Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua/ CONF233 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:.2675,1.4279,.254;-.6181,1.7384,3.6666;2.0596,-2.981,-2.981;2.477,1.3512,-1.263;2.8172,.5215,-.876;1.2386,.328,-3.4908;.2747,.4203,-3.3632;2.0439,1.0575,-2.0959;1.4278,-.5971,-3.2475;-1.392,1.3269,4.0985;-1.0337,.9178,4.8921;1.798,-2.2132,-2.4638;.9872,-2.4803,-1.973;-.3507,-2.7568,-.9332;-1.2227,-2.4144,-1.274;-.4945,-3.6815,-.7082;-3.356,-.2422,.382;-4.2814,-.2245,.6444;-2.8418,-.4709,1.2013;-2.1128,1.8833,-.938;-1.2333,1.816,-.505;-2.6487,1.2194,-.4629;-2.6189,-1.7432,-1.8163;-2.2798,-1.0223,-2.3832;-2.9484,-1.2768,-1.0208;-1.52,.4655,-3.1099;-2.0065,.8171,-3.8623;-1.7511,1.0549,-2.3437;.7531,2.4522,2.7565;1.6313,2.0093,2.7931;.9302,3.394,2.8459;-1.9128,-.8797,2.5189;-1.7689,-.0837,3.073;-1.0405,-1.0512,2.1128;.5219,-1.1623,1.1581;.2002,-1.7451,.4392;.4175,-.2499,.8081;3.1452,-1.2019,-.2148;2.8003,-1.6312,-1.0194;2.3874,-1.224,.3909;3.1193,1.137,2.5391;2.8084,.2434,2.3561;.4345,1.9115,1.0881;3.391,1.4668,1.6754;1.0922,1.4959,-.2882; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372143/Gau-77609.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372143/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF233/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/ CONF233 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 5 6 6 6 7 9 10 10 12 12 13 14 14 15 17 17 17 17 19 20 20 20 23 23 24 26 26 29 29 29 30 32 32 34 35 35 38 38 41 41 21 37 43 45 10 29 12 5 8 45 38 7 8 9 26 12 11 33 13 39 14 15 16 23 18 19 22 25 32 21 22 28 24 25 26 27 28 30 31 43 41 33 34 35 36 37 39 40 42 44 1.726 1.7733 0.9785 0.9893 0.9772 1.7939 0.962 0.9766 0.9837 1.6996 1.8748 0.9767 1.7682 0.975 1.813 1.8339 0.962 1.7842 0.9847 1.8519 1.7169 0.9969 0.9625 1.6413 0.962 0.9939 1.8304 1.7901 1.6633 0.9826 0.9766 1.6713 0.9778 0.9792 1.8218 0.9625 0.9938 0.9842 0.9625 1.7825 1.7435 0.9805 0.9774 1.8344 0.9798 0.9828 0.9751 0.9704 0.9636 0.9636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 37 37 43 5 5 8 7 7 8 2 2 11 3 3 3 9 9 13 13 13 15 18 18 18 19 19 22 21 21 22 15 15 24 7 7 7 24 24 27 2 2 2 30 30 31 19 19 33 34 34 36 5 5 39 30 30 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 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 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 37 43 45 43 45 45 8 45 45 8 9 9 11 33 33 9 13 39 13 39 39 15 16 16 19 22 25 22 25 25 22 28 28 24 25 25 24 27 28 27 28 28 30 31 43 31 43 43 33 34 34 36 37 37 39 40 40 42 44 44 115.0694 114.339 117.9303 100.7628 99.5453 106.9114 103.6054 97.4078 98.7596 107.9023 104.3868 96.0969 104.3966 104.2531 102.5094 121.905 105.9773 121.5314 106.609 99.5358 98.1762 114.7901 114.3726 106.2122 106.0875 118.8748 116.3179 111.3628 113.2783 90.6745 103.3128 98.2254 101.0107 101.4184 102.2794 103.6818 116.6257 113.5911 110.6521 113.5367 94.5769 105.5777 118.9593 118.8677 102.5659 105.82 93.3162 114.6268 109.2739 102.2669 104.2608 97.9452 92.2133 104.8297 92.9711 95.9992 103.2233 102.4886 101.5281 103.7762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 10 4 6 4 6 12 14 17 1 17 23 17 20 29 10 32 1 12 1 1 10 4 6 4 6 12 14 17 1 17 23 17 20 29 10 32 1 12 1 1 2 5 7 8 9 13 15 19 21 22 24 25 28 30 33 34 37 39 43 45 2 5 7 8 9 13 15 19 21 22 24 25 28 30 33 34 37 39 43 45 29 38 26 6 12 14 23 32 20 20 26 23 26 41 32 35 35 38 29 4 29 38 26 6 12 14 23 32 20 20 26 23 26 41 32 35 35 38 29 4 13 2 1 14 1 1 1 1 6 2 2 4 4 1 1 2 2 1 32 7 13 2 1 14 1 1 1 1 6 2 2 4 4 1 1 2 2 1 32 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.4806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.9157 180.577 173.0041 169.527 171.7799 176.0058 178.0277 177.5337 177.9377 168.0186 171.7708 178.4865 168.9334 178.9127 177.4412 177.7393 166.9374 170.71 175.3368 177.4419 169.4159 184.0245 182.4728 183.1913 184.1901 179.2924 182.4415 170.9338 168.4446 178.87 182.8175 173.2248 178.9379 176.222 189.0768 182.0141 177.8086 172.4348 188.1342 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 21 21 37 37 43 43 37 37 43 43 45 45 21 21 21 37 37 37 45 45 45 21 21 43 43 45 45 5 5 45 45 8 8 45 45 7 7 7 8 8 8 8 8 8 9 9 9 11 11 11 33 33 33 2 2 11 11 3 3 9 9 39 39 3 3 9 9 13 13 13 13 16 16 18 18 19 19 25 25 18 18 19 19 22 22 18 18 22 22 25 25 21 21 21 22 22 22 15 15 15 25 25 25 2 2 31 31 43 43 19 19 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 4 4 4 4 4 4 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 6 6 6 6 38 38 38 38 12 12 12 12 12 12 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 14 14 14 14 14 14 38 38 38 38 38 38 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 41 41 41 41 41 41 35 35 35 35 5 8 5 8 5 8 22 28 22 28 22 28 2 30 31 2 30 31 2 30 31 34 36 34 36 34 36 7 9 7 9 39 40 39 40 3 13 39 3 13 39 24 27 28 24 27 28 30 31 43 30 31 43 19 34 19 34 15 16 15 16 15 16 5 40 5 40 5 40 24 25 24 25 21 28 21 28 21 28 15 24 15 24 15 24 33 34 33 34 33 34 7 24 27 7 24 27 7 27 28 7 27 28 42 44 42 44 42 44 36 37 36 37 -135.6163 -31.1981 -13.8766 90.5416 89.4806 -166.1012 28.4685 -73.6209 -86.5343 171.3763 143.5437 41.4543 59.8453 179.62 -71.4517 -60.7663 59.0084 167.9367 -161.955 -42.1803 66.748 -53.0411 45.8779 70.1718 169.0907 179.3506 -81.7305 110.0969 3.7392 11.2834 -95.0743 3.4915 -99.7946 102.8547 -0.4313 110.5247 -12.6763 -112.9591 -141.1247 95.6743 -4.6085 -94.9936 130.7873 11.2427 5.7167 -128.5024 111.953 33.8921 -98.9997 134.124 -73.1643 153.9439 27.0676 -83.9494 24.4858 167.962 -83.6028 -101.7635 24.138 31.9547 157.8562 132.6609 -101.4376 139.203 -124.9921 0.8934 96.6982 -106.6103 -10.8055 -25.3216 -131.7421 -154.0641 99.5154 143.3285 -117.3603 17.922 117.2332 -96.1703 3.141 -138.6563 117.8496 -13.1713 -116.6653 99.2099 -4.2841 -81.4963 168.7609 50.1442 -59.5985 149.5185 39.7757 -20.8816 98.083 -146.5072 -125.6456 -6.6811 108.7287 13.0494 151.1956 -100.6411 116.6957 -105.1581 3.0052 43.3447 149.2238 -173.7819 -67.9028 -59.0414 46.8377 -49.7972 55.0637 -161.6017 -56.7409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1448.7683650364 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= 8.86D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00133 0.00163 0.00228 0.00275 0.00308 0.00324 0.00333 0.00377 0.00382 0.00417 0.00438 0.00483 0.00514 0.00611 0.00648 0.00713 0.00737 0.00992 0.01048 0.01237 0.01448 0.01543 0.01747 0.01984 0.02118 0.02221 0.02476 0.02613 0.02631 0.02807 0.03010 0.03058 0.03152 0.03261 0.03439 0.03611 0.03762 0.03829 0.03947 0.04046 0.04098 0.04132 0.04298 0.04397 0.04596 0.04670 0.04712 0.04867 0.04924 0.05110 0.05168 0.05242 0.05284 0.05382 0.05487 0.05573 0.05676 0.05688 0.05792 0.05854 0.05966 0.06063 0.06180 0.06195 0.06287 0.06316 0.06338 0.06549 0.06571 0.06631 0.06791 0.06866 0.06945 0.07141 0.07222 0.07405 0.07471 0.07667 0.07712 0.07788 0.07791 0.07917 0.08204 0.08218 0.08409 0.08651 0.09335 0.09362 0.10090 0.10347 0.10837 0.11390 0.11939 0.14392 0.15393 0.16065 0.31492 0.40505 0.42100 0.43724 0.44606 0.46515 0.47182 0.47317 0.48008 0.48308 0.48564 0.48969 0.49345 0.50190 0.50380 0.50756 0.50996 0.51339 0.51406 0.51621 0.51918 0.53100 0.53808 0.54721 0.54909 0.54929 0.55006 0.55042 0.55077 0.55155 0.57472 0.66320 -1.06727792e-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 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.89941 1.83382 1.68152 1.83347 1.77726 1.93076 2.10577 1.85374 2.15378 1.86591 1.71368 1.72162 1.99747 2.04935 1.85607 1.85537 2.09227 2.11869 1.84038 2.00657 1.52599 1.82687 1.77910 1.78576 1.80911 1.81794 1.81854 1.96421 2.01023 1.95615 2.01844 1.62297 1.84977 1.87546 2.09684 1.65973 1.86001 1.78456 2.15191 1.84549 1.75831 1.82611 1.78812 1.65050 1.87309 1.63913 1.70392 1.80207 1.68894 1.91613 1.82635 2.99683 3.07685 3.13573 3.00378 3.00824 2.94855 3.05063 3.04547 3.04628 3.14533 2.94847 3.02034 3.12143 2.97023 3.08810 3.11434 2.97918 2.91147 2.91857 3.05621 3.13047 2.95230 3.17755 3.20513 3.21738 3.19130 3.12317 3.19055 3.07649 3.01672 3.13473 3.16185 2.98992 3.28298 3.15036 3.27843 3.30367 3.08340 3.02899 3.29491 -2.23273 -0.41731 -0.41094 1.40448 1.31244 3.12787 0.53416 -1.29684 -1.32180 3.13039 2.38604 0.55504 0.35884 2.24674 -1.95978 -1.41553 0.47237 2.54903 3.13085 -1.26443 0.81223 -0.96925 0.87515 1.27145 3.11585 -3.13511 -1.29071 1.90699 0.03571 0.21853 -1.65276 0.14574 -1.65983 1.89479 0.08922 1.96851 -0.18082 -1.93791 -2.39753 1.73632 -0.02077 -1.72935 2.19272 0.06724 0.04698 -2.31414 1.84357 1.23200 -0.91570 3.04023 -0.76945 -2.91715 1.03878 -1.93746 -0.10382 2.40377 -2.04578 -1.79253 0.46053 0.52003 2.77309 2.24998 -1.78015 2.31038 -2.26885 -0.07392 1.63003 -1.95316 -0.24921 -0.44381 -2.32904 -2.76664 1.63132 2.41145 -2.04917 0.30482 2.12738 -1.69635 0.12622 -2.43014 1.99057 -0.12456 -1.98704 1.70522 -0.15725 -1.38432 3.01468 0.86255 -1.02164 2.47604 0.59186 -0.25395 1.72789 -2.51761 -2.12399 -0.14214 1.89554 0.24844 2.65900 -1.73776 2.10459 -1.76804 0.11838 1.24605 3.11271 -2.73043 -0.86377 -0.44239 1.42427 -0.86891 1.01984 -2.75249 -0.86374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001509 0.000289 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.159816e-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 5 6 6 6 7 9 10 10 12 12 13 14 14 15 17 17 17 17 19 20 20 20 23 23 24 26 26 29 29 29 30 32 32 34 35 35 38 38 41 41 21 37 43 45 10 29 12 5 8 45 38 7 8 9 26 12 11 33 13 39 14 15 16 23 18 19 22 25 32 21 22 28 24 25 26 27 28 30 31 43 41 33 34 35 36 37 39 40 42 44 1.768 1.7898 0.9792 0.9857 0.9822 1.784 0.9649 0.98 0.9833 1.7724 1.8637 0.9797 1.8082 0.9787 1.8147 1.8332 0.9651 1.8036 0.985 1.8502 1.7556 0.9932 0.9653 1.7025 0.9649 0.9911 1.8321 1.8123 1.7253 0.9816 0.9793 1.7283 0.9793 0.9803 1.841 0.9652 0.9914 0.9858 0.965 1.8202 1.7788 0.9821 0.9801 1.8334 0.9834 0.9849 0.9787 0.9734 0.9793 0.9656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 37 37 43 5 5 8 7 7 8 2 2 11 3 3 3 9 9 13 13 13 15 18 18 18 19 19 22 21 21 22 15 15 24 7 7 7 24 24 27 2 2 2 30 30 31 19 19 33 34 34 36 5 5 39 30 30 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 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 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 37 43 45 43 45 45 8 45 45 8 9 9 11 33 33 9 13 39 13 39 39 15 16 16 19 22 25 22 25 25 22 28 28 24 25 25 24 27 28 27 28 28 30 31 43 31 43 43 33 34 34 36 37 37 39 40 40 42 44 44 100.5787 126.2566 119.5036 96.9376 99.59 106.7683 103.4327 95.3194 99.9572 108.828 105.0696 96.3474 105.0491 101.8147 110.638 120.6559 106.2135 123.4038 106.9044 98.183 98.6404 114.4574 117.4076 106.3459 106.3063 119.8932 121.3674 105.4542 114.9725 87.4332 104.674 101.9417 102.3224 103.6463 104.1525 104.1949 112.5588 115.1712 112.0716 115.6445 92.9899 105.9832 107.4381 120.1107 95.1234 106.5743 102.253 123.3065 105.7427 100.7326 104.6283 102.4521 94.5696 107.3203 93.9102 97.634 103.2512 96.7727 109.7827 104.6426 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 6 4 6 12 14 17 1 17 23 17 20 29 10 32 1 12 1 1 10 4 6 4 6 12 14 17 1 17 23 17 20 29 10 32 1 12 1 2 5 7 8 9 13 15 19 21 22 24 25 28 30 33 34 37 39 43 