579 5.150797 3.631080 3.156911 3.186489 2.752628 3.064712 3.247257 5.720552 6.473771 5.205057 2.725523 1.744829 3.212009 6.418409 6.170343 5.744483 4.449487 4.719046 3.712266 4.456732 3.699976 4.238436 0.000000 7.446914 5.138876 3.529779 1.847274 2.511732 3.690794 3.705220 2.340940 4.155219 4.467796 5.079203 3.991559 4.662841 5.284692 5.998528 4.782308 3.164611 2.487634 2.946429 3.076741 3.187657 3.416549 5.943780 6.653459 5.546775 3.062847 2.180296 3.567537 6.828125 6.516527 6.252702 5.153246 5.511689 4.341776 5.040614 4.245934 4.909036 0.978449 0.000000 6.323418 4.391521 3.416158 3.069597 3.884476 3.971998 3.652234 3.188424 4.298188 3.755725 4.335110 3.540960 4.057235 5.122640 5.948276 4.531299 3.724130 3.331166 3.363110 1.775798 2.202571 2.310547 5.128390 5.956944 4.686342 2.982646 2.115375 3.665535 5.551737 5.371963 4.882296 3.672886 3.996107 2.846552 4.094922 3.495535 3.726947 0.983809 1.537148 0.000000 2.770013 1.720532 4.968702 6.102129 6.820741 3.881698 3.380636 5.258521 3.377522 2.699958 3.212379 4.153309 4.606254 2.789282 3.464141 3.146679 6.514734 6.310784 6.894725 4.083468 3.856126 3.439232 5.760988 6.496768 6.251797 7.535320 7.131876 8.483237 4.805292 4.991007 4.947998 5.606686 6.128248 4.929999 7.094935 7.147377 6.577799 6.449553 6.307387 5.581595 0.000000 3.188584 2.115434 4.268593 5.519792 6.230059 3.371549 3.092641 4.689472 2.686977 2.959585 3.668350 3.510724 4.039282 1.820623 2.492511 2.264235 5.780194 5.604099 6.251514 3.995959 3.562459 3.470400 5.360619 6.037241 5.897861 7.088495 6.740842 8.039000 4.903305 4.894252 5.089251 5.736980 6.365538 5.020309 6.843394 6.822781 6.445667 6.171086 5.923797 5.366139 0.979288 0.000000 0.987074 4.080007 5.128102 7.512725 8.432324 6.271803 5.754102 6.994437 5.735705 4.715803 5.198502 4.161526 3.867519 4.698199 5.233063 4.319866 6.866074 7.066164 6.895188 4.146962 3.913081 4.153995 3.871037 4.566506 4.359158 6.974028 6.876896 7.883455 1.749525 2.296994 2.276774 3.807656 4.421455 3.735548 5.317449 5.815718 4.761336 6.829446 7.080396 5.882497 3.372324 3.647894 0.000000 1.789140 2.252320 4.969923 6.552415 7.346865 4.595129 4.070678 5.791812 4.056210 3.177556 3.672978 4.054709 4.306876 3.215921 3.846164 3.334631 6.635815 6.555614 6.926420 4.006746 3.767195 3.515478 5.201678 5.934651 5.721706 7.423439 7.100649 8.378875 3.952170 4.218103 4.181157 5.070345 5.617135 4.526353 6.627100 6.805395 6.085604 6.586352 6.563855 5.664185 0.982173 1.559566 2.421940 0.000000 0.964834 4.054982 6.373829 8.373932 9.244347 6.732494 6.103336 7.732229 6.255456 4.797459 5.041166 5.397288 5.266437 5.329041 5.871857 5.208785 8.110343 8.187736 8.194759 5.013105 4.953416 4.746854 5.418515 6.099404 5.891163 8.287800 8.073212 9.200300 3.126840 3.817361 3.498703 4.812946 5.206108 4.696166 6.732008 7.206129 6.077644 7.765650 7.996461 6.787245 3.227149 3.846417 1.550111 2.309957 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:-4.2477,-.2483,-.1876;-1.9838,2.3732,1.2737;1.0994,.0535,-1.6026;3.0267,2.3128,.0032;3.7053,2.9987,-.0025;.5931,3.5237,.0504;.0525,3.215,.8039;2.1566,2.784,.0294;.0914,3.2163,-.7319;-1.2202,2.4076,1.9048;-1.5699,2.7164,2.7491;.137,-.0066,-1.3959;-.1461,-.9018,-1.6821;-1.0161,2.3641,-1.9304;-1.0864,2.5645,-2.8715;-.6306,1.457,-1.8643;2.8511,.2019,-1.8119;2.9915,.9768,-1.2285;3.0987,-.5651,-1.2584;.0307,.0146,1.3625;.0397,.0248,.377;-.4367,.8338,1.6341;-.6045,-2.6137,-1.8839;-.5173,-3.0846,-2.7215;.036,-3.0303,-1.2542;3.2394,-1.8526,.079;3.1297,-1.1599,.7779;4.095,-2.2666,.2475;-2.7524,-2.5368,-.0839;-2.1064,-2.5784,-.8174;-2.1897,-2.5497,.7163;-.8239,-2.4749,1.9414;-.8768,-2.6494,2.8888;-.5519,-1.5295,1.8453;1.0107,-3.5412,.0915;1.8029,-2.9639,.1179;.4403,-3.2328,.8243;2.74,.1862,1.8175;2.9568,.9597,1.2589;1.7604,.1279,1.7482;-3.0749,2.2575,-.0516;-2.4355,2.3048,-.7918;-3.686,-1.058,-.132;-3.4542,1.3525,-.0934;-4.8979,-.3436,.5188; 0.2939184 0.2769498 0.1932553 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= 525 525 525 525 525 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= 9.59D-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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 8.48672910e-01 -3.01517138e-01 5.93553490e-01 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 0.000621636 0.000667435 -0.002835524 0.000494032 0.000373013 0.000276327 -0.000243413 0.000307522 0.000163262 -0.001798195 -0.001981602 0.000991121 0.001964850 -0.000980988 -0.001953221 0.001684911 -0.000066480 -0.001834980 0.000331485 0.000920082 0.003558925 0.000571358 0.000649502 0.000049372 -0.002749582 0.001552586 -0.000351198 0.000811112 -0.000889474 -0.001488572 0.001784841 0.000671588 0.001471697 -0.000080370 0.000715793 -0.000050056 -0.000507230 -0.000201166 0.000435275 0.002535402 0.002002516 0.000092792 -0.001385588 0.000994707 -0.002016148 -0.000720399 -0.001875262 0.000797860 -0.001619734 -0.000386921 -0.002240332 0.002915816 0.000705003 -0.000164427 -0.000521511 -0.001972668 0.001706080 0.000226055 -0.000799437 0.001276958 -0.000757653 0.000408733 -0.000905159 0.000453208 0.000320728 -0.000267732 -0.000337095 0.001850077 0.001393181 -0.002464825 -0.000263749 -0.001218489 -0.000215352 -0.000282726 -0.000231167 -0.001713056 0.001148175 -0.000441547 0.000309713 -0.000308867 -0.000026087 -0.000044461 -0.002915402 -0.000162975 -0.001306260 0.002318434 0.001528349 -0.000877357 -0.001836278 -0.002950634 0.002080022 -0.002205242 0.000869415 -0.003125284 -0.000652678 0.000338031 0.001229476 -0.000495647 0.002274911 0.001549928 0.000293982 -0.001394140 -0.001934339 -0.001265537 0.000826470 0.001805487 -0.001507169 -0.001884571 0.001487219 0.002130451 0.002393947 0.001839467 -0.002166668 0.001208964 0.000642067 0.000886639 -0.002725834 -0.000760571 0.002031876 0.001238786 0.000665701 0.002053598 0.000505096 -0.000279841 -0.001153499 -0.002774968 -0.001168453 -0.002019172 0.001176029 -0.001293806 0.000472753 0.000717081 -0.000099409 0.002751441 0.002627831 0.003558925 0.001460035 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22980003041 -1147.22984334817 -0.000043317763 -1147.22984367380 -0.000000325628 -1147.22984374933 -0.000000075538 -1147.22984377525 -0.000000025917 -1147.22984377539 -0.000000000140 -1147.22984377559 -0.000000000195 -1147.22984378 7 1.143329622506e+03 -5.613387578589e+03 1.872374408490e+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) PT43568.600S Thu Jul 18 13:40:53 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 -0.785697 0.417622 0.425358 -0.785778 0.350536 -0.691441 0.350481 0.415033 0.352909 -0.799966 0.354097 -0.851206 0.447440 -0.740370 0.352888 0.390083 -0.743231 0.386267 0.365303 -0.847140 0.396128 0.468139 -0.757605 0.344945 0.398032 -0.782792 0.437385 0.340696 -0.727666 0.342719 0.375065 -0.772558 0.348584 0.418330 -0.729299 0.389228 0.362089 -0.777050 0.377984 0.400278 -0.774760 0.361828 0.445488 0.429292 0.322331 -0.00000 -19.12837 -19.12772 -19.12730 -19.12707 -19.12678 -19.12655 -19.11978 -19.11909 -19.11847 -19.11589 -19.11393 -19.11391 -19.11368 -19.11174 -19.11164 -1.02952 -1.02281 -1.02128 -1.01947 -1.01510 -1.01455 -1.01304 -1.00977 -1.00429 -1.00007 -0.99788 -0.99329 -0.99150 -0.99009 -0.98956 -0.54661 -0.54507 -0.54113 -0.53970 -0.53878 -0.53516 -0.53122 -0.52830 -0.52753 -0.52389 -0.52324 -0.52221 -0.52104 -0.52044 -0.51955 -0.44342 -0.43876 -0.43237 -0.43095 -0.41808 -0.41220 -0.40318 -0.40078 -0.39570 -0.39201 -0.38783 -0.38219 -0.37714 -0.37206 -0.36036 -0.32897 -0.32867 -0.32778 -0.32659 -0.32627 -0.32491 -0.32275 -0.32162 -0.32031 -0.31702 -0.31663 -0.31646 -0.31568 -0.31406 -0.31321 -0.00096 0.02894 0.02967 0.04104 0.05725 0.05998 0.06188 0.08101 0.08197 0.09942 0.10105 0.10683 0.10837 0.11127 0.11256 0.11447 0.12739 0.12982 0.13601 0.13843 0.14543 0.15016 0.15325 0.15505 0.15867 0.16591 0.16696 0.17180 0.17805 0.18269 0.18833 0.19818 0.20002 0.20323 0.20628 0.20769 0.21252 0.21510 0.21845 0.21872 0.22077 0.22348 0.23122 0.23760 0.24317 0.24910 0.25251 0.25347 0.25457 0.25796 0.26190 0.26544 0.27064 0.27159 0.27364 0.27571 0.27999 0.28184 0.28275 0.28904 0.29249 0.29374 0.29669 0.29866 0.30112 0.30554 0.30646 0.30764 0.31587 0.31695 0.33096 0.33419 0.34315 0.36339 0.36691 0.37757 0.38972 0.39765 0.40712 0.43496 0.45332 0.46757 0.47595 0.47840 0.48145 0.49506 0.50760 0.51717 0.51894 0.52419 0.53091 0.53757 0.54791 0.55571 0.55741 0.56660 0.57629 0.57851 0.58506 0.58623 0.59533 0.60089 0.60450 0.61214 0.61415 0.62117 0.63351 0.63661 0.64026 0.65481 0.66144 0.66710 0.67036 0.67537 0.68047 0.68799 0.69401 0.71130 0.73779 0.75695 0.93756 0.94794 0.96121 0.96978 0.97414 0.97878 0.98651 1.00006 1.00248 1.00794 1.01634 1.02219 1.02741 1.03272 1.03694 1.03707 1.04705 1.04916 1.05297 1.05351 1.06311 1.06583 1.07569 1.08032 1.08756 1.09210 1.09500 1.10139 1.10387 1.10627 1.11150 1.11636 1.12043 1.12143 1.12496 1.13103 1.13790 1.14107 1.14415 1.14954 1.16629 1.18381 1.21188 1.21627 1.23810 1.24164 1.25431 1.26111 1.27053 1.27643 1.28015 1.28900 1.29430 1.29966 1.30164 1.31779 1.32371 1.32832 1.33341 1.33905 1.34815 1.35090 1.36342 1.36600 1.37390 1.38267 1.38792 1.39516 1.40798 1.42125 1.42704 1.43529 1.44440 1.44465 1.45234 1.45477 1.46528 1.47418 1.48575 1.49277 1.49738 1.50766 1.51282 1.53172 1.53699 1.54915 1.55504 1.57102 1.57855 1.58409 1.58529 1.59278 1.61466 1.61729 1.61960 1.62859 1.64723 1.65502 1.66841 1.67783 1.68599 1.69934 1.70460 1.71530 1.72085 1.72503 1.73889 1.74539 1.75052 1.77538 1.78373 1.79810 1.80006 1.81513 1.82485 1.83646 1.84366 1.85644 1.87433 1.90648 2.03636 2.03964 2.04455 2.04686 2.05805 2.06180 2.07239 2.19516 2.19942 2.22449 2.24628 2.25607 2.28020 2.28405 2.30806 2.32330 2.33059 2.34577 2.35221 2.35672 2.36962 2.37305 2.39888 