Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF85 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2228,-.851,3.3123;2.9019,3.3171,2.1387;2.0565,-1.4646,-2.0462;-1.017,-3.009,-.7379;-.5173,-2.3555,-.2014;-3.2553,.2754,.2938;-2.408,.7853,.3026;-.3916,-3.2821,-1.4164;-3.9581,.9267,.3832;2.7568,2.3752,2.0057;1.8445,2.2139,2.3419;1.5811,-1.8146,-2.8279;2.2012,-1.7143,-3.5565;-2.7207,-1.4395,2.4002;-2.513,-2.2538,1.9305;-2.9488,-.8051,1.6892;-.8307,1.3548,.3937;-.4563,1.7772,-.4126;-.3883,.4747,.4323;2.7348,-.7753,-.572;3.549,-1.1314,-.2034;2.8501,.215,-.6164;.3403,-1.0909,.6267;.3438,-1.1191,1.6041;1.2702,-1.0108,.3181;-.3884,.0877,-3.2213;-1.1857,-.2979,-2.7949;.3121,-.5867,-3.098;.2205,1.9647,2.8691;.1574,1.0571,3.2091;-.19,1.8927,1.9834;-2.5598,-1.1321,-2.06;-2.8963,-.5962,-1.3206;-2.0588,-1.8497,-1.6194;.3715,2.204,-1.8641;.0887,1.4228,-2.418;.0473,2.9897,-2.3152;2.8873,1.8475,-.6625;2.791,2.0818,.2879;.0217,-1.5053,3.9739;2.0321,2.0623,-1.0786;-1.1593,-1.0442,3.0745; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520726/Gau-2036331.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520726/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF85/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 14H2O CONF85 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 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 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 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 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 (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 1 1 1 1 2 3 3 4 4 4 5 6 6 6 6 7 10 10 11 12 12 14 14 14 17 17 17 18 19 20 20 20 22 23 23 26 26 26 27 29 29 32 32 35 35 35 38 38 24 30 40 42 10 12 20 5 8 34 23 7 9 16 33 17 11 39 29 13 28 15 16 42 18 19 31 35 23 21 22 25 38 24 25 27 28 36 32 30 31 33 34 36 37 41 39 41 1.8196 1.9484 0.962 0.9853 0.9622 0.9795 1.7632 0.9821 0.9623 1.7906 1.7379 0.9889 0.9624 1.7913 1.8694 1.6794 0.9855 1.7431 1.7256 0.9621 1.7863 0.9627 0.9798 1.7462 0.9842 0.9858 1.7964 1.7246 1.7378 0.9621 0.998 1.7299 1.6336 0.9778 0.9831 0.983 0.9802 1.6295 1.7675 0.9712 0.9789 0.9732 0.9799 0.9985 0.9622 1.8425 0.9835 0.975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 24 24 24 30 30 40 5 5 8 7 7 7 9 9 16 2 2 11 3 3 13 15 15 16 7 7 7 18 18 19 3 3 3 21 21 22 5 5 5 19 19 24 1 27 27 28 11 11 30 1 27 27 33 18 18 18 36 36 37 22 22 39 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 24 26 26 26 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 30 40 42 40 42 42 8 34 34 9 16 33 16 33 33 11 39 39 13 28 28 16 42 42 18 19 31 19 31 31 21 22 25 22 25 25 19 24 25 24 25 25 23 28 36 36 30 31 31 29 33 34 34 36 37 41 37 41 41 39 41 41 91.9355 117.7915 92.3182 130.7629 111.39 105.9084 104.0795 97.7083 102.4034 106.0184 99.0579 94.799 117.4318 122.4194 111.0153 104.6364 107.332 109.0774 104.7279 102.7021 105.7651 104.1179 100.7733 109.9878 117.2863 96.9415 118.9793 104.1516 117.4367 94.1601 120.076 113.2783 92.942 106.6506 117.9674 