45 2 5 7 8 9 13 15 19 21 22 24 25 28 30 33 34 37 39 43 29 38 26 6 12 14 23 32 20 20 26 23 26 41 32 35 35 38 29 4 29 38 26 6 12 14 23 32 20 20 26 23 26 41 32 35 35 38 29 13 2 1 14 1 1 1 1 6 2 2 4 4 1 1 2 2 1 32 7 13 2 1 14 1 1 1 1 6 2 2 4 4 1 1 2 2 1 32 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.2899 179.6714 172.0938 172.3678 168.9424 174.7855 174.4796 174.5307 180.2126 168.9312 173.0549 178.8491 170.1786 176.935 178.4591 170.6921 166.8125 167.2118 175.1161 179.372 169.1525 182.0773 183.627 184.3499 182.836 178.951 182.8047 176.2892 172.835 179.5991 181.1625 171.3108 188.1077 180.4871 187.8226 189.2894 176.6559 173.5673 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 21 21 37 37 43 43 37 37 43 43 45 45 21 21 21 37 37 37 45 45 45 21 21 43 43 45 45 5 5 45 45 8 8 45 45 7 7 7 8 8 8 8 8 8 9 9 9 11 11 11 33 33 33 2 2 11 11 3 3 9 9 39 39 3 3 9 9 13 13 13 13 16 16 18 18 19 19 25 25 18 18 19 19 22 22 18 18 22 22 25 25 21 21 21 22 22 22 15 15 15 25 25 25 2 2 31 31 43 43 19 19 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 4 4 4 4 4 4 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 6 6 6 6 38 38 38 38 12 12 12 12 12 12 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 14 14 14 14 14 14 38 38 38 38 38 38 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 41 41 41 41 41 41 35 35 35 5 8 5 8 5 8 22 28 22 28 22 28 2 30 31 2 30 31 2 30 31 34 36 34 36 34 36 7 9 7 9 39 40 39 40 3 13 39 3 13 39 24 27 28 24 27 28 30 31 43 30 31 43 19 34 19 34 15 16 15 16 15 16 5 40 5 40 5 40 24 25 24 25 21 28 21 28 21 28 15 24 15 24 15 24 33 34 33 34 33 34 7 24 27 7 24 27 7 27 28 7 27 28 42 44 42 44 42 44 36 37 36 -127.9053 -23.8867 -23.5596 80.459 75.1796 179.1982 30.62 -74.2994 -75.7058 179.3748 136.692 31.7727 20.5426 128.6979 -112.2941 -81.0902 27.0651 146.0731 179.4157 -72.4291 46.5789 -55.5411 50.1372 72.8472 178.5255 -179.6289 -73.9505 109.2686 2.0523 12.528 -94.6884 8.3465 -95.1048 108.5701 5.1188 112.791 -10.3598 -111.0312 -137.3631 99.4861 -1.1853 -99.0942 125.621 3.8478 2.6834 -132.6013 105.6255 70.561 -52.4547 174.1791 -44.1208 -167.1365 59.4973 -110.985 -5.9352 137.7559 -117.1943 -102.6916 26.3967 29.8063 158.8946 128.9215 -101.9902 132.3753 -129.9888 -4.241 93.395 -111.908 -14.272 -25.4323 -133.4431 -158.5169 93.4723 138.1765 -117.3905 17.4544 121.8874 -97.2088 7.2242 -139.2311 114.0671 -7.1518 -113.8535 97.6969 -9.0048 -79.3208 172.7282 49.4388 -58.5122 141.8863 33.9353 -14.5593 99.0108 -144.2425 -121.7102 -8.1401 108.6066 14.2326 152.3542 -99.5627 120.5706 -101.3078 6.7753 71.4316 178.3849 -156.4525 -49.4992 -25.336 81.6173 -49.7783 58.4413 -157.7045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0484928798 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:.2675,1.4279,.254;-.6181,1.7384,3.6666;2.0596,-2.981,-2.981;2.477,1.3511,-1.263;2.8172,.5215,-.876;1.2386,.328,-3.4908;.2747,.4203,-3.3632;2.0439,1.0574,-2.0959;1.4278,-.5971,-3.2475;-1.392,1.3269,4.0985;-1.0337,.9178,4.892;1.798,-2.2132,-2.4638;.9872,-2.4803,-1.9731;-.3507,-2.7568,-.9332;-1.2227,-2.4144,-1.274;-.4945,-3.6815,-.7082;-3.356,-.2422,.382;-4.2814,-.2245,.6444;-2.8418,-.4709,1.2013;-2.1128,1.8833,-.938;-1.2333,1.816,-.505;-2.6487,1.2194,-.4629;-2.6189,-1.7432,-1.8163;-2.2798,-1.0223,-2.3832;-2.9484,-1.2768,-1.0208;-1.52,.4655,-3.1099;-2.0065,.8171,-3.8623;-1.7511,1.0548,-2.3437;.7531,2.4521,2.7565;1.6313,2.0094,2.7931;.9302,3.394,2.8459;-1.9128,-.8797,2.5189;-1.7689,-.0837,3.073;-1.0405,-1.0512,2.1128;.5219,-1.1623,1.1581;.2002,-1.7451,.4392;.4175,-.2499,.8081;3.1452,-1.2019,-.2148;2.8003,-1.6312,-1.0194;2.3873,-1.224,.3909;3.1193,1.137,2.5391;2.8084,.2434,2.3561;.4345,1.9114,1.0881;3.3909,1.4668,1.6754;1.0922,1.4959,-.2882; 0.000000 3.539342 0.000000 5.754549 8.581019 0.000000 2.681229 5.833585 4.679048 0.000000 2.932488 5.823905 4.156020 0.976646 0.000000 4.021968 7.527662 3.447246 2.746575 3.060495 0.000000 3.754868 7.207818 3.860152 3.182397 3.558205 0.976741 0.000000 2.968936 6.384070 4.134351 0.983651 1.540577 1.768161 2.267637 0.000000 4.207986 7.579295 2.480614 2.972358 2.967471 0.975048 1.542078 2.107922 0.000000 4.188664 0.977180 8.977267 6.611803 6.566014 8.094219 7.699152 7.088646 8.100470 0.000000 4.844064 1.532244 9.314167 7.099086 6.946714 8.705377 8.373051 7.636880 8.637494 0.961997 0.000000 4.794358 7.683405 0.962033 3.821957 3.322378 2.797357 3.172451 3.300412 1.833872 8.110025 8.481144 0.000000 4.555394 7.223626 1.554567 4.171819 3.682865 3.202120 3.294482 3.694266 2.316269 7.551139 7.922168 0.984712 0.000000 4.393511 6.437160 3.170663 4.997985 4.559177 4.310818 4.048388 4.651258 3.630891 6.563485 6.921190 2.693537 1.716855 0.000000 4.395340 6.482452 3.742737 5.279001 5.009913 4.300390 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0.3157490 0.2502696 0.2007699 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= 525 523 523 524 525 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= 7.39D-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 4.78632048e-01 -5.00402708e-01 -1.35546724e+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 -0.001006178 -0.000224176 -0.000514409 0.002853658 0.002023924 -0.002081964 0.000975564 -0.002066886 -0.001789667 0.001547674 0.002571796 -0.000135138 0.001618869 -0.002111947 0.001087456 0.001876652 0.002167815 -0.001771838 -0.003424185 0.000321348 -0.000064110 -0.000413894 -0.000169194 -0.001503064 0.000980069 -0.003224172 0.001152798 -0.002956183 -0.000200207 -0.000742173 0.000495321 -0.001146846 0.003503778 0.001867553 0.002591550 -0.000190154 -0.001558822 -0.000663667 0.001299350 0.001366129 0.001001612 0.000302486 -0.000125773 -0.000577176 0.000181263 -0.000216681 -0.002738457 0.000696451 0.000520744 0.000437788 -0.002237724 -0.002893293 0.000069302 0.000686271 -0.000215693 0.000108147 0.000572168 -0.001461674 0.002510098 -0.000909608 0.002370087 -0.000040026 0.001414281 -0.001658994 -0.001987094 0.001315740 -0.001492557 -0.001964498 -0.001219020 0.000981735 0.001874587 -0.001787494 -0.001130715 0.001458248 0.002034970 0.001523020 -0.001426169 -0.000159735 -0.001166595 0.000716531 -0.002670220 -0.000383818 0.000473685 0.000015223 -0.002240543 -0.000841567 0.000469365 0.001168182 -0.000111796 0.000137524 0.000130407 0.002910496 0.000690280 -0.001816543 -0.001854115 0.001288739 0.000147429 0.001534182 0.001343523 0.003128012 -0.000764600 -0.001575245 0.001689246 -0.000975932 0.001433805 -0.000286473 -0.001014242 -0.001370213 -0.000008687 0.001801645 -0.000318096 0.003289901 0.001930772 0.000783260 -0.001105450 -0.001490056 -0.003162662 -0.003379104 0.000039078 0.003184275 0.000339634 0.000689223 0.002337750 -0.000972580 -0.003975105 -0.000358547 -0.000206008 0.000569826 0.001258449 0.001547053 0.001381889 -0.003047902 -0.000296498 0.000384386 0.000419779 0.003975105 0.001612115 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22847295753 -1147.22847379296 -0.000000835427 -1147.22847379683 -0.000000003874 -1147.22847380086 -0.000000004032 -1147.22847380123 -0.000000000366 -1147.22847380 5 1.143312549903e+03 -5.611734363891e+03 1.871167542243e+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) PT60307.100S Thu Jul 18 21:23:57 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 -0.918725 0.433247 0.344708 -0.828898 0.377644 -0.761399 0.394847 0.421123 0.370459 -0.743340 0.315320 -0.755564 0.420424 -0.814451 0.454219 0.334900 -0.800892 0.341285 0.443400 -0.740394 0.383409 0.374003 -0.759052 0.375170 0.401237 -0.784488 0.336908 0.429697 -0.781007 0.426268 0.338922 -0.805738 0.413114 0.390964 -0.851147 0.453037 0.408753 -0.764873 0.388697 0.373323 -0.559514 0.304327 0.450827 0.295570 0.473683 -0.00000 -19.13207 -19.13029 -19.12930 -19.12746 -19.12725 -19.12665 -19.12322 -19.12186 -19.11775 -19.11660 -19.11523 -19.11230 -19.11163 -19.11073 -19.11027 -1.03099 -1.02665 -1.02202 -1.01800 -1.01617 -1.01560 -1.01272 -1.01003 -1.00451 -1.00207 -1.00027 -0.99698 -0.99178 -0.98957 -0.98578 -0.55015 -0.54349 -0.53860 -0.53756 -0.53730 -0.53541 -0.53254 -0.52939 -0.52723 -0.52620 -0.52520 -0.52382 -0.52224 -0.51937 -0.51730 -0.44377 -0.43471 -0.42729 -0.42575 -0.41742 -0.41208 -0.40751 -0.40301 -0.40104 -0.39306 -0.39046 -0.38209 -0.37850 -0.37704 -0.36409 -0.33188 -0.33074 -0.32856 -0.32652 -0.32570 -0.32524 -0.32393 -0.32195 -0.32074 -0.31856 -0.31755 -0.31554 -0.31380 -0.31289 -0.30985 -0.00223 0.02374 0.03147 0.04246 0.05506 0.06167 0.06738 0.07356 0.08496 0.09176 0.09953 0.10462 0.10977 0.11188 0.11448 0.11703 0.12049 0.13158 0.13676 0.14007 0.14521 0.14808 0.15164 0.15885 0.16260 0.16494 0.17261 0.17608 0.18146 0.18430 0.18454 0.18709 0.18847 0.20004 0.20418 0.20613 0.20731 0.21130 0.21766 0.22099 0.22701 0.23097 0.23441 0.23491 0.24107 0.24683 0.24868 0.25164 0.25621 0.25857 0.26043 0.26424 0.26751 0.26986 0.27429 0.27566 0.27704 0.27998 0.28276 0.28584 0.28993 0.29498 0.30004 0.30111 0.30280 0.30470 0.30737 0.31458 0.31906 0.31952 0.33117 0.34162 0.34739 0.35927 0.37154 0.39192 0.39529 0.41123 0.41914 0.43985 0.45078 0.45424 0.46189 0.46632 0.47814 0.48662 0.50600 0.51093 0.52041 0.52277 0.53208 0.53624 0.54104 0.54507 0.55582 0.56376 0.56765 0.57575 0.58064 0.58926 0.59257 0.59924 0.61127 0.61300 0.62767 0.62987 0.63437 0.64604 0.65160 0.65614 0.66209 0.66696 0.67542 0.67888 0.68291 0.68827 0.69765 0.72179 0.72971 0.78947 0.94957 0.95792 0.96176 0.96545 0.97650 0.98544 0.98602 0.99099 0.99611 0.99863 1.01015 1.01481 1.01997 1.02438 1.03128 1.04390 1.04649 1.05522 1.05861 1.06074 1.06820 1.07049 1.07560 1.08036 1.08527 1.08601 1.09336 1.10010 1.10340 1.10785 1.11394 1.11599 1.11836 1.12293 1.12867 1.13374 1.14104 1.14297 1.15369 1.15935 1.16241 1.17557 1.18169 1.20009 1.22134 1.24308 1.25286 1.26007 1.27155 1.27871 1.28709 1.29036 1.30107 1.30757 1.30936 1.31139 1.31689 1.32427 1.33756 1.34119 1.34908 1.35194 1.36666 1.36721 1.37313 1.38405 1.39454 1.40362 1.40758 1.41696 1.42673 1.43229 1.43511 1.44592 1.45349 1.45647 1.46138 1.47525 1.48425 1.48999 1.50538 1.50947 1.52283 1.53226 1.54136 1.55278 1.57079 1.57281 1.58763 1.58938 1.59649 1.60622 1.61257 1.62201 1.62952 1.63714 1.64145 1.65160 1.65412 1.66206 1.68056 1.68626 1.69615 1.70792 1.71091 1.72326 1.73381 1.74044 1.74778 1.76820 1.77347 1.78608 1.79409 1.80606 1.81190 1.82427 1.83809 1.84809 1.86414 1.91321 2.03026 2.03620 2.03772 2.04396 2.04604 2.05760 2.06309 2.18569 2.21823 2.25707 2.26470 2.28247 2.28613 2.28943 2.29958 2.32242 2.32730 2.33281 2.34841 2.35882 2.37177 2.37840 2.39254 2.40493 2.42695 2.45111 2.46217 2.47082 2.48497 2.49566 2.55789 2.56378 2.57857 2.59159 2.60645 2.61695 2.62933 2.67860 2.69306 2.70001 2.71402 2.72120 2.72784 2.73313 2.73986 2.74888 2.75522 2.76361 2.76938 2.78276 2.79054 2.81596 2.82183 2.82433 2.84291 2.86128 2.86523 2.88037 2.92756 2.95126 3.07500 3.07786 3.08085 3.08197 3.09124 3.09487 3.09655 3.10356 3.10458 3.11103 3.12021 3.12249 3.12512 3.13123 3.13703 3.14145 3.14282 3.14832 3.15536 3.16046 3.16132 3.16821 3.17322 3.17503 3.17736 3.18019 3.18364 3.18832 3.20757 3.23571 3.29414 3.29947 3.29982 3.31229 3.31829 3.32413 3.32947 