2.40334 2.41335 2.42890 2.44884 2.45976 2.47744 2.48709 2.54116 2.54654 2.55302 2.55979 2.56303 2.57161 2.57941 2.66247 2.66957 2.69705 2.70341 2.71490 2.71857 2.72743 2.72942 2.73844 2.74451 2.75679 2.76270 2.76676 2.77595 2.80658 2.81951 2.82214 2.84325 2.85493 2.86928 2.91992 2.92613 2.94634 3.05908 3.07472 3.07790 3.08431 3.08641 3.08958 3.10022 3.10697 3.11029 3.11320 3.12131 3.12290 3.12442 3.12959 3.13235 3.13857 3.13933 3.14872 3.15490 3.16117 3.16812 3.17393 3.17602 3.17807 3.18488 3.19114 3.19457 3.19844 3.21201 3.21806 3.29308 3.30833 3.31084 3.31532 3.31597 3.32038 3.32467 3.32718 3.34230 3.34413 3.35731 3.36524 3.38092 3.39180 3.40588 3.68285 3.69416 3.69776 3.70726 3.71142 3.72480 3.73126 3.74127 3.74392 3.75027 3.75670 3.76134 3.77034 3.77416 3.80140 3.90338 3.91798 3.92030 3.92515 3.92819 3.93327 3.93639 3.94153 3.94638 3.95495 3.95934 3.96060 3.96633 3.98862 4.00259 4.99270 5.01265 5.02261 5.02651 5.02904 5.03139 5.03718 5.04297 5.04571 5.05777 5.06082 5.06857 5.07887 5.15904 5.18228 5.38959 5.39617 5.41251 5.42598 5.43918 5.44441 5.45280 5.45647 5.46596 5.47537 5.49895 5.50223 5.51884 5.54900 5.57865 5.65908 5.66591 5.66914 5.67168 5.67452 5.68022 5.68144 5.70186 5.70351 5.71306 5.74620 5.75305 5.76163 5.76830 5.77917 49.88154 49.89432 49.90130 49.91164 49.91434 49.92028 49.92748 49.93189 49.93641 49.94840 49.94894 49.95936 49.96460 49.97848 49.99737 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 -0.763304 0.401590 0.416838 -0.774025 0.354929 -0.710341 0.361660 0.404546 0.357820 -0.787870 0.357825 -0.837282 0.440673 -0.741663 0.355794 0.390669 -0.750904 0.389545 0.364113 -0.824330 0.388833 0.459292 -0.749463 0.352306 0.382131 -0.766162 0.419305 0.342341 -0.752268 0.365193 0.375040 -0.759437 0.352675 0.403874 -0.731593 0.385247 0.363601 -0.775927 0.377073 0.401576 -0.792468 0.374791 0.433278 0.429485 0.314992 -0.00000 1.03511847e+00 5.82725481e-02 7.79334777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6310 0.1481 1.9809 3.2967 -107.0183 -115.7147 -83.4943 0.7543 -10.0348 0.4991 -4.9425 -13.6389 18.5814 0.7543 -10.0348 0.4991 115.7088 20.3836 2.8123 60.1344 0.1802 60.3693 -79.0303 -8.7931 -8.2665 -2.7089 -2880.8367 -3471.4116 -873.6429 26.5146 -187.6635 81.4341 58.0190 -35.7650 -7.4587 -995.5124 -818.9106 -401.4750 -14.1141 -27.0414 -46.2249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2298438 2.801E-9 2.653E-5 -1.0523025,-7.2537871,8.3060896,0.7867541,11.1753333,4.778799 C01 [X(H30O15)] 0.8984771 -0.9319475 0.0802585 -0.000046814 -0.000010208 -0.000003823 0.000016263 -0.000011988 -0.000000737 0.000002775 -0.000045841 -0.000012200 -0.000038144 -0.000053721 0.000036952 0.000010321 0.000017181 0.000000745 -0.000038594 0.000010799 -0.000016509 0.000019730 0.000006031 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0.000007790 0.000008434 -0.000024727 -0.000010489 -0.000006158 0.000001734 0.000000077 0.000003048 0.000015902 0.000001432 -0.000010119 -0.000004628 -0.000000520 -0.000029327 0.000025289 -0.000013584 0.000001185 -0.000024928 0.000001396 0.000038886 0.000021088 0.000009196 -0.000001696 -0.000006010 -0.000019960 0.000004395 -0.000027740 -0.000009481 -0.000024030 -0.000006654 0.000002079 0.000014892 0.000024184 0.000043517 0.000029794 -0.000001962 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:-1.6529,3.4697,1.8469;1.7923,2.7757,.512;-.7143,-.7032,-1.6731;2.4831,-1.3221,-2.5628;3.1478,-1.5305,-3.2303;2.5393,1.3586,-2.1137;2.6763,1.5619,-1.1676;2.5347,-.3446,-2.4159;1.6443,1.7107,-2.2958;2.4876,2.077,.6164;3.1547,2.4347,1.2145;-.9197,.0504,-1.0712;-1.7953,-.1499,-.6754;-.0864,2.3341,-2.2227;-.6171,2.6098,-2.9797;-.5172,1.5234,-1.8578;-.201,-2.0741,-2.669;.752,-1.8521,-2.7231;-.2516,-2.7522,-1.9664;.9379,-.1738,.9585;.2767,-.06,.2365;1.5145,.6196,.9207;-3.2081,-.6435,.2949;-4.0612,-.8666,-.0968;-2.8505,-1.4763,.6934;-.1461,-3.7073,-.3719;.7518,-3.3319,-.1893;-.0321,-4.6654,-.4021;-2.6162,.9921,2.4935;-2.9372,.5132,1.7032;-1.9009,.4176,2.8332;-.5828,-.8363,3.0826;-.07,-.9954,3.8841;.0622,-.5551,2.3884;-1.9613,-2.7244,1.5143;-1.3103,-3.0895,.8784;-1.4407,-2.1681,2.1283;2.2234,-2.4164,.0124;2.4226,-2.125,-.9002;1.8259,-1.6148,.4213;.4665,3.7887,.0921;.1975,3.3629,-.7477;-1.9705,2.5634,2.0751;-.2799,3.6354,.7118;-1.442,3.8833,2.6927; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF14 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:-1.6529,3.4697,1.8469;1.7923,2.7757,.512;-.7143,-.7032,-1.6731;2.4831,-1.3221,-2.5628;3.1478,-1.5305,-3.2303;2.5393,1.3586,-2.1137;2.6763,1.5619,-1.1676;2.5347,-.3446,-2.4159;1.6443,1.7107,-2.2958;2.4876,2.077,.6164;3.1547,2.4347,1.2145;-.9197,.0504,-1.0712;-1.7953,-.1499,-.6754;-.0864,2.3341,-2.2227;-.6171,2.6098,-2.9797;-.5172,1.5234,-1.8578;-.201,-2.0741,-2.669;.752,-1.8521,-2.7231;-.2515,-2.7522,-1.9664;.9379,-.1738,.9585;.2767,-.06,.2365;1.5145,.6196,.9207;-3.2081,-.6435,.2949;-4.0612,-.8666,-.0968;-2.8505,-1.4763,.6934;-.1461,-3.7073,-.3719;.7518,-3.3319,-.1893;-.0321,-4.6654,-.4021;-2.6162,.9921,2.4935;-2.9372,.5132,1.7032;-1.9009,.4176,2.8332;-.5828,-.8363,3.0826;-.07,-.9954,3.8841;.0622,-.5551,2.3884;-1.9613,-2.7244,1.5143;-1.3103,-3.0895,.8784;-1.4407,-2.1681,2.1283;2.2234,-2.4164,.0124;2.4226,-2.125,-.9002;1.8259,-1.6148,.4213;.4665,3.7887,.0921;.1975,3.3629,-.7477;-1.9705,2.5634,2.0751;-.2799,3.6354,.7118;-1.442,3.8833,2.6927; Optimization 15-agua/ CONF14 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/CONF14/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 3 4 4 4 4 6 6 6 7 9 10 10 12 12 12 13 14 14 14 17 17 19 20 20 20 20 23 23 23 25 26 26 26 27 29 29 29 31 32 32 32 35 35 38 38 41 41 43 44 45 10 41 12 17 5 8 18 39 7 8 9 10 14 11 22 13 16 21 23 15 16 42 18 19 26 21 22 34 40 24 25 30 35 27 28 36 38 30 31 43 32 33 34 37 36 37 39 40 42 44 0.9871 1.7891 0.9648 0.9912 1.7205 0.9861 1.7705 0.9648 0.9899 1.8175 1.8473 0.9774 1.7298 0.9788 1.8664 1.8411 0.9646 1.7787 0.9815 1.7177 1.7759 1.7836 0.9647 0.9879 1.8206 0.98 0.9778 1.8617 0.9856 0.9815 1.7195 1.7758 0.9648 0.9901 1.8424 1.7385 0.9902 0.9653 1.8166 1.7448 0.9783 0.9783 1.7495 1.8363 0.9647 0.9885 1.8494 0.9806 0.9785 0.9784 0.9838 0.9793 0.9822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43 43 44 5 5 5 8 8 18 7 7 8 6 2 2 2 7 7 11 3 3 3 13 13 16 9 9 9 15 15 16 3 3 18 17 21 21 21 22 22 34 13 13 13 24 24 25 19 19 19 27 27 28 30 30 31 23 29 31 31 31 33 33 34 25 25 36 27 27 39 2 2 42 1 1 1 4 4 4 4 4 4 6 6 6 7 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 31 32 32 32 32 32 32 35 35 35 38 38 38 41 41 41 44 45 45 8 18 39 18 39 39 8 9 9 10 7 11 22 11 22 22 13 16 21 16 21 21 15 16 42 16 42 42 18 19 19 26 22 34 40 34 40 40 24 25 30 25 30 30 27 28 36 28 36 36 31 43 43 29 32 33 34 37 34 37 37 36 37 37 39 40 40 42 44 44 118.5945 105.1447 110.4098 106.2605 122.1536 123.4623 110.5316 107.3031 85.4952 111.976 103.4973 108.6158 165.5863 99.4823 106.8027 102.2241 128.6837 89.577 125.1778 106.0185 109.0896 105.1697 124.6581 106.9381 103.4552 125.6406 98.4353 94.4114 106.5303 124.0592 103.4424 97.9105 96.7679 104.2993 165.5392 105.8111 107.0455 101.9774 120.6959 110.5185 109.0447 122.9215 99.5354 97.2149 106.7534 125.8394 99.6284 90.8485 119.2762 112.252 105.9625 108.9808 115.7721 103.4694 111.569 109.9108 166.6838 166.6516 127.3748 100.2957 95.0887 106.4748 123.812 98.3466 107.5009 99.2207 105.3856 102.7214 97.7422 103.1375 99.4939 109.8578 105.3302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 4 6 12 12 4 12 10 23 26 20 26 32 4 20 14 1 1 10 12 4 6 12 12 4 12 10 23 26 20 26 32 4 20 14 1 1 2 3 8 9 13 16 18 21 22 25 27 34 36 37 39 40 42 43 44 2 3 8 9 13 16 18 21 22 25 27 34 36 37 39 40 42 43 44 41 17 6 14 23 14 17 20 20 35 38 32 35 35 38 38 41 29 41 41 17 6 14 23 14 17 20 20 35 38 32 35 35 38 38 41 29 41 3 6 3 2 1 1 1 1 1 2 1 1 2 3 1 6 7 3 3 3 6 3 2 1 1 1 1 1 2 1 1 2 3 1 6 7 3 3 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.5115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.6605 176.8829 168.4024 178.6197 179.6393 171.8251 182.5083 179.518 168.7113 172.2216 179.1782 178.8638 171.547 167.9432 176.8492 170.2898 181.8295 183.2618 183.6604 175.6429 179.193 186.1024 190.6698 167.1522 184.0408 178.2273 172.0115 176.3044 186.2614 168.3264 176.9902 187.9645 175.9536 188.2846 184.04 182.4906 178.3065 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 D145 44 44 45 45 43 43 45 45 5 5 18 18 39 39 5 5 8 8 39 39 5 5 8 8 18 18 7 7 7 8 8 8 2 2 2 7 7 7 11 11 11 7 7 11 11 22 22 3 3 3 13 13 13 21 21 21 13 13 16 16 21 21 8 9 6 6 6 3 3 3 13 13 13 16 16 16 3 3 3 16 16 16 21 21 21 9 9 15 15 16 16 3 18 17 17 17 21 21 21 22 22 22 40 40 40 21 21 22 22 34 34 13 13 24 24 30 30 13 24 25 19 19 27 27 28 28 19 19 28 28 36 36 31 43 30 43 29 29 29 31 31 33 33 34 34 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 6 6 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 31 31 31 32 32 32 32 32 32 29 29 29 29 41 41 41 41 6 6 6 6 6 6 17 17 17 17 17 17 38 38 38 38 38 38 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 41 41 41 41 41 41 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 7 7 10 10 10 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 41 41 41 41 41 41 19 19 26 26 26 32 32 32 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 30 30 30 35 35 35 35 35 35 38 38 38 38 38 38 30 30 31 31 32 32 32 35 35 35 35 35 35 30 31 30 31 2 42 2 42 7 9 7 9 7 9 3 19 3 19 3 19 27 40 27 40 27 40 15 16 42 15 16 42 21 34 40 21 34 40 21 34 40 42 44 42 44 42 44 9 15 42 9 15 42 9 15 42 18 19 18 19 18 19 10 10 2 11 22 22 34 40 22 34 40 22 34 40 24 25 30 24 25 30 24 25 30 2 44 2 44 2 44 26 26 27 28 36 31 33 37 31 33 37 31 33 37 27 39 27 39 27 39 36 37 36 37 36 37 29 29 29 25 37 25 37 25 37 39 40 39 