Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF76 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4221,.9571,2.6203;-.5312,1.7387,.2484;-.9466,-.0386,-2.9149;1.8937,-1.8245,2.737;2.1757,-.8951,2.8205;-1.4688,2.6753,1.3469;-2.31,2.2321,1.1702;.9172,-1.7672,2.7286;-1.1025,2.2122,2.1364;-.0673,1.0422,-.2775;-.5333,.2195,-.0393;-.6741,.8973,-2.9133;-.4162,1.0414,-1.9746;-3.5963,.8924,.1212;-3.4259,1.3505,-.7349;-4.5389,.7005,.13;-.8281,-1.3747,2.6676;-1.1886,-1.3715,1.7518;-1.4288,-1.9169,3.1879;-3.0133,2.2338,-2.1554;-2.6364,3.0246,-1.7563;-2.2379,1.7641,-2.5238;2.6119,.6563,-.126;1.6461,.8266,-.1877;2.6742,-.3195,-.0702;2.6086,-2.1194,.1838;2.3212,-2.0865,1.1329;3.5114,-2.4512,.1983;-.32,1.2915,3.3811;-.5895,.3738,3.1868;.6226,1.3061,3.1412;1.4164,-2.376,-2.3476;1.7421,-1.5229,-2.6982;1.7405,-2.3865,-1.4292;-1.8503,-1.1799,.2081;-2.5494,-.4926,.1401;-1.6708,-1.5008,-.7022;-1.1874,-1.8375,-2.3488;-1.6526,-2.5132,-2.8509;-.2319,-2.1062,-2.3422;2.1956,.1964,-3.1392;1.2788,.5086,-3.2046;2.5738,.9406,1.6513;2.4649,.4587,-2.2473;3.1999,1.3756,3.0008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372151/Gau-264928.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372151/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF76/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/ CONF76 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 1 1 1 1 2 2 3 4 4 4 6 6 8 9 10 10 10 11 12 12 14 14 14 15 17 17 17 18 20 20 23 23 23 25 26 26 26 29 29 32 32 32 33 35 35 37 38 38 41 41 5 31 43 45 6 10 12 5 8 27 7 9 17 29 11 13 24 35 13 22 15 16 36 20 18 19 30 35 21 22 24 25 43 26 27 28 34 30 31 33 34 40 41 36 37 38 39 40 42 44 1.8792 1.9056 0.981 0.9618 1.7213 0.9884 0.9748 0.9748 0.9782 1.6807 0.967 0.9858 1.7899 1.7347 0.975 1.7326 1.7292 1.9376 0.9841 1.8299 0.9858 0.962 1.7362 1.7229 0.9842 0.962 1.8395 1.6904 0.9626 0.9785 0.9827 0.9793 1.8002 1.8189 0.9922 0.9619 1.8511 0.976 0.9727 0.9782 0.974 1.6702 1.8319 0.9827 0.9817 1.7488 0.9619 0.9926 0.9707 0.9679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 31 31 43 5 5 8 2 2 7 2 2 2 11 11 13 10 3 3 13 15 15 16 8 8 8 18 18 19 15 15 21 24 24 25 25 25 25 27 27 28 9 9 30 33 33 34 11 11 11 18 18 36 37 37 39 33 33 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 31 43 45 43 45 45 8 27 27 7 9 9 11 13 24 13 24 24 35 13 22 22 16 36 36 18 19 30 19 30 30 21 22 22 25 43 43 27 28 34 28 34 34 30 31 31 34 40 40 18 36 37 36 37 37 39 40 40 42 44 44 91.5794 96.2543 119.5259 114.7806 125.1634 105.8445 103.5102 99.0251 104.7634 96.1908 93.0428 104.7312 103.9036 115.2736 121.6882 98.2051 110.8354 104.4955 164.8983 102.4338 102.4881 87.2218 105.6577 106.016 115.5718 112.9281 117.8302 94.146 106.0488 107.8748 117.6483 99.9662 104.7177 103.8993 103.8164 90.7964 95.8804 96.3849 108.0374 92.1787 105.6037 134.618 113.7933 103.3935 104.6069 103.4487 103.6832 100.8866 109.093 86.1215 88.2491 89.6223 114.8944 137.5724 107.1244 119.5394 108.1809 106.1943 94.8328 95.8189 103.7512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 1 4 6 10 14 17 12 10 23 4 17 1 32 26 14 35 32 1 6 1 4 6 10 14 17 12 10 23 4 17 1 32 26 14 35 32 1 2 5 8 9 13 15 18 22 24 25 27 30 31 33 34 36 37 40 43 2 5 8 9 13 15 18 22 24 25 27 30 31 33 34 36 37 40 43 10 4 17 29 12 20 35 20 23 26 26 29 29 41 32 35 38 38 23 10 4 17 29 12 20 35 20 23 26 26 29 29 41 32 35 38 38 23 1 3 12 10 14 1 6 2 1 1 2 2 2 1 2 2 10 1 2 1 3 12 10 14 1 6 2 1 1 2 2 2 1 2 2 10 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.6799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.8296 174.9728 172.6177 175.714 175.426 173.6435 169.9671 179.6245 174.781 175.6187 175.7033 179.6339 172.8155 177.5519 171.4861 170.5759 176.7184 174.8311 168.2187 182.6641 188.4213 178.7971 188.6307 182.8699 181.5717 180.538 176.9831 174.3714 174.117 188.8222 168.3543 185.7619 167.5013 176.9646 180.3335 174.1927 190.3567 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 31 31 43 43 45 45 5 5 31 31 45 45 5 5 43 43 45 45 5 5 5 27 27 27 5 5 5 8 8 8 7 7 7 9 9 9 2 2 7 7 2 13 24 2 2 11 11 24 24 2 2 11 11 13 13 10 10 10 3 3 13 13 16 16 36 36 15 15 15 16 16 16 8 8 18 18 19 19 8 8 8 19 19 19 30 30 30 24 24 24 43 43 43 25 25 27 27 28 28 33 33 34 34 34 34 40 40 11 11 18 18 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 32 32 35 35 35 35 35 35 4 4 4 4 4 4 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 10 10 10 10 10 10 29 29 29 29 11 11 11 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 20 20 20 20 20 20 20 20 35 35 35 35 35 35 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 32 32 32 32 32 32 38 38 38 38 41 41 41 41 38 38 38 38 38 38 8 27 8 27 8 27 24 25 24 25 24 25 9 30 9 30 9 30 18 19 30 18 19 30 25 28 34 25 28 34 11 13 24 11 13 24 30 31 30 31 35 35 35 3 22 3 22 3 22 25 43 25 43 25 43 18 36 37 15 21 15 21 21 22 21 22 11 18 37 11 18 37 9 31 9 31 9 31 11 36 37 11 36 37 11 36 37 27 28 34 27 28 34 33 40 33 40 33 40 37 39 37 39 42 44 42 44 39 40 39 40 39 40 16.6589 122.0921 -98.1344 7.2988 150.3661 -104.2008 92.798 -10.9655 0.9429 -102.8206 -144.7258 111.5107 -125.4392 -19.3669 -29.5779 76.4944 107.9101 -146.0176 98.2731 -135.1344 -11.6625 -3.1628 123.4297 -113.0984 -17.8343 91.5547 -113.044 88.0857 -162.5253 -7.124 -39.4737 63.7602 -160.1602 65.3074 168.5413 -55.3791 -60.4314 46.5789 35.5227 142.5329 64.2262 -54.4638 -163.4575 -123.8691 -21.5649 -15.6037 86.7005 97.5996 -160.0962 135.5898 39.4325 13.609 -82.5482 -90.9375 172.9052 -139.2452 -24.1463 82.9989 51.391 153.5984 -49.9656 52.2418 122.0728 -131.2026 -113.2398 -6.5151 56.1859 139.2674 -30.9554 174.4233 -102.4952 87.282 126.3421 19.2694 11.7782 -95.2945 -109.811 143.1163 -59.2288 -145.148 24.1235 167.5059 81.5867 -109.1418 42.1221 -43.7972 125.4744 -75.6332 176.0589 59.4846 15.6694 -92.6385 150.7872 21.8653 -82.7385 120.1212 15.5174 -87.1957 168.2005 -103.2472 125.1571 4.5586 -127.0371 -112.254 -8.2522 -1.1892 102.8126 -173.5418 63.4006 109.2561 -13.8015 -87.2238 149.7186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1464.6248355956 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= 9.28D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00116 0.00139 0.00291 0.00311 0.00314 0.00325 0.00354 0.00415 0.00427 0.00483 0.00502 0.00546 0.00574 0.00664 0.00726 0.00929 0.00988 0.01110 0.01194 0.01340 0.01399 0.01507 0.01696 0.01836 0.01891 0.01969 0.02035 0.02319 0.02502 0.02560 0.02773 0.02848 0.02934 0.03019 0.03117 0.03231 0.03299 0.03503 0.03627 0.03883 0.04094 0.04146 0.04224 0.04416 0.04515 0.04854 0.04867 0.04941 0.05110 0.05181 0.05250 0.05280 0.05624 0.05645 0.05708 0.05859 0.05902 0.05960 0.06103 0.06195 0.06271 0.06405 0.06461 0.06547 0.06622 0.06694 0.06833 0.06847 0.07007 0.07106 0.07192 0.07253 0.07367 0.07498 0.07577 0.07706 0.07928 0.08063 0.08098 0.08292 0.08337 0.08591 0.08765 0.09228 0.09599 0.09720 0.09965 0.10250 0.10740 0.12221 0.12676 0.13178 0.15149 0.15958 0.16985 0.23598 0.38218 0.40963 0.44328 0.45041 0.46138 0.47286 0.47839 0.48041 0.48489 0.48648 0.49349 0.49478 0.49800 0.50244 0.50776 0.51024 0.51161 0.51549 0.51615 0.52280 0.53097 0.53822 0.54159 0.54900 0.55058 0.55079 0.55103 0.55126 0.55547 0.57981 0.78036 1.30090 -1.08213793e-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 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 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 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1.95506 1.80805 2.88677 1.79886 1.75581 1.61762 1.84964 1.81733 2.08038 1.99070 2.14845 1.46865 1.86012 1.84645 2.11527 1.90696 1.80999 1.83365 1.82518 1.51434 1.66816 1.67808 2.00206 1.52440 1.85077 2.34026 1.98715 1.82113 1.85347 1.81900 1.81411 1.74581 1.93291 1.60266 1.57885 1.66964 2.02936 2.36626 1.87454 2.13428 1.92005 1.86069 1.66771 1.63877 1.81956 3.17723 2.96000 3.06491 3.00275 3.13053 3.05700 2.98294 3.03278 3.16458 3.05821 3.03539 3.05639 3.15401 3.00414 3.12477 2.91716 2.94393 3.04281 2.98645 2.82851 3.11127 3.23900 3.04941 3.33916 3.08283 3.07640 3.22939 3.13379 3.03907 3.05037 3.22545 3.03010 3.24802 2.96967 3.09179 3.09285 3.00319 3.38547 0.31778 2.22035 -1.76651 0.13605 2.53420 -1.84642 1.55310 -0.26915 0.14032 -1.68193 -2.56371 1.89722 -2.24904 -0.34845 -0.61023 1.29036 1.94661 -2.43598 1.56151 -2.39490 -0.25091 -0.24411 2.08267 -2.05653 -0.29096 1.74177 -1.81524 1.58589 -2.66456 0.06161 -0.72559 0.96422 -2.84351 1.12935 2.81916 -0.98856 -1.17205 0.72536 0.36973 2.26714 1.28452 -0.77778 -2.64281 -2.21126 -0.44279 -0.34836 1.42011 1.62542 -2.88930 2.32172 0.66097 0.13759 -1.52316 -1.62509 2.99736 -2.59364 -0.56373 1.31319 1.18395 -3.12029 -0.61963 1.35932 1.64119 -2.70539 -2.43622 -0.49962 1.22123 2.77065 -0.40547 -2.96084 -1.41142 1.69565 2.28044 0.36686 0.30761 -1.60598 -1.81871 2.55089 -0.87325 -2.44147 0.81693 2.91301 1.34479 -1.68000 0.65653 -0.91170 2.34671 -1.19690 -3.12166 1.14263 0.32556 -1.59920 2.66508 0.32802 -1.50726 1.96129 0.12601 -1.67379 2.77411 -1.72473 2.15304 0.15516 -2.25026 -1.94678 -0.12473 0.01730 1.83935 -2.99479 1.06739 1.70340 -0.51761 -1.42593 2.63625 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.000932 0.000232 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.403109e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 3 4 4 4 6 6 8 9 10 10 10 11 12 12 14 14 14 15 17 17 17 18 20 20 23 23 23 25 26 26 26 29 29 32 32 32 33 35 35 37 38 38 41 41 5 31 43 45 6 10 12 5 8 27 7 9 17 29 11 13 24 35 13 22 15 16 36 20 18 19 30 35 21 22 24 25 43 26 27 28 34 30 31 33 34 40 41 36 37 38 39 40 42 44 1.8534 1.8773 0.9812 0.9651 1.8343 0.9815 0.9794 0.9783 0.9795 1.7316 0.9769 0.9828 1.804 1.8089 0.9813 1.7687 1.7329 1.8437 0.9848 1.8053 0.9874 0.9651 1.8028 1.7571 0.9842 0.9647 1.8333 1.7299 0.9653 0.9839 0.9855 0.9801 1.8634 1.8469 0.99 0.9651 1.8345 0.9787 0.9762 0.9809 0.9778 1.731 1.8473 0.9812 0.9813 1.7894 0.9648 0.9901 0.9763 0.9759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 31 31 43 5 5 8 2 2 7 2 2 2 11 11 13 10 3 3 13 15 15 16 8 8 8 18 18 19 15 15 21 24 24 25 25 25 25 27 27 28 9 9 30 33 33 34 11 11 11 18 18 36 37 37 39 33 33 