3.33912 3.34406 3.34699 3.36000 3.36258 3.36918 3.37567 3.39901 3.68643 3.69017 3.70225 3.71037 3.71407 3.72155 3.72535 3.72956 3.73934 3.74715 3.75444 3.76877 3.77773 3.80767 3.86180 3.90445 3.91052 3.91960 3.92380 3.92733 3.93158 3.93835 3.94087 3.95071 3.95172 3.96338 3.96749 3.98391 3.98920 4.01412 5.00427 5.01474 5.01846 5.02791 5.03457 5.03823 5.03954 5.04724 5.05697 5.05819 5.06250 5.07862 5.08780 5.13376 5.21616 5.36839 5.39252 5.40171 5.40562 5.41182 5.42989 5.44712 5.46532 5.47223 5.47948 5.48435 5.50731 5.51785 5.52817 5.57993 5.64702 5.66120 5.66416 5.66832 5.67336 5.67832 5.68879 5.71345 5.73661 5.73876 5.74739 5.76985 5.77811 5.78140 5.78861 49.87858 49.88948 49.89780 49.91004 49.91907 49.92086 49.93131 49.93479 49.93813 49.94063 49.94572 49.95883 49.96906 49.98024 49.99255 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 -0.909715 0.426255 0.347136 -0.810998 0.378212 -0.769302 0.395425 0.401942 0.375030 -0.756904 0.326143 -0.748032 0.409766 -0.795170 0.435777 0.339629 -0.783435 0.349130 0.425698 -0.758600 0.390941 0.381555 -0.751991 0.372572 0.390373 -0.766123 0.339785 0.417439 -0.748949 0.404077 0.353059 -0.801901 0.406559 0.393088 -0.890480 0.494099 0.459228 -0.721175 0.374043 0.346593 -0.689769 0.363245 0.433114 0.317313 0.455320 -0.00000 8.83360648e-01 -2.12549641e-01 -2.20286663e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2453 -0.5402 -5.5991 6.0567 -86.0338 -106.2402 -109.9385 15.4031 23.0818 -6.6437 14.7037 -5.5027 -9.2010 15.4031 23.0818 -6.6437 86.6415 -73.6869 -69.7813 51.6677 31.1654 -9.4208 -38.3285 -0.6469 -3.5760 82.2850 -2714.5202 -2343.4084 -1290.9931 79.3399 345.5216 71.1989 -48.0930 193.6189 -29.1825 -886.4231 -775.8095 -744.6720 -77.4089 -1.4020 105.1522 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2284738 7.695E-9 1.14E-5 -5.6999154,5.5545906,0.1453248,-3.1310554,10.8230305,19.5685649 C01 [X(H30O15)] -0.2180795 -1.8009291 1.5450632 0.000007928 -0.000014051 0.000010689 0.000034605 -0.000004638 -0.000013661 -0.000006583 0.000002666 -0.000010276 -0.000010959 0.000013620 -0.000001118 0.000004484 -0.000024832 0.000006793 -0.000001756 0.000000560 -0.000001487 -0.000018515 -0.000007073 0.000005448 -0.000005536 0.000000212 -0.000001085 -0.000009045 0.000003561 -0.000012720 -0.000010647 -0.000009876 0.000004316 0.000014402 0.000001033 0.000005541 0.000001896 -0.000000908 0.000007149 -0.000015749 0.000008996 0.000002257 0.000010542 -0.000009066 -0.000014455 -0.000014400 -0.000000966 -0.000000233 -0.000014945 0.000000661 0.000002832 0.000006872 -0.000007720 -0.000009235 -0.000000204 0.000010031 0.000007515 0.000005689 0.000012667 0.000017858 0.000000864 0.000018706 0.000002732 0.000000210 0.000009669 0.000001465 -0.000004296 -0.000015272 0.000023316 0.000016149 0.000005640 0.000012369 -0.000008324 0.000008167 0.000004107 -0.000014392 0.000006669 -0.000002723 0.000001504 0.000024914 0.000000771 -0.000005501 0.000003389 0.000004898 -0.000007825 -0.000011524 -0.000007273 0.000007770 0.000001364 0.000028701 0.000003026 -0.000027237 0.000002403 0.000009489 -0.000002063 -0.000014884 -0.000002277 -0.000002190 -0.000014071 0.000009659 0.000006599 0.000004428 0.000006359 -0.000004067 0.000012000 -0.000009739 0.000025823 0.000000367 0.000002537 -0.000000129 -0.000011661 0.000011720 -0.000039430 0.000013940 0.000009044 0.000006828 -0.000007919 -0.000009967 -0.000011072 -0.000016135 -0.000010679 0.000001059 0.000000207 -0.000012660 0.000002075 0.000007148 0.000012925 0.000012203 0.000001146 -0.000007057 0.000007808 -0.000010161 0.000011621 -0.000013988 -0.000022056 0.000011763 0.000011187 -0.000019241 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:.3096,1.7348,.1768;-.5371,2.083,3.4325;2.2715,-2.8356,-3.0419;2.414,1.6404,-1.59;2.8062,.8548,-1.1546;1.0793,.3232,-3.6482;.1148,.3674,-3.4819;1.9369,1.2598,-2.361;1.3509,-.5637,-3.3359;-1.4553,1.8506,3.6923;-1.4457,1.8324,4.6572;1.9431,-2.0942,-2.5189;1.1915,-2.4442,-1.9871;-.1117,-2.7727,-.8575;-1.011,-2.4962,-1.1756;-.2037,-3.6784,-.5364;-3.3743,-.4292,.514;-4.2893,-.4217,.8205;-2.8113,-.5431,1.3216;-2.2341,1.7383,-.8563;-1.3429,1.7956,-.4489;-2.6907,1.0312,-.3557;-2.5037,-1.8727,-1.7063;-2.2486,-1.1435,-2.3082;-2.8673,-1.4176,-.9179;-1.6676,.3918,-3.1416;-2.2199,.7078,-3.8675;-1.8901,.9615,-2.3614;1.1026,2.3289,2.7738;1.6215,1.5118,2.9602;1.6397,3.0711,3.0768;-1.6849,-.7083,2.618;-1.6165,.1821,3.0266;-.8478,-.8169,2.1197;.6127,-.8767,1.0132;.3547,-1.5635,.3584;.4361,.0009,.6026;3.2158,-.7895,-.3788;2.908,-1.3061,-1.151;2.4614,-.8345,.2347;2.2768,-.1358,3.1023;1.7329,-.5379,2.3941;.6171,2.0903,1.0358;3.1793,-.1592,2.76;1.0683,1.8061,-.4484; Gaussian 16 GINC-GRINYON LAMSABHI Optimization 15-agua/ CONF233 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:.3096,1.7348,.1768;-.5371,2.083,3.4325;2.2715,-2.8356,-3.0419;2.414,1.6403,-1.59;2.8062,.8548,-1.1546;1.0793,.3232,-3.6482;.1148,.3674,-3.4819;1.9369,1.2598,-2.361;1.3509,-.5637,-3.3359;-1.4553,1.8506,3.6923;-1.4457,1.8324,4.6572;1.9431,-2.0942,-2.5189;1.1915,-2.4442,-1.9871;-.1117,-2.7727,-.8575;-1.011,-2.4962,-1.1756;-.2037,-3.6784,-.5364;-3.3743,-.4292,.514;-4.2893,-.4217,.8205;-2.8113,-.5431,1.3216;-2.2341,1.7383,-.8563;-1.3429,1.7956,-.4489;-2.6907,1.0312,-.3557;-2.5037,-1.8727,-1.7063;-2.2486,-1.1435,-2.3082;-2.8673,-1.4176,-.9179;-1.6676,.3918,-3.1416;-2.2199,.7078,-3.8675;-1.8901,.9615,-2.3614;1.1026,2.3289,2.7738;1.6215,1.5117,2.9602;1.6397,3.0711,3.0768;-1.6849,-.7083,2.618;-1.6165,.1821,3.0266;-.8478,-.8169,2.1197;.6127,-.8767,1.0132;.3547,-1.5635,.3584;.4361,.0009,.6026;3.2158,-.7895,-.3788;2.908,-1.3061,-1.151;2.4614,-.8345,.2347;2.2768,-.1358,3.1023;1.7329,-.5379,2.3941;.6171,2.0903,1.0358;3.1793,-.1592,2.76;1.0683,1.8061,-.4484; Optimization 15-agua/ CONF233 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/CONF233/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 5 6 6 6 7 9 10 10 12 12 13 14 14 15 17 17 17 17 19 20 20 20 23 23 24 26 26 29 29 29 30 32 32 34 35 35 38 38 41 41 21 37 43 45 10 29 12 5 8 45 38 7 8 9 26 12 11 33 13 39 14 15 16 23 18 19 22 25 32 21 22 28 24 25 26 27 28 30 31 43 41 33 34 35 36 37 39 40 42 44 1.768 1.7898 0.9792 0.9857 0.9822 1.784 0.9649 0.98 0.9833 1.7724 1.8637 0.9797 1.8082 0.9787 1.8147 1.8332 0.9651 1.8036 0.985 1.8502 1.7556 0.9932 0.9653 1.7025 0.9649 0.9911 1.8321 1.8123 1.7253 0.9816 0.9793 1.7283 0.9793 0.9803 1.841 0.9652 0.9914 0.9858 0.965 1.8202 1.7788 0.9821 0.9801 1.8334 0.9834 0.9849 0.9787 0.9734 0.9793 0.9656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 21 37 37 43 5 5 8 7 7 8 2 2 11 3 3 3 9 9 13 13 13 15 18 18 18 19 19 22 21 21 22 15 15 24 7 7 7 24 24 27 2 2 2 30 30 31 19 19 33 34 34 36 5 5 39 30 30 42 1 1 1 1 1 1 4 4 4 6 6 6 10 10 10 12 12 12 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 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 37 43 45 43 45 45 8 45 45 8 9 9 11 33 33 9 13 39 13 39 39 15 16 16 19 22 25 22 25 25 22 28 28 24 25 25 24 27 28 27 28 28 30 31 43 31 43 43 33 34 34 36 37 37 39 40 40 42 44 44 100.5787 126.2566 119.5036 96.9376 99.59 106.7683 103.4327 95.3194 99.9572 108.828 105.0696 96.3474 105.0491 101.8147 110.638 120.6559 106.2135 123.4038 106.9044 98.183 98.6404 114.4574 117.4076 106.3459 106.3063 119.8932 121.3674 105.4542 114.9725 87.4332 104.674 101.9417 102.3224 103.6463 104.1525 104.1949 112.5588 115.1712 112.0716 115.6445 92.9899 105.9832 107.4381 120.1107 95.1234 106.5743 102.253 123.3065 105.7427 100.7326 104.6283 102.4521 94.5696 107.3203 93.9102 97.634 103.2512 96.7727 109.7827 104.6426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 10 4 6 4 6 12 14 17 1 17 23 17 20 29 10 32 1 12 1 1 10 4 6 4 6 12 14 17 1 17 23 17 20 29 10 32 1 12 1 1 2 5 7 8 9 13 15 19 21 22 24 25 28 30 33 34 37 39 43 45 2 5 7 8 9 13 15 19 21 22 24 25 28 30 33 34 37 39 43 45 29 38 26 6 12 14 23 32 20 20 26 23 26 41 32 35 35 38 29 4 29 38 26 6 12 14 23 32 20 20 26 23 26 41 32 35 35 38 29 4 13 2 1 14 1 1 1 1 6 2 2 4 4 1 1 2 2 1 32 7 13 2 1 14 1 1 1 1 6 2 2 4 4 1 1 2 2 1 32 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.2899 179.6714 172.0938 172.3678 168.9424 174.7855 174.4796 174.5307 180.2126 168.9312 173.0549 178.8491 170.1786 176.935 178.4591 170.6921 166.8125 167.2118 175.1161 179.372 169.1525 182.0773 183.627 184.3499 182.836 178.951 182.8047 176.2892 172.835 179.5991 181.1625 171.3108 188.1077 180.4871 187.8226 189.2894 176.6559 173.5673 188.7709 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 21 21 37 37 43 43 37 37 43 43 45 45 21 21 21 37 37 37 45 45 45 21 21 43 43 45 45 5 5 45 45 8 8 45 45 7 7 7 8 8 8 8 8 8 9 9 9 11 11 11 33 33 33 2 2 11 11 3 3 9 9 39 39 3 3 9 9 13 13 13 13 16 16 18 18 19 19 25 25 18 18 19 19 22 22 18 18 22 22 25 25 21 21 21 22 22 22 15 15 15 25 25 25 2 2 31 31 43 43 19 19 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 29 29 29 29 29 29 32 32 32 32 4 4 4 4 4 4 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 35 35 35 35 35 35 6 6 6 6 38 38 38 38 12 12 12 12 12 12 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 14 14 14 14 14 14 38 38 38 38 38 38 23 23 23 23 20 20 20 20 20 20 23 23 23 23 23 23 32 32 32 32 32 32 26 26 26 26 26 26 26 26 26 26 26 26 41 41 41 41 41 41 35 35 35 35 5 8 5 8 5 8 22 28 22 28 22 28 2 30 31 2 30 31 2 30 31 34 36 34 36 34 36 7 9 7 9 39 40 39 40 3 13 39 3 13 39 24 27 28 24 27 28 30 31 43 30 31 43 19 34 19 34 15 16 15 16 15 16 5 40 5 40 5 40 24 25 24 25 21 28 21 28 21 28 15 24 15 24 15 24 33 34 33 34 33 34 7 24 27 7 24 27 7 27 28 7 27 28 42 44 42 44 42 44 36 37 36 37 -127.9053 -23.8867 -23.5596 80.459 75.1796 179.1982 30.62 -74.2994 -75.7058 179.3748 136.692 31.7727 20.5426 128.6979 -112.2941 -81.0902 27.0651 146.0731 179.4157 -72.4291 46.5789 -55.5411 50.1372 72.8472 178.5255 -179.6289 -73.9505 109.2686 2.0523 12.528 -94.6884 8.3465 -95.1048 108.5701 5.1188 112.791 -10.3598 -111.0312 -137.3631 99.4861 -1.1853 -99.0942 125.621 3.8478 2.6834 -132.6013 105.6255 70.561 -52.4547 174.1791 -44.1208 -167.1365 59.4973 -110.985 -5.9352 137.7559 -117.1943 -102.6916 26.3967 29.8063 158.8946 128.9215 -101.9902 132.3753 -129.9888 -4.241 93.395 -111.908 -14.272 -25.4323 -133.4431 -158.5169 93.4723 138.1765 -117.3905 17.4544 121.8874 -97.2088 7.2242 -139.2311 114.0671 -7.1518 -113.8535 97.6969 -9.0048 -79.3208 172.7282 49.4388 -58.5122 141.8863 33.9353 -14.5593 99.0108 -144.2425 -121.7102 -8.1401 108.6066 14.2326 152.3542 -99.5627 120.5706 -101.3078 6.7753 71.4316 178.3849 -156.4525 -49.4992 -25.336 81.6173 -49.7783 58.4413 -157.7045 -49.4848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00062 0.00101 0.00105 0.00116 0.00133 0.00163 0.00171 0.00195 0.00200 0.00212 0.00216 0.00246 0.00266 0.00271 0.00297 0.00339 0.00364 0.00386 0.00398 0.00422 0.00463 0.00481 0.00520 0.00554 0.00568 0.00596 0.00614 0.00618 0.00649 0.00699 0.00757 0.00772 0.00799 0.00808 0.00832 0.00868 0.00933 0.00949 0.00966 0.00978 0.01017 0.01039 0.01044 0.01082 0.01092 0.01105 0.01136 0.01190 0.01202 0.01233 0.01244 0.01264 0.01297 0.01306 0.01342 0.01366 0.01393 0.01396 0.01444 0.01471 0.01480 0.01499 0.01515 0.01610 0.01639 0.01651 0.01695 0.01757 0.01879 0.01885 0.01951 0.02025 0.02087 0.02147 0.02285 0.02571 0.03043 0.03799 0.03941 0.04159 0.04254 0.04360 0.04437 0.04605 0.04688 0.04771 0.04982 0.05229 0.05641 0.06353 0.06540 0.07043 0.07800 0.08912 0.09803 0.12549 0.24988 0.35789 0.37902 0.39074 0.40989 0.41786 0.42356 0.42549 0.42631 0.43572 0.44126 0.44552 0.44675 0.44997 0.45339 0.45466 0.46352 0.46414 0.46699 0.46914 0.47272 0.47835 0.48205 0.49906 0.52546 0.52661 0.52666 0.52692 0.52773 0.52781 0.52820 0.62201 Angle between quadratic step and forces= 69.86 degrees. 