40 39 40 23 23 32 32 33 34 37 25 36 25 36 25 36 -60.0539 54.7233 174.9327 -70.2902 -48.7114 58.8258 73.1074 -179.3554 -124.7197 122.3109 100.5445 -12.4249 9.804 -103.1653 -153.2994 109.1657 -26.1638 -123.6986 79.9216 -17.6132 -111.0819 149.9578 124.1538 25.1935 14.6808 -84.2796 160.0933 -82.0815 21.5674 -84.2437 33.5814 137.2304 46.1832 -73.8196 153.4605 -52.9215 -172.9243 54.3558 168.0796 48.0768 -84.6431 22.4102 131.0237 157.8947 -93.4917 -67.7014 40.9121 -59.1303 71.2372 -153.8365 170.7994 -58.8331 76.0932 50.4525 -179.18 -44.2537 -162.5519 -57.3833 58.8425 164.0112 -50.1858 54.9828 -109.236 7.5636 -29.6912 -150.3008 72.6329 115.4831 -113.7202 -0.0787 -132.5819 -1.7851 111.8563 1.0425 131.8392 -114.5194 -58.1546 58.081 158.4665 75.2764 -168.488 -68.1026 -167.4853 -51.2498 49.1357 -23.5796 -135.3101 -162.5485 85.7211 75.3335 -36.397 -42.7014 57.2767 -39.8599 -148.7417 71.0882 -44.4353 179.2562 50.942 75.289 -61.0195 170.6664 -152.1415 71.55 -56.7641 -52.3881 51.327 -163.4834 -59.7683 59.5388 163.254 -32.2679 75.6479 97.5796 -154.5046 -129.9115 -21.9956 -70.0039 149.8918 30.9979 3.3283 -101.3135 102.0975 -2.5443 -137.8451 117.5131 -18.9953 85.4906 100.9313 -154.5828 -131.0177 -26.5318 -6.8829 111.2317 16.097 -103.1652 -178.225 61.6782 -37.7782 22.5661 131.442 164.9576 -86.1666 -78.0248 30.8511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00019 0.00020 0.00024 0.00026 0.00063 0.00072 0.00090 0.00101 0.00116 0.00135 0.00140 0.00147 0.00160 0.00198 0.00202 0.00210 0.00225 0.00249 0.00292 0.00302 0.00309 0.00324 0.00356 0.00369 0.00390 0.00429 0.00458 0.00467 0.00479 0.00516 0.00527 0.00539 0.00571 0.00603 0.00630 0.00651 0.00699 0.00722 0.00731 0.00769 0.00803 0.00816 0.00850 0.00862 0.00880 0.00919 0.00929 0.00938 0.00976 0.00997 0.01008 0.01037 0.01053 0.01082 0.01131 0.01171 0.01183 0.01209 0.01239 0.01266 0.01279 0.01297 0.01330 0.01349 0.01378 0.01407 0.01424 0.01431 0.01466 0.01490 0.01572 0.01602 0.01618 0.01656 0.01683 0.01728 0.01774 0.01821 0.01825 0.01889 0.01937 0.01964 0.02098 0.03369 0.03517 0.03834 0.04128 0.04320 0.04364 0.04413 0.04455 0.04603 0.04653 0.04787 0.04905 0.05078 0.05393 0.07119 0.30133 0.32824 0.34643 0.34750 0.36730 0.37689 0.38874 0.40231 0.40400 0.40845 0.42015 0.42140 0.42642 0.43545 0.44275 0.44931 0.45004 0.45452 0.45506 0.46112 0.46344 0.46511 0.47072 0.52634 0.52765 0.52791 0.52798 0.52815 0.52839 0.52851 Angle between quadratic step and forces= 79.09 degrees. 1 2 3 0.00587005 0.00006428 0.00000000 0.00006218 0.00000776 0.00000776 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 D145 1.86530 3.38098 1.82327 1.87316 3.25133 1.86346 3.34567 1.82326 1.87059 3.43458 3.49084 1.84700 3.26887 1.84969 3.52704 3.47912 1.82292 3.36128 1.85486 3.24600 3.35588 3.37059 1.82302 1.86681 3.44048 1.85199 1.84779 3.51806 1.86253 1.85476 3.24938 3.35577 1.82324 1.87097 3.48170 3.28525 1.87114 1.82422 3.43292 3.29725 1.84864 1.84873 3.30612 3.47009 1.82309 1.86791 3.49493 1.85298 1.84917 1.84900 1.85913 1.85059 1.85604 2.06987 1.83512 1.92701 1.85460 2.13198 2.15482 1.92914 1.87279 1.49217 1.95435 1.80637 1.89570 2.89003 1.73629 1.86406 1.78415 2.24595 1.56341 2.18477 1.85037 1.90397 1.83556 2.17569 1.86642 1.80563 2.19284 1.71802 1.64779 1.85930 2.16524 1.80541 1.70886 1.68892 1.82037 2.88920 1.84675 1.86830 1.77984 2.10654 1.92891 1.90319 2.14539 1.73722 1.69672 1.86320 2.19631 1.73884 1.58561 2.08176 1.95917 1.84940 1.90207 2.02060 1.80588 1.94725 1.91831 2.90918 2.90862 2.22311 1.75049 1.65961 1.85834 2.16093 1.71647 1.87625 1.73173 1.83933 1.79283 1.70592 1.80009 1.73650 1.91738 1.83836 2.95853 3.08331 3.08719 2.93918 3.11750 3.13530 2.99891 3.18537 3.13318 2.94457 3.00583 3.12725 3.12176 2.99406 2.93116 3.08660 2.97212 3.17352 3.19852 3.20548 3.06555 3.12751 3.24810 3.32782 2.91736 3.21212 3.11065 3.00217 3.07709 3.25087 2.93785 3.08906 3.28060 3.07097 3.28619 3.21210 3.18506 3.11204 -1.04814 0.95510 3.05315 -1.22679 -0.85017 1.02670 1.27596 -3.13034 -2.17677 2.13473 1.75483 -0.21685 0.17111 -1.80057 -2.67558 1.90530 -0.45664 -2.15895 1.39490 -0.30741 -1.93874 2.61726 2.16689 0.43971 0.25623 -1.47096 2.79416 -1.43259 0.37642 -1.47033 0.58611 2.39512 0.80605 -1.28839 2.67839 -0.92365 -3.01810 0.94869 2.93354 0.83910 -1.47730 0.39113 2.28680 2.75578 -1.63174 -1.18161 0.71405 -1.03202 1.24332 -2.68495 2.98101 -1.02683 1.32808 0.88056 -3.12728 -0.77237 -2.83707 -1.00153 1.02700 2.86253 -0.87591 0.95963 -1.90653 0.13201 -0.51821 -2.62324 1.26768 2.01556 -1.98479 -0.00137 -2.31399 -0.03116 1.95226 0.01819 2.30103 -1.99874 -1.01499 1.01370 2.76576 1.31382 -2.94067 -1.18861 -2.92317 -0.89448 0.85758 -0.41154 -2.36161 -2.83701 1.49611 1.31482 -0.63525 -0.74528 0.99967 -0.69569 -2.59603 1.24072 -0.77554 3.12861 0.88911 1.31404 -1.06499 2.97869 -2.65537 1.24878 -0.99072 -0.91434 0.89583 -2.85332 -1.04315 1.03915 2.84932 -0.56318 1.32031 1.70309 -2.69661 -2.26738 -0.38390 -1.22180 2.61611 0.54102 0.05809 -1.76825 1.78194 -0.04441 -2.40585 2.05099 -0.33153 1.49209 1.76158 -2.69798 -2.28669 -0.46307 -0.12013 1.94136 0.28094 -1.80057 -3.11061 1.07649 -0.65935 0.39385 2.29410 2.87905 -1.50389 -1.36179 0.53845 0.00003 0.00000 0.00002 -0.00000 0.00002 0.00004 -0.00000 0.00000 0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00004 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00006 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00003 -0.00004 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00154 0.00009 -0.00003 0.00060 0.00008 0.00005 0.00003 0.00011 -0.00080 -0.00038 0.00014 -0.00016 -0.00018 -0.00207 0.00300 0.00002 0.00016 0.00022 -0.00212 -0.00066 -0.00185 -0.00001 0.00025 -0.00167 0.00008 -0.00003 -0.00024 0.00008 -0.00004 -0.00070 -0.00079 0.00007 0.00027 0.00148 -0.00076 0.00008 -0.00000 0.00063 -0.00057 -0.00001 0.00017 0.00083 -0.00192 0.00002 0.00005 0.00027 -0.00001 -0.00001 0.00010 0.00009 0.00011 0.00005 -0.00218 -0.00002 -0.01347 -0.00031 0.00035 -0.00240 -0.00023 0.00303 -0.00000 -0.00219 0.00013 0.00140 0.00039 -0.00092 0.00008 -0.00110 -0.00203 0.00227 0.00132 0.00014 0.00297 0.00194 -0.00340 -0.00115 0.00025 0.00071 -0.00123 0.00004 0.00026 -0.00105 0.00137 -0.00130 0.00040 -0.00006 -0.00161 0.00016 0.00114 -0.00103 0.00303 -0.00120 -0.00252 -0.00209 -0.00061 0.00294 -0.00056 0.00128 -0.00155 0.00048 -0.00053 0.00298 0.00003 -0.00262 -0.00083 -0.00050 0.00477 -0.00331 -0.00032 -0.00016 -0.00026 -0.00018 0.00013 0.00009 -0.00022 0.00068 -0.00087 -0.00033 -0.00003 -0.00087 0.00149 -0.00025 0.00084 -0.00170 0.00033 -0.00062 -0.00033 -0.00028 -0.00066 -0.00211 -0.00048 -0.00071 0.00056 0.00012 0.00174 0.00098 0.00127 -0.00057 -0.00011 0.00130 -0.00150 -0.00093 0.00258 0.00335 -0.00114 0.00067 -0.00069 -0.00055 -0.00059 -0.00076 0.00033 -0.00023 -0.00004 0.00050 0.00100 -0.00002 -0.00031 0.00119 0.00058 0.00055 -0.00142 -0.00208 0.00333 0.01530 0.01592 0.03566 0.03628 -0.01573 -0.01441 -0.03007 -0.02875 0.00589 0.00619 0.00554 0.00584 0.00475 0.00505 -0.00442 -0.00443 -0.00442 -0.00443 -0.00132 -0.00133 -0.00072 -0.00232 -0.00117 -0.00277 -0.00095 -0.00255 -0.00238 -0.00245 -0.00114 -0.00446 -0.00454 -0.00323 0.00386 0.00055 0.00243 0.00434 0.00102 0.00290 0.00369 0.00037 0.00225 0.00216 0.00242 -0.00053 -0.00027 0.00006 0.00031 0.00150 0.00159 0.00173 0.00096 0.00104 0.00119 0.00449 0.00458 0.00472 0.00074 0.00058 0.00276 0.00261 0.00060 0.00044 0.00572 0.00640 -0.00771 -0.00552 -0.00848 -0.00302 0.00176 -0.00121 -0.00258 0.00220 -0.00077 -0.00717 -0.00239 -0.00536 0.00222 0.00026 -0.00102 0.00375 0.00179 0.00051 0.00024 -0.00172 -0.00299 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-2.62877 1.25921 2.01254 -1.98303 -0.00258 -2.31656 -0.02895 1.95149 0.01102 2.29864 -2.00410 -1.01277 1.01396 2.76474 1.31756 -2.93889 -1.18811 -2.92293 -0.89619 0.85459 -0.41119 -2.35983 -2.83635 1.49819 1.31393 -0.63472 -0.73527 1.00841 -0.70383 -2.60439 1.23044 -0.77732 3.12713 0.88754 1.31563 -1.06310 2.98049 -2.65556 1.24889 -0.99069 -0.91332 0.89613 -2.85132 -1.04187 1.04014 2.84958 -0.56216 1.32122 1.70087 -2.69894 -2.26928 -0.38590 -1.21481 2.62136 0.54770 0.05695 -1.76853 1.78130 -0.04418 -2.40895 2.04876 -0.32930 1.49429 1.76333 -2.69626 -2.28761 -0.46401 -0.12789 1.93170 0.29142 -1.79380 -3.12053 1.06680 -0.66974 0.39600 2.29507 2.88058 -1.50354 -1.35946 0.53961 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.067813 0.005866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.465400e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1450.4865175734 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) -0.0482450504 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.759357 0.000000 5.539351 4.812522 0.000000 7.714473 5.169464 3.376119 0.000000 8.592267 5.863933 4.245657 0.964829 0.000000 6.141465 3.075791 3.877040 2.718691 3.156630 0.000000 5.609656 2.252926 4.108788 3.209557 3.747018 0.977392 0.000000 7.089180 4.342803 3.352135 0.989873 1.563838 1.729811 2.283184 0.000000 5.579213 3.006626 3.431878 3.157970 3.693141 0.978814 1.536213 2.243058 0.000000 4.538447 0.991232 4.819151 4.654186 5.314845 2.823560 1.866432 3.880918 3.053916 0.000000 4.958232 1.570320 5.757936 5.369550 5.956415 3.551538 2.581615 4.613933 3.889381 0.964646 0.000000 4.554601 4.157918 0.986101 3.960756 4.868852 3.842246 3.901856 3.727903 3.290927 4.308716 5.244958 0.000000 4.414024 4.779048 1.571628 4.820873 5.733056 4.809671 4.813190 4.670789 4.232984 4.997120 5.895234 0.981548 0.000000 4.506102 3.347109 3.149846 4.481777 5.139185 2.803205 3.056498 3.752758 1.841071 3.840910 4.725372 2.689886 3.388871 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3.781575 3.728387 4.780600 5.638584 4.259446 5.047104 4.767257 