104.8264 113.2897 117.2011 112.1164 98.0068 106.7417 108.2231 158.9134 104.7881 110.1845 107.0067 107.6373 97.4003 102.7567 161.154 108.9525 97.7651 103.7849 97.886 115.7774 93.136 106.466 115.5679 124.4961 102.0398 102.248 105.9012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 4 6 10 6 17 17 20 20 26 12 17 6 4 26 10 35 1 12 4 6 10 6 17 17 20 20 26 12 17 6 4 26 10 35 1 3 5 7 11 16 18 19 22 25 27 28 31 33 34 36 39 41 42 3 5 7 11 16 18 19 22 25 27 28 31 33 34 36 39 41 42 20 23 17 29 14 35 23 38 23 32 26 29 32 32 35 38 38 14 20 23 17 29 14 35 23 38 23 32 26 29 32 32 35 38 38 14 4 3 4 3 2 2 2 1 2 1 1 1 5 2 1 4 1 3 4 3 4 3 2 2 2 1 2 1 1 1 5 2 1 4 1 3 -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 -2 175.0781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.3701 169.8151 179.1614 178.7517 180.0341 179.9541 176.0001 183.4518 180.3271 178.5184 167.5685 168.3387 173.2323 175.8489 179.647 175.2589 170.9499 184.3181 175.0336 185.3212 182.3784 185.2323 168.0346 175.3756 183.8058 166.8461 185.3592 180.0167 174.5704 180.8045 179.5356 180.1239 186.3661 173.1362 179.2791 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 24 24 30 30 40 40 30 40 42 24 40 42 8 8 8 34 34 34 5 5 8 8 7 7 9 9 33 33 9 9 9 16 16 16 33 33 33 7 7 9 9 16 16 2 2 39 39 2 2 11 11 13 13 13 28 28 28 3 3 13 13 7 7 7 18 18 18 31 31 31 7 7 18 18 19 19 7 7 7 19 19 19 31 31 31 3 3 3 21 21 21 22 22 22 3 3 21 21 25 25 5 19 25 28 28 36 36 27 27 27 28 28 28 11 31 18 18 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 26 26 26 26 29 29 35 35 35 35 35 35 14 14 14 14 14 14 24 24 24 30 30 30 23 23 23 23 23 23 32 32 32 32 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 32 32 32 32 32 32 29 29 29 29 38 38 38 38 20 20 20 20 20 20 26 26 26 26 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 24 24 24 32 32 32 32 35 35 35 35 35 35 30 30 38 38 38 38 38 38 15 16 15 16 15 16 23 23 23 29 29 29 19 24 25 19 24 25 27 33 27 33 15 42 15 42 15 42 18 19 31 18 19 31 18 19 31 27 34 27 34 27 34 30 31 30 31 22 41 22 41 21 22 25 21 22 25 27 36 27 36 5 24 25 5 24 25 5 24 25 11 30 11 30 11 30 36 37 41 36 37 41 36 37 41 5 19 24 5 19 24 5 19 24 39 41 39 41 39 41 1 1 1 33 34 33 34 18 37 41 18 37 41 1 1 22 39 22 39 22 39 49.5224 -58.5405 140.2122 32.1493 -68.6507 -176.7136 -71.8486 149.0125 39.6569 41.1436 171.3144 -52.1069 113.7588 -133.1933 -5.8548 9.8384 122.8862 -109.7753 60.3649 -50.1653 -45.3778 -155.908 -103.5337 2.131 142.6741 -111.6611 -5.3794 100.2853 -80.9041 171.1442 74.8673 157.3628 49.4111 -46.8658 46.1125 -61.8393 -158.1161 -14.4385 85.9127 98.0694 -161.5794 -114.9709 -14.6197 -150.2517 103.938 95.8899 -9.9204 171.6847 -81.62 -74.2273 32.468 -61.5668 67.6196 174.136 -171.7062 -42.5199 63.9966 -98.2136 18.3253 152.2381 -91.223 31.4101 -92.089 156.3573 -89.5126 146.9883 35.4345 150.8617 27.3626 -84.1911 171.2454 62.8324 -32.4495 -140.8625 73.5986 -34.8144 -46.1083 66.3339 -161.9191 55.5173 167.9596 -60.2935 154.0138 -93.5439 38.203 24.0159 -95.9305 158.4232 -101.7563 138.2973 