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 31 43 45 43 45 45 8 27 27 7 9 9 11 13 24 13 24 24 35 13 22 22 16 36 36 18 19 30 19 30 30 21 22 22 25 43 43 27 28 34 28 34 34 30 31 31 34 40 40 18 36 37 36 37 37 39 40 40 42 44 44 81.5101 98.6053 119.9795 119.8592 125.4976 106.3742 104.4005 99.5825 107.5901 90.5252 88.925 105.9271 103.7429 115.8523 123.1799 95.0158 112.0359 103.5883 165.4006 103.0657 100.6099 92.6896 105.9771 104.1199 119.2 114.0654 123.0898 84.1571 106.5759 105.8029 121.1816 109.2507 103.7134 105.0597 104.5743 86.7657 95.5831 96.1324 114.7325 87.3427 106.0415 134.073 113.8655 104.3417 106.1815 104.2191 103.9369 100.0459 110.7512 91.7954 90.4579 95.6565 116.2809 135.5758 107.4044 122.2787 110.0097 106.6125 95.5524 93.8942 104.2533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 1 4 6 10 14 17 12 10 23 4 17 1 32 26 14 35 32 1 6 1 4 6 10 14 17 12 10 23 4 17 1 32 26 14 35 32 2 5 8 9 13 15 18 22 24 25 27 30 31 33 34 36 37 40 43 2 5 8 9 13 15 18 22 24 25 27 30 31 33 34 36 37 40 10 4 17 29 12 20 35 20 23 26 26 29 29 41 32 35 38 38 23 10 4 17 29 12 20 35 20 23 26 26 29 29 41 32 35 38 38 1 3 12 10 14 1 6 2 1 1 2 2 2 1 2 2 10 1 2 1 3 12 10 14 1 6 2 1 1 2 2 2 1 2 2 10 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.0489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.5802 175.5967 172.0355 179.3683 175.1399 170.9215 173.7627 181.3116 175.2243 173.9237 175.1089 180.7269 172.1152 179.05 167.1416 168.6944 174.3438 171.1121 162.054 178.2577 185.5873 174.7172 191.2924 176.6328 176.285 185.0325 179.5489 174.132 174.7854 184.8093 173.6081 186.1146 170.1467 177.141 177.1957 172.0601 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 31 31 43 43 45 45 5 5 31 31 45 45 5 5 43 43 45 45 5 5 5 27 27 27 5 5 5 8 8 8 7 7 7 9 9 9 2 2 7 7 2 13 24 2 2 11 11 24 24 2 2 11 11 13 13 10 10 10 3 3 13 13 16 16 36 36 15 15 15 16 16 16 8 8 18 18 19 19 8 8 8 19 19 19 30 30 30 24 24 24 43 43 43 25 25 27 27 28 28 33 33 34 34 34 34 40 40 11 11 18 18 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 32 32 35 35 35 35 35 4 4 4 4 4 4 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 10 10 10 10 10 10 29 29 29 29 11 11 11 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 20 20 20 20 20 20 20 20 35 35 35 35 35 35 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 32 32 32 32 32 32 38 38 38 38 41 41 41 41 38 38 38 38 38 8 27 8 27 8 27 24 25 24 25 24 25 9 30 9 30 9 30 18 19 30 18 19 30 25 28 34 25 28 34 11 13 24 11 13 24 30 31 30 31 35 35 35 3 22 3 22 3 22 25 43 25 43 25 43 18 36 37 15 21 15 21 21 22 21 22 11 18 37 11 18 37 9 31 9 31 9 31 11 36 37 11 36 37 11 36 37 27 28 34 27 28 34 33 40 33 40 33 40 37 39 37 39 42 44 42 44 39 40 39 40 39 18.2046 127.2196 -101.2191 7.7958 145.1828 -105.8022 88.9909 -15.4154 8.0353 -96.3709 -146.8529 108.7408 -128.8643 -19.9726 -34.9643 73.9275 111.4965 -139.6118 89.481 -137.204 -14.3761 -13.9801 119.335 -117.8371 -16.678 99.8112 -104.0092 90.8619 -152.6488 3.5307 -41.5722 55.2386 -162.9356 64.7098 161.5206 -56.6536 -67.1461 41.5579 21.1935 129.8974 73.6677 -44.5027 -151.358 -126.7163 -25.3794 -19.9798 81.3571 93.1296 -165.5335 133.036 37.8782 7.8933 -87.2646 -93.1 171.7422 -148.68 -32.3683 75.1722 67.8479 -178.7751 -35.4896 77.8874 94.0299 -155.0138 -139.5861 -28.6297 69.986 158.7265 -23.2083 -169.6291 -80.8886 97.1766 130.6626 21.0412 17.6186 -92.0029 -104.2075 146.171 -50.0425 -139.8803 46.7625 166.9013 77.0635 -96.2936 37.6286 -52.2093 134.4336 -68.5815 -178.8608 65.4488 18.6504 -91.6289 152.6807 18.8193 -86.3581 112.3825 7.2051 -95.9032 158.9193 -98.8182 123.3653 8.8958 -128.9207 -111.5424 -7.1468 0.9959 105.3916 -171.6061 61.1497 97.6172 -29.6269 -81.7192 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0506332795 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 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4221,.9571,2.6203;-.5312,1.7387,.2484;-.9466,-.0386,-2.9149;1.8937,-1.8245,2.737;2.1757,-.8951,2.8205;-1.4688,2.6753,1.3469;-2.31,2.2321,1.1702;.9172,-1.7672,2.7286;-1.1025,2.2122,2.1364;-.0673,1.0422,-.2775;-.5333,.2195,-.0393;-.6741,.8973,-2.9134;-.4162,1.0414,-1.9746;-3.5963,.8924,.1213;-3.4259,1.3505,-.7349;-4.5389,.7005,.13;-.8281,-1.3747,2.6676;-1.1886,-1.3715,1.7518;-1.4288,-1.9169,3.1879;-3.0133,2.2338,-2.1554;-2.6364,3.0246,-1.7563;-2.2379,1.7641,-2.5238;2.6119,.6563,-.126;1.6461,.8266,-.1877;2.6742,-.3195,-.0702;2.6086,-2.1194,.1838;2.3212,-2.0865,1.1329;3.5114,-2.4512,.1983;-.32,1.2915,3.3811;-.5895,.3738,3.1868;.6226,1.3061,3.1412;1.4164,-2.376,-2.3476;1.7421,-1.5228,-2.6982;1.7405,-2.3865,-1.4292;-1.8503,-1.1799,.2081;-2.5494,-.4926,.14;-1.6709,-1.5008,-.7022;-1.1874,-1.8375,-2.3488;-1.6526,-2.5132,-2.8509;-.2319,-2.1062,-2.3422;2.1956,.1964,-3.1392;1.2788,.5086,-3.2046;2.5738,.9406,1.6513;2.4649,.4587,-2.2473;3.1999,1.3756,3.0009; 0.000000 3.867678 0.000000 6.555722 3.652071 0.000000 2.833691 4.976920 6.572680 0.000000 1.879205 4.569464 6.586090 0.974770 0.000000 4.439919 1.721334 5.079434 5.786765 5.310491 0.000000 5.110867 2.063281 4.868548 6.048297 5.711746 0.967019 0.000000 3.114158 4.532177 6.189540 0.978238 1.533839 5.228524 5.370077 0.000000 3.772573 2.028555 5.532212 5.062870 4.568333 0.985843 1.546559 4.501686 0.000000 3.821209 0.988425 2.982757 4.598946 4.287374 2.696305 2.922566 4.230630 2.875314 0.000000 4.043748 1.546213 2.916562 4.216169 4.093823 2.971116 2.944490 3.702991 3.004705 0.975011 0.000000 6.341247 3.274908 0.974796 6.777046 6.649155 4.684293 4.597079 6.439222 5.235665 2.708672 2.956269 0.000000 5.401514 2.332647 1.527036 5.978994 5.784567 3.848388 3.859274 5.637954 4.329204 1.732610 2.105890 0.984126 0.000000 6.516893 3.182283 4.135899 6.660573 6.617863 3.034280 2.133000 5.851735 3.467162 3.554565 3.140094 4.212839 3.811532 0.000000 6.753630 3.081712 3.581776 7.101635 7.004395 3.149474 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0.3030365 0.2691901 0.1974744 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= 525 524 525 525 525 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= 8.92D-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 -7.43355480e-03 -8.49562754e-01 2.01126573e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.003431762 -0.001511878 0.002178206 0.000855308 -0.000497190 -0.000383078 -0.000715189 -0.002616858 -0.000147635 0.001104475 -0.002126845 0.001170494 0.000700915 0.003265802 0.000469698 -0.000067669 0.002932615 -0.000128090 -0.003751606 -0.001734977 -0.001750019 -0.002991849 0.000278371 0.000380439 0.000642729 -0.000365813 0.001385924 0.000866417 0.001068991 -0.000469293 -0.001331508 -0.001975542 0.000732642 0.000754624 0.000889807 -0.002661605 0.000652983 0.000549890 0.002000575 0.002260897 0.000841815 0.002845379 -0.000337603 0.000924110 -0.001256796 -0.002944194 -0.000504423 0.000522083 0.002430995 0.001421643 0.001415460 -0.001008298 0.000163703 -0.001765762 -0.001808618 -0.001700869 0.001774062 -0.002606230 -0.000528197 -0.000883071 0.000590151 0.003698601 0.001040351 0.002733547 -0.001677134 -0.001624506 0.001816117 0.000898147 -0.001405648 -0.001951116 0.000836807 -0.000373278 0.000418473 -0.001775775 -0.000391261 -0.002284206 0.000514304 -0.001956699 0.000443879 -0.000291951 0.000275067 0.003022706 -0.001685791 -0.000405523 -0.001206791 0.002140036 0.001650713 -0.000641420 -0.003461063 -0.000578432 0.004133468 -0.000220418 -0.000427258 -0.000059697 -0.002476585 -0.001328803 0.001218092 0.001971321 -0.001320682 0.001656854 -0.000059480 0.003262632 0.001553204 -0.000763693 0.000442820 -0.000784972 0.000780319 -0.000070184 -0.000100074 -0.000139468 -0.000945254 -0.000319052 0.002224836 0.000161348 -0.001781032 -0.001990481 -0.001472070 0.000209275 -0.000465013 -0.000333709 0.001528888 -0.001716751 -0.002448983 -0.004506096 0.001814584 -0.000749149 0.000747310 0.000180474 -0.003064730 0.001778270 0.001253722 0.004860916 0.002509405 0.001636297 0.001772710 0.004860916 0.001725413 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22810528976 -1147.22810577289 -0.000000483134 -1147.22810576885 0.000000004045 -1147.22810578086 -0.000000012014 -1147.22810578095 -0.000000000095 -1147.22810578 5 1.143311901523e+03 -5.627389525297e+03 1.878585175839e+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) PT51603.700S Thu Jul 18 22:49:13 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 -0.757833 0.429614 0.372581 -0.751518 0.365335 -0.790787 0.347200 0.401801 0.433982 -0.782674 0.375652 -0.771511 0.387340 -0.778009 0.417719 0.350824 -0.764837 0.422942 0.336246 -0.698464 0.301974 0.406910 -0.805109 0.410822 0.418462 -0.822570 0.461484 0.326344 -0.711075 0.368793 0.354953 -0.772189 0.393127 0.396704 -0.854164 0.434165 0.438112 -0.810588 0.349793 0.441483 -0.741236 0.376401 0.398683 0.349253 0.343864 -0.00000 -19.13159 -19.12952 -19.12898 -19.12844 -19.12681 -19.12557 -19.12216 -19.11998 -19.11851 -19.11837 -19.11527 -19.11491 -19.11467 -19.11319 -19.11127 -1.03117 -1.02504 -1.02190 -1.02029 -1.01748 -1.01570 -1.01322 -1.00889 -1.00606 -1.00140 -0.99844 -0.99756 -0.99585 -0.99078 -0.98758 -0.54613 -0.54240 -0.54128 -0.53969 -0.53700 -0.53331 -0.53190 -0.53037 -0.52838 -0.52658 -0.52410 -0.52323 -0.52191 -0.52039 -0.51966 -0.44974 -0.43805 -0.43376 -0.42686 -0.41929 -0.40782 -0.40624 -0.40249 -0.39699 -0.39060 -0.38723 -0.38470 -0.37866 -0.37674 -0.36298 -0.33155 -0.32931 -0.32919 -0.32818 -0.32749 -0.32702 -0.32483 -0.32171 -0.32088 -0.32004 -0.31866 -0.31672 -0.31488 -0.31363 -0.31012 -0.00142 0.02510 0.03278 0.04302 0.05622 0.06423 0.06610 0.07751 0.08189 0.09693 0.09786 0.10621 0.10851 0.11412 0.11876 0.12105 0.12137 0.13148 0.13550 0.14131 0.14512 0.14893 0.15795 0.16019 0.16546 0.16730 0.17082 0.17785 0.18042 0.18255 0.18819 0.19092 0.19502 0.19764 0.20576 0.20997 0.21164 0.21233 0.21367 0.22392 0.22729 0.23003 0.23582 0.23933 0.23961 0.24492 0.24822 0.25018 0.25271 0.25784 0.26063 0.26313 0.26564 0.26716 0.27009 0.27396 0.27568 0.28072 0.28231 0.28824 0.28987 0.29278 0.29709 0.29761 0.30228 0.30250 0.30857 0.31131 0.31697 0.33397 0.34352 0.35220 0.35680 0.37051 0.37582 0.39997 0.41008 