1 2 3 0.00254323 0.00000532 0.00000000 0.00000327 0.00000101 0.00000101 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 A100 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 3.34109 3.38231 1.85049 1.86267 1.85611 3.37135 1.82349 1.85195 1.85821 3.34933 3.52191 1.85144 3.41705 1.84943 3.42932 3.46432 1.82368 3.40831 1.86134 3.49636 3.31768 1.87683 1.82416 3.21729 1.82347 1.87283 3.46220 3.42471 3.26032 1.85503 1.85057 3.26596 1.85070 1.85248 3.47895 1.82403 1.87341 1.86281 1.82355 3.43973 3.36143 1.85584 1.85220 3.46464 1.85829 1.86123 1.84943 1.83949 1.85056 1.82463 1.75543 2.20359 2.08573 1.69188 1.73817 1.86346 1.80524 1.66364 1.74458 1.89941 1.83381 1.68158 1.83345 1.77700 1.93100 2.10584 1.85377 2.15380 1.86583 1.71362 1.72160 1.99766 2.04915 1.85609 1.85540 2.09253 2.11826 1.84052 2.00665 1.52600 1.82691 1.77922 1.78586 1.80897 1.81780 1.81854 1.96452 2.01012 1.95602 2.01838 1.62298 1.84976 1.87515 2.09633 1.66022 1.86007 1.78465 2.15210 1.84556 1.75812 1.82611 1.78813 1.65055 1.87309 1.63904 1.70403 1.80207 1.68900 1.91607 1.82636 2.99710 3.07684 3.13586 3.00360 3.00839 2.94860 3.05058 3.04524 3.04614 3.14530 2.94841 3.02038 3.12150 2.97018 3.08810 3.11470 2.97914 2.91143 2.91840 3.05635 3.13063 2.95227 3.17785 3.20490 3.21751 3.19109 3.12328 3.19054 3.07683 3.01654 3.13460 3.16188 2.98994 3.28310 3.15009 3.27812 3.30372 3.08323 3.02932 3.29467 -2.23237 -0.41690 -0.41119 1.40427 1.31213 3.12760 0.53442 -1.29677 -1.32132 3.13068 2.38573 0.55454 0.35854 2.24620 -1.95990 -1.41529 0.47237 2.54946 3.13139 -1.26413 0.81296 -0.96938 0.87506 1.27142 3.11586 -3.13512 -1.29068 1.90710 0.03582 0.21865 -1.65262 0.14567 -1.65989 1.89491 0.08934 1.96857 -0.18081 -1.93786 -2.39744 1.73636 -0.02069 -1.72952 2.19250 0.06716 0.04684 -2.31433 1.84351 1.23152 -0.91551 3.04000 -0.77005 -2.91708 1.03842 -1.93705 -0.10359 2.40429 -2.04543 -1.79231 0.46071 0.52022 2.77323 2.25011 -1.78006 2.31038 -2.26873 -0.07402 1.63005 -1.95316 -0.24909 -0.44388 -2.32902 -2.76664 1.63140 2.41164 -2.04885 0.30464 2.12734 -1.69661 0.12609 -2.43004 1.99085 -0.12482 -1.98712 1.70513 -0.15716 -1.38441 3.01468 0.86287 -1.02123 2.47638 0.59228 -0.25411 1.72806 -2.51751 -2.12424 -0.14207 1.89554 0.24841 2.65908 -1.73770 2.10435 -1.76815 0.11825 1.24672 3.11340 -2.73061 -0.86392 -0.44220 1.42449 -0.86880 1.01999 -2.75246 -0.86367 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00003 0.00001 0.00001 -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 -0.00000 -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 -0.00000 0.00000 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 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 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 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00000 -0.00000 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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 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 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -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 0.00000 0.00035 0.00016 -0.00003 0.00007 0.00007 -0.00120 0.00001 0.00009 -0.00001 -0.00067 -0.00098 0.00002 0.00022 -0.00003 -0.00065 0.00045 -0.00001 -0.00073 0.00005 -0.00136 -0.00070 0.00006 -0.00000 -0.00068 0.00000 0.00008 -0.00079 -0.00040 -0.00070 0.00001 0.00009 0.00070 -0.00002 -0.00001 0.00027 -0.00001 -0.00007 0.00005 -0.00002 0.00064 -0.00079 0.00006 -0.00002 0.00016 -0.00001 -0.00007 0.00009 -0.00004 0.00000 0.00003 0.00200 -0.00053 -0.00096 0.00005 0.00107 -0.00024 0.00008 -0.00043 0.00008 -0.00055 0.00024 -0.00031 0.00002 0.00062 0.00050 -0.00078 0.00002 -0.00039 -0.00000 0.00114 0.00019 -0.00121 0.00150 -0.00001 0.00004 -0.00151 0.00139 -0.00127 0.00070 0.00020 -0.00010 -0.00037 -0.00039 0.00200 0.00090 -0.00000 -0.00354 0.00146 0.00153 0.00059 -0.00005 0.00011 0.00205 0.00245 -0.00459 0.00022 0.00079 -0.00081 -0.00058 0.00061 -0.00012 0.00104 -0.00084 -0.00023 -0.00035 0.00062 0.00001 -0.00034 0.00010 -0.00020 0.00001 0.00005 -0.00016 0.00000 -0.00026 0.00005 0.00028 -0.00003 -0.00008 0.00009 0.00010 -0.00042 -0.00061 -0.00004 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2.05065 1.85608 1.85543 2.09102 2.11965 1.83926 2.00734 1.52620 1.82680 1.77885 1.78547 1.81097 1.81870 1.81854 1.96098 2.01158 1.95755 2.01897 1.62293 1.84986 1.87719 2.09877 1.65563 1.86028 1.78544 2.15130 1.84498 1.75873 1.82598 1.78917 1.64972 1.87287 1.63869 1.70465 1.80208 1.68866 1.91617 1.82616 2.99711 3.07689 3.13569 3.00361 3.00813 2.94865 3.05086 3.04521 3.04605 3.14540 2.94851 3.01995 3.12090 2.97013 3.08804 3.11341 2.97899 2.91146 2.91907 3.05700 3.13043 2.95293 3.17643 3.20465 3.21862 3.19090 3.12318 3.19065 3.07595 3.01689 3.13557 3.16150 2.98992 3.28255 3.15019 3.27864 3.30289 3.08389 3.02782 3.29536 -2.23468 -0.41922 -0.41073 1.40473 1.31287 3.12834 0.53243 -1.29806 -1.32470 3.12799 2.38578 0.55529 0.35799 2.24708 -1.95895 -1.41824 0.47085 2.54801 3.12742 -1.26668 0.81048 -0.96800 0.87692 1.27273 3.11764 -3.13389 -1.28897 1.90753 0.03620 0.21951 -1.65182 0.14516 -1.66043 1.89445 0.08886 1.96971 -0.17947 -1.93703 -2.39706 1.73695 -0.02061 -1.73038 2.19282 0.06534 0.04582 -2.31416 1.84155 1.23607 -0.91517 3.04417 -0.76651 -2.91776 1.04158 -1.94044 -0.10656 2.40034 -2.04897 -1.79395 0.45918 0.51759 2.77072 2.24874 -1.78132 2.30994 -2.26862 -0.07408 1.63055 -1.95341 -0.24878 -0.44323 -2.32933 -2.76683 1.63025 2.41211 -2.04883 0.30718 2.12942 -1.69481 0.12743 -2.42998 1.98861 -0.12222 -1.98682 1.70644 -0.15816 -1.38556 3.01361 0.85916 -1.02485 2.47253 0.58852 -0.25216 1.72629 -2.51861 -2.12198 -0.14352 1.89476 0.24958 2.65912 -1.73758 2.10697 -1.76667 0.11981 1.24352 3.10986 -2.72898 -0.86265 -0.44108 1.42525 -0.86739 1.02102 -2.75041 -0.86200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.013638 0.002544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.155508e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1450.0593255907 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) -0.0484638757 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.381989 0.000000 5.924316 8.602228 0.000000 2.749281 5.842060 4.707749 0.000000 2.963078 5.807529 4.179394 0.980009 0.000000 4.149141 7.472989 3.430329 2.784373 3.079443 0.000000 3.910701 7.153799 3.886481 3.238243 3.591351 0.979741 0.000000 3.051903 6.353195 4.165110 0.983320 1.541123 1.808226 2.317986 0.000000 4.325022 7.508655 2.468973 3.005997 2.981271 0.978676 1.554440 2.149135 0.000000 3.935444 0.982209 9.011099 6.551221 6.530336 7.914584 7.492309 6.964170 7.943513 0.000000 4.812977 1.545408 9.740817 7.345805 7.267144 8.810920 8.415796 7.811862 8.800616 0.965051 0.000000 4.959424 7.682363 0.964947 3.877040 3.361982 2.804517 3.214014 3.357714 1.833240 8.104934 8.854246 0.000000 4.787954 7.270214 1.559508 4.282064 3.766203 3.229591 3.361410 3.796753 2.319711 7.596571 8.330141 0.984977 0.000000 4.643772 6.493272 3.233429 5.137163 4.664917 4.334806 4.098632 4.766374 3.627836 6.624301 7.307396 2.728132 1.755641 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4.274372 3.655610 3.834097 4.599701 4.143150 5.107258 5.496665 5.173575 4.748941 4.365546 5.591959 3.162933 3.899911 3.280388 0.981637 0.000000 3.127353 4.482725 6.840400 5.286937 5.557425 5.055094 4.252518 5.048569 5.268693 4.310950 5.226939 5.993271 5.459993 4.623034 3.991969 5.328929 1.832119 2.459662 2.303589 0.979279 1.552298 0.000000 4.947195 6.776599 5.051114 6.044711 5.994917 4.629283 3.876461 5.473599 4.384857 6.641343 7.439140 4.525887 3.749699 2.692991 1.702519 3.149476 2.787768 3.417426 3.321240 3.719468 4.047872 3.208050 0.000000 4.583041 6.804065 4.881947 5.477717 5.556572 3.875736 3.040682 4.826730 3.787985 6.752822 7.616898 4.303384 3.691851 3.053759 2.155098 3.707669 3.121318 3.804536 3.721924 3.226907 3.593861 2.955814 0.979350 0.000000 4.607436 6.050584 5.738447 6.139575 6.116261 5.104902 4.318892 5.686078 4.936500 5.824837 6.607894 5.114807 4.321046 3.071390 2.162330 3.514477 1.812281 2.456825 2.404807 3.219339 3.587273 2.518655 0.980288 1.546265 0.000000 4.089546 6.881601 5.093456 4.541533 4.917055 2.794038 1.814719 3.788833 3.172089 6.991096 7.933776 4.427822 4.189359 4.201434 3.554849 5.049404 4.117106 4.820091 4.701296 2.712272 3.053936 3.035849 2.808398 1.840981 3.107727 0.000000 4.879427 7.616571 5.780115 5.246811 5.713361 3.328691 2.390586 4.455664 3.827460 7.683811 8.633259 5.196168 5.010810 5.061378 4.355766 5.865047 4.671497 5.247402 5.370362 3.182649 3.693096 3.557872 3.377826 2.420536 3.692696 0.965234 0.000000 3.446566 6.054504 5.674574 4.425028 4.850050 3.298575 2.372352 3.838634 3.712151 6.134058 7.086292 4.904696 4.608233 4.400993 3.759618 5.263368 3.522073 4.218258 4.083729 1.728272 2.156992 2.160624 2.972946 2.135979 2.949339 0.991365 1.562517 0.000000 2.779641 1.784040 7.865204 4.608304 4.528559 6.727987 6.630031 5.310905 6.764395 2.759607 3.207407 6.948594 6.742231 6.378680 6.583824 6.982210 5.723355 6.360285 5.067156 4.965907 4.080515 5.085944 7.122533 7.008234 6.589754 6.813081 7.600866 6.098842 0.000000 3.085112 2.282224 7.439559 4.620432 4.332052 6.736259 6.714157 5.336487 6.634812 3.180797 3.519962 6.567052 6.349063 5.994585 6.332293 6.518771 5.891427 6.576694 5.153317 5.429758 4.526547 5.460806 7.088547 7.055763 6.615828 7.021637 7.875178 6.399403 0.985755 0.000000 3.459078 2.416881 8.528053 4.942220 4.917088 7.286376 7.256201 5.739288 7.376845 3.383469 3.681293 7.621312 7.500928 7.259254 7.490283 7.874584 6.630308 7.241778 5.996261 5.679129 4.790975 5.890316 8.030422 7.866437 7.511276 7.535607 8.288828 6.817896 0.964982 1.563842 0.000000 3.988242 3.126011 7.225839 6.326410 6.070070 6.925980 6.450128 6.463839 6.684699 2.784734 3.266554 6.439749 5.700381 4.337722 4.247566 4.578794 2.712695 3.177393 1.725286 4.284615 3.973964 3.588899 4.552564 4.977420 3.795200 5.863696 6.659728 5.255860 4.125391 3.997186 5.054443 0.000000 3.773877 2.223313 7.813445 6.299502 6.123351 7.199979 6.737350 6.543282 7.059929 1.803597 2.326211 6.971704 6.318247 5.107027 5.019784 5.440056 3.126764 3.517808 2.204650 4.228461 3.841538 3.648936 5.235437 5.533271 4.436487 6.171935 6.940315 5.450891 3.473623 3.500953 4.353365 0.982068 0.000000 3.409716 3.198327 6.359872 5.517219 5.183477 6.187302 5.805829 5.669661 5.887481 3.155595 3.716822 5.562161 4.865556 3.637450 3.702125 3.956987 3.018592 3.699696 2.137082 4.160274 3.697115 3.597156 4.300618 4.655735 3.696789 5.460282 6.328793 4.932500 3.758775 3.496643 