32.651 137.7915 17.8451 -87.8012 150.4292 41.6308 -73.3098 177.8918 52.2229 -56.5755 -85.4145 35.9992 146.6434 119.9902 12.6721 5.63 -101.6881 20.1651 -99.4038 116.2118 -92.378 148.053 3.6686 -100.2083 1.9466 73.2149 -31.6607 -26.3149 -131.1904 -161.6082 93.5162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 490 A 476 A 728 490 1297.1806667326 42 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= 476 RedAO= T EigKep= 9.49D-05 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 42 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00120 0.00170 0.00228 0.00306 0.00329 0.00350 0.00406 0.00462 0.00494 0.00563 0.00620 0.00652 0.00697 0.00842 0.00913 0.00978 0.01019 0.01181 0.01344 0.01467 0.01602 0.01668 0.01946 0.02029 0.02253 0.02430 0.02547 0.02724 0.02811 0.03104 0.03301 0.03426 0.03489 0.03559 0.03618 0.03816 0.03841 0.03950 0.03967 0.04244 0.04300 0.04346 0.04446 0.04552 0.04629 0.04747 0.04846 0.05020 0.05082 0.05159 0.05235 0.05405 0.05435 0.05543 0.05548 0.05729 0.05829 0.05906 0.05979 0.06130 0.06164 0.06323 0.06342 0.06395 0.06492 0.06573 0.06640 0.06748 0.06806 0.06961 0.07034 0.07187 0.07329 0.07415 0.07573 0.07675 0.07818 0.08089 0.08364 0.08441 0.08626 0.08884 0.09152 0.09355 0.09777 0.10081 0.11123 0.11145 0.11821 0.12719 0.15366 0.39549 0.41283 0.42721 0.43835 0.45554 0.46114 0.46679 0.47744 0.47978 0.48338 0.48864 0.49534 0.49840 0.50178 0.50504 0.50610 0.51030 0.51533 0.51649 0.53441 0.54692 0.54934 0.54989 0.55017 0.55166 0.55254 0.56556 0.60939 -1.73267443e-05 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 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 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 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0.00004 0.00007 -0.00006 -0.00013 -0.00010 -0.00022 -0.00000 0.00014 -0.00013 0.00001 -0.00002 0.00012 -0.00003 0.00003 -0.00013 0.00008 0.00014 -0.00002 0.00022 0.00029 0.00013 -0.00025 0.00018 0.00008 -0.00040 0.00004 -0.00007 -0.00017 0.00027 0.00017 -0.00032 -0.00037 -0.00029 -0.00034 -0.00045 -0.00050 0.00031 -0.00013 0.00010 0.00006 0.00013 -0.00000 0.00007 0.00010 0.00017 0.00026 0.00004 0.00011 0.00021 0.00047 0.00033 0.00008 0.00017 0.00005 0.00014 0.00000 0.00009 3.52545 3.50953 1.82296 1.86356 1.82350 1.85973 3.34542 1.85209 1.84604 3.42972 3.43550 1.87064 1.82385 3.39501 3.49043 3.23308 1.86402 3.40153 3.33350 1.82320 3.43916 1.82490 1.85740 3.35286 1.85433 1.86434 3.42313 3.37486 3.33245 1.82340 1.87676 3.39596 3.21700 1.84565 1.85317 1.85621 1.85160 3.23381 3.45803 1.84731 1.85325 1.84734 1.85682 1.87492 1.82322 3.45313 1.85602 1.84885 1.55217 2.17531 1.59162 2.22474 1.96409 1.85596 1.78847 1.72896 1.74797 1.85778 1.75457 1.68100 2.06916 2.14664 1.86792 1.83531 1.94886 1.91367 1.85602 1.91428 2.09691 1.82483 1.80705 1.93274 2.03787 1.72919 1.99543 1.83578 2.11818 1.62519 2.08528 1.97463 1.61959 1.86087 2.12674 1.77249 1.89849 2.19645 1.83139 1.76277 1.86825 1.88673 2.71960 1.81922 1.88751 1.85004 1.92830 1.67317 1.79796 