5.642856 3.516733 3.905518 2.540362 0.964740 0.000000 4.408304 4.196165 4.137719 5.564456 6.484017 5.483375 4.894839 5.407343 5.438591 3.993809 4.458742 3.646834 3.605699 5.443477 6.268509 4.762982 5.287124 5.318384 4.887736 1.719496 2.218481 2.375512 3.884002 4.824442 3.493621 4.195096 3.851037 4.968964 3.094942 3.256822 2.235582 0.988455 1.564812 0.000000 6.210683 6.733867 3.974892 6.192061 7.073884 7.077381 6.860862 6.428432 6.869304 6.607049 7.271855 3.933114 3.383852 6.562681 7.103295 5.612545 4.584899 5.106680 3.878017 3.901248 3.706820 4.859587 2.715082 3.233638 1.738479 2.796174 3.260660 3.340937 3.898782 3.386749 3.408193 2.815129 3.490354 3.092687 0.000000 6.639119 6.645293 3.543959 5.418006 6.259901 6.599823 6.458570 5.759441 6.468889 6.417579 7.110922 3.716500 3.360160 6.366298 6.917169 5.421684 3.852974 4.330659 3.054070 3.682610 3.479679 4.662382 3.150431 3.668739 2.238091 1.816624 2.334662 2.399365 4.579692 4.038111 4.058335 3.234899 3.867510 3.253757 0.980552 0.000000 5.648789 6.124165 4.138141 6.173967 7.083472 6.802424 6.459448 6.307083 6.643401 5.978176 6.567987 3.928105 3.472691 6.405854 7.042613 5.510832 4.955750 5.333242 4.303664 3.317094 3.312455 4.238205 2.968094 3.675840 2.127210 3.208703 3.395921 3.824069 3.391512 3.099924 2.719347 1.849440 2.517318 2.219956 0.978536 1.558254 0.000000 7.282655 5.233841 3.795550 2.810018 3.486302 4.344078 4.174188 3.207199 4.764009 4.541533 5.083836 4.139837 4.664742 5.735700 6.502579 5.150797 3.631080 3.156911 3.186489 2.752628 3.064712 3.247257 5.720552 6.473771 5.205057 2.725523 1.744829 3.212009 6.418409 6.170343 5.744483 4.449487 4.719046 3.712266 4.456732 3.699976 4.238436 0.000000 7.446914 5.138876 3.529779 1.847274 2.511732 3.690794 3.705220 2.340940 4.155219 4.467796 5.079203 3.991559 4.662841 5.284692 5.998528 4.782308 3.164611 2.487634 2.946429 3.076741 3.187657 3.416549 5.943780 6.653459 5.546775 3.062847 2.180296 3.567537 6.828125 6.516527 6.252702 5.153246 5.511689 4.341776 5.040614 4.245934 4.909036 0.978449 0.000000 6.323418 4.391521 3.416158 3.069597 3.884476 3.971998 3.652234 3.188424 4.298188 3.755725 4.335110 3.540960 4.057235 5.122640 5.948276 4.531299 3.724130 3.331166 3.363110 1.775798 2.202571 2.310547 5.128390 5.956944 4.686342 2.982646 2.115375 3.665535 5.551737 5.371963 4.882296 3.672886 3.996107 2.846552 4.094922 3.495535 3.726947 0.983809 1.537148 0.000000 2.770013 1.720532 4.968702 6.102129 6.820741 3.881698 3.380636 5.258521 3.377522 2.699958 3.212379 4.153309 4.606254 2.789282 3.464141 3.146679 6.514734 6.310784 6.894725 4.083468 3.856126 3.439232 5.760988 6.496768 6.251797 7.535320 7.131876 8.483237 4.805292 4.991007 4.947998 5.606686 6.128248 4.929999 7.094935 7.147377 6.577799 6.449553 6.307387 5.581595 0.000000 3.188584 2.115434 4.268593 5.519792 6.230059 3.371549 3.092641 4.689472 2.686977 2.959585 3.668350 3.510724 4.039282 1.820623 2.492511 2.264235 5.780194 5.604099 6.251514 3.995959 3.562459 3.470400 5.360619 6.037241 5.897861 7.088495 6.740842 8.039000 4.903305 4.894252 5.089251 5.736980 6.365538 5.020309 6.843394 6.822781 6.445667 6.171086 5.923797 5.366139 0.979288 0.000000 0.987074 4.080007 5.128102 7.512725 8.432324 6.271803 5.754102 6.994437 5.735705 4.715803 5.198502 4.161526 3.867519 4.698199 5.233063 4.319866 6.866074 7.066164 6.895188 4.146962 3.913081 4.153995 3.871037 4.566506 4.359158 6.974028 6.876896 7.883455 1.749525 2.296994 2.276774 3.807656 4.421455 3.735548 5.317449 5.815718 4.761336 6.829446 7.080396 5.882497 3.372324 3.647894 0.000000 1.789140 2.252320 4.969923 6.552415 7.346865 4.595129 4.070678 5.791812 4.056210 3.177556 3.672978 4.054709 4.306876 3.215921 3.846164 3.334631 6.635815 6.555614 6.926420 4.006746 3.767195 3.515478 5.201678 5.934651 5.721706 7.423439 7.100649 8.378875 3.952170 4.218103 4.181157 5.070345 5.617135 4.526353 6.627100 6.805395 6.085604 6.586352 6.563855 5.664185 0.982173 1.559566 2.421940 0.000000 0.964834 4.054982 6.373829 8.373932 9.244347 6.732494 6.103336 7.732229 6.255456 4.797459 5.041166 5.397288 5.266437 5.329041 5.871857 5.208785 8.110343 8.187736 8.194759 5.013105 4.953416 4.746854 5.418515 6.099404 5.891163 8.287800 8.073212 9.200300 3.126840 3.817361 3.498703 4.812946 5.206108 4.696166 6.732008 7.206129 6.077644 7.765650 7.996461 6.787245 3.227149 3.846417 1.550111 2.309957 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:-4.2477,-.2483,-.1876;-1.9838,2.3732,1.2737;1.0994,.0535,-1.6026;3.0267,2.3128,.0032;3.7053,2.9987,-.0025;.5931,3.5237,.0504;.0525,3.215,.8039;2.1566,2.784,.0294;.0914,3.2163,-.7319;-1.2202,2.4076,1.9048;-1.5699,2.7164,2.7491;.137,-.0066,-1.3959;-.1461,-.9018,-1.6821;-1.0161,2.3641,-1.9304;-1.0864,2.5645,-2.8715;-.6306,1.457,-1.8643;2.8511,.2019,-1.8119;2.9915,.9768,-1.2285;3.0987,-.5651,-1.2584;.0307,.0146,1.3625;.0397,.0248,.377;-.4367,.8338,1.6341;-.6045,-2.6137,-1.8839;-.5173,-3.0846,-2.7215;.036,-3.0303,-1.2542;3.2394,-1.8526,.079;3.1297,-1.1599,.7779;4.095,-2.2666,.2475;-2.7524,-2.5368,-.0839;-2.1064,-2.5784,-.8174;-2.1897,-2.5497,.7163;-.8239,-2.4749,1.9414;-.8768,-2.6494,2.8888;-.5519,-1.5295,1.8453;1.0107,-3.5412,.0915;1.8029,-2.9639,.1179;.4403,-3.2328,.8243;2.74,.1862,1.8175;2.9568,.9597,1.2589;1.7604,.1279,1.7482;-3.0749,2.2575,-.0516;-2.4355,2.3048,-.7918;-3.686,-1.058,-.132;-3.4542,1.3525,-.0934;-4.8979,-.3436,.5188; 0.2939184 0.2769498 0.1932553 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= 9.59D-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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22984377561 -1147.22984378 1 1.143329628796e+03 -5.613387580435e+03 1.872374404045e+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. 13761 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= 770000000 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= 6.59D+01 1.27D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 1.79D+00 1.30D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.00D-02 1.14D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.59D-05 5.26D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.07D-08 1.58D-05. 73 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 9.53D-11 6.43D-07. 6 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.42D-14 2.91D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.21D-15 3.28D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 1.99D-15 4.77D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 3.61D-15 5.04D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 3.36D-15 5.18D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 2.49D-15 3.96D-09. 2 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 8.11D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 771 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.713 -0.374 170.369 -0.508 0.291 166.149 157.788 -0.346 156.531 -1.355 0.609 155.901 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17490.800S Thu Jul 18 14:00:15 2024 -19.12837 -19.12772 -19.12730 -19.12707 -19.12678 -19.12655 -19.11978 -19.11909 -19.11847 -19.11589 -19.11393 -19.11391 -19.11368 -19.11174 -19.11164 -1.02952 -1.02281 -1.02128 -1.01947 -1.01510 -1.01455 -1.01304 -1.00977 -1.00429 -1.00007 -0.99788 -0.99329 -0.99150 -0.99009 -0.98956 -0.54661 -0.54507 -0.54113 -0.53970 -0.53878 -0.53516 -0.53122 -0.52830 -0.52753 -0.52389 -0.52324 -0.52221 -0.52105 -0.52044 -0.51955 -0.44342 -0.43876 -0.43237 -0.43095 -0.41808 -0.41220 -0.40318 -0.40078 -0.39570 -0.39201 -0.38783 -0.38219 -0.37714 -0.37206 -0.36036 -0.32897 -0.32867 -0.32778 -0.32659 -0.32627 -0.32491 -0.32275 -0.32162 -0.32031 -0.31702 -0.31663 -0.31646 -0.31568 -0.31406 -0.31321 -0.00096 0.02894 0.02967 0.04104 0.05725 0.05998 0.06188 0.08101 0.08197 0.09942 0.10105 0.10683 0.10837 0.11127 0.11256 0.11447 0.12739 0.12982 0.13601 0.13843 0.14543 0.15016 0.15325 0.15505 0.15867 0.16591 0.16696 0.17180 0.17805 0.18269 0.18833 0.19818 0.20002 0.20323 0.20628 0.20769 0.21252 0.21510 0.21845 0.21872 0.22077 0.22348 0.23122 0.23760 0.24317 0.24910 0.25251 0.25347 0.25457 0.25796 0.26190 0.26544 0.27064 0.27159 0.27364 0.27571 0.27999 0.28184 0.28275 0.28904 0.29249 0.29374 0.29669 0.29866 0.30112 0.30554 0.30646 0.30764 0.31587 0.31695 0.33096 0.33419 0.34315 0.36339 0.36691 0.37757 0.38972 0.39765 0.40712 0.43496 0.45332 0.46757 0.47595 0.47840 0.48145 0.49506 0.50760 0.51717 0.51894 0.52419 0.53091 0.53757 0.54791 0.55571 0.55741 0.56660 0.57629 0.57851 0.58506 0.58623 0.59533 0.60089 0.60450 0.61214 0.61415 0.62117 0.63351 0.63661 0.64026 0.65481 0.66144 0.66710 0.67036 0.67537 0.68047 0.68799 0.69401 0.71130 0.73779 0.75695 0.93756 0.94794 0.96121 0.96978 0.97414 0.97878 0.98651 1.00006 1.00248 1.00794 1.01634 1.02219 1.02741 1.03272 1.03694 1.03707 1.04705 1.04916 1.05297 1.05351 1.06311 1.06583 1.07569 1.08032 1.08756 1.09210 1.09500 1.10139 1.10387 1.10627 1.11150 1.11636 1.12043 1.12143 1.12496 1.13103 1.13790 1.14107 1.14415 1.14954 1.16629 1.18381 1.21188 1.21627 1.23810 1.24164 1.25431 1.26111 1.27053 1.27643 1.28015 1.28900 1.29430 1.29966 1.30164 1.31779 1.32371 1.32832 1.33341 1.33905 1.34815 1.35090 1.36342 1.36600 1.37390 1.38267 1.38792 1.39516 1.40798 1.42125 1.42704 1.43529 1.44440 1.44465 1.45234 1.45477 1.46528 1.47418 1.48575 1.49277 1.49738 1.50766 1.51282 1.53172 1.53699 1.54915 1.55504 1.57102 1.57855 1.58409 1.58529 1.59278 1.61466 1.61729 1.61960 1.62859 1.64723 1.65502 1.66841 1.67783 1.68599 1.69934 1.70460 1.71530 1.72085 1.72503 1.73889 1.74539 1.75052 1.77538 1.78373 1.79810 1.80006 1.81513 1.82485 1.83646 1.84366 1.85644 1.87433 1.90648 2.03636 2.03964 2.04455 2.04686 2.05805 2.06180 2.07239 2.19516 2.19942 2.22449 2.24628 2.25607 2.28020 2.28405 2.30806 2.32330 2.33059 