4.713912 0.980143 1.552845 0.000000 2.758884 3.991873 4.799187 4.044315 3.536804 4.835865 4.690559 4.207535 4.422326 4.346633 4.985508 3.965770 3.434215 2.760231 3.170133 3.304047 4.043045 4.926861 3.454030 4.293939 3.619892 4.052953 4.254367 4.392055 4.016476 4.906221 5.861268 4.585929 3.690004 3.242418 4.571551 2.807643 3.185056 1.833410 0.000000 3.303591 4.852036 4.105391 4.278016 3.761325 4.487426 4.305054 4.227244 3.954679 5.103685 5.766554 3.329148 2.641469 1.777072 2.255650 2.363248 3.900828 4.804556 3.462986 4.367977 3.849311 4.064039 3.539604 3.750240 3.468607 4.490267 5.444653 4.337243 4.641640 4.222724 5.524605 3.161816 3.748628 2.259624 0.983366 0.000000 1.789844 3.645574 4.969621 3.377422 3.071541 4.311229 4.113471 3.552495 4.082546 4.067587 4.830628 4.050214 3.640918 3.181990 3.389944 3.904338 3.835680 4.749254 3.370248 3.503854 2.737039 3.428773 4.181396 4.121942 3.903403 4.312451 5.247384 3.888317 3.252367 3.040684 4.122686 3.010537 3.181471 2.149230 0.984920 1.585488 0.000000 3.889261 6.071325 3.488576 2.830889 1.863716 4.060966 4.536934 3.124762 3.503262 6.735257 7.346084 2.810978 3.069596 3.903105 4.627452 4.479184 6.660083 7.609183 6.267186 6.026544 5.241090 6.180728 5.970591 5.805822 6.139126 5.733734 6.630107 5.750347 4.912155 4.357354 5.415714 5.744900 5.990976 4.770387 2.953144 3.054249 3.051970 0.000000 4.214456 6.660544 2.513985 3.019661 2.163334 3.497842 4.004514 2.998500 2.783801 7.243038 7.908222 1.850193 2.222827 3.369844 4.095842 3.960844 6.558179 7.514699 6.277468 5.983074 5.308849 6.118892 5.469591 5.287427 5.781124 5.270856 6.142480 5.443280 5.645986 5.147551 6.216367 5.971393 6.335497 5.004370 3.183767 2.977269 3.300589 0.978679 0.000000 3.351809 5.265749 3.844048 3.075155 2.214268 4.281053 4.556803 3.376232 3.749081 5.874147 6.475787 3.072071 3.023323 3.401525 4.099729 3.973018 5.856466 6.788616 5.391420 5.464208 4.675184 5.511178 5.431176 5.361563 5.483020 5.472828 6.412517 5.375947 4.277920 3.693034 4.899660 4.784090 5.045527 3.808506 2.006321 2.232721 2.221503 0.973417 1.530389 0.000000 3.990907 3.598560 6.711170 5.019043 4.402599 6.871213 6.948302 5.648971 6.518443 4.268784 4.488686 5.961864 5.692870 5.323337 5.889058 5.651751 6.222557 6.957092 5.406018 6.287357 5.426163 6.164012 6.999451 7.125184 6.653282 7.404203 8.337167 6.958324 2.749819 1.778794 3.269706 4.031995 3.906967 3.345517 2.771720 3.641688 3.107273 3.664307 4.456281 2.957227 0.000000 3.479545 3.619411 5.926145 4.591410 3.960395 6.138206 6.161574 5.087642 5.742716 4.189924 4.565486 5.157820 4.808559 4.355439 4.909850 4.711764 5.443417 6.225495 4.669075 5.611025 4.794633 5.439821 6.045169 6.191225 5.736305 6.562883 7.508848 6.163501 2.959758 2.129305 3.674218 3.429396 3.483867 2.610284 1.810141 2.663765 2.276285 3.154521 3.812931 2.298132 0.979274 0.000000 0.979237 2.660075 6.605293 3.213444 3.334194 5.027582 4.861138 3.737709 5.166619 3.377758 4.175597 5.648396 5.480003 5.269207 5.345731 6.035137 4.748841 5.516200 4.332462 3.439973 2.476417 3.741548 5.741416 5.463720 5.316288 5.055222 5.831105 4.370459 1.820225 2.246449 2.484641 3.953994 3.548654 3.431146 2.967119 3.725330 2.141459 4.128896 4.643953 3.549330 3.461259 3.161848 0.000000 4.300605 4.392137 6.453632 4.769305 4.060991 6.760754 6.973526 5.457275 6.377017 5.136958 5.381116 5.756634 5.630999 5.545058 6.205586 5.890300 6.933093 7.720777 6.172821 6.781107 5.879501 6.751393 7.428382 7.491220 7.188326 7.656684 8.592187 7.292683 3.240927 2.293251 3.592441 4.897157 4.815333 4.130442 3.186489 3.964676 3.493595 3.201699 4.084716 2.710819 0.965552 1.539258 3.820724 0.000000 0.985683 4.208962 5.451564 1.772392 2.103295 3.526737 3.490166 2.170485 3.746082 4.849398 5.691054 4.501602 4.521981 4.746073 4.833444 5.630726 5.065602 5.939461 4.868611 3.328256 2.411222 3.839158 5.279708 4.812605 5.108980 4.091292 4.869131 3.622847 3.264539 3.465684 3.788667 4.827525 4.682009 4.140951 3.088910 3.537576 2.182416 3.369490 3.682921 3.062679 4.223588 3.743744 1.577153 4.314207 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:.7417,.4465,1.5413;3.9981,-.1113,.8183;-3.9718,1.8361,-1.7677;-1.155,2.3915,1.9633;-1.0415,2.7643,1.0642;-3.3904,.8115,1.454;-3.1255,-.1315,1.4753;-1.9577,1.8299,1.8781;-3.4139,1.0478,.5046;4.2558,-1.0192,.5461;5.1556,-.9334,.208;-3.2053,1.6007,-1.2308;-2.7469,.8726,-1.7102;-1.6657,-.3547,-2.348;-1.7862,-1.2563,-1.9493;-1.6516,-.4806,-3.305;.7096,-3.3341,-.4772;1.0894,-4.2189,-.5389;1.3762,-2.7169,-.8733;.0204,-2.166,1.9798;.335,-1.2431,1.8663;.3038,-2.6269,1.1635;-1.9349,-2.7421,-1.1314;-2.2866,-2.4882,-.2533;-1.0094,-3.0102,-.9512;-2.6236,-1.8753,1.4496;-3.1483,-2.4618,2.0085;-1.682,-1.9962,1.7354;3.2995,1.4829,1.2097;3.1563,1.9597,.3589;3.7749,2.0907,1.7891;2.4304,-1.5036,-1.5003;3.0994,-1.3437,-.7994;1.8448,-.7182,-1.4674;.6427,.6417,-1.2089;-.1725,.2869,-1.6293;.5616,.4913,-.2389;-.8911,3.1247,-.7582;-1.7559,2.7224,-.9774;-.2556,2.4206,-.9772;2.6861,2.5134,-1.2648;1.942,1.889,-1.3888;1.6355,.8448,1.5798;2.2687,3.382,-1.2057;.1035,1.1557,1.7889; 0.3157490 0.2502696 0.2007699 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.39D-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 -1147.22847380127 -1147.22847380 1 1.143312522019e+03 -5.611734364676e+03 1.871167570911e+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. 13747 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.57D+01 1.57D+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= 2.02D+00 1.71D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.11D-02 1.34D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.88D-05 5.77D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.80D-08 2.17D-05. 74 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.10D-10 6.32D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.98D-14 2.61D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 7.51D-16 3.18D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 9.74D-16 4.26D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 7.86D-16 3.55D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 2.90D-15 6.01D-09. 2 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 3.08D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 768 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.618 -0.656 170.292 0.770 -0.815 164.202 158.730 -0.826 158.100 0.553 -0.421 151.879 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19596.100S Thu Jul 18 21:44:36 2024 -19.13207 -19.13029 -19.12930 -19.12746 -19.12725 -19.12665 -19.12322 -19.12186 -19.11776 -19.11660 -19.11523 -19.11230 -19.11163 -19.11073 -19.11027 -1.03099 -1.02665 -1.02202 -1.01800 -1.01617 -1.01560 -1.01272 -1.01003 -1.00451 -1.00207 -1.00027 -0.99698 -0.99178 -0.98957 -0.98578 -0.55015 -0.54349 -0.53860 -0.53756 -0.53730 -0.53541 -0.53254 -0.52939 -0.52723 -0.52620 -0.52520 -0.52382 -0.52224 -0.51937 -0.51730 -0.44377 -0.43471 -0.42729 -0.42575 -0.41742 -0.41208 -0.40751 -0.40301 -0.40104 -0.39306 -0.39046 -0.38209 -0.37850 -0.37704 -0.36409 -0.33188 -0.33074 -0.32856 -0.32652 -0.32570 -0.32524 -0.32393 -0.32195 -0.32074 -0.31856 -0.31755 -0.31554 -0.31380 -0.31289 -0.30985 -0.00223 0.02374 0.03147 0.04246 0.05506 0.06167 0.06738 0.07356 0.08496 0.09176 0.09953 0.10462 0.10977 0.11188 0.11448 0.11703 0.12049 0.13158 0.13676 0.14007 0.14521 0.14808 0.15164 0.15885 0.16260 0.16494 0.17261 0.17608 0.18146 0.18430 0.18454 0.18709 0.18847 0.20004 0.20418 0.20613 0.20731 0.21130 0.21766 0.22099 0.22701 0.23097 0.23441 0.23491 0.24107 0.24683 0.24868 0.25164 0.25621 0.25857 0.26043 0.26424 0.26751 0.26986 0.27429 0.27566 0.27704 0.27998 0.28276 0.28584 0.28993 0.29498 0.30004 0.30111 0.30280 0.30470 0.30737 0.31458 0.31906 0.31952 0.33117 0.34162 0.34739 0.35927 0.37154 0.39192 0.39529 0.41123 0.41914 0.43985 0.45078 0.45424 0.46189 0.46632 0.47814 0.48662 0.50600 0.51093 0.52041 0.52277 0.53208 0.53624 0.54104 0.54507 0.55582 0.56376 0.56765 0.57575 0.58064 0.58926 0.59257 0.59924 0.61127 0.61300 0.62767 0.62987 0.63437 0.64604 0.65160 0.65614 0.66209 0.66696 0.67542 0.67888 0.68291 0.68827 0.69765 0.72179 0.72971 0.78947 0.94957 0.95792 0.96176 0.96545 0.97650 0.98544 0.98602 0.99099 0.99611 0.99863 1.01015 1.01481 1.01997 1.02438 1.03128 1.04390 1.04649 1.05522 1.05861 1.06074 1.06820 1.07049 1.07560 1.08036 1.08527 1.08601 1.09336 1.10010 1.10340 1.10785 1.11394 1.11599 1.11836 1.12293 1.12867 1.13374 1.14104 1.14297 1.15369 1.15935 1.16241 1.17557 1.18169 1.20009 1.22134 1.24308 1.25286 1.26007 1.27155 1.27871 1.28709 1.29036 1.30107 1.30757 1.30936 1.31139 1.31689 1.32427 1.33756 1.34119 1.34908 1.35194 1.36666 1.36721 1.37313 1.38405 1.39454 1.40362 1.40758 1.41696 1.42673 1.43229 1.43511 1.44592 1.45349 1.45647 1.46138 1.47525 1.48425 1.48999 1.50538 1.50947 1.52283 1.53226 1.54136 1.55278 1.57079 1.57281 1.58763 1.58938 1.59649 1.60622 1.61257 1.62201 1.62952 1.63714 1.64145 1.65160 1.65412 1.66206 1.68056 1.68626 1.69615 1.70792 1.71091 1.72326 1.73381 1.74044 1.74778 1.76820 1.77347 1.78608 1.79409 1.80606 1.81190 1.82427 1.83809 1.84809 1.86414 1.91321 2.03026 2.03620 2.03772 2.04396 2.04604 2.05760 2.06309 2.18569 2.21823 2.25707 2.26470 2.28247 2.28613 2.28943 2.29958 2.32242 2.32730 2.33281 2.34841 2.35882 2.37177 2.37840 2.39254 2.40493 2.42695 2.45111 2.46217 2.47082 2.48497 2.49566 2.55789 2.56378 2.57857 2.59159 2.60645 2.61695 2.62933 2.67860 2.69306 2.70001 2.71402 2.72120 2.72784 2.73313 2.73986 2.74888 2.75522 2.76361 2.76938 2.78276 2.79054 2.81596 2.82183 2.82433 2.84291 2.86128 2.86523 2.88037 2.92756 2.95126 3.07500 3.07786 3.08085 3.08197 3.09124 3.09487 3.09655 3.10356 3.10458 3.11103 3.12021 3.12249 3.12512 3.13123 3.13703 3.14146 3.14282 3.14832 3.15536 3.16046 3.16132 3.16821 3.17322 3.17503 3.17736 3.18019 3.18364 3.18832 3.20757 3.23571 3.29414 3.29947 3.29982 3.31229 3.31829 3.32413 3.32947 3.33912 3.34406 3.34699 3.36000 3.36258 3.36918 3.37567 3.39901 3.68643 3.69017 3.70225 3.71037 3.71407 3.72155 3.72535 3.72956 3.73934 3.74715 3.75444 3.76877 3.77773 3.80767 3.86180 3.90445 3.91052 3.91960 3.92380 3.92733 3.93158 3.93835 3.94087 3.95071 3.95172 3.96338 3.96749 3.98391 3.98920 4.01412 5.00427 5.01474 5.01846 5.02791 5.03457 5.03823 5.03954 5.04724 5.05697 5.05819 5.06250 5.07862 5.08780 5.13376 5.21616 5.36839 5.39252 5.40171 5.40562 5.41182 5.42989 5.44712 5.46532 5.47223 5.47948 5.48435 5.50731 5.51786 5.52817 5.57993 5.64702 5.66120 5.66416 5.66831 5.67336 5.67832 5.68879 5.71345 5.73661 5.73876 5.74739 5.76985 5.77811 5.78140 5.78861 49.87858 49.88948 49.89780 49.91004 49.91907 49.92086 49.93131 49.93479 49.93813 49.94063 49.94572 49.95883 49.96906 49.98024 49.99255 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 -0.909716 0.426254 0.347136 -0.810999 0.378212 -0.769302 0.395425 0.401943 0.375030 -0.756903 0.326143 -0.748031 0.409766 -0.795169 0.435777 0.339629 -0.783433 0.349129 0.425697 -0.758601 0.390941 0.381556 -0.751991 0.372572 0.390373 -0.766122 0.339785 0.417438 -0.748951 0.404077 0.353060 -0.801900 0.406558 0.393087 -0.890480 0.494099 0.459228 -0.721175 0.374043 0.346592 -0.689769 0.363245 0.433114 0.317313 0.455320 -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 -0.021282 -0.030844 0.001154 -0.004506 0.008871 -0.019764 -0.008608 0.013895 0.010954 -0.008899 0.008187 -0.002254 0.062847 -0.000540 -0.009211 0.00000 8.83359488e-01 -2.12548131e-01 -2.20286830e+00 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF233/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/ CONF233 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1450.0593255907 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) -0.0484638757 PCM SMD-Coulomb. 