0.42356 0.42867 0.44789 0.44834 0.45591 0.46372 0.47617 0.49157 0.49817 0.50126 0.50845 0.51369 0.52452 0.53863 0.54026 0.54324 0.54844 0.55428 0.56048 0.57396 0.57529 0.58299 0.58830 0.59564 0.59726 0.60256 0.60938 0.61402 0.61693 0.62617 0.63539 0.64090 0.64881 0.65316 0.66564 0.66916 0.67804 0.68344 0.69616 0.70301 0.72098 0.75242 0.77145 0.92999 0.94942 0.96194 0.96794 0.96905 0.97793 0.98152 0.98760 0.99686 1.00390 1.01027 1.01873 1.02540 1.03258 1.03764 1.04204 1.04359 1.05006 1.05270 1.05422 1.05778 1.06320 1.06865 1.07460 1.07817 1.08336 1.08701 1.09176 1.09346 1.10022 1.10550 1.10823 1.11271 1.11438 1.11973 1.12832 1.13687 1.14535 1.15571 1.15981 1.16961 1.17482 1.17654 1.21177 1.22205 1.23585 1.26084 1.26560 1.28086 1.28570 1.29318 1.30124 1.30823 1.31539 1.31659 1.32494 1.33137 1.34198 1.34822 1.35467 1.36350 1.36539 1.36826 1.38304 1.39189 1.39442 1.40041 1.40566 1.40891 1.42519 1.42869 1.43396 1.44148 1.45693 1.46467 1.46818 1.47246 1.48051 1.49356 1.50965 1.51289 1.52469 1.53431 1.53988 1.55200 1.56070 1.56143 1.56906 1.58258 1.58431 1.60018 1.61054 1.61391 1.62941 1.64128 1.64855 1.65912 1.66412 1.66724 1.67443 1.68983 1.70416 1.70801 1.71906 1.72601 1.72843 1.73954 1.75567 1.75855 1.76633 1.77350 1.78183 1.79682 1.80189 1.80649 1.81816 1.82563 1.83905 1.86611 1.89808 2.02491 2.03971 2.05032 2.05416 2.05830 2.06590 2.16877 2.21214 2.23452 2.24065 2.26196 2.26333 2.27973 2.30393 2.31038 2.31492 2.32720 2.33308 2.34156 2.36648 2.37714 2.38105 2.39085 2.39660 2.40720 2.43299 2.43795 2.45624 2.46733 2.48977 2.54561 2.55912 2.56847 2.57251 2.59034 2.59912 2.66421 2.67780 2.68662 2.70446 2.70692 2.70870 2.71648 2.72509 2.72766 2.75148 2.75356 2.76489 2.77169 2.77219 2.78955 2.79098 2.81621 2.82748 2.83692 2.84710 2.86473 2.86944 2.91414 2.92883 3.07210 3.07490 3.08451 3.08982 3.09133 3.09697 3.09812 3.10634 3.11152 3.11885 3.12078 3.12517 3.13190 3.13400 3.13846 3.13915 3.14566 3.15274 3.15364 3.15825 3.16296 3.17398 3.17673 3.18067 3.18455 3.19081 3.19626 3.21234 3.21765 3.22394 3.29936 3.30273 3.30971 3.31375 3.31944 3.32423 3.32960 3.34247 3.34544 3.35516 3.36198 3.37864 3.38377 3.40624 3.41378 3.68186 3.69897 3.70739 3.70956 3.72010 3.72445 3.72916 3.74042 3.74931 3.76096 3.76928 3.78513 3.80357 3.84106 3.85775 3.91149 3.91520 3.91877 3.92508 3.93199 3.93429 3.94059 3.94669 3.95013 3.95490 3.96301 3.96713 3.98211 3.99161 4.00841 5.00579 5.01156 5.01827 5.02331 5.03215 5.03588 5.03897 5.04476 5.05265 5.05842 5.06700 5.10886 5.18317 5.18833 5.20677 5.35389 5.37205 5.38910 5.40139 5.43301 5.43827 5.44407 5.45043 5.46316 5.46759 5.49031 5.49789 5.51574 5.58043 5.58910 5.66214 5.66530 5.66818 5.67349 5.67616 5.68624 5.69151 5.70756 5.72174 5.73211 5.75163 5.76416 5.78246 5.78929 5.81081 49.88279 49.89141 49.89656 49.91133 49.91340 49.91592 49.92363 49.93081 49.93548 49.94866 49.95175 49.95395 49.96460 49.98386 49.99821 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 -0.754845 0.373695 0.383625 -0.768494 0.377074 -0.820414 0.397682 0.407049 0.423683 -0.756387 0.384531 -0.761068 0.375559 -0.771545 0.430167 0.351916 -0.765049 0.409932 0.347937 -0.743387 0.317640 0.419584 -0.808349 0.416757 0.421549 -0.811772 0.445110 0.333989 -0.731815 0.372701 0.361425 -0.776113 0.385670 0.406331 -0.822848 0.411597 0.432441 -0.796241 0.357631 0.423909 -0.775607 0.385947 0.387469 0.367877 0.353459 -0.00000 3.94764954e-01 -9.40704719e-01 2.20704174e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0034 -2.3910 5.6097 6.1801 -89.3862 -133.6429 -97.5476 -15.7575 14.6585 -3.7190 17.4727 -26.7840 9.3113 -15.7575 14.6585 -3.7190 -18.6584 -43.4572 55.6979 19.1185 -2.1767 -41.5331 6.4511 -37.4695 98.8175 7.3334 -3248.2105 -3502.4930 -1100.5359 -298.8841 192.5040 -226.5681 -125.9092 68.0986 0.3292 -810.0497 -543.0911 -717.3828 93.9346 97.9124 84.2102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2281058 7.524E-9 1.197E-5 20.040095,-1.4061938,-18.6339012,5.3491038,12.0274772,-4.6472477 C01 [X(H30O15)] -1.8018823 -1.4508806 0.7483073 -0.000006761 0.000017428 0.000006253 -0.000017175 0.000014263 0.000011359 -0.000013336 -0.000014067 -0.000007175 0.000016507 0.000006845 0.000011842 -0.000000052 -0.000006221 0.000000158 0.000020041 0.000013275 0.000001547 -0.000015899 -0.000010368 -0.000001011 -0.000016623 0.000006514 -0.000009795 0.000009218 0.000001027 -0.000009557 0.000000794 -0.000015242 0.000038167 0.000041169 0.000002252 -0.000045639 0.000018569 0.000009109 0.000004915 -0.000005136 0.000013591 -0.000017496 0.000002138 0.000005555 0.000025374 0.000013045 -0.000013575 -0.000019008 -0.000005254 0.000004395 -0.000001157 -0.000006247 -0.000008094 0.000013152 0.000005118 -0.000000370 0.000011592 0.000000147 0.000000273 -0.000005168 -0.000019694 0.000015327 0.000008417 0.000011528 0.000005979 -0.000012445 0.000009698 -0.000007306 0.000009778 0.000009734 -0.000008225 -0.000008202 -0.000025977 -0.000001232 -0.000006050 0.000009365 -0.000002098 -0.000001689 -0.000028557 -0.000003306 0.000013306 0.000004520 -0.000012614 -0.000014250 0.000001601 0.000003312 -0.000003521 0.000008285 -0.000001180 0.000001737 0.000005302 -0.000000677 -0.000003186 -0.000003986 0.000003434 -0.000003238 0.000007417 -0.000018279 0.000014503 -0.000005798 0.000019330 -0.000006673 0.000003341 -0.000002264 -0.000009645 -0.000003606 0.000004525 -0.000001534 0.000001468 0.000014552 -0.000003068 -0.000012579 -0.000004413 0.000011321 0.000015657 -0.000000126 -0.000006921 -0.000006162 0.000002944 0.000003745 -0.000024835 0.000006995 0.000003045 0.000009676 -0.000004948 -0.000000904 -0.000016871 -0.000008235 0.000000228 0.000002089 -0.000009177 0.000000821 0.000000483 -0.000005569 0.000008651 0.000007637 -0.000013337 -0.000002578 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4757,.9929,2.5596;-.4282,1.7883,.3504;-.9305,-.072,-2.8145;1.863,-1.7542,2.7484;2.1145,-.8098,2.794;-1.5363,2.6652,1.5199;-2.3048,2.168,1.1786;.8836,-1.7458,2.7502;-1.1658,2.1214,2.2498;-.0084,1.085,-.1904;-.5213,.2795,.0359;-.688,.8766,-2.8393;-.4425,1.0681,-1.9049;-3.5127,1.1544,.1525;-3.4569,1.4886,-.775;-4.4539,1.0941,.3569;-.9055,-1.5204,2.6965;-1.2729,-1.4412,1.7869;-1.5209,-2.0712,3.1949;-3.2012,2.0022,-2.4357;-3.094,2.9612,-2.4593;-2.3137,1.6402,-2.6578;2.6674,.6083,-.2264;1.6988,.7875,-.1997;2.7412,-.3639,-.1273;2.6892,-2.1814,.1971;2.3803,-2.1126,1.1352;3.553,-2.6103,.2316;-.2368,1.1072,3.4249;-.5177,.1905,3.229;.6949,1.1396,3.1351;1.4967,-2.347,-2.3343;1.7805,-1.4741,-2.6803;1.8364,-2.3587,-1.4174;-1.8115,-1.0278,.1957;-2.5176,-.3489,.1387;-1.6865,-1.3976,-.7046;-1.1704,-1.8529,-2.3564;-1.6472,-2.5051,-2.8837;-.221,-2.1338,-2.3493;2.148,.2899,-3.0872;1.2148,.5745,-3.1249;2.6793,.9782,1.5998;2.4298,.5101,-2.1792;3.2396,1.3921,2.9937; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF76 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4757,.9929,2.5596;-.4282,1.7883,.3504;-.9305,-.072,-2.8145;1.863,-1.7542,2.7484;2.1145,-.8098,2.794;-1.5363,2.6652,1.5199;-2.3048,2.168,1.1786;.8836,-1.7458,2.7502;-1.1658,2.1214,2.2498;-.0084,1.085,-.1904;-.5213,.2795,.0359;-.688,.8766,-2.8393;-.4425,1.0681,-1.9049;-3.5127,1.1544,.1525;-3.4569,1.4886,-.775;-4.4539,1.0941,.3569;-.9055,-1.5204,2.6965;-1.2729,-1.4412,1.7869;-1.5209,-2.0712,3.1949;-3.2012,2.0022,-2.4357;-3.094,2.9612,-2.4593;-2.3137,1.6402,-2.6578;2.6674,.6083,-.2264;1.6988,.7875,-.1997;2.7412,-.3639,-.1273;2.6892,-2.1814,.1971;2.3803,-2.1126,1.1352;3.553,-2.6103,.2316;-.2368,1.1072,3.4249;-.5177,.1905,3.229;.6949,1.1396,3.1351;1.4967,-2.347,-2.3343;1.7805,-1.4741,-2.6803;1.8364,-2.3587,-1.4174;-1.8115,-1.0278,.1957;-2.5176,-.3489,.1388;-1.6865,-1.3976,-.7046;-1.1704,-1.8529,-2.3564;-1.6472,-2.5051,-2.8837;-.221,-2.1338,-2.3493;2.148,.2899,-3.0872;1.2148,.5745,-3.1249;2.6793,.9782,1.5998;2.4298,.5101,-2.1792;3.2396,1.3921,2.9937; Optimization 15-agua/ CONF76 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/CONF76/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 1 1 1 1 2 2 3 4 4 4 6 6 8 9 10 10 10 11 12 12 14 14 14 15 17 17 17 18 20 20 23 23 23 25 26 26 26 29 29 32 32 32 33 35 35 37 38 38 41 41 5 31 43 45 6 10 12 5 8 27 7 9 17 29 11 13 24 35 13 22 15 16 36 20 18 19 30 35 21 22 24 25 43 26 27 28 34 30 31 33 34 40 41 36 37 38 39 40 42 44 1.8534 1.8773 0.9812 0.9651 1.8343 0.9815 0.9794 0.9783 0.9795 1.7316 0.9769 0.9828 1.804 1.8089 0.9813 1.7687 1.7329 1.8437 0.9848 1.8053 0.9874 0.9651 1.8028 1.7571 0.9842 0.9647 1.8333 1.7299 0.9653 0.9839 0.9855 0.9801 1.8634 1.8469 0.99 0.9651 1.8345 0.9787 0.9762 0.9809 0.9778 1.731 1.8473 0.9812 0.9813 1.7894 0.9648 0.9901 0.9763 0.9759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 31 31 43 5 5 8 2 2 7 2 2 2 11 11 13 10 3 3 13 15 15 16 8 8 8 18 18 19 15 15 21 24 24 25 25 25 25 27 27 28 9 9 30 33 33 34 11 11 11 18 18 36 37 37 39 33 33 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 11 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 35 35 35 38 38 38 41 41 41 31 43 45 43 45 45 8 27 27 7 9 9 11 13 24 13 24 24 35 13 22 22 16 36 36 18 19 30 19 30 30 21 22 22 25 43 43 27 28 34 28 34 34 30 31 31 34 40 40 18 36 37 36 37 37 39 40 40 42 44 44 81.5101 98.6053 119.9795 119.8592 125.4976 106.3742 104.4005 99.5825 107.5901 90.5252 88.925 105.9271 103.7429 115.8523 123.1799 95.0158 112.0359 103.5883 165.4006 103.0657 100.6099 92.6896 105.9771 104.1199 119.2 114.0654 123.0898 84.1571 106.5759 105.8029 121.1816 109.2507 103.7134 105.0597 104.5743 86.7657 95.5831 96.1324 114.7325 87.3427 106.0415 134.073 113.8655 104.3417 106.1815 104.2191 103.9369 100.0459 110.7512 91.7954 90.4579 95.6565 116.2809 135.5758 107.4044 122.2787 110.0097 106.6125 95.5524 93.8942 104.2533 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 1 4 6 10 14 17 12 10 23 4 17 1 32 26 14 35 32 1 6 1 4 6 10 14 17 12 10 23 4 17 1 32 26 14 35 32 1 2 5 8 9 13 15 18 22 24 25 27 30 31 33 34 36 37 40 43 2 5 8 9 13 15 18 22 24 25 27 30 31 33 34 36 37 40 43 10 4 17 29 12 20 35 20 23 26 26 29 29 41 32 35 38 38 23 10 4 17 29 12 20 35 20 23 26 26 29 29 41 32 35 38 38 23 1 3 12 10 14 1 6 2 1 1 2 2 2 1 2 2 10 1 2 1 3 12 