2.90294 1.93105 1.61588 1.82207 1.72957 2.11331 1.52089 1.85993 2.03649 2.15210 1.80811 1.82827 1.85530 2.98971 2.89022 2.93813 3.07407 3.10922 3.15666 3.13901 3.05123 3.21810 3.09811 3.04164 2.91231 2.99184 3.03504 3.03604 3.13640 3.11258 2.97444 3.25609 3.03981 3.24304 3.19280 3.19634 2.95797 3.00822 3.22535 2.85453 3.29780 3.18238 3.01850 3.17151 3.04348 3.13011 3.29352 3.04352 3.16455 0.83179 -1.08669 2.34866 0.43018 -1.35437 3.01033 -1.34334 2.55567 0.62049 0.69782 3.04674 -0.88780 1.56607 -2.58600 -0.38479 -0.19072 1.94039 -2.14159 1.45503 -0.47684 -0.35743 -2.28930 -1.77037 0.14465 2.49799 -1.87018 -0.03280 1.88222 -1.42190 2.94227 1.27692 2.69578 0.77676 -0.88859 0.82229 -1.09673 -2.76208 -0.28932 1.38543 1.70275 -2.90568 -2.07294 -0.39819 -2.55586 1.88413 1.64549 -0.19770 2.87282 -1.48530 -1.34989 0.57518 -0.45140 1.80863 -2.69041 -2.77664 -0.51661 1.26754 -1.82358 0.13866 2.28321 -2.03773 0.72256 -1.59945 2.71858 -1.40545 2.55572 0.59058 2.72127 0.39926 -1.56589 3.03186 1.09400 -0.56364 -2.50150 1.30294 -0.63493 -0.80895 1.20715 -2.84033 1.02325 3.03935 -1.00814 2.76016 -1.50692 0.72878 0.34430 -1.59781 2.78049 -1.86278 2.47829 0.57341 2.31938 0.37727 -1.52762 2.52456 0.59976 -1.38991 2.96848 0.84753 -1.07727 -1.38455 0.76255 2.72062 1.99947 0.15856 0.06288 -1.77804 0.41185 -1.78903 1.97390 -1.51172 2.57059 0.05034 -1.68478 0.08566 1.30357 -0.58954 -0.41827 -2.31138 -2.77165 1.61843 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000017 0.001303 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.457273e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 3 3 4 4 4 5 6 6 6 6 7 10 10 11 12 12 14 14 14 17 17 17 18 19 20 20 20 22 23 23 26 26 26 27 29 29 32 32 35 35 35 38 38 24 30 40 42 10 12 20 5 8 34 23 7 9 16 33 17 11 39 29 13 28 15 16 42 18 19 31 35 23 21 22 25 38 24 25 27 28 36 32 30 31 33 34 36 37 41 39 41 1.8655 1.8573 0.9647 0.9862 0.965 0.9841 1.7703 0.9801 0.9769 1.8149 1.8181 0.9899 0.9651 1.7965 1.8467 1.7108 0.9864 1.8 1.7641 0.9648 1.82 0.9657 0.9829 1.7741 0.9813 0.9866 1.8114 1.786 1.7634 0.9649 0.9931 1.7969 1.7023 0.9767 0.9807 0.9823 0.9798 1.7112 1.8299 0.9776 0.9807 0.9776 0.9826 0.9922 0.9648 1.8274 0.9822 0.9784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 24 24 24 30 30 40 5 5 8 7 7 7 9 9 16 2 2 11 3 3 13 15 15 16 7 7 7 18 18 19 3 3 3 21 21 22 5 5 5 19 19 24 1 27 27 28 11 11 30 1 27 27 33 18 18 18 36 36 37 22 22 39 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 24 26 26 26 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 30 40 42 40 42 42 8 34 34 9 16 33 16 33 33 11 39 39 13 28 28 16 42 42 18 19 31 19 31 31 21 22 25 22 25 25 19 24 25 24 25 25 23 28 36 36 30 31 31 29 33 34 34 36 37 41 37 41 41 39 41 41 88.9314 124.6235 91.1915 127.4808 112.5342 106.3368 102.4719 99.0531 100.1573 106.4427 100.5282 96.3178 118.5581 122.9964 107.0153 105.1521 111.6684 109.6374 106.3392 109.6756 120.1273 104.5565 103.5432 110.7421 116.7483 99.0755 114.3555 105.1814 121.3551 93.1106 119.4765 113.1334 92.7881 