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0.3157490 0.2502696 0.2007699 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.39D-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 -1147.22847380126 -1147.22847380124 0.000000000025 -1147.22847380 2 1.143312540031e+03 -5.611734397760e+03 1.871167585984e+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. PT358.600S Thu Jul 18 21:45:01 2024 -19.13207 -19.13029 -19.12930 -19.12746 -19.12725 -19.12665 -19.12322 -19.12186 -19.11775 -19.11660 -19.11523 -19.11230 -19.11163 -19.11073 -19.11027 -1.03099 -1.02665 -1.02202 -1.01800 -1.01617 -1.01560 -1.01272 -1.01003 -1.00451 -1.00207 -1.00027 -0.99698 -0.99178 -0.98957 -0.98578 -0.55015 -0.54349 -0.53860 -0.53756 -0.53730 -0.53541 -0.53254 -0.52939 -0.52723 -0.52620 -0.52520 -0.52382 -0.52224 -0.51937 -0.51730 -0.44377 -0.43471 -0.42729 -0.42575 -0.41742 -0.41208 -0.40751 -0.40301 -0.40104 -0.39306 -0.39046 -0.38209 -0.37850 -0.37704 -0.36409 -0.33188 -0.33074 -0.32856 -0.32652 -0.32570 -0.32524 -0.32393 -0.32195 -0.32074 -0.31856 -0.31755 -0.31554 -0.31380 -0.31289 -0.30985 -0.00223 0.02374 0.03147 0.04246 0.05506 0.06167 0.06738 0.07356 0.08496 0.09176 0.09953 0.10462 0.10977 0.11188 0.11448 0.11703 0.12049 0.13158 0.13676 0.14007 0.14521 0.14808 0.15164 0.15885 0.16260 0.16494 0.17261 0.17608 0.18146 0.18430 0.18454 0.18709 0.18847 0.20004 0.20418 0.20613 0.20731 0.21130 0.21766 0.22099 0.22701 0.23097 0.23441 0.23491 0.24107 0.24683 0.24868 0.25164 0.25621 0.25857 0.26043 0.26424 0.26751 0.26986 0.27429 0.27566 0.27704 0.27998 0.28276 0.28584 0.28993 0.29498 0.30004 0.30111 0.30280 0.30470 0.30737 0.31458 0.31906 0.31952 0.33117 0.34162 0.34739 0.35927 0.37154 0.39192 0.39529 0.41123 0.41914 0.43985 0.45078 0.45424 0.46189 0.46632 0.47814 0.48662 0.50600 0.51093 0.52041 0.52277 0.53208 0.53624 0.54104 0.54507 0.55582 0.56376 0.56765 0.57575 0.58064 0.58926 0.59257 0.59924 0.61127 0.61300 0.62767 0.62987 0.63437 0.64604 0.65160 0.65614 0.66209 0.66696 0.67542 0.67888 0.68291 0.68827 0.69765 0.72179 0.72971 0.78947 0.94957 0.95792 0.96176 0.96545 0.97650 0.98544 0.98602 0.99099 0.99611 0.99863 1.01015 1.01481 1.01997 1.02438 1.03128 1.04390 1.04649 1.05522 1.05861 1.06074 1.06820 1.07049 1.07560 1.08036 1.08527 1.08601 1.09336 1.10010 1.10340 1.10785 1.11394 1.11599 1.11836 1.12293 1.12867 1.13374 1.14104 1.14297 1.15369 1.15935 1.16241 1.17557 1.18169 1.20009 1.22134 1.24308 1.25286 1.26007 1.27155 1.27871 1.28709 1.29036 1.30107 1.30757 1.30936 1.31139 1.31689 1.32427 1.33756 1.34119 1.34908 1.35194 1.36666 1.36721 1.37313 1.38405 1.39454 1.40362 1.40758 1.41696 1.42673 1.43229 1.43511 1.44592 1.45349 1.45647 1.46138 1.47525 1.48425 1.48999 1.50538 1.50947 1.52283 1.53226 1.54136 1.55278 1.57079 1.57281 1.58763 1.58938 1.59649 1.60622 1.61257 1.62201 1.62952 1.63714 1.64145 1.65160 1.65412 1.66206 1.68056 1.68626 1.69615 1.70792 1.71091 1.72326 1.73381 1.74044 1.74778 1.76820 1.77347 1.78608 1.79409 1.80606 1.81190 1.82427 1.83809 1.84809 1.86414 1.91321 2.03026 2.03620 2.03772 2.04396 2.04604 2.05760 2.06309 2.18569 2.21823 2.25707 2.26470 2.28247 2.28613 2.28943 2.29958 2.32242 2.32730 2.33281 2.34841 2.35882 2.37177 2.37840 2.39254 2.40493 2.42695 2.45111 2.46217 2.47082 2.48497 2.49566 2.55789 2.56378 2.57857 2.59159 2.60645 2.61695 2.62933 2.67860 2.69306 2.70001 2.71402 2.72120 2.72784 2.73313 2.73986 2.74888 2.75522 2.76361 2.76938 2.78276 2.79054 2.81596 2.82183 2.82433 2.84291 2.86128 2.86523 2.88037 2.92756 2.95126 3.07500 3.07786 3.08085 3.08197 3.09124 3.09487 3.09655 3.10356 3.10458 3.11103 3.12021 3.12249 3.12512 3.13123 3.13703 3.14146 3.14282 3.14832 3.15536 3.16046 3.16132 3.16821 3.17322 3.17503 3.17736 3.18019 3.18364 3.18832 3.20757 3.23571 3.29414 3.29947 3.29982 3.31229 3.31829 3.32413 3.32947 3.33912 3.34406 3.34699 3.36000 3.36258 3.36918 3.37567 3.39901 3.68643 3.69017 3.70225 3.71037 3.71407 3.72155 3.72535 3.72956 3.73934 3.74715 3.75444 3.76877 3.77773 3.80767 3.86180 3.90445 3.91052 3.91960 3.92380 3.92733 3.93158 3.93835 3.94087 3.95071 3.95172 3.96338 3.96749 3.98391 3.98920 4.01412 5.00427 5.01474 5.01846 5.02791 5.03457 5.03823 5.03954 5.04724 5.05697 5.05819 5.06250 5.07862 5.08780 5.13376 5.21616 5.36839 5.39252 5.40171 5.40562 5.41182 5.42989 5.44712 5.46532 5.47223 5.47948 5.48435 5.50731 5.51786 5.52817 5.57993 5.64702 5.66120 5.66416 5.66831 5.67336 5.67832 5.68879 5.71345 5.73661 5.73876 5.74739 5.76985 5.77811 5.78140 5.78861 49.87858 49.88948 49.89780 49.91004 49.91907 49.92086 49.93131 49.93479 49.93813 49.94063 49.94572 49.95883 49.96906 49.98024 49.99255 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 -0.909715 0.426255 0.347136 -0.810998 0.378212 -0.769302 0.395425 0.401942 0.375030 -0.756904 0.326143 -0.748031 0.409766 -0.795170 0.435777 0.339629 -0.783434 0.349129 0.425697 -0.758601 0.390941 0.381555 -0.751991 0.372572 0.390373 -0.766122 0.339785 0.417438 -0.748950 0.404077 0.353060 -0.801901 0.406559 0.393088 -0.890480 0.494099 0.459228 -0.721175 0.374043 0.346592 -0.689769 0.363245 0.433114 0.317313 0.455320 0.00000 2.2453 -0.5402 -5.5991 6.0567 -86.0338 -106.2402 -109.9385 15.4031 23.0818 -6.6437 14.7037 -5.5027 -9.2010 15.4031 23.0818 -6.6437 86.6415 -73.6867 -69.7813 51.6677 31.1655 -9.4208 -38.3285 -0.6469 -3.5760 82.2850 -2714.5207 -2343.4087 -1290.9932 79.3401 345.5217 71.1991 -48.0930 193.6190 -29.1825 -886.4232 -775.8096 -744.6721 -77.4089 -1.4020 105.1522 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF233 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2284738 RMSD=6.789e-09 Dipole=-0.2180789,-1.8009298,1.545063 Quadrupole=-5.6999117,5.5545873,0.1453244,-3.1310541,10.8230296,19.568564 PG=C01 [X(H30O15)] 0 0.3096333467 1.7347792477 0.1767684747 0 -0.5370591975 2.0829585406 3.4324919696 0 2.2715195477 -2.8356486154 -3.0418824129 0 2.4139747992 1.6403501343 -1.5899731881 0 2.8062175346 0.8548362551 -1.1546212873 0 1.0792647811 0.3231588134 -3.6481980276 0 0.1147545227 0.3673943632 -3.4819006277 0 1.936931084 1.2597909627 -2.3610263632 0 1.3509068754 -0.5636738168 -3.3358772511 0 -1.4553286526 1.8505862163 3.6923364034 0 -1.4457159858 1.8323605056 4.6571677161 0 1.9431345519 -2.0942055508 -2.5188645993 0 1.1915242355 -2.4442488086 -1.9871399264 0 -0.1116911528 -2.7726965294 -0.8575268881 0 -1.011011051 -2.4961909976 -1.1755892642 0 -0.2036966863 -3.6783578348 -0.5364021354 0 -3.3743472002 -0.429202186 0.5140277527 0 -4.2892835888 -0.4216514885 0.8205266294 0 -2.8112862741 -0.5431447423 1.3215995683 0 -2.2341316844 1.7382994654 -0.8563000853 0 -1.3428592946 1.7956411567 -0.4489222987 0 -2.6906578682 1.0311921862 -0.3557300022 0 -2.5037033101 -1.8726878037 -1.7063279595 0 -2.2486249017 -1.1434680483 -2.3082409638 0 -2.8673028437 -1.4175594891 -0.9178999072 0 -1.6676010993 0.3918394619 -3.1415806107 0 -2.2198563273 0.7077555391 -3.8674512897 0 -1.8900982237 0.9615366349 -2.361359347 0 1.1025878018 2.3289184873 2.7738103554 0 1.6214533862 1.511750155 2.9601656914 0 1.6397117887 3.0711281377 3.0768173728 0 -1.6848867692 -0.7082753775 2.6179662761 0 -1.6165030856 0.1821277015 3.0265790502 0 -0.8478401173 -0.816938602 2.1197433923 0 0.6127311803 -0.8767408921 1.0131513607 0 0.3546706057 -1.5635097098 0.3583516129 0 0.4361089972 0.0009344212 0.6025924799 0 3.215773907 -0.789503542 -0.3788322061 0 2.9080444698 -1.3060967389 -1.1510020616 0 2.4613966381 -0.8344973022 0.2347075948 0 2.2767694018 -0.1358156731 3.1022755239 0 1.7329478489 -0.537891851 2.3940585399 0 0.617065271 2.0902883969 1.0358397617 0 3.1793156111 -0.1591771893 2.7599947749 0 1.0683400754 1.8060980229 -0.4484098615 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:.3096,1.7348,.1768;-.5371,2.083,3.4325;2.2715,-2.8356,-3.0419;2.414,1.6403,-1.59;2.8062,.8548,-1.1546;1.0793,.3232,-3.6482;.1148,.3674,-3.4819;1.9369,1.2598,-2.361;1.3509,-.5637,-3.3359;-1.4553,1.8506,3.6923;-1.4457,1.8324,4.6572;1.9431,-2.0942,-2.5189;1.1915,-2.4442,-1.9871;-.1117,-2.7727,-.8575;-1.011,-2.4962,-1.1756;-.2037,-3.6784,-.5364;-3.3743,-.4292,.514;-4.2893,-.4217,.8205;-2.8113,-.5431,1.3216;-2.2341,1.7383,-.8563;-1.3429,1.7956,-.4489;-2.6907,1.0312,-.3557;-2.5037,-1.8727,-1.7063;-2.2486,-1.1435,-2.3082;-2.8673,-1.4176,-.9179;-1.6676,.3918,-3.1416;-2.2199,.7078,-3.8675;-1.8901,.9615,-2.3614;1.1026,2.3289,2.7738;1.6215,1.5117,2.9602;1.6397,3.0711,3.0768;-1.6849,-.7083,2.618;-1.6165,.1821,3.0266;-.8478,-.8169,2.1197;.6127,-.8767,1.0132;.3547,-1.5635,.3584;.4361,.0009,.6026;3.2158,-.7895,-.3788;2.908,-1.3061,-1.151;2.4614,-.8345,.2347;2.2768,-.1358,3.1023;1.7329,-.5379,2.3941;.6171,2.0903,1.0358;3.1793,-.1592,2.76;1.0683,1.8061,-.4484; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF233/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/ CONF233 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1450.0593255907 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) -0.0484638757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.381989 0.000000 5.924316 8.602228 0.000000 2.749281 5.842060 4.707749 0.000000 2.963078 5.807529 4.179394 0.980009 0.000000 4.149141 7.472989 3.430329 2.784373 3.079443 0.000000 3.910701 7.153799 3.886481 3.238243 3.591351 0.979741 0.000000 3.051903 6.353195 4.165110 0.983320 1.541123 1.808226 2.317986 0.000000 4.325022 7.508655 2.468973 3.005997 2.981271 0.978676 1.554440 2.149135 0.000000 3.935444 0.982209 9.011099 6.551221 6.530336 7.914584 7.492309 6.964170 7.943513 0.000000 4.812977 1.545408 9.740817 7.345805 7.267144 8.810920 8.415796 7.811862 8.800616 0.965051 0.000000 4.959424 7.682363 0.964947 3.877040 3.361982 2.804517 3.214014 3.357714 1.833240 8.104934 8.854246 0.000000 4.787954 7.270214 1.559508 4.282064 3.766203 3.229591 3.361410 3.796753 2.319711 7.596571 8.330141 0.984977 0.000000 4.643772 6.493272 3.233429 5.137163 4.664917 4.334806 4.098632 4.766374 3.627836 6.624301 7.307396 2.728132 1.755641 0.000000 4.634014 6.513651 3.791212 5.386392 5.079474 4.293225 3.845327 4.919657 3.739000 6.541299 7.276426 3.270009 2.347866 0.993174 0.000000 5.483992 7.004000 3.621365 6.020870 5.476461 5.228900 5.014527 5.683032 4.467114 7.072343 7.673578 3.323940 2.360997 0.965302 1.567748 0.000000 4.285822 4.783157 7.093045 6.497272 6.529359 6.142054 5.364312 6.271229 6.096546 4.356801 5.099009 6.343996 5.582422 4.244768 3.565474 4.659768 0.000000 5.120025 5.212928 7.986847 7.415931 7.475076 7.024639 6.207175 7.191333 7.007682 4.630514 5.280744 7.265811 6.481755 