10 14 1 6 2 1 1 2 2 2 1 2 2 10 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.0489 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.5802 175.5967 172.0355 179.3683 175.1399 170.9215 173.7627 181.3116 175.2243 173.9237 175.1089 180.7269 172.1152 179.05 167.1416 168.6944 174.3438 171.1121 162.054 178.2577 185.5873 174.7172 191.2924 176.6328 176.285 185.0325 179.5489 174.132 174.7854 184.8093 173.6081 186.1146 170.1467 177.141 177.1957 172.0601 193.9748 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 31 31 43 43 45 45 5 5 31 31 45 45 5 5 43 43 45 45 5 5 5 27 27 27 5 5 5 8 8 8 7 7 7 9 9 9 2 2 7 7 2 13 24 2 2 11 11 24 24 2 2 11 11 13 13 10 10 10 3 3 13 13 16 16 36 36 15 15 15 16 16 16 8 8 18 18 19 19 8 8 8 19 19 19 30 30 30 24 24 24 43 43 43 25 25 27 27 28 28 33 33 34 34 34 34 40 40 11 11 18 18 36 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 26 26 26 26 26 26 32 32 32 32 32 32 32 32 35 35 35 35 35 35 4 4 4 4 4 4 23 23 23 23 23 23 29 29 29 29 29 29 17 17 17 17 17 17 26 26 26 26 26 26 10 10 10 10 10 10 29 29 29 29 11 11 11 12 12 12 12 12 12 23 23 23 23 23 23 35 35 35 20 20 20 20 20 20 20 20 35 35 35 35 35 35 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 26 26 26 26 26 26 32 32 32 32 32 32 38 38 38 38 41 41 41 41 38 38 38 38 38 38 8 27 8 27 8 27 24 25 24 25 24 25 9 30 9 30 9 30 18 19 30 18 19 30 25 28 34 25 28 34 11 13 24 11 13 24 30 31 30 31 35 35 35 3 22 3 22 3 22 25 43 25 43 25 43 18 36 37 15 21 15 21 21 22 21 22 11 18 37 11 18 37 9 31 9 31 9 31 11 36 37 11 36 37 11 36 37 27 28 34 27 28 34 33 40 33 40 33 40 37 39 37 39 42 44 42 44 39 40 39 40 39 40 18.2046 127.2196 -101.2191 7.7958 145.1828 -105.8022 88.9909 -15.4154 8.0353 -96.3709 -146.8529 108.7408 -128.8643 -19.9726 -34.9643 73.9275 111.4965 -139.6118 89.481 -137.204 -14.3761 -13.9801 119.335 -117.8371 -16.678 99.8112 -104.0092 90.8619 -152.6488 3.5307 -41.5722 55.2386 -162.9356 64.7098 161.5206 -56.6536 -67.1461 41.5579 21.1935 129.8974 73.6677 -44.5027 -151.358 -126.7163 -25.3794 -19.9798 81.3571 93.1296 -165.5335 133.036 37.8782 7.8933 -87.2646 -93.1 171.7422 -148.68 -32.3683 75.1722 67.8479 -178.7751 -35.4896 77.8874 94.0299 -155.0138 -139.5861 -28.6297 69.986 158.7265 -23.2083 -169.6291 -80.8886 97.1766 130.6626 21.0412 17.6186 -92.0029 -104.2075 146.171 -50.0425 -139.8803 46.7625 166.9013 77.0635 -96.2936 37.6286 -52.2093 134.4336 -68.5815 -178.8608 65.4488 18.6504 -91.6289 152.6807 18.8193 -86.3581 112.3825 7.2051 -95.9032 158.9193 -98.8182 123.3653 8.8958 -128.9207 -111.5424 -7.1468 0.9959 105.3916 -171.6061 61.1497 97.6172 -29.6269 -81.7192 151.0367 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00026 0.00042 0.00050 0.00064 0.00065 0.00101 0.00116 0.00117 0.00143 0.00188 0.00198 0.00217 0.00243 0.00297 0.00304 0.00334 0.00353 0.00365 0.00389 0.00419 0.00457 0.00467 0.00488 0.00509 0.00563 0.00589 0.00630 0.00634 0.00655 0.00702 0.00713 0.00724 0.00749 0.00762 0.00815 0.00826 0.00860 0.00881 0.00914 0.00927 0.00973 0.00990 0.01027 0.01040 0.01074 0.01086 0.01102 0.01153 0.01174 0.01191 0.01218 0.01222 0.01253 0.01254 0.01270 0.01346 0.01396 0.01409 0.01455 0.01476 0.01513 0.01532 0.01608 0.01665 0.01768 0.01780 0.01827 0.01921 0.01933 0.02012 0.02091 0.02253 0.02323 0.02521 0.02797 0.03066 0.03566 0.04029 0.04209 0.04382 0.04456 0.04602 0.04749 0.04841 0.05094 0.05139 0.05323 0.05725 0.05841 0.06133 0.06306 0.06608 0.07277 0.08028 0.08740 0.14647 0.22490 0.31983 0.35305 0.36672 0.38761 0.40178 0.41619 0.42557 0.43243 0.43732 0.43993 0.44375 0.44580 0.44856 0.45133 0.45537 0.45754 0.46070 0.46368 0.46663 0.46886 0.47032 0.47420 0.47617 0.48204 0.52637 0.52688 0.52695 0.52732 0.52815 0.52896 0.56844 0.63611 Angle between quadratic step and forces= 78.77 degrees. 1 2 3 0.00120565 0.00000279 0.00000000 0.00000306 0.00000189 0.00000189 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 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 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 3.50246 3.54750 1.85426 1.82373 3.46641 1.85472 1.85086 1.84878 1.85091 3.27229 1.84603 1.85714 3.40914 3.41836 1.85446 3.34231 3.27476 3.48404 1.86104 3.41152 1.86588 1.82371 3.40677 3.32042 1.85986 1.82299 3.46440 3.26913 1.82411 1.85929 1.86224 1.85203 3.52126 3.49017 1.87088 1.82372 3.46662 1.84940 1.84475 1.85370 1.84785 3.27116 3.49080 1.85429 1.85434 3.38148 1.82319 1.87107 1.84491 1.84413 1.42262 1.72099 2.09404 2.09194 2.19035 1.85658 1.82213 1.73804 1.87780 1.57996 1.55203 1.84878 1.81066 2.02200 2.14989 1.65834 1.95540 1.80796 2.88678 1.79884 1.75597 1.61774 1.84965 1.81723 2.08043 1.99082 2.14832 1.46882 1.86010 1.84661 2.11502 1.90678 1.81014 1.83364 1.82517 1.51435 1.66824 1.67783 2.00246 1.52442 1.85077 2.34001 1.98733 1.82111 1.85322 1.81897 1.81404 1.74613 1.93297 1.60213 1.57879 1.66952 2.02949 2.36624 1.87456 2.13417 1.92003 1.86074 1.66770 1.63876 1.81956 3.17735 2.95973 3.06474 3.00259 3.13057 3.05677 2.98314 3.03273 3.16448 3.05824 3.03554 3.05623 3.15428 3.00398 3.12501 2.91717 2.94427 3.04287 2.98647 2.82838 3.11118 3.23911 3.04939 3.33868 3.08282 3.07675 3.22943 3.13372 3.03918 3.05058 3.22553 3.03003 3.24831 2.96962 3.09169 3.09265 3.00302 3.38550 0.31773 2.22040 -1.76661 0.13606 2.53392 -1.84660 1.55318 -0.26905 0.14024 -1.68199 -2.56307 1.89789 -2.24911 -0.34859 -0.61024 1.29028 1.94598 -2.43669 1.56174 -2.39466 -0.25091 -0.24400 2.08279 -2.05665 -0.29109 1.74203 -1.81530 1.58584 -2.66422 0.06162 -0.72557 0.96409 -2.84376 1.12940 2.81907 -0.98879 -1.17192 0.72532 0.36990 2.26714 1.28574 -0.77672 -2.64170 -2.21162 -0.44295 -0.34871 1.41995 1.62542 -2.88910 2.32192 0.66110 0.13776 -1.52305 -1.62490 2.99747 -2.59496 -0.56493 1.31200 1.18417 -3.12021 -0.61941 1.35939 1.64113 -2.70550 -2.43624 -0.49968 1.22149 2.77030 -0.40506 -2.96059 -1.41177 1.69605 2.28049 0.36724 0.30750 -1.60575 -1.81876 2.55117 -0.87341 -2.44137 0.81616 2.91298 1.34501 -1.68064 0.65674 -0.91122 2.34631 -1.19697 -3.12171 1.14230 0.32551 -1.59923 2.66478 0.32846 -1.50723 1.96145 0.12575 -1.67383 2.77367 -1.72470 2.15313 0.15526 -2.25009 -1.94678 -0.12473 0.01738 1.83943 -2.99509 1.06726 1.70374 -0.51709 -1.42627 2.63609 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 -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 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -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 -0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 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 0.00001 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 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00038 -0.00001 0.00001 -0.00193 0.00014 0.00008 0.00002 0.00004 0.00026 0.00005 0.00001 -0.00036 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-1.62487 2.99768 -2.58275 -0.55298 1.32381 1.18311 -3.11954 -0.62050 1.36004 1.64239 -2.70375 -2.43552 -0.49848 1.21999 2.77190 -0.40705 -2.96295 -1.41105 1.69319 2.27990 0.36710 0.30794 -1.60485 -1.81917 2.55122 -0.87160 -2.44100 0.82081 2.91541 1.34601 -1.67536 0.65700 -0.91241 2.34941 -1.19786 -3.12182 1.14351 0.32448 -1.59948 2.66586 0.32759 -1.50724 1.96056 0.12573 -1.67147 2.77688 -1.72503 2.15306 0.15447 -2.25062 -1.94663 -0.12452 0.01675 1.83886 -2.99401 1.06840 1.70200 -0.51878 -1.42513 2.63728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.006430 0.001206 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.841432e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1458.3003029869 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) -0.0501375991 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.734361 0.000000 6.451140 3.705348 0.000000 2.820881 4.852702 6.448218 0.000000 1.853422 4.380236 6.424352 0.978333 0.000000 4.469169 1.834346 5.162044 5.709214 5.198773 0.000000 5.112799 2.086136 4.780326 5.934454 5.568362 0.976875 0.000000 3.173560 4.468709 6.087593 0.979458 1.546964 5.179395 5.287058 0.000000 3.824868 2.064702 5.523950 4.943865 4.432615 0.982756 1.564285 4.405120 0.000000 3.706991 0.981474 3.012428 4.494401 4.123584 2.785119 2.884551 4.178068 2.892848 0.000000 3.982442 1.544001 2.900993 4.144692 3.967540 2.987338 2.837803 3.666488 2.951186 0.981337 0.000000 6.258561 3.327522 0.979431 6.682078 6.513953 4.787609 4.519433 6.370930 5.260859 2.742525 2.941189 0.000000 5.334148 2.367571 1.537941 5.910464 5.669625 3.934093 3.766512 5.598792 4.346825 1.768674 2.096361 0.984818 0.000000 6.456085 3.155219 4.120017 6.640526 6.519288 2.838794 1.881359 5.872517 3.292748 3.521706 3.118897 4.123897 3.696844 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4.970465 3.715456 3.242253 2.972589 3.492308 4.561169 5.169807 5.184192 6.729812 6.597056 6.306875 3.039714 2.171281 3.450438 4.769930 5.043349 4.262027 3.488892 4.211116 3.162050 0.976282 0.000000 0.981233 3.445801 5.798292 3.074335 2.223111 4.541315 5.141406 3.459513 4.063733 3.231129 3.630134 5.572626 4.694335 6.361346 6.599490 7.241616 4.505164 4.637716 5.430058 7.205198 7.330767 6.595151 1.863368 2.058169 2.188145 3.456997 3.139819 3.938633 3.442530 3.673683 2.514179 5.285131 5.014040 4.576998 5.114935 5.559143 5.478605 6.203771 7.138219 5.804520 4.766983 4.962904 0.000000 4.763550 4.024998 3.469044 5.452475 5.155069 5.835944 6.036582 5.637291 5.927991 3.198543 3.697122 3.207885 2.938793 6.416010 6.130503 7.359274 6.246561 5.766050 7.152107 5.831031 6.049724 4.899732 1.969647 2.128357 2.251969 3.599744 4.226832 4.100022 6.234837 6.167583 5.625656 3.009588 2.146982 3.026930 5.098407 5.530648 4.770524 4.310066 5.119541 3.747843 0.975871 1.540970 3.816086 0.000000 0.965077 4.538325 7.298547 3.442988 2.480753 5.157699 5.885280 3.931460 4.526852 4.558783 4.912306 7.050864 6.136701 7.329566 7.684745 8.138265 5.074709 5.463195 5.890493 8.446008 8.503655 7.927198 3.363162 3.596859 3.615568 4.570959 4.058990 4.873045 3.514569 3.951825 2.561145 6.738367 6.522080 5.957760 6.260806 6.657878 6.762111 7.655133 8.579787 7.277072 6.275635 6.496539 1.558238 5.309680 