2.34577 2.35221 2.35672 2.36962 2.37305 2.39888 2.40334 2.41335 2.42890 2.44884 2.45976 2.47744 2.48709 2.54116 2.54654 2.55302 2.55979 2.56303 2.57161 2.57941 2.66247 2.66957 2.69705 2.70341 2.71490 2.71857 2.72743 2.72942 2.73844 2.74451 2.75679 2.76270 2.76676 2.77595 2.80658 2.81951 2.82214 2.84325 2.85493 2.86928 2.91992 2.92613 2.94634 3.05908 3.07472 3.07790 3.08431 3.08641 3.08958 3.10022 3.10697 3.11029 3.11320 3.12131 3.12290 3.12442 3.12959 3.13235 3.13857 3.13933 3.14872 3.15490 3.16117 3.16812 3.17393 3.17602 3.17807 3.18488 3.19114 3.19457 3.19844 3.21201 3.21806 3.29308 3.30833 3.31084 3.31532 3.31597 3.32038 3.32467 3.32718 3.34230 3.34413 3.35731 3.36524 3.38092 3.39180 3.40588 3.68285 3.69416 3.69776 3.70726 3.71142 3.72480 3.73126 3.74127 3.74392 3.75027 3.75670 3.76134 3.77034 3.77416 3.80140 3.90338 3.91798 3.92030 3.92515 3.92819 3.93327 3.93639 3.94153 3.94638 3.95495 3.95934 3.96060 3.96633 3.98862 4.00259 4.99270 5.01265 5.02261 5.02651 5.02904 5.03139 5.03718 5.04297 5.04571 5.05777 5.06082 5.06857 5.07887 5.15904 5.18228 5.38959 5.39617 5.41251 5.42598 5.43918 5.44441 5.45280 5.45647 5.46596 5.47537 5.49895 5.50223 5.51884 5.54900 5.57865 5.65908 5.66591 5.66914 5.67168 5.67452 5.68022 5.68144 5.70186 5.70351 5.71306 5.74620 5.75305 5.76163 5.76830 5.77917 49.88154 49.89432 49.90130 49.91164 49.91434 49.92028 49.92748 49.93189 49.93641 49.94840 49.94894 49.95936 49.96460 49.97848 49.99737 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 -0.763304 0.401591 0.416837 -0.774025 0.354929 -0.710341 0.361660 0.404546 0.357820 -0.787870 0.357825 -0.837282 0.440673 -0.741663 0.355794 0.390669 -0.750903 0.389545 0.364113 -0.824330 0.388833 0.459292 -0.749464 0.352306 0.382131 -0.766162 0.419305 0.342341 -0.752268 0.365193 0.375040 -0.759437 0.352675 0.403874 -0.731593 0.385247 0.363601 -0.775927 0.377073 0.401576 -0.792468 0.374792 0.433278 0.429485 0.314992 -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 -0.015034 -0.014550 0.009139 -0.028454 0.020229 0.004801 0.002755 0.023795 -0.015027 -0.004517 -0.012035 -0.002887 0.017255 0.002722 0.011809 -0.00000 1.03511879e+00 5.82720318e-02 7.79334291e-01 1.71712521e+02 -3.74082387e-01 1.70369452e+02 -5.08097623e-01 2.90605147e-01 1.66148561e+02 -8.6370 -4.2671 -0.0006 0.0004 0.0010 4.3491 24.6411 36.2319 39.7236 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5882 36.1487 39.6964 41.8357 45.5437 48.3771 51.6766 54.1663 62.2023 64.5355 67.1743 71.2000 72.1495 83.7905 87.6355 95.7083 143.3028 157.1095 159.2976 162.8137 169.4437 174.2267 178.2765 181.0365 187.0690 190.0738 197.4722 200.6544 208.0814 216.9687 221.5911 225.5346 232.6912 234.9145 235.1641 248.8851 255.2152 262.0330 263.5163 274.1863 278.8507 290.3582 293.4719 296.3369 299.2401 302.7925 428.8944 444.2860 445.6860 449.6738 462.0599 463.4108 480.6459 504.5159 534.5275 555.7532 557.8951 562.5625 566.8489 580.2821 595.0047 605.4379 617.1714 631.2689 636.3668 650.2713 657.8492 671.5065 677.7122 686.3622 702.3179 717.5727 722.9801 741.4520 767.3606 784.8543 791.4404 810.8736 823.2900 853.0122 865.5590 874.2896 884.3505 893.3347 1586.7137 1602.6682 1605.4630 1610.1819 1610.2281 1612.4524 1628.7742 1635.8296 1638.8491 1644.0749 1647.0484 1652.1161 1658.8801 1661.2537 1663.1477 3247.0714 3268.5230 3278.1195 3282.9935 3295.3844 3304.5871 3331.2615 3345.5628 3392.7729 3431.8293 3454.2299 3473.7112 3482.0477 3483.7216 3497.5407 3510.3528 3523.1630 3536.3262 3541.1803 3545.5334 3555.3864 3559.3539 3567.6607 3827.3676 3831.8412 3833.7222 3834.0938 3834.9431 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF14/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/ CONF14 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 1450.4865175734 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) -0.0482450504 PCM SMD-Coulomb. 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0.2939184 0.2769498 0.1932553 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= 9.59D-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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22984377558 -1147.22984378 1 1.143329619523e+03 -5.613387577805e+03 1.872374410687e+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. PT225.400S Thu Jul 18 14:00:31 2024 -19.12837 -19.12772 -19.12730 -19.12707 -19.12678 -19.12655 -19.11978 -19.11909 -19.11847 -19.11589 -19.11393 -19.11391 -19.11368 -19.11174 -19.11164 -1.02952 -1.02281 -1.02128 -1.01947 -1.01510 -1.01455 -1.01304 -1.00977 -1.00429 -1.00007 -0.99788 -0.99329 -0.99150 -0.99009 -0.98956 -0.54661 -0.54507 -0.54113 -0.53970 -0.53878 -0.53516 -0.53122 -0.52830 -0.52753 -0.52389 -0.52324 -0.52221 -0.52104 -0.52044 -0.51955 -0.44342 -0.43876 -0.43237 -0.43095 -0.41808 -0.41220 -0.40318 -0.40078 -0.39570 -0.39201 -0.38783 -0.38219 -0.37714 -0.37206 -0.36036 -0.32897 -0.32867 -0.32778 -0.32659 -0.32627 -0.32491 -0.32275 -0.32162 -0.32031 -0.31702 -0.31663 -0.31646 -0.31568 -0.31406 -0.31321 -0.00096 0.02894 0.02967 0.04104 0.05725 0.05998 0.06188 0.08101 0.08197 0.09942 0.10105 0.10683 0.10837 0.11127 0.11256 0.11447 0.12739 0.12982 0.13601 0.13843 0.14543 0.15016 0.15325 0.15505 0.15867 0.16591 0.16696 0.17180 0.17805 0.18269 0.18833 0.19818 0.20002 0.20323 0.20628 0.20769 0.21252 0.21510 0.21845 0.21872 0.22077 0.22348 0.23122 0.23760 0.24317 0.24910 0.25251 0.25347 0.25457 0.25796 0.26190 0.26544 0.27064 0.27159 0.27364 0.27571 0.27999 0.28184 0.28275 0.28904 0.29249 0.29374 0.29669 0.29866 0.30112 0.30554 0.30646 0.30764 0.31587 0.31695 0.33096 0.33419 0.34315 0.36339 0.36691 0.37757 0.38972 0.39765 0.40712 0.43496 0.45332 0.46757 0.47595 0.47840 0.48145 0.49506 0.50759 0.51717 0.51894 0.52419 0.53091 0.53757 0.54791 0.55571 0.55741 0.56660 0.57629 0.57851 0.58506 0.58623 0.59533 0.60089 0.60450 0.61214 0.61415 0.62117 0.63351 0.63661 0.64026 0.65481 0.66144 0.66710 0.67036 0.67537 0.68047 0.68799 0.69401 0.71130 0.73779 0.75695 0.93756 0.94794 0.96121 0.96978 0.97414 0.97878 0.98651 1.00006 1.00248 1.00794 1.01634 1.02219 1.02741 1.03272 1.03694 1.03707 1.04705 1.04916 1.05297 1.05351 1.06311 1.06583 1.07569 1.08032 1.08756 1.09210 1.09500 1.10139 1.10387 1.10627 1.11150 1.11636 1.12043 1.12143 1.12496 1.13103 1.13790 1.14107 1.14415 1.14954 1.16629 1.18381 1.21188 1.21627 1.23810 1.24164 1.25431 1.26111 1.27053 1.27643 1.28015 1.28900 1.29430 1.29966 1.30164 1.31779 1.32371 1.32832 1.33341 1.33905 1.34815 1.35090 1.36342 1.36600 1.37390 1.38267 1.38792 1.39516 1.40798 1.42125 1.42704 1.43529 1.44440 1.44465 1.45234 1.45477 1.46528 1.47418 1.48575 1.49277 1.49738 1.50766 1.51282 1.53172 1.53699 1.54915 1.55504 1.57102 1.57855 1.58409 1.58529 1.59278 1.61466 1.61729 1.61960 1.62859 1.64723 1.65502 1.66841 1.67783 1.68599 1.69934 1.70460 1.71530 1.72085 1.72503 1.73889 1.74539 1.75052 1.77538 1.78373 1.79810 1.80006 1.81513 1.82485 1.83646 1.84366 1.85644 1.87433 1.90648 2.03636 2.03964 2.04455 2.04686 2.05805 2.06180 2.07239 2.19516 2.19942 2.22449 2.24628 2.25607 2.28020 2.28405 2.30806 2.32330 2.33059 2.34577 2.35221 2.35672 2.36962 2.37305 2.39888 2.40334 2.41335 2.42890 2.44884 2.45976 2.47744 2.48709 2.54116 2.54654 2.55302 2.55979 2.56303 2.57161 2.57941 2.66247 2.66957 2.69705 2.70341 2.71490 2.71857 2.72743 2.72942 2.73844 2.74451 2.75679 2.76270 2.76676 2.77595 2.80658 2.81951 2.82214 2.84325 2.85493 2.86928 2.91992 2.92613 2.94634 3.05908 3.07472 3.07790 3.08431 3.08641 3.08958 3.10022 3.10697 3.11029 3.11320 3.12131 3.12290 3.12442 3.12959 3.13235 3.13857 3.13933 3.14872 3.15490 3.16117 3.16812 3.17393 3.17602 3.17807 3.18488 3.19114 3.19457 3.19844 3.21201 3.21806 3.29308 3.30833 3.31084 3.31532 3.31597 3.32038 3.32467 3.32718 3.34230 3.34413 3.35731 3.36524 3.38092 3.39180 3.40588 3.68285 3.69416 3.69776 3.70726 3.71142 3.72480 3.73126 3.74127 3.74392 3.75027 3.75670 3.76134 3.77034 3.77416 3.80140 3.90338 3.91798 3.92030 3.92515 3.92819 3.93327 3.93639 3.94153 3.94638 3.95495 3.95934 3.96060 3.96633 3.98862 4.00259 4.99270 5.01265 5.02261 5.02651 5.02904 5.03139 5.03718 5.04298 5.04571 5.05777 5.06082 5.06857 5.07887 5.15904 5.18228 5.38959 5.39617 5.41251 5.42598 5.43918 5.44441 5.45280 5.45647 5.46596 5.47537 5.49895 5.50223 5.51884 5.54900 5.57865 5.65908 5.66591 5.66914 5.67168 5.67452 5.68022 5.68144 5.70186 5.70351 5.71306 5.74620 5.75305 5.76163 5.76830 5.77917 49.88154 49.89432 49.90130 49.91164 49.91434 49.92028 49.92748 49.93189 49.93641 49.94840 49.94894 49.95936 49.96460 49.97848 49.99737 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 -0.763305 0.401590 0.416838 -0.774025 0.354929 -0.710341 0.361660 0.404546 0.357820 -0.787870 0.357825 -0.837282 0.440673 -0.741662 0.355794 0.390669 -0.750904 0.389545 0.364113 -0.824330 0.388833 0.459292 -0.749463 0.352306 0.382131 -0.766162 0.419305 0.342341 -0.752268 0.365193 0.375040 -0.759437 0.352675 0.403874 -0.731593 0.385247 0.363601 -0.775928 0.377073 0.401576 -0.792467 0.374791 0.433278 0.429485 0.314993 -0.00000 2.6310 0.1481 1.9809 3.2967 -107.0183 -115.7147 -83.4943 0.7543 -10.0348 0.4991 -4.9425 -13.6389 18.5814 0.7543 -10.0348 0.4991 115.7088 20.3836 2.8123 60.1344 0.1802 60.3693 -79.0303 -8.7931 -8.2665 -2.7089 -2880.8366 -3471.4118 -873.6430 26.5146 -187.6636 81.4341 58.0190 -35.7650 -7.4587 -995.5124 -818.9106 -401.4751 -14.1141 -27.0414 -46.2248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2298438 RMSD=2.774e-09 Dipole=0.8984773,-0.9319471,0.0802587 Quadrupole=-1.052302,-7.2537875,8.3060895,0.7867538,11.1753303,4.7787998 PG=C01 [X(H30O15)] 0 -1.652885516 3.4696794568 1.8469028272 0 1.792278425 2.7756783244 0.5119961181 0 -0.7143202187 -0.7031964931 -1.673126779 0 2.4831254287 -1.3221147404 -2.5627692648 0 