5.078932 4.362942 5.398093 0.964939 0.000000 4.029853 4.065021 7.080287 6.367751 6.296219 6.370695 5.697755 6.273586 6.246308 3.631661 4.316691 6.305511 5.530321 4.123992 3.645728 4.481211 0.991056 1.565347 0.000000 2.745539 4.625212 6.782232 4.706672 5.125878 4.558060 3.780268 4.459926 4.929491 4.616193 5.570348 5.907772 5.523371 4.985363 4.419149 5.793546 2.806413 3.420641 3.206453 0.000000 1.768029 3.974574 6.421528 3.929366 4.312536 4.274372 3.655610 3.834097 4.599701 4.143150 5.107258 5.496665 5.173575 4.748941 4.365546 5.591959 3.162933 3.899911 3.280388 0.981637 0.000000 3.127353 4.482725 6.840400 5.286937 5.557425 5.055094 4.252518 5.048569 5.268693 4.310950 5.226939 5.993271 5.459993 4.623034 3.991969 5.328929 1.832119 2.459662 2.303589 0.979279 1.552298 0.000000 4.947195 6.776599 5.051114 6.044711 5.994917 4.629283 3.876461 5.473599 4.384857 6.641343 7.439140 4.525887 3.749699 2.692991 1.702519 3.149476 2.787768 3.417426 3.321240 3.719468 4.047872 3.208050 0.000000 4.583041 6.804065 4.881947 5.477717 5.556572 3.875736 3.040682 4.826730 3.787985 6.752822 7.616898 4.303384 3.691851 3.053759 2.155098 3.707669 3.121318 3.804536 3.721924 3.226907 3.593861 2.955814 0.979350 0.000000 4.607436 6.050584 5.738447 6.139575 6.116261 5.104902 4.318892 5.686078 4.936500 5.824837 6.607894 5.114807 4.321046 3.071390 2.162330 3.514477 1.812281 2.456825 2.404807 3.219339 3.587273 2.518655 0.980288 1.546265 0.000000 4.089546 6.881601 5.093456 4.541533 4.917055 2.794038 1.814719 3.788833 3.172089 6.991096 7.933776 4.427822 4.189359 4.201434 3.554849 5.049404 4.117106 4.820091 4.701296 2.712272 3.053936 3.035849 2.808398 1.840981 3.107727 0.000000 4.879427 7.616571 5.780115 5.246811 5.713361 3.328691 2.390586 4.455664 3.827460 7.683811 8.633259 5.196168 5.010810 5.061378 4.355766 5.865047 4.671497 5.247402 5.370362 3.182649 3.693096 3.557872 3.377826 2.420536 3.692696 0.965234 0.000000 3.446566 6.054504 5.674574 4.425028 4.850050 3.298575 2.372352 3.838634 3.712151 6.134058 7.086292 4.904696 4.608233 4.400993 3.759618 5.263368 3.522073 4.218258 4.083729 1.728272 2.156992 2.160624 2.972946 2.135979 2.949339 0.991365 1.562517 0.000000 2.779641 1.784040 7.865204 4.608304 4.528559 6.727987 6.630031 5.310905 6.764395 2.759607 3.207407 6.948594 6.742231 6.378680 6.583824 6.982210 5.723355 6.360285 5.067156 4.965907 4.080515 5.085944 7.122533 7.008234 6.589754 6.813081 7.600866 6.098842 0.000000 3.085112 2.282224 7.439559 4.620432 4.332052 6.736259 6.714157 5.336487 6.634812 3.180797 3.519962 6.567052 6.349063 5.994585 6.332293 6.518771 5.891427 6.576694 5.153317 5.429758 4.526547 5.460806 7.088547 7.055763 6.615828 7.021637 7.875178 6.399403 0.985755 0.000000 3.459078 2.416881 8.528053 4.942220 4.917088 7.286376 7.256201 5.739288 7.376845 3.383469 3.681293 7.621312 7.500928 7.259254 7.490283 7.874584 6.630308 7.241778 5.996261 5.679129 4.790975 5.890316 8.030422 7.866437 7.511276 7.535607 8.288828 6.817896 0.964982 1.563842 0.000000 3.988242 3.126011 7.225839 6.326410 6.070070 6.925980 6.450128 6.463839 6.684699 2.784734 3.266554 6.439749 5.700381 4.337722 4.247566 4.578794 2.712695 3.177393 1.725286 4.284615 3.973964 3.588899 4.552564 4.977420 3.795200 5.863696 6.659728 5.255860 4.125391 3.997186 5.054443 0.000000 3.773877 2.223313 7.813445 6.299502 6.123351 7.199979 6.737350 6.543282 7.059929 1.803597 2.326211 6.971704 6.318247 5.107027 5.019784 5.440056 3.126764 3.517808 2.204650 4.228461 3.841538 3.648936 5.235437 5.533271 4.436487 6.171935 6.940315 5.450891 3.473623 3.500953 4.353365 0.982068 0.000000 3.409716 3.198327 6.359872 5.517219 5.183477 6.187302 5.805829 5.669661 5.887481 3.155595 3.716822 5.562161 4.865556 3.637450 3.702125 3.956987 3.018592 3.699696 2.137082 4.160274 3.697115 3.597156 4.300618 4.655735 3.696789 5.460282 6.328793 4.932500 3.758775 3.496643 4.713912 0.980143 1.552845 0.000000 2.758884 3.991873 4.799187 4.044315 3.536804 4.835865 4.690559 4.207535 4.422326 4.346633 4.985508 3.965770 3.434215 2.760231 3.170133 3.304047 4.043045 4.926861 3.454030 4.293939 3.619892 4.052953 4.254367 4.392055 4.016476 4.906221 5.861268 4.585929 3.690004 3.242418 4.571551 2.807643 3.185056 1.833410 0.000000 3.303591 4.852036 4.105391 4.278016 3.761325 4.487426 4.305054 4.227244 3.954679 5.103685 5.766554 3.329148 2.641469 1.777072 2.255650 2.363248 3.900828 4.804556 3.462986 4.367977 3.849311 4.064039 3.539604 3.750240 3.468607 4.490267 5.444653 4.337243 4.641640 4.222724 5.524605 3.161816 3.748628 2.259624 0.983366 0.000000 1.789844 3.645574 4.969621 3.377422 3.071541 4.311229 4.113471 3.552495 4.082546 4.067587 4.830628 4.050214 3.640918 3.181990 3.389944 3.904338 3.835680 4.749254 3.370248 3.503854 2.737039 3.428773 4.181396 4.121942 3.903403 4.312451 5.247384 3.888317 3.252367 3.040684 4.122686 3.010537 3.181471 2.149230 0.984920 1.585488 0.000000 3.889261 6.071325 3.488576 2.830889 1.863716 4.060966 4.536934 3.124762 3.503262 6.735257 7.346084 2.810978 3.069596 3.903105 4.627452 4.479184 6.660083 7.609183 6.267186 6.026544 5.241090 6.180728 5.970591 5.805822 6.139126 5.733734 6.630107 5.750347 4.912155 4.357354 5.415714 5.744900 5.990976 4.770387 2.953144 3.054249 3.051970 0.000000 4.214456 6.660544 2.513985 3.019661 2.163334 3.497842 4.004514 2.998500 2.783801 7.243038 7.908222 1.850193 2.222827 3.369844 4.095842 3.960844 6.558179 7.514699 6.277468 5.983074 5.308849 6.118892 5.469591 5.287427 5.781124 5.270856 6.142480 5.443280 5.645986 5.147551 6.216367 5.971393 6.335497 5.004370 3.183767 2.977269 3.300589 0.978679 0.000000 3.351809 5.265749 3.844048 3.075155 2.214268 4.281053 4.556803 3.376232 3.749081 5.874147 6.475787 3.072071 3.023323 3.401525 4.099729 3.973018 5.856466 6.788616 5.391420 5.464208 4.675184 5.511178 5.431176 5.361563 5.483020 5.472828 6.412517 5.375947 4.277920 3.693034 4.899660 4.784090 5.045527 3.808506 2.006321 2.232721 2.221503 0.973417 1.530389 0.000000 3.990907 3.598560 6.711170 5.019043 4.402599 6.871213 6.948302 5.648971 6.518443 4.268784 4.488686 5.961864 5.692870 5.323337 5.889058 5.651751 6.222557 6.957092 5.406018 6.287357 5.426163 6.164012 6.999451 7.125184 6.653282 7.404203 8.337167 6.958324 2.749819 1.778794 3.269706 4.031995 3.906967 3.345517 2.771720 3.641688 3.107273 3.664307 4.456281 2.957227 0.000000 3.479545 3.619411 5.926145 4.591410 3.960395 6.138206 6.161574 5.087642 5.742716 4.189924 4.565486 5.157820 4.808559 4.355439 4.909850 4.711764 5.443417 6.225495 4.669075 5.611025 4.794633 5.439821 6.045169 6.191225 5.736305 6.562883 7.508848 6.163501 2.959758 2.129305 3.674218 3.429396 3.483867 2.610284 1.810141 2.663765 2.276285 3.154521 3.812931 2.298132 0.979274 0.000000 0.979237 2.660075 6.605293 3.213444 3.334194 5.027582 4.861138 3.737709 5.166619 3.377758 4.175597 5.648396 5.480003 5.269207 5.345731 6.035137 4.748841 5.516200 4.332462 3.439973 2.476417 3.741548 5.741416 5.463720 5.316288 5.055222 5.831105 4.370459 1.820225 2.246449 2.484641 3.953994 3.548654 3.431146 2.967119 3.725330 2.141459 4.128896 4.643953 3.549330 3.461259 3.161848 0.000000 4.300605 4.392137 6.453632 4.769305 4.060991 6.760754 6.973526 5.457275 6.377017 5.136958 5.381116 5.756634 5.630999 5.545058 6.205586 5.890300 6.933093 7.720777 6.172821 6.781107 5.879501 6.751393 7.428382 7.491220 7.188326 7.656684 8.592187 7.292683 3.240927 2.293251 3.592441 4.897157 4.815333 4.130442 3.186489 3.964676 3.493595 3.201699 4.084716 2.710819 0.965552 1.539258 3.820724 0.000000 0.985683 4.208962 5.451564 1.772392 2.103295 3.526737 3.490166 2.170485 3.746082 4.849398 5.691054 4.501602 4.521981 4.746073 4.833444 5.630726 5.065602 5.939461 4.868611 3.328256 2.411222 3.839158 5.279708 4.812605 5.108980 4.091292 4.869131 3.622847 3.264539 3.465684 3.788667 4.827525 4.682009 4.140951 3.088910 3.537576 2.182416 3.369490 3.682921 3.062679 4.223588 3.743744 1.577153 4.314207 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:.7417,.4465,1.5413;3.9981,-.1113,.8183;-3.9718,1.8361,-1.7677;-1.155,2.3915,1.9633;-1.0415,2.7643,1.0642;-3.3904,.8115,1.454;-3.1255,-.1315,1.4753;-1.9577,1.8299,1.8781;-3.4139,1.0478,.5046;4.2558,-1.0192,.5461;5.1556,-.9334,.208;-3.2053,1.6007,-1.2308;-2.7469,.8726,-1.7102;-1.6657,-.3547,-2.348;-1.7862,-1.2563,-1.9493;-1.6516,-.4806,-3.305;.7096,-3.3341,-.4772;1.0894,-4.2189,-.5389;1.3762,-2.7169,-.8733;.0204,-2.166,1.9798;.335,-1.2431,1.8663;.3038,-2.6269,1.1635;-1.9349,-2.7421,-1.1314;-2.2866,-2.4882,-.2533;-1.0094,-3.0102,-.9512;-2.6236,-1.8753,1.4496;-3.1483,-2.4618,2.0085;-1.682,-1.9962,1.7354;3.2995,1.4829,1.2097;3.1563,1.9597,.3589;3.7749,2.0907,1.7891;2.4304,-1.5036,-1.5003;3.0994,-1.3437,-.7994;1.8448,-.7182,-1.4674;.6427,.6417,-1.2089;-.1725,.2869,-1.6293;.5616,.4913,-.2389;-.8911,3.1247,-.7582;-1.7559,2.7224,-.9774;-.2556,2.4206,-.9772;2.6861,2.5134,-1.2648;1.942,1.889,-1.3888;1.6355,.8448,1.5798;2.2687,3.382,-1.2057;.1035,1.1557,1.7889; 0.3157490 0.2502696 0.2007699 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.39D-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 -1147.22847380126 -1147.22847380124 0.000000000023 -1147.22847380 2 1.143312540031e+03 -5.611734397760e+03 1.871167585984e+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. PT16259.600S Thu Jul 18 22:03:10 2024 -19.13207 -19.13029 -19.12930 -19.12746 -19.12725 -19.12665 -19.12322 -19.12186 -19.11775 -19.11660 -19.11523 -19.11230 -19.11163 -19.11073 -19.11027 -1.03099 -1.02665 -1.02202 -1.01800 -1.01617 -1.01560 -1.01272 -1.01003 -1.00451 -1.00207 -1.00027 -0.99698 -0.99178 -0.98957 -0.98578 -0.55015 -0.54349 -0.53860 -0.53756 -0.53730 -0.53541 -0.53254 -0.52939 -0.52723 -0.52620 -0.52520 -0.52382 -0.52224 -0.51937 -0.51730 -0.44377 -0.43471 -0.42729 -0.42575 -0.41742 -0.41208 -0.40751 -0.40301 -0.40104 -0.39306 -0.39046 -0.38209 -0.37850 -0.37704 -0.36409 -0.33188 -0.33074 -0.32856 -0.32652 -0.32570 -0.32524 -0.32393 -0.32195 -0.32074 -0.31856 -0.31755 -0.31554 -0.31380 -0.31289 -0.30985 -0.00223 0.02374 0.03147 0.04246 0.05506 0.06167 0.06738 0.07356 0.08496 0.09176 0.09953 0.10462 0.10977 0.11188 0.11448 0.11703 0.12049 0.13158 0.13676 0.14007 0.14521 0.14808 0.15164 0.15885 0.16260 0.16494 0.17261 0.17608 0.18146 0.18430 0.18454 0.18709 0.18847 0.20004 0.20418 0.20613 0.20731 0.21130 0.21766 0.22099 0.22701 0.23097 0.23441 0.23491 0.24107 0.24683 0.24868 0.25164 0.25621 0.25857 0.26043 0.26424 0.26751 0.26986 0.27429 0.27566 0.27704 0.27998 0.28276 0.28584 0.28993 0.29498 0.30004 0.30111 0.30280 0.30470 0.30737 0.31458 0.31906 0.31952 0.33117 0.34162 0.34739 0.35927 0.37154 0.39192 0.39529 0.41123 0.41914 0.43985 0.45078 0.45424 0.46189 0.46632 0.47814 0.48662 0.50600 0.51093 0.52041 0.52277 0.53208 0.53624 0.54104 0.54507 0.55582 0.56376 0.56765 0.57575 0.58064 0.58926 0.59257 0.59924 0.61127 0.61300 0.62767 0.62987 0.63437 0.64604 0.65160 0.65614 0.66209 0.66696 0.67542 0.67888 0.68291 0.68827 0.69765 0.72179 0.72971 0.78947 0.94957 0.95792 0.96176 0.96545 0.97650 0.98544 0.98602 0.99099 0.99611 0.99863 1.01015 1.01481 1.01997 1.02438 1.03128 1.04390 1.04649 1.05522 1.05861 1.06074 