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:-3.1112,-1.0343,-1.6901;.6016,-1.1873,-1.3205;2.453,1.6764,.1289;-3.5778,-.4231,1.024;-3.5173,-.6957,.0863;.8956,-2.9953,-1.4189;1.5208,-2.9435,-.6701;-2.8771,-.9392,1.4734;.0093,-3.1424,-1.0206;.447,-.2833,-.9712;.4389,-.4076,.0021;2.5661,1.4509,-.8174;1.8481,.7961,-.9776;2.7503,-2.4002,.6461;3.3986,-1.7989,.2067;3.2746,-3.0231,1.1642;-1.5007,-1.9209,2.1031;-.6343,-1.4543,2.0865;-1.5369,-2.4046,2.9369;4.4241,-.6075,-.5784;4.6361,-.9086,-1.4706;3.829,.1658,-.7042;-1.577,1.3277,-1.8061;-.8512,.7316,-1.5079;-1.9704,1.6713,-.9768;-2.6589,2.109,.6802;-3.0183,1.2098,.8862;-3.4202,2.7016,.6573;-1.6945,-3.1513,-.413;-1.6301,-2.791,.4946;-2.1654,-2.4578,-.9134;-.2364,3.4696,1.051;.0311,3.5386,.1097;-1.0684,2.9566,1.0224;.8853,-.6913,1.7683;1.6197,-1.2823,1.496;1.2661,.2009,1.9163;1.8235,1.9003,1.8589;2.3151,2.3061,2.5831;1.0608,2.5006,1.6632;.5319,3.3491,-1.6582;1.3035,2.7791,-1.4772;-2.6473,-.1949,-1.8973;-.187,2.722,-1.8639;-3.8204,-1.1205,-2.3389; 0.3030365 0.2691901 0.1974744 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= 8.92D-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 -1147.22810578097 -1147.22810578 1 1.143311934723e+03 -5.627389492113e+03 1.878585109455e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13754 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 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= 6.62D+01 1.52D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.07D+00 1.33D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.18D-02 1.24D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.33D-05 7.32D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.14D-07 1.91D-05. 75 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.31D-10 5.97D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 9.78D-14 2.19D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 2.40D-15 3.68D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 3.38D-15 4.32D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 5.16D-15 6.87D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 7.96D-16 1.92D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 1.73D-15 2.49D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 1.60D-15 2.83D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 9.24D-16 2.77D-09. 1 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 3.45D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 776 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.545 -0.074 171.221 1.250 -0.415 164.208 158.536 -0.418 157.756 2.191 -0.445 153.603 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17963.200S Thu Jul 18 23:08:57 2024 -19.13159 -19.12952 -19.12898 -19.12844 -19.12681 -19.12557 -19.12216 -19.11998 -19.11851 -19.11837 -19.11527 -19.11491 -19.11467 -19.11319 -19.11127 -1.03117 -1.02504 -1.02191 -1.02029 -1.01748 -1.01570 -1.01322 -1.00889 -1.00606 -1.00140 -0.99844 -0.99756 -0.99585 -0.99078 -0.98758 -0.54613 -0.54240 -0.54128 -0.53969 -0.53700 -0.53331 -0.53190 -0.53037 -0.52838 -0.52658 -0.52410 -0.52323 -0.52191 -0.52039 -0.51966 -0.44974 -0.43805 -0.43376 -0.42686 -0.41929 -0.40782 -0.40624 -0.40249 -0.39699 -0.39060 -0.38723 -0.38470 -0.37866 -0.37674 -0.36298 -0.33155 -0.32931 -0.32919 -0.32818 -0.32749 -0.32702 -0.32483 -0.32171 -0.32088 -0.32004 -0.31866 -0.31672 -0.31488 -0.31363 -0.31012 -0.00142 0.02510 0.03278 0.04302 0.05622 0.06423 0.06610 0.07751 0.08189 0.09693 0.09786 0.10621 0.10851 0.11412 0.11876 0.12105 0.12137 0.13148 0.13550 0.14131 0.14512 0.14893 0.15795 0.16019 0.16546 0.16730 0.17082 0.17785 0.18042 0.18255 0.18819 0.19092 0.19502 0.19764 0.20576 0.20997 0.21164 0.21233 0.21366 0.22392 0.22729 0.23003 0.23582 0.23933 0.23961 0.24492 0.24822 0.25018 0.25271 0.25784 0.26063 0.26313 0.26564 0.26716 0.27009 0.27396 0.27568 0.28072 0.28231 0.28824 0.28987 0.29278 0.29709 0.29761 0.30228 0.30250 0.30857 0.31131 0.31697 0.33397 0.34352 0.35220 0.35680 0.37051 0.37582 0.39997 0.41008 0.42356 0.42867 0.44789 0.44834 0.45591 0.46372 0.47617 0.49157 0.49817 0.50126 0.50845 0.51369 0.52452 0.53863 0.54026 0.54324 0.54844 0.55428 0.56048 0.57396 0.57529 0.58299 0.58830 0.59564 0.59726 0.60256 0.60938 0.61402 0.61693 0.62617 0.63539 0.64090 0.64881 0.65316 0.66564 0.66916 0.67804 0.68344 0.69616 0.70301 0.72098 0.75242 0.77145 0.92999 0.94942 0.96194 0.96794 0.96905 0.97793 0.98152 0.98760 0.99686 1.00390 1.01027 1.01873 1.02540 1.03258 1.03764 1.04204 1.04359 1.05006 1.05270 1.05422 1.05778 1.06320 1.06865 1.07460 1.07817 1.08336 1.08701 1.09176 1.09346 1.10022 1.10550 1.10823 1.11271 1.11438 1.11973 1.12832 1.13687 1.14535 1.15571 1.15981 1.16961 1.17482 1.17654 1.21177 1.22205 1.23585 1.26084 1.26560 1.28086 1.28570 1.29318 1.30124 1.30823 1.31539 1.31659 1.32494 1.33137 1.34198 1.34822 1.35467 1.36350 1.36539 1.36826 1.38304 1.39189 1.39442 1.40041 1.40566 1.40891 1.42519 1.42869 1.43396 1.44148 1.45693 1.46467 1.46818 1.47246 1.48051 1.49356 1.50965 1.51289 1.52469 1.53431 1.53988 1.55200 1.56070 1.56143 1.56906 1.58258 1.58431 1.60018 1.61054 1.61391 1.62941 1.64128 1.64855 1.65912 1.66412 1.66724 1.67443 1.68983 1.70416 1.70801 1.71906 1.72601 1.72843 1.73954 1.75567 1.75855 1.76633 1.77350 1.78183 1.79682 1.80189 1.80649 1.81816 1.82563 1.83905 1.86611 1.89808 2.02491 2.03971 2.05032 2.05416 2.05830 2.06590 2.16877 2.21214 2.23452 2.24065 2.26196 2.26333 2.27973 2.30393 2.31038 2.31492 2.32720 2.33308 2.34156 2.36648 2.37714 2.38105 2.39085 2.39660 2.40720 2.43299 2.43795 2.45624 2.46733 2.48977 2.54561 2.55912 2.56847 2.57251 2.59034 2.59912 2.66421 2.67780 2.68662 2.70446 2.70692 2.70870 2.71648 2.72509 2.72766 2.75148 2.75356 2.76489 2.77169 2.77219 2.78955 2.79098 2.81621 2.82748 2.83692 2.84710 2.86473 2.86944 2.91414 2.92883 3.07210 3.07490 3.08451 3.08982 3.09133 3.09697 3.09812 3.10634 3.11152 3.11885 3.12078 3.12517 3.13190 3.13400 3.13846 3.13915 3.14566 3.15274 3.15364 3.15825 3.16296 3.17398 3.17673 3.18067 3.18455 3.19081 3.19626 3.21234 3.21765 3.22394 3.29936 3.30273 3.30971 3.31375 3.31944 3.32423 3.32960 3.34247 3.34544 3.35516 3.36198 3.37864 3.38377 3.40624 3.41378 3.68186 3.69897 3.70739 3.70956 3.72010 3.72445 3.72916 3.74042 3.74931 3.76096 3.76928 3.78513 3.80357 3.84106 3.85775 3.91149 3.91520 3.91877 3.92508 3.93199 3.93429 3.94059 3.94669 3.95013 3.95490 3.96301 3.96713 3.98211 3.99161 4.00841 5.00579 5.01156 5.01827 5.02331 5.03215 5.03588 5.03897 5.04476 5.05265 5.05842 5.06700 5.10886 5.18317 5.18833 5.20677 5.35389 5.37205 5.38910 5.40139 5.43301 5.43827 5.44407 5.45043 5.46316 5.46759 5.49031 5.49789 5.51574 5.58043 5.58910 5.66214 5.66530 5.66818 5.67349 5.67616 5.68624 5.69151 5.70756 5.72174 5.73211 5.75163 5.76416 5.78246 5.78929 5.81081 49.88279 49.89141 49.89656 49.91133 49.91340 49.91592 49.92363 49.93081 49.93548 49.94867 49.95175 49.95395 49.96460 49.98386 49.99821 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 -0.754845 0.373695 0.383625 -0.768494 0.377074 -0.820414 0.397682 0.407049 0.423683 -0.756388 0.384531 -0.761068 0.375559 -0.771546 0.430167 0.351916 -0.765051 0.409933 0.347937 -0.743387 0.317640 0.419584 -0.808349 0.416757 0.421549 -0.811772 0.445110 0.333989 -0.731816 0.372702 0.361425 -0.776113 0.385671 0.406330 -0.822847 0.411596 0.432441 -0.796241 0.357631 0.423909 -0.775608 0.385947 0.387469 0.367878 0.353459 -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 -0.013917 0.015629 0.000951 0.001839 -0.001885 0.010537 -0.007181 -0.006163 0.029957 -0.032673 0.002311 0.015888 0.021190 -0.014701 -0.021783 0.00000 3.94765207e-01 -9.40703456e-01 2.20704286e+00 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF76/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/ CONF76 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 1458.3003029869 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) -0.0501375991 PCM SMD-Coulomb. 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0.3030365 0.2691901 0.1974744 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= 8.92D-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 -1147.22810578100 -1147.22810578 1 1.143311885660e+03 -5.627389478259e+03 1.878585144663e+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. PT230.300S Thu Jul 18 23:09:14 2024 -19.13159 -19.12952 -19.12898 -19.12844 -19.12681 -19.12557 -19.12216 -19.11998 -19.11851 -19.11837 -19.11527 -19.11491 -19.11467 -19.11319 -19.11127 -1.03117 -1.02504 -1.02190 -1.02029 -1.01748 -1.01570 -1.01322 -1.00889 -1.00606 -1.00140 -0.99844 -0.99756 -0.99585 -0.99078 -0.98758 -0.54613 -0.54240 -0.54128 -0.53968 -0.53700 -0.53331 -0.53190 -0.53037 -0.52838 -0.52658 -0.52410 -0.52323 -0.52191 -0.52039 -0.51966 -0.44974 -0.43805 -0.43376 -0.42686 -0.41929 -0.40782 -0.40624 -0.40249 -0.39699 -0.39060 -0.38723 -0.38470 -0.37866 -0.37674 -0.36298 -0.33155 -0.32931 -0.32919 -0.32818 -0.32749 -0.32702 -0.32483 -0.32171 -0.32088 -0.32004 -0.31866 -0.31672 -0.31488 -0.31363 -0.31012 -0.00142 0.02510 0.03278 0.04302 0.05622 0.06423 0.06610 0.07751 0.08189 0.09693 0.09786 0.10621 0.10851 0.11412 0.11876 0.12105 0.12137 0.13148 0.13550 0.14131 0.14512 0.14893 0.15795 0.16019 0.16546 0.16730 0.17082 0.17785 0.18042 0.18255 0.18819 0.19092 0.19502 0.19764 0.20576 0.20997 0.21164 0.21233 0.21367 0.22392 0.22729 0.23003 0.23582 0.23933 0.23961 0.24492 0.24822 0.25018 0.25271 0.25784 0.26063 0.26314 0.26564 0.26716 0.27009 0.27396 0.27568 0.28072 0.28231 0.28824 0.28987 0.29278 0.29709 0.29761 0.30228 0.30250 0.30857 0.31131 0.31697 0.33397 0.34352 0.35220 0.35680 0.37051 0.37582 0.39997 0.41008 0.42356 0.42867 0.44789 0.44834 0.45591 0.46372 0.47617 0.49157 0.49817 0.50126 0.50845 0.51369 0.52452 0.53863 0.54026 0.54324 0.54844 0.55428 0.56048 0.57396 0.57529 0.58299 0.58830 0.59564 0.59726 0.60256 0.60938 0.61402 0.61693 0.62617 0.63539 0.64090 0.64881 0.65316 0.66564 0.66916 0.67804 0.68344 0.69616 0.70301 0.72098 0.75242 0.77145 0.92999 0.94942 0.96194 0.96794 0.96905 0.97793 0.98152 0.98760 0.99686 1.00390 1.01027 1.01873 1.02540 1.03258 1.03764 1.04204 1.04359 1.05006 1.05270 1.05422 1.05778 1.06320 1.06865 1.07460 1.07817 1.08336 1.08701 1.09176 1.09346 