3.1478459639 -1.530512297 -3.2303115642 0 2.5393080646 1.3586484794 -2.1137354488 0 2.6762584117 1.5618684645 -1.1675634206 0 2.5347420009 -0.3445529453 -2.4159457094 0 1.6443250979 1.7106920267 -2.295799175 0 2.4876384947 2.0770291294 0.6164205044 0 3.1547011295 2.4346998746 1.2144517681 0 -0.9196700895 0.0504142673 -1.0712144969 0 -1.7952596931 -0.1498872513 -0.6754123872 0 -0.0864390088 2.3341149491 -2.2227032943 0 -0.6170646203 2.6098013507 -2.9797254411 0 -0.5171874897 1.5234314632 -1.8578241997 0 -0.2010110967 -2.0740543415 -2.6689991017 0 0.7520215189 -1.8521020016 -2.7230820853 0 -0.2515501904 -2.7522151132 -1.9663932885 0 0.9378869812 -0.1738126031 0.9585271836 0 0.2767136537 -0.0599998181 0.2365038096 0 1.5144627538 0.6195719122 0.9206573393 0 -3.2081349756 -0.6434961578 0.2948970968 0 -4.061167166 -0.8666100847 -0.096806349 0 -2.8505333375 -1.4762823278 0.6934449552 0 -0.1460650279 -3.7072895336 -0.3718551383 0 0.7517902209 -3.331866778 -0.1892667863 0 -0.0320668694 -4.6653940838 -0.4021116106 0 -2.6162145228 0.9921341615 2.493476567 0 -2.9371938743 0.5131796048 1.7031840089 0 -1.9009284374 0.4176446824 2.8332008559 0 -0.582808543 -0.8362827995 3.0825926498 0 -0.0700138352 -0.9954274553 3.8841142645 0 0.0621855784 -0.5550543292 2.3883763478 0 -1.9613052649 -2.7244156003 1.5142649045 0 -1.3102511569 -3.0894721362 0.8783832841 0 -1.4406849805 -2.1681050312 2.1282735011 0 2.2234145118 -2.4163909061 0.0123643953 0 2.4226283135 -2.1249782033 -0.9001897585 0 1.8258507569 -1.6147783045 0.4213154987 0 0.4665225663 3.7887441469 0.0921148454 0 0.1974615059 3.3628949031 -0.7476844409 0 -1.9704502981 2.5633683585 2.0750884364 0 -0.2798905186 3.6354079665 0.7118082748 0 -1.4420113694 3.8832730904 2.6927020687 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:-1.6529,3.4697,1.8469;1.7923,2.7757,.512;-.7143,-.7032,-1.6731;2.4831,-1.3221,-2.5628;3.1478,-1.5305,-3.2303;2.5393,1.3586,-2.1137;2.6763,1.5619,-1.1676;2.5347,-.3446,-2.4159;1.6443,1.7107,-2.2958;2.4876,2.077,.6164;3.1547,2.4347,1.2145;-.9197,.0504,-1.0712;-1.7953,-.1499,-.6754;-.0864,2.3341,-2.2227;-.6171,2.6098,-2.9797;-.5172,1.5234,-1.8578;-.201,-2.0741,-2.669;.752,-1.8521,-2.7231;-.2515,-2.7522,-1.9664;.9379,-.1738,.9585;.2767,-.06,.2365;1.5145,.6196,.9207;-3.2081,-.6435,.2949;-4.0612,-.8666,-.0968;-2.8505,-1.4763,.6934;-.1461,-3.7073,-.3719;.7518,-3.3319,-.1893;-.0321,-4.6654,-.4021;-2.6162,.9921,2.4935;-2.9372,.5132,1.7032;-1.9009,.4176,2.8332;-.5828,-.8363,3.0826;-.07,-.9954,3.8841;.0622,-.5551,2.3884;-1.9613,-2.7244,1.5143;-1.3103,-3.0895,.8784;-1.4407,-2.1681,2.1283;2.2234,-2.4164,.0124;2.4226,-2.125,-.9002;1.8259,-1.6148,.4213;.4665,3.7887,.0921;.1975,3.3629,-.7477;-1.9705,2.5634,2.0751;-.2799,3.6354,.7118;-1.442,3.8833,2.6927; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF14/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/ CONF14 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 1450.4865175734 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) -0.0482450504 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.759357 0.000000 5.539351 4.812522 0.000000 7.714473 5.169464 3.376119 0.000000 8.592267 5.863933 4.245657 0.964829 0.000000 6.141465 3.075791 3.877040 2.718691 3.156630 0.000000 5.609656 2.252926 4.108788 3.209557 3.747018 0.977392 0.000000 7.089180 4.342803 3.352135 0.989873 1.563838 1.729811 2.283184 0.000000 5.579213 3.006626 3.431878 3.157970 3.693141 0.978814 1.536213 2.243058 0.000000 4.538447 0.991232 4.819151 4.654186 5.314845 2.823560 1.866432 3.880918 3.053916 0.000000 4.958232 1.570320 5.757936 5.369550 5.956415 3.551538 2.581615 4.613933 3.889381 0.964646 0.000000 4.554601 4.157918 0.986101 3.960756 4.868852 3.842246 3.901856 3.727903 3.290927 4.308716 5.244958 0.000000 4.414024 4.779048 1.571628 4.820873 5.733056 4.809671 4.813190 4.670789 4.232984 4.997120 5.895234 0.981548 0.000000 4.506102 3.347109 3.149846 4.481777 5.139185 2.803205 3.056498 3.752758 1.841071 3.840910 4.725372 2.689886 3.388871 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3.557460 3.218645 3.495018 3.379093 3.098293 3.932267 1.775853 2.265556 3.451285 4.274437 2.742944 3.567434 3.492377 3.518500 0.985607 0.000000 4.360406 2.212008 3.666730 4.103988 4.951903 3.286956 2.568727 3.619866 3.398970 1.778711 2.464018 3.196325 3.754167 3.922150 4.870052 3.558725 4.804592 4.468481 4.777323 0.981495 1.569046 0.000000 4.663232 6.061520 3.177388 6.404469 7.322048 6.545471 6.452016 6.357568 5.983333 6.320322 7.127872 2.754060 1.783639 4.994944 5.293462 4.070747 4.458023 5.123648 4.278028 4.224986 3.533843 4.928473 0.000000 5.327404 6.920963 3.703090 7.008297 7.888567 7.251624 7.241335 7.011203 6.635563 7.215300 8.042810 3.414588 2.445979 5.528340 5.679657 4.623124 4.793214 5.570934 4.643710 5.155991 4.424808 5.859319 0.964819 0.000000 5.217985 6.298237 3.280508 6.250969 7.167940 6.705780 6.575647 6.320626 6.268663 6.413114 7.185407 3.028706 2.178692 5.537442 5.930990 4.577309 4.322422 4.979187 3.931597 4.014826 3.463282 4.847414 0.990077 1.569023 0.000000 7.661741 6.824019 3.322769 4.171547 4.874319 5.992421 6.030148 4.761621 6.021759 6.432062 7.150906 3.899732 3.932824 6.318842 6.850435 5.450347 2.819104 3.126747 1.861678 3.928146 3.721769 4.811410 4.382655 4.844908 3.664206 0.000000 7.495964 6.235102 3.355775 3.559514 4.270119 5.375847 5.348765 4.130504 5.537282 5.737461 6.402944 3.874459 4.104728 6.077898 6.705508 5.288507 2.939217 2.934267 2.121525 3.365319 3.333480 4.174622 4.810692 5.408382 4.147181 0.990164 0.000000 8.594448 7.715788 4.216629 4.708731 5.285645 6.769839 6.833721 5.414213 6.859360 7.269566 7.948591 4.845037 4.855239 7.232609 7.740464 6.376206 3.447080 3.730457 2.481009 4.792333 4.659703 5.663244 5.171933 5.545955 4.394819 0.965337 1.561419 0.000000 2.735743 5.151903 4.883844 7.544842 8.505874 6.923882 6.460502 7.240270 6.450247 5.545237 6.084437 4.058586 3.466992 5.517520 6.047263 4.860248 6.471930 6.829874 6.285080 4.043160 3.817060 4.435658 2.803464 3.500341 3.064001 6.032939 6.102258 6.860749 0.000000 3.226607 5.376406 4.221399 7.137683 8.095910 6.728727 6.391540 6.902537 6.198082 5.749390 6.406425 3.461480 2.720550 5.182200 5.631027 4.422422 5.770309 6.228700 5.598329 4.005337 3.578951 4.521163 1.842439 2.531225 2.232721 5.468871 5.654587 6.299973 0.978257 0.000000 3.217021 4.958638 4.792840 7.166811 8.127215 6.713670 6.185952 6.914453 6.367687 5.189142 5.678754 4.042547 3.555788 5.703279 6.343813 5.014301 6.274750 6.562178 5.983691 3.452984 3.422441 3.919629 3.045947 3.860166 3.011190 5.510627 5.498278 6.308500 0.978307 1.536200 0.000000 4.605790 5.029440 4.759399 6.442522 7.365629 6.447260 5.868260 6.339940 6.354078 4.898677 5.306435 4.260730 4.007964 6.200320 6.973404 5.475425 5.895647 6.043138 5.410433 2.695002 3.072721 3.345448 3.834156 4.712587 3.355622 4.512941 4.325986 5.206589 2.797303 3.044166 1.836293 0.000000 5.156830 5.390784 5.602094 6.941725 7.826621 6.951578 6.292950 6.848295 6.960846 5.163274 5.412177 5.135269 4.947797 6.955526 7.772338 6.286054 6.642582 6.713023 6.111276 3.201558 3.781575 3.728387 4.780600 5.638584 4.259446 5.047104 4.767257 5.642856 3.516733 3.905518 2.540362 0.964740 0.000000 4.408304 4.196165 4.137719 5.564456 6.484017 5.483375 4.894839 5.407343 5.438591 3.993809 4.458742 3.646834 3.605699 5.443477 6.268509 4.762982 5.287124 5.318384 4.887736 1.719496 2.218481 2.375512 3.884002 4.824442 3.493621 4.195096 3.851037 4.968964 3.094942 3.256822 2.235582 0.988455 1.564812 0.000000 6.210683 6.733867 3.974892 6.192061 7.073884 7.077381 6.860862 6.428432 6.869304 6.607049 7.271855 3.933114 3.383852 6.562681 7.103295 5.612545 4.584899 5.106680 3.878017 3.901248 3.706820 4.859587 2.715082 3.233638 1.738479 2.796174 3.260660 3.340937 3.898782 3.386749 3.408193 2.815129 3.490354 3.092687 0.000000 6.639119 6.645293 3.543959 5.418006 6.259901 6.599823 6.458570 5.759441 6.468889 6.417579 7.110922 3.716500 3.360160 6.366298 6.917169 5.421684 3.852974 4.330659 3.054070 3.682610 3.479679 4.662382 3.150431 3.668739 2.238091 1.816624 2.334662 2.399365 4.579692 4.038111 4.058335 3.234899 3.867510 3.253757 0.980552 0.000000 5.648789 6.124165 4.138141 6.173967 7.083472 6.802424 6.459448 6.307083 6.643401 5.978176 6.567987 3.928105 3.472691 6.405854 7.042613 5.510832 4.955750 5.333242 4.303664 3.317094 3.312455 4.238205 2.968094 3.675840 2.127210 3.208703 3.395921 3.824069 3.391512 3.099924 2.719347 1.849440 2.517318 2.219956 0.978536 1.558254 0.000000 7.282655 5.233841 3.795550 2.810018 3.486302 4.344078 4.174188 3.207199 4.764009 4.541533 5.083836 4.139837 4.664742 5.735700 6.502579 5.150797 3.631080 3.156911 3.186489 2.752628 3.064712 3.247257 5.720552 6.473771 5.205057 2.725523 1.744829 3.212009 6.418409 6.170343 5.744483 4.449487 4.719046 3.712266 4.456732 3.699976 4.238436 0.000000 7.446914 5.138876 3.529779 1.847274 2.511732 3.690794 3.705220 2.340940 4.155219 4.467796 5.079203 3.991559 4.662841 5.284692 5.998528 4.782308 3.164611 2.487634 2.946429 3.076741 3.187657 3.416549 5.943780 6.653459 5.546775 3.062847 2.180296 3.567537 6.828125 6.516527 6.252702 5.153246 5.511689 4.341776 5.040614 4.245934 4.909036 0.978449 0.000000 6.323418 4.391521 3.416158 3.069597 3.884476 3.971998 3.652234 3.188424 4.298188 3.755725 4.335110 3.540960 4.057235 5.122640 5.948276 4.531299 3.724130 3.331166 3.363110 1.775798 2.202571 2.310547 5.128390 5.956944 4.686342 2.982646 2.115375 3.665535 5.551737 5.371963 4.882296 3.672886 3.996107 2.846552 4.094922 3.495535 3.726947 0.983809 1.537148 0.000000 2.770013 1.720532 4.968702 6.102129 6.820741 3.881698 3.380636 5.258521 3.377522 2.699958 3.212379 4.153309 4.606254 2.789282 3.464141 3.146679 6.514734 