1.06820 1.07049 1.07560 1.08036 1.08527 1.08601 1.09336 1.10010 1.10340 1.10785 1.11394 1.11599 1.11836 1.12293 1.12867 1.13374 1.14104 1.14297 1.15369 1.15935 1.16241 1.17557 1.18169 1.20009 1.22134 1.24308 1.25286 1.26007 1.27155 1.27871 1.28709 1.29036 1.30107 1.30757 1.30936 1.31139 1.31689 1.32427 1.33756 1.34119 1.34908 1.35194 1.36666 1.36721 1.37313 1.38405 1.39454 1.40362 1.40758 1.41696 1.42673 1.43229 1.43511 1.44592 1.45349 1.45647 1.46138 1.47525 1.48425 1.48999 1.50538 1.50947 1.52283 1.53226 1.54136 1.55278 1.57079 1.57281 1.58763 1.58938 1.59649 1.60622 1.61257 1.62201 1.62952 1.63714 1.64145 1.65160 1.65412 1.66206 1.68056 1.68626 1.69615 1.70792 1.71091 1.72326 1.73381 1.74044 1.74778 1.76820 1.77347 1.78608 1.79409 1.80606 1.81190 1.82427 1.83809 1.84809 1.86414 1.91321 2.03026 2.03620 2.03772 2.04396 2.04604 2.05760 2.06309 2.18569 2.21823 2.25707 2.26470 2.28247 2.28613 2.28943 2.29958 2.32242 2.32730 2.33281 2.34841 2.35882 2.37177 2.37840 2.39254 2.40493 2.42695 2.45111 2.46217 2.47082 2.48497 2.49566 2.55789 2.56378 2.57857 2.59159 2.60645 2.61695 2.62933 2.67860 2.69306 2.70001 2.71402 2.72120 2.72784 2.73313 2.73986 2.74888 2.75522 2.76361 2.76938 2.78276 2.79054 2.81596 2.82183 2.82433 2.84291 2.86128 2.86523 2.88037 2.92756 2.95126 3.07500 3.07786 3.08085 3.08197 3.09124 3.09487 3.09655 3.10356 3.10458 3.11103 3.12021 3.12249 3.12512 3.13123 3.13703 3.14146 3.14282 3.14832 3.15536 3.16046 3.16132 3.16821 3.17322 3.17503 3.17736 3.18019 3.18364 3.18832 3.20757 3.23571 3.29414 3.29947 3.29982 3.31229 3.31829 3.32413 3.32947 3.33912 3.34406 3.34699 3.36000 3.36258 3.36918 3.37567 3.39901 3.68643 3.69017 3.70225 3.71037 3.71407 3.72155 3.72535 3.72956 3.73934 3.74715 3.75444 3.76877 3.77773 3.80767 3.86180 3.90445 3.91052 3.91960 3.92380 3.92733 3.93158 3.93835 3.94087 3.95071 3.95172 3.96338 3.96749 3.98391 3.98920 4.01412 5.00427 5.01474 5.01846 5.02791 5.03457 5.03823 5.03954 5.04724 5.05697 5.05819 5.06250 5.07862 5.08780 5.13376 5.21616 5.36839 5.39252 5.40171 5.40562 5.41182 5.42989 5.44712 5.46532 5.47223 5.47948 5.48435 5.50731 5.51786 5.52817 5.57993 5.64702 5.66120 5.66416 5.66831 5.67336 5.67832 5.68879 5.71345 5.73661 5.73876 5.74739 5.76985 5.77811 5.78140 5.78861 49.87858 49.88948 49.89780 49.91004 49.91907 49.92086 49.93131 49.93479 49.93813 49.94063 49.94572 49.95883 49.96906 49.98024 49.99255 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 -0.909715 0.426255 0.347136 -0.810998 0.378212 -0.769302 0.395425 0.401942 0.375030 -0.756904 0.326143 -0.748031 0.409766 -0.795170 0.435777 0.339629 -0.783434 0.349129 0.425697 -0.758601 0.390941 0.381555 -0.751991 0.372572 0.390373 -0.766122 0.339785 0.417438 -0.748950 0.404077 0.353060 -0.801901 0.406559 0.393088 -0.890480 0.494099 0.459228 -0.721175 0.374043 0.346592 -0.689769 0.363245 0.433114 0.317313 0.455320 0.00000 2.2453 -0.5402 -5.5991 6.0567 -86.0338 -106.2402 -109.9385 15.4031 23.0818 -6.6437 14.7037 -5.5027 -9.2010 15.4031 23.0818 -6.6437 86.6415 -73.6867 -69.7813 51.6677 31.1655 -9.4208 -38.3285 -0.6469 -3.5760 82.2850 -2714.5207 -2343.4087 -1290.9932 79.3401 345.5217 71.1991 -48.0930 193.6190 -29.1825 -886.4232 -775.8096 -744.6721 -77.4089 -1.4020 105.1522 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF233water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2284738 RMSD=6.789e-09 Dipole=-0.2180789,-1.8009298,1.545063 Quadrupole=-5.6999117,5.5545873,0.1453244,-3.1310541,10.8230296,19.568564 PG=C01 [X(H30O15)] 0 0.3096333467 1.7347792477 0.1767684747 0 -0.5370591975 2.0829585406 3.4324919696 0 2.2715195477 -2.8356486154 -3.0418824129 0 2.4139747992 1.6403501343 -1.5899731881 0 2.8062175346 0.8548362551 -1.1546212873 0 1.0792647811 0.3231588134 -3.6481980276 0 0.1147545227 0.3673943632 -3.4819006277 0 1.936931084 1.2597909627 -2.3610263632 0 1.3509068754 -0.5636738168 -3.3358772511 0 -1.4553286526 1.8505862163 3.6923364034 0 -1.4457159858 1.8323605056 4.6571677161 0 1.9431345519 -2.0942055508 -2.5188645993 0 1.1915242355 -2.4442488086 -1.9871399264 0 -0.1116911528 -2.7726965294 -0.8575268881 0 -1.011011051 -2.4961909976 -1.1755892642 0 -0.2036966863 -3.6783578348 -0.5364021354 0 -3.3743472002 -0.429202186 0.5140277527 0 -4.2892835888 -0.4216514885 0.8205266294 0 -2.8112862741 -0.5431447423 1.3215995683 0 -2.2341316844 1.7382994654 -0.8563000853 0 -1.3428592946 1.7956411567 -0.4489222987 0 -2.6906578682 1.0311921862 -0.3557300022 0 -2.5037033101 -1.8726878037 -1.7063279595 0 -2.2486249017 -1.1434680483 -2.3082409638 0 -2.8673028437 -1.4175594891 -0.9178999072 0 -1.6676010993 0.3918394619 -3.1415806107 0 -2.2198563273 0.7077555391 -3.8674512897 0 -1.8900982237 0.9615366349 -2.361359347 0 1.1025878018 2.3289184873 2.7738103554 0 1.6214533862 1.511750155 2.9601656914 0 1.6397117887 3.0711281377 3.0768173728 0 -1.6848867692 -0.7082753775 2.6179662761 0 -1.6165030856 0.1821277015 3.0265790502 0 -0.8478401173 -0.816938602 2.1197433923 0 0.6127311803 -0.8767408921 1.0131513607 0 0.3546706057 -1.5635097098 0.3583516129 0 0.4361089972 0.0009344212 0.6025924799 0 3.215773907 -0.789503542 -0.3788322061 0 2.9080444698 -1.3060967389 -1.1510020616 0 2.4613966381 -0.8344973022 0.2347075948 0 2.2767694018 -0.1358156731 3.1022755239 0 1.7329478489 -0.537891851 2.3940585399 0 0.617065271 2.0902883969 1.0358397617 0 3.1793156111 -0.1591771893 2.7599947749 0 1.0683400754 1.8060980229 -0.4484098615 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:.3096,1.7348,.1768;-.5371,2.083,3.4325;2.2715,-2.8356,-3.0419;2.414,1.6403,-1.59;2.8062,.8548,-1.1546;1.0793,.3232,-3.6482;.1148,.3674,-3.4819;1.9369,1.2598,-2.361;1.3509,-.5637,-3.3359;-1.4553,1.8506,3.6923;-1.4457,1.8324,4.6572;1.9431,-2.0942,-2.5189;1.1915,-2.4442,-1.9871;-.1117,-2.7727,-.8575;-1.011,-2.4962,-1.1756;-.2037,-3.6784,-.5364;-3.3743,-.4292,.514;-4.2893,-.4217,.8205;-2.8113,-.5431,1.3216;-2.2341,1.7383,-.8563;-1.3429,1.7956,-.4489;-2.6907,1.0312,-.3557;-2.5037,-1.8727,-1.7063;-2.2486,-1.1435,-2.3082;-2.8673,-1.4176,-.9179;-1.6676,.3918,-3.1416;-2.2199,.7078,-3.8675;-1.8901,.9615,-2.3614;1.1026,2.3289,2.7738;1.6215,1.5117,2.9602;1.6397,3.0711,3.0768;-1.6849,-.7083,2.618;-1.6165,.1821,3.0266;-.8478,-.8169,2.1197;.6127,-.8767,1.0132;.3547,-1.5635,.3584;.4361,.0009,.6026;3.2158,-.7895,-.3788;2.908,-1.3061,-1.151;2.4614,-.8345,.2347;2.2768,-.1358,3.1023;1.7329,-.5379,2.3941;.6171,2.0903,1.0358;3.1793,-.1592,2.76;1.0683,1.8061,-.4484; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF233/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/ CONF233 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1450.0593255907 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) -0.0484638757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.381989 0.000000 5.924316 8.602228 0.000000 2.749281 5.842060 4.707749 0.000000 2.963078 5.807529 4.179394 0.980009 0.000000 4.149141 7.472989 3.430329 2.784373 3.079443 0.000000 3.910701 7.153799 3.886481 3.238243 3.591351 0.979741 0.000000 3.051903 6.353195 4.165110 0.983320 1.541123 1.808226 2.317986 0.000000 4.325022 7.508655 2.468973 3.005997 2.981271 0.978676 1.554440 2.149135 0.000000 3.935444 0.982209 9.011099 6.551221 6.530336 7.914584 7.492309 6.964170 7.943513 0.000000 4.812977 1.545408 9.740817 7.345805 7.267144 8.810920 8.415796 7.811862 8.800616 0.965051 0.000000 4.959424 7.682363 0.964947 3.877040 3.361982 2.804517 3.214014 3.357714 1.833240 8.104934 8.854246 0.000000 4.787954 7.270214 1.559508 4.282064 3.766203 3.229591 3.361410 3.796753 2.319711 7.596571 8.330141 0.984977 0.000000 4.643772 6.493272 3.233429 5.137163 4.664917 4.334806 4.098632 4.766374 3.627836 6.624301 7.307396 2.728132 1.755641 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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:.7417,.4465,1.5413;3.9981,-.1113,.8183;-3.9718,1.8361,-1.7677;-1.155,2.3915,1.9633;-1.0415,2.7643,1.0642;-3.3904,.8115,1.454;-3.1255,-.1315,1.4753;-1.9577,1.8299,1.8781;-3.4139,1.0478,.5046;4.2558,-1.0192,.5461;5.1556,-.9334,.208;-3.2053,1.6007,-1.2308;-2.7469,.8726,-1.7102;-1.6657,-.3547,-2.348;-1.7862,-1.2563,-1.9493;-1.6516,-.4806,-3.305;.7096,-3.3341,-.4772;1.0894,-4.2189,-.5389;1.3762,-2.7169,-.8733;.0204,-2.166,1.9798;.335,-1.2431,1.8663;.3038,-2.6269,1.1635;-1.9349,-2.7421,-1.1314;-2.2866,-2.4882,-.2533;-1.0094,-3.0102,-.9512;-2.6236,-1.8753,1.4496;-3.1483,-2.4618,2.0085;-1.682,-1.9962,1.7354;3.2995,1.4829,1.2097;3.1563,1.9597,.3589;3.7749,2.0907,1.7891;2.4304,-1.5036,-1.5003;3.0994,-1.3437,-.7994;1.8448,-.7182,-1.4674;.6427,.6417,-1.2089;-.1725,.2869,-1.6293;.5616,.4913,-.2389;-.8911,3.1247,-.7582;-1.7559,2.7224,-.9774;-.2556,2.4206,-.9772;2.6861,2.5134,-1.2648;1.942,1.889,-1.3888;1.6355,.8448,1.5798;2.2687,3.382,-1.2057;.1035,1.1557,1.7889; 0.3157490 0.2502696 0.2007699 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= 4.55D-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= 938 938 938 938 938 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24016989868 -1147.26837015321 -0.028200254533 -1147.26848434058 -0.000114187364 -1147.26850485023 -0.000020509648 -1147.26851569969 -0.000010849463 -1147.26851578582 -0.000000086131 -1147.26851581255 -0.000000026727 -1147.26851581288 -0.000000000328 -1147.26851581 8 1.143210636369e+03 -5.612083880513e+03 1.871578930387e+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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50.06517 50.06701 50.08013 50.09857 50.11007 50.12148 50.15215 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 -0.953426 0.489220 0.310402 -0.868799 0.402117 -0.878901 0.448186 0.437886 0.429511 -0.803826 0.300320 -0.764497 0.474513 -0.849983 0.526059 0.303289 -0.785900 0.305401 0.499181 -0.880893 0.447614 0.420728 -0.867733 0.426819 0.432949 -0.804130 0.299470 0.503147 -0.747162 0.459064 0.305683 -0.917745 0.455225 0.452578 -0.986901 0.537388 0.558705 -0.794527 0.401379 0.389555 -0.754598 0.430406 0.441818 0.292411 0.477997 -0.00000 2.2205 -0.5476 -5.4160 5.8791 -85.2931 -104.6317 -108.4038 14.9264 22.2903 -6.2662 14.1498 -5.1889 -8.9609 14.9264 22.2903 -6.2662 83.7430 -71.2014 -67.1246 50.6646 30.4079 -9.1044 -37.7445 -1.0191 -3.3393 79.8160 -2706.8514 -2315.9840 -1277.7848 74.8647 331.5171 68.0873 -45.9872 187.0183 -25.0828 -875.8119 -766.5327 -734.1533 -75.4334 -1.4368 102.9116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF233 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2685158 RMSD=7.254e-09 Dipole=-0.2226204,-1.7364072,1.5117382 Quadrupole=-5.4282955,5.3263387,0.1019568,-2.8981771,10.4603788,18.9135972 PG=C01 [X(H30O15)] 0 0.3096333467 1.7347792477 0.1767684747 0 -0.5370591975 2.0829585406 3.4324919696 0 2.2715195477 -2.8356486154 -3.0418824129 0 2.4139747992 1.6403501343 -1.5899731881 0 2.8062175346 0.8548362551 -1.1546212873 0 1.0792647811 0.3231588134 -3.6481980276 0 0.1147545227 0.3673943632 -3.4819006277 0 1.936931084 1.2597909627 -2.3610263632 0 1.3509068754 -0.5636738168 -3.3358772511 0 -1.4553286526 1.8505862163 3.6923364034 0 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