1.10022 1.10550 1.10823 1.11271 1.11438 1.11973 1.12832 1.13687 1.14535 1.15571 1.15981 1.16961 1.17482 1.17654 1.21177 1.22205 1.23585 1.26084 1.26560 1.28086 1.28570 1.29318 1.30124 1.30823 1.31539 1.31659 1.32494 1.33137 1.34198 1.34822 1.35467 1.36350 1.36539 1.36826 1.38304 1.39189 1.39442 1.40041 1.40566 1.40891 1.42519 1.42869 1.43396 1.44148 1.45693 1.46467 1.46818 1.47246 1.48051 1.49356 1.50965 1.51289 1.52469 1.53431 1.53988 1.55200 1.56070 1.56143 1.56906 1.58258 1.58431 1.60018 1.61054 1.61392 1.62941 1.64128 1.64855 1.65912 1.66412 1.66724 1.67443 1.68983 1.70416 1.70801 1.71906 1.72601 1.72843 1.73954 1.75567 1.75855 1.76633 1.77350 1.78183 1.79682 1.80189 1.80649 1.81816 1.82563 1.83905 1.86611 1.89808 2.02491 2.03971 2.05032 2.05416 2.05830 2.06590 2.16877 2.21214 2.23452 2.24065 2.26196 2.26333 2.27973 2.30393 2.31038 2.31492 2.32720 2.33308 2.34156 2.36648 2.37714 2.38105 2.39085 2.39660 2.40720 2.43299 2.43795 2.45624 2.46733 2.48977 2.54561 2.55912 2.56847 2.57251 2.59034 2.59912 2.66421 2.67780 2.68662 2.70446 2.70692 2.70870 2.71648 2.72509 2.72766 2.75148 2.75356 2.76489 2.77169 2.77219 2.78955 2.79098 2.81621 2.82748 2.83692 2.84710 2.86473 2.86944 2.91414 2.92883 3.07210 3.07490 3.08451 3.08982 3.09133 3.09697 3.09812 3.10634 3.11152 3.11885 3.12078 3.12517 3.13190 3.13400 3.13846 3.13915 3.14566 3.15274 3.15364 3.15825 3.16296 3.17398 3.17673 3.18067 3.18455 3.19081 3.19626 3.21234 3.21765 3.22394 3.29936 3.30273 3.30971 3.31375 3.31944 3.32423 3.32960 3.34247 3.34544 3.35516 3.36198 3.37864 3.38377 3.40624 3.41378 3.68186 3.69897 3.70739 3.70956 3.72010 3.72445 3.72916 3.74042 3.74931 3.76096 3.76928 3.78513 3.80357 3.84106 3.85775 3.91149 3.91520 3.91877 3.92508 3.93199 3.93429 3.94059 3.94669 3.95013 3.95490 3.96301 3.96713 3.98211 3.99161 4.00841 5.00579 5.01156 5.01827 5.02331 5.03215 5.03588 5.03897 5.04476 5.05265 5.05842 5.06700 5.10886 5.18317 5.18833 5.20677 5.35389 5.37205 5.38910 5.40139 5.43301 5.43827 5.44407 5.45043 5.46316 5.46759 5.49031 5.49789 5.51574 5.58043 5.58910 5.66214 5.66530 5.66818 5.67349 5.67616 5.68624 5.69151 5.70756 5.72174 5.73211 5.75163 5.76416 5.78246 5.78929 5.81081 49.88279 49.89141 49.89656 49.91134 49.91340 49.91592 49.92363 49.93081 49.93548 49.94866 49.95175 49.95395 49.96460 49.98386 49.99821 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 -0.754844 0.373694 0.383625 -0.768495 0.377074 -0.820414 0.397682 0.407049 0.423683 -0.756387 0.384531 -0.761068 0.375559 -0.771545 0.430167 0.351915 -0.765048 0.409932 0.347936 -0.743387 0.317640 0.419584 -0.808350 0.416757 0.421549 -0.811772 0.445110 0.333989 -0.731815 0.372701 0.361425 -0.776113 0.385671 0.406331 -0.822848 0.411597 0.432441 -0.796240 0.357631 0.423909 -0.775607 0.385947 0.387469 0.367877 0.353459 -0.00000 1.0034 -2.3910 5.6097 6.1800 -89.3862 -133.6429 -97.5476 -15.7575 14.6585 -3.7190 17.4727 -26.7840 9.3113 -15.7575 14.6585 -3.7190 -18.6584 -43.4571 55.6978 19.1185 -2.1767 -41.5331 6.4511 -37.4694 98.8175 7.3334 -3248.2112 -3502.4934 -1100.5362 -298.8840 192.5040 -226.5681 -125.9092 68.0985 0.3293 -810.0498 -543.0912 -717.3830 93.9346 97.9124 84.2102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2281058 RMSD=7.404e-09 Dipole=-1.8018821,-1.4508798,0.7483074 Quadrupole=20.0400857,-1.4061955,-18.6338902,5.3491033,12.0274704,-4.647241 PG=C01 [X(H30O15)] 0 2.475688586 0.9929062187 2.5595618408 0 -0.4281591684 1.7882722854 0.3503728455 0 -0.9305269724 -0.071999109 -2.8145314814 0 1.8630154291 -1.7541561305 2.7483800789 0 2.1144996323 -0.8097996821 2.7940122265 0 -1.5363035637 2.665193253 1.51992475 0 -2.3047946152 2.1679654698 1.1786455643 0 0.8835949373 -1.7457760314 2.7501984626 0 -1.1657759114 2.1213672569 2.2498371948 0 -0.008412947 1.0849810526 -0.1904460122 0 -0.5212816268 0.2795154453 0.035856945 0 -0.6879781623 0.8766016906 -2.8392591405 0 -0.4424684912 1.0680537237 -1.9049480887 0 -3.5126986745 1.1543556249 0.1524511341 0 -3.4569269559 1.4886000397 -0.7749596083 0 -4.4539211037 1.094086272 0.3569416549 0 -0.9054983226 -1.5203650401 2.6964694213 0 -1.2728928505 -1.4411780526 1.7868564103 0 -1.5209429044 -2.0712236047 3.1948705505 0 -3.2012403512 2.0022281089 -2.4357336972 0 -3.0940145403 2.9612431315 -2.4593421652 0 -2.3137324771 1.6402203335 -2.6578276763 0 2.6674255666 0.608325303 -0.2264433995 0 1.6987655994 0.7874947937 -0.1997063558 0 2.7412247372 -0.3639001795 -0.1272821274 0 2.6891931731 -2.1813695778 0.1970823734 0 2.3802781216 -2.1125813405 1.1351597545 0 3.5530396482 -2.6102601067 0.2315529181 0 -0.2367714737 1.107245404 3.4248690181 0 -0.5177482547 0.1904791659 3.2289862514 0 0.6948513901 1.1396128952 3.1350529532 0 1.4967491174 -2.3469973295 -2.3342814967 0 1.7805212928 -1.4740721225 -2.6802669923 0 1.8364129174 -2.3586666869 -1.4174045826 0 -1.811462223 -1.027778851 0.1957050332 0 -2.517637041 -0.3488709795 0.1387497478 0 -1.6865211531 -1.3975703673 -0.7045942769 0 -1.1704317265 -1.8528649866 -2.3563566502 0 -1.6472103185 -2.5050903455 -2.8837127177 0 -0.2210360798 -2.13384768 -2.3493027578 0 2.14795269 0.2899406685 -3.087207649 0 1.2148307622 0.5745278106 -3.1248966053 0 2.6793032623 0.9782369799 1.5997998351 0 2.4298050115 0.5100972021 -2.1792350313 0 3.2395941785 1.3921157553 2.9936737945 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4757,.9929,2.5596;-.4282,1.7883,.3504;-.9305,-.072,-2.8145;1.863,-1.7542,2.7484;2.1145,-.8098,2.794;-1.5363,2.6652,1.5199;-2.3048,2.168,1.1786;.8836,-1.7458,2.7502;-1.1658,2.1214,2.2498;-.0084,1.085,-.1904;-.5213,.2795,.0359;-.688,.8766,-2.8393;-.4425,1.0681,-1.9049;-3.5127,1.1544,.1525;-3.4569,1.4886,-.775;-4.4539,1.0941,.3569;-.9055,-1.5204,2.6965;-1.2729,-1.4412,1.7869;-1.5209,-2.0712,3.1949;-3.2012,2.0022,-2.4357;-3.094,2.9612,-2.4593;-2.3137,1.6402,-2.6578;2.6674,.6083,-.2264;1.6988,.7875,-.1997;2.7412,-.3639,-.1273;2.6892,-2.1814,.1971;2.3803,-2.1126,1.1352;3.553,-2.6103,.2316;-.2368,1.1072,3.4249;-.5177,.1905,3.229;.6949,1.1396,3.1351;1.4967,-2.347,-2.3343;1.7805,-1.4741,-2.6803;1.8364,-2.3587,-1.4174;-1.8115,-1.0278,.1957;-2.5176,-.3489,.1388;-1.6865,-1.3976,-.7046;-1.1704,-1.8529,-2.3564;-1.6472,-2.5051,-2.8837;-.221,-2.1338,-2.3493;2.148,.2899,-3.0872;1.2148,.5745,-3.1249;2.6793,.9782,1.5998;2.4298,.5101,-2.1792;3.2396,1.3921,2.9937; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF76/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/ CONF76 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 1458.3003029869 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) -0.0501375991 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.734361 0.000000 6.451140 3.705348 0.000000 2.820881 4.852702 6.448218 0.000000 1.853422 4.380236 6.424352 0.978333 0.000000 4.469169 1.834346 5.162044 5.709214 5.198773 0.000000 5.112799 2.086136 4.780326 5.934454 5.568362 0.976875 0.000000 3.173560 4.468709 6.087593 0.979458 1.546964 5.179395 5.287058 0.000000 3.824868 2.064702 5.523950 4.943865 4.432615 0.982756 1.564285 4.405120 0.000000 3.706991 0.981474 3.012428 4.494401 4.123584 2.785119 2.884551 4.178068 2.892848 0.000000 3.982442 1.544001 2.900993 4.144692 3.967540 2.987338 2.837803 3.666488 2.951186 0.981337 0.000000 6.258561 3.327522 0.979431 6.682078 6.513953 4.787609 4.519433 6.370930 5.260859 2.742525 2.941189 0.000000 5.334148 2.367571 1.537941 5.910464 5.669625 3.934093 3.766512 5.598792 4.346825 1.768674 2.096361 0.984818 0.000000 6.456085 3.155219 4.120017 6.640526 6.519288 2.838794 1.881359 5.872517 3.292748 3.521706 3.118897 4.123897 3.696844 0.000000 6.823538 3.244936 3.602502 7.157596 7.004355 3.215534 2.367598 6.459726 3.846968 3.520911 3.276785 3.507556 3.246643 0.987381 0.000000 7.271950 4.085180 4.881834 7.330426 7.260044 3.511894 2.539126 6.502428 3.930682 4.479091 4.028930 4.944221 4.605277 0.965064 1.559115 0.000000 4.215175 4.084006 5.698203 2.778853 3.103998 4.393298 4.226772 1.804038 3.678239 3.990848 3.235128 6.036311 5.299750 4.519254 5.254948 4.989995 0.000000 4.535824 3.634062 4.812965 3.294906 3.589907 4.123460 3.802717 2.381438 3.594100 3.448204 2.567432 5.207223 4.540404 3.798000 4.462791 4.311747 0.984198 0.000000 5.075980 4.917423 6.360692 3.427982 3.868891 5.023875 4.759234 2.466871 4.312430 4.869265 4.062593 6.767143 6.084926 4.860840 5.672736 5.164822 0.964687 1.562367 0.000000 7.628842 3.936768 3.098717 8.162852 7.969619 4.342669 3.727576 7.591265 5.109979 4.009589 4.032205 2.783227 2.960614 2.741276 1.757089 3.192643 6.634652 5.779778 7.149833 0.000000 7.751473 4.046868 3.742646 8.598111 8.303440 4.283535 3.806194 8.069493 5.157506 4.264878 4.476230 3.206100 3.304878 3.203374 2.266612 3.642400 7.173340 6.381849 7.731132 0.965280 0.000000 7.111872 3.553389 2.206696 7.628506 7.438709 4.371336 3.872612 7.136849 5.063051 3.422099 3.510033 1.805300 2.096624 3.093744 2.207957 3.737312 6.375023 5.507593 6.975486 0.983893 1.547042 0.000000 2.818952 3.362683 4.484005 3.883036 3.382301 4.995182 5.397196 4.193357 4.807774 2.718199 3.216329 4.261163 3.563730 6.215758 6.211558 7.161695 5.083358 4.876469 6.035545 6.423797 6.611827 5.638118 0.000000 2.873911 2.414115 3.806471 3.895919 3.418557 4.116862 4.453543 3.972896 3.998134 1.732929 2.289573 3.559737 2.751626 5.236216 5.234848 6.185419 4.527278 4.212383 5.482878 5.521363 5.727292 4.782221 0.985454 0.000000 3.021682 3.860699 4.559416 3.312627 3.020856 5.494174 5.794662 3.693273 5.204988 3.108658 3.329346 4.544568 3.917460 6.441654 6.501410 7.357331 4.754952 4.575762 5.667250 6.800030 7.109508 5.997729 0.980052 1.554888 0.000000 3.962691 5.049697 5.159616 2.715548 2.992578 6.564595 6.694781 3.157266 6.130916 4.253975 4.048345 5.475020 4.978412 7.042195 7.224149 7.859914 4.427829 4.332827 5.169537 7.689696 8.182209 6.912621 2.821745 3.154765 1.846920 0.000000 3.417905 4.870305 5.543056 1.731620 2.125951 6.189894 6.346249 2.232254 5.634122 4.205649 3.917862 5.843408 5.227484 6.809241 7.119693 7.589112 3.685748 3.771094 4.411762 7.799762 8.284444 7.106617 3.056100 3.264471 2.186762 0.990025 0.000000 4.423021 5.933898 5.985296 3.150161 3.446339 