6.310784 6.894725 4.083468 3.856126 3.439232 5.760988 6.496768 6.251797 7.535320 7.131876 8.483237 4.805292 4.991007 4.947998 5.606686 6.128248 4.929999 7.094935 7.147377 6.577799 6.449553 6.307387 5.581595 0.000000 3.188584 2.115434 4.268593 5.519792 6.230059 3.371549 3.092641 4.689472 2.686977 2.959585 3.668350 3.510724 4.039282 1.820623 2.492511 2.264235 5.780194 5.604099 6.251514 3.995959 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6.373829 8.373932 9.244347 6.732494 6.103336 7.732229 6.255456 4.797459 5.041166 5.397288 5.266437 5.329041 5.871857 5.208785 8.110343 8.187736 8.194759 5.013105 4.953416 4.746854 5.418515 6.099404 5.891163 8.287800 8.073212 9.200300 3.126840 3.817361 3.498703 4.812946 5.206108 4.696166 6.732008 7.206129 6.077644 7.765650 7.996461 6.787245 3.227149 3.846417 1.550111 2.309957 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:-4.2477,-.2483,-.1876;-1.9838,2.3732,1.2737;1.0994,.0535,-1.6026;3.0267,2.3128,.0032;3.7053,2.9987,-.0025;.5931,3.5237,.0504;.0525,3.215,.8039;2.1566,2.784,.0294;.0914,3.2163,-.7319;-1.2202,2.4076,1.9048;-1.5699,2.7164,2.7491;.137,-.0066,-1.3959;-.1461,-.9018,-1.6821;-1.0161,2.3641,-1.9304;-1.0864,2.5645,-2.8715;-.6306,1.457,-1.8643;2.8511,.2019,-1.8119;2.9915,.9768,-1.2285;3.0987,-.5651,-1.2584;.0307,.0146,1.3625;.0397,.0248,.377;-.4367,.8338,1.6341;-.6045,-2.6137,-1.8839;-.5173,-3.0846,-2.7215;.036,-3.0303,-1.2542;3.2394,-1.8526,.079;3.1297,-1.1599,.7779;4.095,-2.2666,.2475;-2.7524,-2.5368,-.0839;-2.1064,-2.5784,-.8174;-2.1897,-2.5497,.7163;-.8239,-2.4749,1.9414;-.8768,-2.6494,2.8888;-.5519,-1.5295,1.8453;1.0107,-3.5412,.0915;1.8029,-2.9639,.1179;.4403,-3.2328,.8243;2.74,.1862,1.8175;2.9568,.9597,1.2589;1.7604,.1279,1.7482;-3.0749,2.2575,-.0516;-2.4355,2.3048,-.7918;-3.686,-1.058,-.132;-3.4542,1.3525,-.0934;-4.8979,-.3436,.5188; 0.2939184 0.2769498 0.1932553 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= 9.59D-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= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22984377558 -1147.22984378 1 1.143329619523e+03 -5.613387577805e+03 1.872374410687e+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. PT14592.800S Thu Jul 18 14:16:48 2024 -19.12837 -19.12772 -19.12730 -19.12707 -19.12678 -19.12655 -19.11978 -19.11909 -19.11847 -19.11589 -19.11393 -19.11391 -19.11368 -19.11174 -19.11164 -1.02952 -1.02281 -1.02128 -1.01947 -1.01510 -1.01455 -1.01304 -1.00977 -1.00429 -1.00007 -0.99788 -0.99329 -0.99150 -0.99009 -0.98956 -0.54661 -0.54507 -0.54113 -0.53970 -0.53878 -0.53516 -0.53122 -0.52830 -0.52753 -0.52389 -0.52324 -0.52221 -0.52104 -0.52044 -0.51955 -0.44342 -0.43876 -0.43237 -0.43095 -0.41808 -0.41220 -0.40318 -0.40078 -0.39570 -0.39201 -0.38783 -0.38219 -0.37714 -0.37206 -0.36036 -0.32897 -0.32867 -0.32778 -0.32659 -0.32627 -0.32491 -0.32275 -0.32162 -0.32031 -0.31702 -0.31663 -0.31646 -0.31568 -0.31406 -0.31321 -0.00096 0.02894 0.02967 0.04104 0.05725 0.05998 0.06188 0.08101 0.08197 0.09942 0.10105 0.10683 0.10837 0.11127 0.11256 0.11447 0.12739 0.12982 0.13601 0.13843 0.14543 0.15016 0.15325 0.15505 0.15867 0.16591 0.16696 0.17180 0.17805 0.18269 0.18833 0.19818 0.20002 0.20323 0.20628 0.20769 0.21252 0.21510 0.21845 0.21872 0.22077 0.22348 0.23122 0.23760 0.24317 0.24910 0.25251 0.25347 0.25457 0.25796 0.26190 0.26544 0.27064 0.27159 0.27364 0.27571 0.27999 0.28184 0.28275 0.28904 0.29249 0.29374 0.29669 0.29866 0.30112 0.30554 0.30646 0.30764 0.31587 0.31695 0.33096 0.33419 0.34315 0.36339 0.36691 0.37757 0.38972 0.39765 0.40712 0.43496 0.45332 0.46757 0.47595 0.47840 0.48145 0.49506 0.50759 0.51717 0.51894 0.52419 0.53091 0.53757 0.54791 0.55571 0.55741 0.56660 0.57629 0.57851 0.58506 0.58623 0.59533 0.60089 0.60450 0.61214 0.61415 0.62117 0.63351 0.63661 0.64026 0.65481 0.66144 0.66710 0.67036 0.67537 0.68047 0.68799 0.69401 0.71130 0.73779 0.75695 0.93756 0.94794 0.96121 0.96978 0.97414 0.97878 0.98651 1.00006 1.00248 1.00794 1.01634 1.02219 1.02741 1.03272 1.03694 1.03707 1.04705 1.04916 1.05297 1.05351 1.06311 1.06583 1.07569 1.08032 1.08756 1.09210 1.09500 1.10139 1.10387 1.10627 1.11150 1.11636 1.12043 1.12143 1.12496 1.13103 1.13790 1.14107 1.14415 1.14954 1.16629 1.18381 1.21188 1.21627 1.23810 1.24164 1.25431 1.26111 1.27053 1.27643 1.28015 1.28900 1.29430 1.29966 1.30164 1.31779 1.32371 1.32832 1.33341 1.33905 1.34815 1.35090 1.36342 1.36600 1.37390 1.38267 1.38792 1.39516 1.40798 1.42125 1.42704 1.43529 1.44440 1.44465 1.45234 1.45477 1.46528 1.47418 1.48575 1.49277 1.49738 1.50766 1.51282 1.53172 1.53699 1.54915 1.55504 1.57102 1.57855 1.58409 1.58529 1.59278 1.61466 1.61729 1.61960 1.62859 1.64723 1.65502 1.66841 1.67783 1.68599 1.69934 1.70460 1.71530 1.72085 1.72503 1.73889 1.74539 1.75052 1.77538 1.78373 1.79810 1.80006 1.81513 1.82485 1.83646 1.84366 1.85644 1.87433 1.90648 2.03636 2.03964 2.04455 2.04686 2.05805 2.06180 2.07239 2.19516 2.19942 2.22449 2.24628 2.25607 2.28020 2.28405 2.30806 2.32330 2.33059 2.34577 2.35221 2.35672 2.36962 2.37305 2.39888 2.40334 2.41335 2.42890 2.44884 2.45976 2.47744 2.48709 2.54116 2.54654 2.55302 2.55979 2.56303 2.57161 2.57941 2.66247 2.66957 2.69705 2.70341 2.71490 2.71857 2.72743 2.72942 2.73844 2.74451 2.75679 2.76270 2.76676 2.77595 2.80658 2.81951 2.82214 2.84325 2.85493 2.86928 2.91992 2.92613 2.94634 3.05908 3.07472 3.07790 3.08431 3.08641 3.08958 3.10022 3.10697 3.11029 3.11320 3.12131 3.12290 3.12442 3.12959 3.13235 3.13857 3.13933 3.14872 3.15490 3.16117 3.16812 3.17393 3.17602 3.17807 3.18488 3.19114 3.19457 3.19844 3.21201 3.21806 3.29308 3.30833 3.31084 3.31532 3.31597 3.32038 3.32467 3.32718 3.34230 3.34413 3.35731 3.36524 3.38092 3.39180 3.40588 3.68285 3.69416 3.69776 3.70726 3.71142 3.72480 3.73126 3.74127 3.74392 3.75027 3.75670 3.76134 3.77034 3.77416 3.80140 3.90338 3.91798 3.92030 3.92515 3.92819 3.93327 3.93639 3.94153 3.94638 3.95495 3.95934 3.96060 3.96633 3.98862 4.00259 4.99270 5.01265 5.02261 5.02651 5.02904 5.03139 5.03718 5.04298 5.04571 5.05777 5.06082 5.06857 5.07887 5.15904 5.18228 5.38959 5.39617 5.41251 5.42598 5.43918 5.44441 5.45280 5.45647 5.46596 5.47537 5.49895 5.50223 5.51884 5.54900 5.57865 5.65908 5.66591 5.66914 5.67168 5.67452 5.68022 5.68144 5.70186 5.70351 5.71306 5.74620 5.75305 5.76163 5.76830 5.77917 49.88154 49.89432 49.90130 49.91164 49.91434 49.92028 49.92748 49.93189 49.93641 49.94840 49.94894 49.95936 49.96460 49.97848 49.99737 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 -0.763305 0.401590 0.416838 -0.774025 0.354929 -0.710341 0.361660 0.404546 0.357820 -0.787870 0.357825 -0.837282 0.440673 -0.741662 0.355794 0.390669 -0.750904 0.389545 0.364113 -0.824330 0.388833 0.459292 -0.749463 0.352306 0.382131 -0.766162 0.419305 0.342341 -0.752268 0.365193 0.375040 -0.759437 0.352675 0.403874 -0.731593 0.385247 0.363601 -0.775928 0.377073 0.401576 -0.792467 0.374791 0.433278 0.429485 0.314993 -0.00000 2.6310 0.1481 1.9809 3.2967 -107.0183 -115.7147 -83.4943 0.7543 -10.0348 0.4991 -4.9425 -13.6389 18.5814 0.7543 -10.0348 0.4991 115.7088 20.3836 2.8123 60.1344 0.1802 60.3693 -79.0303 -8.7931 -8.2665 -2.7089 -2880.8366 -3471.4118 -873.6430 26.5146 -187.6636 81.4341 58.0190 -35.7650 -7.4587 -995.5124 -818.9106 -401.4751 -14.1141 -27.0414 -46.2248 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2298438 RMSD=2.774e-09 Dipole=0.8984773,-0.9319471,0.0802587 Quadrupole=-1.052302,-7.2537875,8.3060895,0.7867538,11.1753303,4.7787998 PG=C01 [X(H30O15)] 0 -1.652885516 3.4696794568 1.8469028272 0 1.792278425 2.7756783244 0.5119961181 0 -0.7143202187 -0.7031964931 -1.673126779 0 2.4831254287 -1.3221147404 -2.5627692648 0 3.1478459639 -1.530512297 -3.2303115642 0 2.5393080646 1.3586484794 -2.1137354488 0 2.6762584117 1.5618684645 -1.1675634206 0 2.5347420009 -0.3445529453 -2.4159457094 0 1.6443250979 1.7106920267 -2.295799175 0 2.4876384947 2.0770291294 0.6164205044 0 3.1547011295 2.4346998746 1.2144517681 0 -0.9196700895 0.0504142673 -1.0712144969 0 -1.7952596931 -0.1498872513 -0.6754123872 0 -0.0864390088 2.3341149491 -2.2227032943 0 -0.6170646203 2.6098013507 -2.9797254411 0 -0.5171874897 1.5234314632 -1.8578241997 0 -0.2010110967 -2.0740543415 -2.6689991017 0 0.7520215189 -1.8521020016 -2.7230820853 0 -0.2515501904 -2.7522151132 -1.9663932885 0 0.9378869812 -0.1738126031 0.9585271836 0 0.2767136537 -0.0599998181 0.2365038096 0 1.5144627538 0.6195719122 0.9206573393 0 -3.2081349756 -0.6434961578 0.2948970968 0 -4.061167166 -0.8666100847 -0.096806349 0 -2.8505333375 -1.4762823278 0.6934449552 0 -0.1460650279 -3.7072895336 -0.3718551383 0 0.7517902209 -3.331866778 -0.1892667863 0 -0.0320668694 -4.6653940838 -0.4021116106 0 -2.6162145228 0.9921341615 2.493476567 0 -2.9371938743 0.5131796048 1.7031840089 0 -1.9009284374 0.4176446824 2.8332008559 0 -0.582808543 -0.8362827995 3.0825926498 0 -0.0700138352 -0.9954274553 3.8841142645 0 0.0621855784 -0.5550543292 2.3883763478 0 -1.9613052649 -2.7244156003 1.5142649045 0 -1.3102511569 -3.0894721362 0.8783832841 0 -1.4406849805 -2.1681050312 2.1282735011 0 2.2234145118 -2.4163909061 0.0123643953 0 2.4226283135 -2.1249782033 -0.9001897585 0 1.8258507569 -1.6147783045 0.4213154987 0 0.4665225663 3.7887441469 0.0921148454 0 0.1974615059 3.3628949031 -0.7476844409 0 -1.9704502981 2.5633683585 2.0750884364 0 -0.2798905186 3.6354079665 0.7118082748 0 -1.4420113694 3.8832730904 2.6927020687 