7.442562 7.618572 3.770523 6.980615 5.149450 4.998919 6.290813 5.835984 8.006450 8.182503 8.823226 5.209822 5.203398 5.900603 8.602893 9.081073 7.799623 3.369475 3.894747 2.415355 0.965073 1.561909 0.000000 2.849433 3.154830 6.387647 3.613082 3.098632 2.782948 3.232239 3.138492 1.808920 3.622588 3.500212 6.284591 5.333929 4.630620 5.305977 5.215046 2.807507 3.201733 3.435791 6.628404 6.798903 6.449576 4.692053 4.121419 4.863179 5.458467 4.739093 6.195142 0.000000 3.170597 3.293537 6.063282 3.111370 2.849296 3.175304 3.362720 2.437639 2.259868 3.571004 3.194372 6.109283 5.208943 4.400438 5.133758 4.955664 1.833279 2.304840 2.474442 6.524769 6.831644 6.323123 4.718042 4.126172 4.710921 5.010248 4.252852 5.779279 0.978662 0.000000 1.877257 3.071865 6.285492 3.144523 2.435553 3.148664 3.725978 2.917054 2.282407 3.399487 3.438570 6.137898 5.167226 5.157481 5.713778 5.850627 3.135117 3.514276 3.901640 6.852540 6.997935 6.546728 3.933570 3.500350 4.134129 4.861892 4.173368 5.537247 0.976198 1.542750 0.000000 6.005246 5.292740 3.361239 5.130211 5.389248 7.012586 6.868572 5.156487 6.933215 4.317409 4.072907 3.926783 3.950629 6.598324 6.456175 7.382020 5.635829 5.047297 6.305080 6.402902 7.019129 5.524704 3.814105 3.797665 3.217490 2.803062 3.587840 3.298658 6.935755 6.437929 6.535527 0.000000 5.833099 4.970507 3.055097 5.436493 5.524539 6.765830 6.696675 5.510740 6.775971 3.993526 3.968715 3.412394 3.464853 6.553709 6.311774 7.395157 6.010502 5.411064 6.765611 6.079672 6.594083 5.144146 3.338297 3.357760 2.945024 3.099209 3.914701 3.593249 6.928590 6.555307 6.467455 0.980934 0.000000 5.240036 5.044842 3.851853 4.209501 4.495815 6.726239 6.661792 4.318844 6.521695 4.094816 3.825009 4.342946 4.144082 6.589292 6.575230 7.391760 5.014458 4.558164 5.712052 6.740352 7.327768 5.895206 3.303333 3.376399 2.542085 1.834458 2.621437 2.393568 6.305415 5.799066 5.853716 0.977840 1.542872 0.000000 5.296286 3.141273 3.278885 4.532721 4.712949 3.932851 3.379694 3.782101 3.814904 2.804256 1.843675 3.754982 3.267935 2.767271 3.159416 3.392771 2.705039 1.729948 3.188757 4.246987 4.960495 3.938673 4.787012 3.971557 4.612159 4.646146 4.430582 5.593158 4.179172 3.515486 4.429330 4.368688 4.623066 4.204804 0.000000 5.709115 2.996345 3.364141 5.289150 5.359064 3.457635 2.731511 4.509921 3.519417 2.908695 2.095445 3.703778 3.238935 1.802783 2.256863 2.424650 3.242425 2.336403 3.646885 3.552878 4.247252 3.437864 5.285307 4.379946 5.265608 5.520193 5.300291 6.478859 4.256901 3.720217 4.638265 5.120907 5.261853 5.041691 0.981245 0.000000 5.804574 3.584135 2.603940 4.964816 5.199373 4.634339 4.079449 4.319993 4.624150 3.040305 2.172250 3.275018 3.011282 3.252964 3.386631 3.872172 3.491749 2.525929 3.960688 4.104857 4.905042 3.665609 4.817582 4.060737 4.583306 4.535883 4.520486 5.458936 5.042652 4.400112 5.181807 3.700068 3.991180 3.720601 0.981272 1.581693 0.000000 6.749730 4.597307 1.854444 5.938845 6.197182 5.964249 5.472668 5.505216 6.083713 3.830456 3.269729 2.813529 3.043923 4.563300 4.346753 5.179557 5.070680 4.164877 5.566566 4.358007 5.185211 3.687773 5.032210 4.455888 4.742030 4.639469 4.986550 5.438943 6.561749 5.983085 6.526085 2.712657 2.992746 3.190389 2.757663 3.209753 1.789402 0.000000 7.672256 5.511657 2.537391 6.678777 7.018620 6.792360 6.226767 6.222740 6.927425 4.777861 4.188751 3.515387 3.895734 5.107826 4.865334 5.597637 5.714740 4.804814 6.095355 4.788697 5.670462 4.204626 5.947312 5.407454 5.607225 5.329211 5.703162 6.062882 7.405168 6.775461 7.415838 3.195520 3.585210 3.782477 3.419392 3.813424 2.444730 0.964790 0.000000 6.414504 4.765939 2.229582 5.520309 5.801855 6.303304 5.940881 5.232181 6.336519 3.881589 3.406385 3.085595 3.240163 5.282622 5.106043 5.971652 5.128808 4.323657 5.694869 5.098648 5.850305 4.326448 4.513231 4.103735 4.104276 3.867269 4.348421 4.596894 6.621631 6.050441 6.452329 1.731024 2.133324 2.269818 3.198423 3.827652 2.322674 0.990128 1.567606 0.000000 5.699787 4.549539 3.111654 6.189798 5.983251 6.359343 6.446041 6.310155 6.543620 3.697733 4.108339 2.906571 2.951860 6.579177 6.180449 7.489563 6.786140 6.201246 7.648555 5.654221 5.916781 4.681267 2.924926 2.964286 3.088792 4.145706 4.863586 4.625971 6.982982 6.856396 6.445927 2.818582 1.847254 3.146493 5.309507 5.708118 4.819515 4.017143 4.717719 3.468625 0.000000 5.837625 4.031140 2.262053 6.351243 6.144855 5.789127 5.783362 6.325367 6.078467 3.219920 3.618215 1.947696 2.116243 5.781587 5.308771 6.672922 6.540082 5.863204 7.377257 4.692010 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7.298547 3.442988 2.480753 5.157699 5.885280 3.931460 4.526852 4.558783 4.912306 7.050864 6.136701 7.329566 7.684745 8.138265 5.074709 5.463195 5.890493 8.446008 8.503655 7.927198 3.363162 3.596859 3.615568 4.570959 4.058990 4.873045 3.514569 3.951825 2.561145 6.738367 6.522080 5.957760 6.260806 6.657878 6.762111 7.655133 8.579787 7.277072 6.275635 6.496539 1.558238 5.309680 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:-3.1112,-1.0343,-1.6901;.6016,-1.1873,-1.3205;2.453,1.6764,.1289;-3.5778,-.4231,1.024;-3.5173,-.6957,.0863;.8956,-2.9953,-1.4189;1.5208,-2.9435,-.6701;-2.8771,-.9392,1.4734;.0093,-3.1424,-1.0206;.447,-.2833,-.9712;.4389,-.4076,.0021;2.5661,1.4509,-.8174;1.8481,.7961,-.9776;2.7503,-2.4002,.6461;3.3986,-1.7989,.2067;3.2746,-3.0231,1.1642;-1.5007,-1.9209,2.1031;-.6343,-1.4543,2.0865;-1.5369,-2.4046,2.9369;4.4241,-.6075,-.5784;4.6361,-.9086,-1.4706;3.829,.1658,-.7042;-1.577,1.3277,-1.8061;-.8512,.7316,-1.5079;-1.9704,1.6713,-.9768;-2.6589,2.109,.6802;-3.0183,1.2098,.8862;-3.4202,2.7016,.6573;-1.6945,-3.1513,-.413;-1.6301,-2.791,.4946;-2.1654,-2.4578,-.9134;-.2364,3.4696,1.051;.0311,3.5386,.1097;-1.0684,2.9566,1.0224;.8853,-.6913,1.7683;1.6197,-1.2823,1.496;1.2661,.2009,1.9163;1.8235,1.9003,1.8589;2.3151,2.3061,2.5831;1.0608,2.5006,1.6632;.5319,3.3491,-1.6582;1.3035,2.7791,-1.4772;-2.6473,-.1949,-1.8973;-.187,2.722,-1.8639;-3.8204,-1.1205,-2.3389; 0.3030365 0.2691901 0.1974744 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= 8.92D-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 -1147.22810578101 -1147.22810578 1 1.143311885660e+03 -5.627389478259e+03 1.878585144663e+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. PT18366.200S Thu Jul 18 23:29:47 2024 -19.13159 -19.12952 -19.12898 -19.12844 -19.12681 -19.12557 -19.12216 -19.11998 -19.11851 -19.11837 -19.11527 -19.11491 -19.11467 -19.11319 -19.11127 -1.03117 -1.02504 -1.02190 -1.02029 -1.01748 -1.01570 -1.01322 -1.00889 -1.00606 -1.00140 -0.99844 -0.99756 -0.99585 -0.99078 -0.98758 -0.54613 -0.54240 -0.54128 -0.53968 -0.53700 -0.53331 -0.53190 -0.53037 -0.52838 -0.52658 -0.52410 -0.52323 -0.52191 -0.52039 -0.51966 -0.44974 -0.43805 -0.43376 -0.42686 -0.41929 -0.40782 -0.40624 -0.40249 -0.39699 -0.39060 -0.38723 -0.38470 -0.37866 -0.37674 -0.36298 -0.33155 -0.32931 -0.32919 -0.32818 -0.32749 -0.32702 -0.32483 -0.32171 -0.32088 -0.32004 -0.31866 -0.31672 -0.31488 -0.31363 -0.31012 -0.00142 0.02510 0.03278 0.04302 0.05622 0.06423 0.06610 0.07751 0.08189 0.09693 0.09786 0.10621 0.10851 0.11412 0.11876 0.12105 0.12137 0.13148 0.13550 0.14131 0.14512 0.14893 0.15795 0.16019 0.16546 0.16730 0.17082 0.17785 0.18042 0.18255 0.18819 0.19092 0.19502 0.19764 0.20576 0.20997 0.21164 0.21233 0.21367 0.22392 0.22729 0.23003 0.23582 0.23933 0.23961 0.24492 0.24822 0.25018 0.25271 0.25784 0.26063 0.26314 0.26564 0.26716 0.27009 0.27396 0.27568 0.28072 0.28231 0.28824 0.28987 0.29278 0.29709 0.29761 0.30228 0.30250 0.30857 0.31131 0.31697 0.33397 0.34352 0.35220 0.35680 0.37051 0.37582 0.39997 0.41008 0.42356 0.42867 0.44789 0.44834 0.45591 0.46372 0.47617 0.49157 0.49817 0.50126 0.50845 0.51369 0.52452 0.53863 0.54026 0.54324 0.54844 0.55428 0.56048 0.57396 0.57529 0.58299 0.58830 0.59564 0.59726 0.60256 0.60938 0.61402 0.61693 0.62617 0.63539 0.64090 0.64881 0.65316 0.66564 0.66916 0.67804 0.68344 0.69616 0.70301 0.72098 0.75242 0.77145 0.92999 0.94942 0.96194 0.96794 0.96905 0.97793 0.98152 0.98760 0.99686 1.00390 1.01027 1.01873 1.02540 1.03258 1.03764 1.04204 1.04359 1.05006 1.05270 1.05422 1.05778 1.06320 1.06865 1.07460 1.07817 1.08336 1.08701 1.09176 1.09346 1.10022 1.10550 1.10823 1.11271 1.11438 1.11973 1.12832 1.13687 1.14535 1.15571 1.15981 1.16961 1.17482 1.17654 1.21177 1.22205 1.23585 1.26084 1.26560 1.28086 1.28570 1.29318 1.30124 1.30823 1.31539 1.31659 1.32494 1.33137 1.34198 1.34822 1.35467 1.36350 1.36539 1.36826 1.38304 1.39189 1.39442 1.40041 1.40566 1.40891 1.42519 1.42869 1.43396 1.44148 1.45693 1.46467 1.46818 1.47246 1.48051 1.49356 1.50965 1.51289 1.52469 1.53431 1.53988 1.55200 1.56070 1.56143 1.56906 1.58258 1.58431 1.60018 1.61054 1.61392 1.62941 1.64128 1.64855 1.65912 1.66412 1.66724 1.67443 1.68983 1.70416 1.70801 1.71906 1.72601 1.72843 1.73954 1.75567 1.75855 1.76633 1.77350 1.78183 1.79682 1.80189 1.80649 1.81816 1.82563 1.83905 1.86611 1.89808 2.02491 2.03971 2.05032 2.05416 2.05830 2.06590 2.16877 2.21214 2.23452 2.24065 2.26196 2.26333 2.27973 2.30393 2.31038 2.31492 2.32720 2.33308 2.34156 2.36648 2.37714 2.38105 2.39085 2.39660 2.40720 2.43299 2.43795 2.45624 2.46733 2.48977 2.54561 2.55912 2.56847 2.57251 2.59034 2.59912 2.66421 2.67780 2.68662 2.70446 2.70692 2.70870 2.71648 2.72509 2.72766 2.75148 2.75356 2.76489 2.77169 2.77219 2.78955 2.79098 2.81621 2.82748 2.83692 2.84710 2.86473 2.86944 2.91414 2.92883 3.07210 3.07490 3.08451 3.08982 3.09133 3.09697 3.09812 3.10634 3.11152 3.11885 3.12078 3.12517 3.13190 3.13400 3.13846 3.13915 3.14566 3.15274 3.15364 3.15825 3.16296 3.17398 3.17673 3.18067 3.18455 3.19081 3.19626 3.21234 3.21765 3.22394 3.29936 3.30273 3.30971 3.31375 3.31944 3.32423 3.32960 3.34247 3.34544 3.35516 3.36198 3.37864 3.38377 3.40624 3.41378 3.68186 3.69897 3.70739 3.70956 3.72010 3.72445 3.72916 3.74042 3.74931 3.76096 3.76928 3.78513 3.80357 3.84106 3.85775 3.91149 3.91520 3.91877 3.92508 3.93199 3.93429 3.94059 3.94669 3.95013 3.95490 3.96301 3.96713 3.98211 3.99161 4.00841 5.00579 5.01156 5.01827 5.02331 5.03215 5.03588 5.03897 5.04476 5.05265 5.05842 5.06700 5.10886 5.18317 5.18833 5.20677 5.35389 5.37205 5.38910 5.40139 5.43301 5.43827 5.44407 5.45043 5.46316 5.46759 5.49031 5.49789 5.51574 5.58043 5.58910 5.66214 5.66530 5.66818 5.67349 5.67616 5.68624 5.69151 5.70756 5.72174 5.73211 5.75163 5.76416 5.78246 5.78929 5.81081 49.88279 49.89141 49.89656 49.91134 49.91340 49.91592 49.92363 49.93081 49.93548 49.94866 49.95175 49.95395 49.96460 49.98386 49.99821 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 -0.754844 0.373694 0.383625 -0.768495 0.377074 -0.820414 0.397682 0.407049 0.423683 -0.756387 0.384531 -0.761068 0.375559 -0.771545 0.430167 0.351915 -0.765048 0.409932 0.347936 -0.743387 0.317640 0.419584 -0.808350 0.416757 0.421549 -0.811772 0.445110 0.333989 -0.731815 0.372701 0.361425 -0.776113 0.385671 0.406331 -0.822848 0.411597 0.432441 -0.796240 0.357631 0.423909 -0.775607 0.385947 0.387469 0.367877 0.353459 -0.00000 1.0034 -2.3910 5.6097 6.1800 -89.3862 -133.6429 -97.5476 -15.7575 14.6585 -3.7190 17.4727 -26.7840 9.3113 -15.7575 14.6585 -3.7190 -18.6584 -43.4571 55.6978 19.1185 -2.1767 -41.5331 6.4511 -37.4694 98.8175 7.3334 -3248.2112 -3502.4934 -1100.5362 -298.8840 192.5040 -226.5681 -125.9092 68.0985 0.3293 -810.0498 -543.0912 -717.3830 93.9346 97.9124 84.2102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2281058 RMSD=7.404e-09 Dipole=-1.8018821,-1.4508798,0.7483074 Quadrupole=20.0400857,-1.4061955,-18.6338902,5.3491033,12.0274704,-4.647241 PG=C01 [X(H30O15)] 0 2.475688586 0.9929062187 2.5595618408 0 -0.4281591684 1.7882722854 0.3503728455 0 -0.9305269724 -0.071999109 -2.8145314814 0 1.8630154291 -1.7541561305 2.7483800789 0 2.1144996323 -0.8097996821 2.7940122265 0 -1.5363035637 2.665193253 1.51992475 0 -2.3047946152 2.1679654698 1.1786455643 0 0.8835949373 -1.7457760314 2.7501984626 0 -1.1657759114 2.1213672569 2.2498371948 0 -0.008412947 1.0849810526 -0.1904460122 0 -0.5212816268 0.2795154453 0.035856945 0 -0.6879781623 0.8766016906 -2.8392591405 0 -0.4424684912 1.0680537237 -1.9049480887 0 -3.5126986745 1.1543556249 0.1524511341 0 -3.4569269559 1.4886000397 -0.7749596083 0 -4.4539211037 1.094086272 0.3569416549 0 -0.9054983226 -1.5203650401 2.6964694213 0 -1.2728928505 -1.4411780526 1.7868564103 0 -1.5209429044 -2.0712236047 3.1948705505 0 -3.2012403512 2.0022281089 -2.4357336972 0 -3.0940145403 2.9612431315 -2.4593421652 0 -2.3137324771 1.6402203335 -2.6578276763 0 2.6674255666 0.608325303 -0.2264433995 0 1.6987655994 0.7874947937 -0.1997063558 0 2.7412247372 -0.3639001795 -0.1272821274 0 2.6891931731 -2.1813695778 0.1970823734 0 2.3802781216 -2.1125813405 1.1351597545 0 3.5530396482 -2.6102601067 0.2315529181 0 -0.2367714737 1.107245404 3.4248690181 0 -0.5177482547 0.1904791659 3.2289862514 0 0.6948513901 1.1396128952 3.1350529532 0 1.4967491174 -2.3469973295 -2.3342814967 0 1.7805212928 -1.4740721225 -2.6802669923 0 1.8364129174 -2.3586666869 -1.4174045826 0 -1.811462223 -1.027778851 0.1957050332 0 -2.517637041 -0.3488709795 0.1387497478 0 -1.6865211531 -1.3975703673 -0.7045942769 0 -1.1704317265 -1.8528649866 -2.3563566502 0 -1.6472103185 -2.5050903455 -2.8837127177 0 -0.2210360798 -2.13384768 -2.3493027578 0 2.14795269 0.2899406685 -3.087207649 0 1.2148307622 0.5745278106 -3.1248966053 0 2.6793032623 0.9782369799 1.5997998351 0 2.4298050115 0.5100972021 -2.1792350313 0 3.2395941785 1.3921157553 2.9936737945 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4757,.9929,2.5596;-.4282,1.7883,.3504;-.9305,-.072,-2.8145;1.863,-1.7542,2.7484;2.1145,-.8098,2.794;-1.5363,2.6652,1.5199;-2.3048,2.168,1.1786;.8836,-1.7458,2.7502;-1.1658,2.1214,2.2498;-.0084,1.085,-.1904;-.5213,.2795,.0359;-.688,.8766,-2.8393;-.4425,1.0681,-1.9049;-3.5127,1.1544,.1525;-3.4569,1.4886,-.775;-4.4539,1.0941,.3569;-.9055,-1.5204,2.6965;-1.2729,-1.4412,1.7869;-1.5209,-2.0712,3.1949;-3.2012,2.0022,-2.4357;-3.094,2.9612,-2.4593;-2.3137,1.6402,-2.6578;2.6674,.6083,-.2264;1.6988,.7875,-.1997;2.7412,-.3639,-.1273;2.6892,-2.1814,.1971;2.3803,-2.1126,1.1352;3.553,-2.6103,.2316;-.2368,1.1072,3.4249;-.5177,.1905,3.229;.6949,1.1396,3.1351;1.4967,-2.347,-2.3343;1.7805,-1.4741,-2.6803;1.8364,-2.3587,-1.4174;-1.8115,-1.0278,.1957;-2.5176,-.3489,.1388;-1.6865,-1.3976,-.7046;-1.1704,-1.8529,-2.3564;-1.6472,-2.5051,-2.8837;-.221,-2.1338,-2.3493;2.148,.2899,-3.0872;1.2148,.5745,-3.1249;2.6793,.9782,1.5998;2.4298,.5101,-2.1792;3.2396,1.3921,2.9937; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF76/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/ CONF76 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 1458.3003029869 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) -0.0501375991 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.734361 0.000000 6.451140 3.705348 0.000000 2.820881 4.852702 6.448218 0.000000 1.853422 4.380236 6.424352 0.978333 0.000000 4.469169 1.834346 5.162044 5.709214 5.198773 0.000000 5.112799 2.086136 4.780326 5.934454 5.568362 0.976875 0.000000 3.173560 4.468709 6.087593 0.979458 1.546964 5.179395 5.287058 0.000000 3.824868 2.064702 5.523950 4.943865 4.432615 0.982756 1.564285 4.405120 0.000000 3.706991 0.981474 3.012428 4.494401 4.123584 2.785119 2.884551 4.178068 2.892848 0.000000 3.982442 1.544001 2.900993 4.144692 3.967540 2.987338 2.837803 3.666488 2.951186 0.981337 0.000000 6.258561 3.327522 0.979431 6.682078 6.513953 4.787609 4.519433 6.370930 5.260859 2.742525 2.941189 0.000000 5.334148 2.367571 1.537941 5.910464 5.669625 3.934093 3.766512 5.598792 4.346825 1.768674 2.096361 0.984818 0.000000 6.456085 3.155219 4.120017 6.640526 6.519288 2.838794 1.881359 5.872517 3.292748 3.521706 3.118897 4.123897 3.696844 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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:-3.1112,-1.0343,-1.6901;.6016,-1.1873,-1.3205;2.453,1.6764,.1289;-3.5778,-.4231,1.024;-3.5173,-.6957,.0863;.8956,-2.9953,-1.4189;1.5208,-2.9435,-.6701;-2.8771,-.9392,1.4734;.0093,-3.1424,-1.0206;.447,-.2833,-.9712;.4389,-.4076,.0021;2.5661,1.4509,-.8174;1.8481,.7961,-.9776;2.7503,-2.4002,.6461;3.3986,-1.7989,.2067;3.2746,-3.0231,1.1642;-1.5007,-1.9209,2.1031;-.6343,-1.4543,2.0865;-1.5369,-2.4046,2.9369;4.4241,-.6075,-.5784;4.6361,-.9086,-1.4706;3.829,.1658,-.7042;-1.577,1.3277,-1.8061;-.8512,.7316,-1.5079;-1.9704,1.6713,-.9768;-2.6589,2.109,.6802;-3.0183,1.2098,.8862;-3.4202,2.7016,.6573;-1.6945,-3.1513,-.413;-1.6301,-2.791,.4946;-2.1654,-2.4578,-.9134;-.2364,3.4696,1.051;.0311,3.5386,.1097;-1.0684,2.9566,1.0224;.8853,-.6913,1.7683;1.6197,-1.2823,1.496;1.2661,.2009,1.9163;1.8235,1.9003,1.8589;2.3151,2.3061,2.5831;1.0608,2.5006,1.6632;.5319,3.3491,-1.6582;1.3035,2.7791,-1.4772;-2.6473,-.1949,-1.8973;-.187,2.722,-1.8639;-3.8204,-1.1205,-2.3389; 0.3030365 0.2691901 0.1974744 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= 5.36D-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= 945 939 945 945 945 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23982513868 -1147.26849331742 -0.028668178739 -1147.26861134709 -0.000118029674 -1147.26863338312 -0.000022036033 -1147.26864462504 -0.000011241918 -1147.26864471213 -0.000000087084 -1147.26864473623 -0.000000024102 -1147.26864473655 -0.000000000323 -1147.26864473673 -0.000000000176 -1147.26864474 9 1.143205887944e+03 -5.627796896899e+03 1.879058022064e+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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6.02232 6.94459 6.95860 6.96955 6.97513 6.98509 6.98647 6.99376 6.99763 7.00222 7.00681 7.00819 7.01539 7.02110 7.02759 7.03155 7.03489 7.04102 7.04194 7.05057 7.06758 7.08226 7.08668 7.09092 7.09652 7.11724 7.12363 7.13243 7.14091 7.16045 7.18947 14.36853 14.37022 14.37503 14.37682 14.37976 14.38140 14.38308 14.38714 14.38986 14.39487 14.39724 14.39881 14.40027 14.40257 14.40383 14.40686 14.40858 14.41336 14.41474 14.41572 14.41759 14.42215 14.42440 14.42652 14.43249 14.43919 14.44508 14.45397 14.45567 14.46117 14.46460 14.47013 14.47097 14.47818 14.48119 14.48573 14.48696 14.49440 14.50797 14.51168 14.51786 14.54695 14.55405 14.57176 14.62688 14.67056 14.67374 14.67629 14.67862 14.68139 14.68805 14.68857 14.69736 14.70373 14.71010 14.72603 14.75103 14.76296 14.80480 14.82741 15.05759 15.06169 15.06648 15.06657 15.06763 15.06995 15.07532 15.08340 15.08428 15.08666 15.08796 15.08925 15.09249 15.09446 15.09823 50.02088 50.02586 50.02925 50.03116 50.03388 50.04820 50.05055 50.06356 50.06660 50.07856 50.08615 50.09264 50.10544 50.13203 50.14232 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 -0.721625 0.401508 0.390126 -0.880591 0.426670 -0.930141 0.430427 0.451716 0.467752 -0.840507 0.454262 -0.866151 0.469033 -0.765026 0.484110 0.310668 -0.756037 0.442975 0.305390 -0.798613 0.296935 0.493159 -0.986922 0.559541 0.461312 -0.817984 0.508246 0.286906 -0.785848 0.412527 0.376409 -0.854092 0.421164 0.430841 -0.893525 0.447427 0.437216 -0.785718 0.314546 0.484800 -0.782362 0.387263 0.423668 0.378408 0.310139 -0.00000 1.0129 -2.2763 5.4472 5.9899 -88.2547 -131.1825 -96.3565 -15.2468 14.3250 -3.5326 17.0099 -25.9180 8.9080 -15.2468 14.3250 -3.5326 -17.0301 -40.2749 53.7190 18.7420 -2.1183 -39.8699 5.7442 -36.6988 95.3336 7.1824 -3206.9887 -3445.3413 -1093.4634 -293.5766 189.0633 -217.5704 -123.0541 66.6365 0.9154 -805.4237 -539.4793 -703.8440 92.2237 95.4672 82.7247 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF76 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2686447 RMSD=3.252e-09 Dipole=-1.7511779,-1.4114965,0.7033785 Quadrupole=19.4592667,-1.4314059,-18.0278608,5.1679882,11.7202046,-4.4096984 PG=C01 [X(H30O15)] 0 2.475688586 0.9929062187 2.5595618408 0 -0.4281591684 1.7882722854 0.3503728455 0 -0.9305269724 -0.071999109 -2.8145314814 0 1.8630154291 -1.7541561305 2.7483800789 0 2.1144996323 -0.8097996821 2.7940122265 0 -1.5363035637 2.665193253 1.51992475 0 -2.3047946152 2.1679654698 1.1786455643 0 0.8835949373 -1.7457760314 2.7501984626 0 -1.1657759114 2.1213672569 2.2498371948 0 -0.008412947 1.0849810526 -0.1904460122 0 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