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:-1.6529,3.4697,1.8469;1.7923,2.7757,.512;-.7143,-.7032,-1.6731;2.4831,-1.3221,-2.5628;3.1478,-1.5305,-3.2303;2.5393,1.3586,-2.1137;2.6763,1.5619,-1.1676;2.5347,-.3446,-2.4159;1.6443,1.7107,-2.2958;2.4876,2.077,.6164;3.1547,2.4347,1.2145;-.9197,.0504,-1.0712;-1.7953,-.1499,-.6754;-.0864,2.3341,-2.2227;-.6171,2.6098,-2.9797;-.5172,1.5234,-1.8578;-.201,-2.0741,-2.669;.752,-1.8521,-2.7231;-.2515,-2.7522,-1.9664;.9379,-.1738,.9585;.2767,-.06,.2365;1.5145,.6196,.9207;-3.2081,-.6435,.2949;-4.0612,-.8666,-.0968;-2.8505,-1.4763,.6934;-.1461,-3.7073,-.3719;.7518,-3.3319,-.1893;-.0321,-4.6654,-.4021;-2.6162,.9921,2.4935;-2.9372,.5132,1.7032;-1.9009,.4176,2.8332;-.5828,-.8363,3.0826;-.07,-.9954,3.8841;.0622,-.5551,2.3884;-1.9613,-2.7244,1.5143;-1.3103,-3.0895,.8784;-1.4407,-2.1681,2.1283;2.2234,-2.4164,.0124;2.4226,-2.125,-.9002;1.8259,-1.6148,.4213;.4665,3.7887,.0921;.1975,3.3629,-.7477;-1.9705,2.5634,2.0751;-.2799,3.6354,.7118;-1.442,3.8833,2.6927; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF14/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/ CONF14 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 1450.4865175734 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) -0.0482450504 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.759357 0.000000 5.539351 4.812522 0.000000 7.714473 5.169464 3.376119 0.000000 8.592267 5.863933 4.245657 0.964829 0.000000 6.141465 3.075791 3.877040 2.718691 3.156630 0.000000 5.609656 2.252926 4.108788 3.209557 3.747018 0.977392 0.000000 7.089180 4.342803 3.352135 0.989873 1.563838 1.729811 2.283184 0.000000 5.579213 3.006626 3.431878 3.157970 3.693141 0.978814 1.536213 2.243058 0.000000 4.538447 0.991232 4.819151 4.654186 5.314845 2.823560 1.866432 3.880918 3.053916 0.000000 4.958232 1.570320 5.757936 5.369550 5.956415 3.551538 2.581615 4.613933 3.889381 0.964646 0.000000 4.554601 4.157918 0.986101 3.960756 4.868852 3.842246 3.901856 3.727903 3.290927 4.308716 5.244958 0.000000 4.414024 4.779048 1.571628 4.820873 5.733056 4.809671 4.813190 4.670789 4.232984 4.997120 5.895234 0.981548 0.000000 4.506102 3.347109 3.149846 4.481777 5.139185 2.803205 3.056498 3.752758 1.841071 3.840910 4.725372 2.689886 3.388871 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2477,-.2483,-.1876;-1.9838,2.3732,1.2737;1.0994,.0535,-1.6026;3.0267,2.3128,.0032;3.7053,2.9987,-.0025;.5931,3.5237,.0504;.0525,3.215,.8039;2.1566,2.784,.0294;.0914,3.2163,-.7319;-1.2202,2.4076,1.9048;-1.5699,2.7164,2.7491;.137,-.0066,-1.3959;-.1461,-.9018,-1.6821;-1.0161,2.3641,-1.9304;-1.0864,2.5645,-2.8715;-.6306,1.457,-1.8643;2.8511,.2019,-1.8119;2.9915,.9768,-1.2285;3.0987,-.5651,-1.2584;.0307,.0146,1.3625;.0397,.0248,.377;-.4367,.8338,1.6341;-.6045,-2.6137,-1.8839;-.5173,-3.0846,-2.7215;.036,-3.0303,-1.2542;3.2394,-1.8526,.079;3.1297,-1.1599,.7779;4.095,-2.2666,.2475;-2.7524,-2.5368,-.0839;-2.1064,-2.5784,-.8174;-2.1897,-2.5497,.7163;-.8239,-2.4749,1.9414;-.8768,-2.6494,2.8888;-.5519,-1.5295,1.8453;1.0107,-3.5412,.0915;1.8029,-2.9639,.1179;.4403,-3.2328,.8243;2.74,.1862,1.8175;2.9568,.9597,1.2589;1.7604,.1279,1.7482;-3.0749,2.2575,-.0516;-2.4355,2.3048,-.7918;-3.686,-1.058,-.132;-3.4542,1.3525,-.0934;-4.8979,-.3436,.5188; 0.2939184 0.2769498 0.1932553 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= 5.66D-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= 939 939 939 939 939 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24181682058 -1147.26874527421 -0.026928453630 -1147.26884719146 -0.000101917251 -1147.26886471647 -0.000017525009 -1147.26887412823 -0.000009411761 -1147.26887421058 -0.000000082355 -1147.26887422343 -0.000000012847 -1147.26887422410 -0.000000000667 -1147.26887422 8 1.143228599033e+03 -5.613681988527e+03 1.872730811452e+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. 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1.59419 1.60599 1.60886 1.61494 1.63070 1.63167 1.64040 1.65275 1.66039 1.67523 1.67815 1.68546 1.70979 1.71108 1.72728 1.73047 1.76182 1.77507 1.78951 1.79130 1.80389 1.84000 1.84346 1.86125 1.88729 1.89093 1.91010 1.91909 1.95108 1.97017 1.97637 2.00369 2.01147 2.03402 2.05550 2.07290 2.08048 2.12839 2.13963 2.15200 2.16315 2.17938 2.18050 2.18990 2.21443 2.21804 2.23417 2.24234 2.25248 2.26102 2.27132 2.28093 2.29215 2.30010 2.31027 2.33196 2.33456 2.35452 2.36818 2.38360 2.43022 2.68488 2.72150 2.72913 2.73346 2.74354 2.75819 2.76040 2.76710 2.78317 2.78879 2.79817 2.80215 2.80989 2.81925 2.83292 2.84642 2.85773 2.86161 2.87623 2.88654 2.92597 2.92600 2.93695 2.97749 2.99201 3.02029 3.03415 3.04993 3.08813 3.13535 3.14237 3.14514 3.14964 3.15945 3.16346 3.16703 3.17340 3.18862 3.19224 3.19885 3.22170 3.23073 3.24012 3.24367 3.25748 3.26057 3.27335 3.27447 3.28983 3.30630 3.30847 3.31784 3.32162 3.32865 3.33073 3.34575 3.35245 3.35699 3.36517 3.37615 3.38377 3.38781 3.39491 3.40326 3.41064 3.42158 3.42634 3.42714 3.43360 3.43989 3.44842 3.45163 3.45459 3.46015 3.46171 3.47266 3.47626 3.48782 3.48958 3.49595 3.50580 3.50795 3.51175 3.51721 3.52414 3.52809 3.53276 3.53348 3.53906 3.54924 3.55474 3.56643 3.57127 3.58412 3.59276 3.60024 3.60249 3.61806 3.62056 3.62329 3.63492 3.63833 3.65645 3.68060 3.70423 3.82417 3.83062 3.83327 3.83699 3.83969 3.85296 3.86917 3.93332 3.93813 3.95488 3.98619 3.99027 3.99495 4.01380 4.01996 4.03568 4.03904 4.04074 4.04998 4.06413 4.07094 4.07871 4.11363 4.12265 4.12548 4.14075 4.14366 4.15309 4.16549 4.16773 4.17897 4.18127 4.18637 4.20090 4.20691 4.21752 4.22337 4.23431 4.24711 4.26261 4.27501 4.28710 4.29621 4.30823 4.32042 4.33536 4.34647 4.35654 4.37048 4.37257 4.37688 4.38100 4.38912 4.40697 4.41076 4.42123 4.42457 4.43500 4.47625 4.49033 4.63777 4.64333 4.64683 4.64926 4.65610 4.66527 4.66941 4.71693 4.73195 4.74168 4.75769 4.76132 4.76762 4.79607 4.81358 4.84628 4.85002 4.85201 4.86200 4.87061 4.87714 4.88010 4.89136 4.89722 4.90682 4.91510 4.91962 4.92198 4.93418 4.94118 5.04206 5.04917 5.05816 5.06965 5.09757 5.11196 5.11364 5.13776 5.14836 5.15812 5.16239 5.17447 5.17771 5.19057 5.19917 5.20591 5.21723 5.21929 5.23342 5.23922 5.24297 5.25051 5.26158 5.26961 5.27324 5.28119 5.28196 5.28624 5.28902 5.29391 5.30155 5.30576 5.30812 5.31522 5.32206 5.33199 5.34740 5.35041 5.36092 5.37217 5.37678 5.38131 5.38624 5.38748 5.39266 5.40090 5.40847 5.41278 5.41512 5.41992 5.42477 5.43193 5.43268 5.44532 5.44623 5.45176 5.45466 5.46135 5.46538 5.47054 5.47320 5.47455 5.47899 5.48059 5.48418 5.49912 5.51114 5.52584 5.53282 5.54353 5.55452 5.55713 5.56661 5.57003 5.57506 5.57953 5.58061 5.58738 5.58795 5.59239 5.59472 5.59536 5.59769 5.60397 5.60575 5.61455 5.62193 5.62547 5.63919 5.64682 5.65217 5.65799 5.66981 5.68903 5.69835 5.70293 5.70904 5.72414 5.73286 5.73856 5.74615 5.76533 5.77163 5.78112 5.78949 5.81797 5.82695 5.83537 5.84803 5.89125 5.89725 5.91296 5.92547 5.92972 5.93663 5.95573 5.96019 5.97539 5.98832 6.01028 6.93849 6.94056 6.95364 6.96090 6.96176 6.97274 6.98138 6.98796 6.99617 6.99962 7.01087 7.01217 7.01455 7.02128 7.02554 7.03698 7.04028 7.05232 7.05779 7.06241 7.07415 7.08321 7.09705 7.09894 7.11312 7.14362 7.14961 7.16017 7.17017 7.21683 14.36843 14.37180 14.37503 14.37712 14.38070 14.38237 14.38971 14.39200 14.39418 14.39531 14.39706 14.40187 14.40594 14.40791 14.40982 14.41664 14.41896 14.42236 14.42680 14.43225 14.43626 14.43723 14.44137 14.44557 14.44886 14.45336 14.46146 14.46351 14.46591 14.46682 14.47548 14.47879 14.48132 14.49007 14.49519 14.49800 14.50419 14.51206 14.51395 14.51753 14.52249 14.52574 14.53270 14.53669 14.56235 14.65038 14.66267 14.66823 14.67248 14.67899 14.67997 14.68320 14.69055 14.69356 14.69808 14.70271 14.70389 14.71286 14.71696 14.74322 15.05506 15.05581 15.05964 15.06355 15.06682 15.06779 15.06963 15.07127 15.07207 15.07425 15.07932 15.08601 15.08983 15.09091 15.09200 50.01540 50.02099 50.02946 50.03136 50.04448 50.05054 50.05301 50.05778 50.06614 50.07210 50.08438 50.09681 50.10067 50.11780 50.16753 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 -0.819169 0.471797 0.470785 -0.768963 0.309839 -0.776920 0.373217 0.468317 0.386822 -0.781420 0.319402 -0.899783 0.454472 -0.766265 0.316361 0.467374 -0.840234 0.420381 0.398345 -0.932680 0.462929 0.479723 -0.768025 0.315122 0.461560 -0.779422 0.483163 0.298154 -0.832660 0.400130 0.402011 -0.778452 0.315257 0.488808 -0.842731 0.436678 0.401916 -0.886551 0.394983 0.474115 -0.910481 0.428438 0.503319 0.481516 0.298822 -0.00000 2.5328 0.1486 1.8530 3.1417 -105.9189 -113.7324 -82.8220 0.6736 -9.7248 0.6364 -5.0945 -12.9080 18.0025 0.6736 -9.7248 0.6364 112.4213 19.7362 2.5552 58.5004 0.5616 58.4962 -76.7315 -8.6070 -8.4383 -2.4799 -2861.1439 -3423.9027 -867.4223 23.5738 -181.2732 78.7412 56.6886 -35.4137 -6.8077 -983.1483 -809.7343 -401.2127 -12.6129 -27.7840 -44.8096 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2688742 RMSD=6.618e-09 Dipole=0.8520431,-0.8933964,0.0606554 Quadrupole=-0.8601968,-7.1022482,7.962445,0.9519876,10.8109104,4.5243468 PG=C01 [X(H30O15)] 0 -1.652885516 3.4696794568 1.8469028272 0 1.792278425 2.7756783244 0.5119961181 0 -0.7143202187 -0.7031964931 -1.673126779 0 2.4831254287 -1.3221147404 -2.5627692648 0 3.1478459639 -1.530512297 -3.2303115642 0 2.5393080646 1.3586484794 -2.1137354488 0 2.6762584117 1.5618684645 -1.1675634206 0 2.5347420009 -0.3445529453 -2.4159457094 0 1.6443250979 1.7106920267 -2.295799175 0 2.4876384947 2.0770291294 0.6164205044 0 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-0.5550543292 2.3883763478 0 -1.9613052649 -2.7244156003 1.5142649045 0 -1.3102511569 -3.0894721362 0.8783832841 0 -1.4406849805 -2.1681050312 2.1282735011 0 2.2234145118 -2.4163909061 0.0123643953 0 2.4226283135 -2.1249782033 -0.9001897585 0 1.8258507569 -1.6147783045 0.4213154987 0 0.4665225663 3.7887441469 0.0921148454 0 0.1974615059 3.3628949031 -0.7476844409 0 -1.9704502981 2.5633683585 2.0750884364 0 -0.2798905186 3.6354079665 0.7118082748 0 -1.4420113694 3.8832730904 2.6927020687