106.6216 121.8564 101.5655 108.7985 125.8397 104.9306 100.9974 107.0331 108.0977 155.8139 104.2324 108.1458 105.9938 110.4906 95.871 103.0142 166.3144 110.6277 92.5881 104.3985 99.0968 121.0869 87.1314 106.5647 116.6776 123.3163 103.5976 104.7531 106.2985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 4 6 10 6 17 17 20 20 26 12 17 6 4 26 10 35 1 12 4 6 10 6 17 17 20 20 26 12 17 6 4 26 10 35 3 5 7 11 16 18 19 22 25 27 28 31 33 34 36 39 41 42 3 5 7 11 16 18 19 22 25 27 28 31 33 34 36 39 41 20 23 17 29 14 35 23 38 23 32 26 29 32 32 35 38 38 14 20 23 17 29 14 35 23 38 23 32 26 29 32 32 35 38 38 4 3 4 3 2 2 2 1 2 1 1 1 5 2 1 4 1 3 4 3 4 3 2 2 2 1 2 1 1 1 5 2 1 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.31 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.5969 168.3498 176.1495 178.1422 180.874 179.8591 174.8162 184.3879 177.5205 174.2738 166.8666 171.4369 173.8964 173.9563 179.6922 178.3545 170.4356 186.557 174.1572 185.8226 182.9478 183.1394 169.4786 172.3605 184.806 163.5679 188.9486 182.3447 172.9456 181.7158 174.3735 179.34 188.6978 174.3787 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 24 24 30 30 40 40 30 40 42 24 40 42 8 8 8 34 34 34 5 5 8 8 7 7 9 9 33 33 9 9 9 16 16 16 33 33 33 7 7 9 9 16 16 2 2 39 39 2 2 11 11 13 13 13 28 28 28 3 3 13 13 7 7 7 18 18 18 31 31 31 7 7 18 18 19 19 7 7 7 19 19 19 31 31 31 3 3 3 21 21 21 22 22 22 3 3 21 21 25 25 5 19 25 28 28 36 36 27 27 27 28 28 28 11 31 18 18 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 26 26 26 26 29 29 35 35 35 35 35 14 14 14 14 14 14 24 24 24 30 30 30 23 23 23 23 23 23 32 32 32 32 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 32 32 32 32 32 32 29 29 29 29 38 38 38 38 20 20 20 20 20 20 26 26 26 26 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 24 24 24 32 32 32 32 35 35 35 35 35 35 30 30 38 38 38 38 38 15 16 15 16 15 16 23 23 23 29 29 29 19 24 25 19 24 25 27 33 27 33 15 42 15 42 15 42 18 19 31 18 19 31 18 19 31 27 34 27 34 27 34 30 31 30 31 22 41 22 41 21 22 25 21 22 25 27 36 27 36 5 24 25 5 24 25 5 24 25 11 30 11 30 11 30 36 37 41 36 37 41 36 37 41 5 19 24 5 19 24 5 19 24 39 41 39 41 39 41 1 1 1 33 34 33 34 18 37 41 18 37 41 1 1 22 39 22 39 22 47.6772 -62.2518 134.5878 24.6588 -77.5675 172.5035 -76.9856 146.404 35.5338 40.0132 174.586 -50.8335 89.7318 -148.1493 -22.0402 -10.9302 111.1887 -122.7021 83.3631 -27.3119 -20.4832 -131.1582 -101.4596 8.2724 143.0989 -107.1692 -1.9033 107.8286 -81.4581 168.5935 73.1793 154.4668 44.5184 -50.8958 47.1321 -62.8164 -158.2305 -16.5881 79.3758 97.5519 -166.4843 -118.7814 -22.8176 -146.4501 107.9388 94.2721 -11.3391 164.631 -85.0733 -77.319 32.9766 -25.9077 103.5751 -154.1925 -159.1018 -29.619 72.6134 -104.4632 7.9618 130.8599 -116.7151 41.3812 -91.6622 155.7504 -80.5283 146.4283 33.8408 155.9247 22.8813 -89.7062 173.713 62.6736 -32.2868 -143.3261 74.6541 -36.3853 -46.3474 69.1631 -162.7318 58.6234 174.1338 -57.761 158.133 -86.3566 41.7486 19.7418 -91.5581 159.3059 -106.7064 141.9938 32.8578 132.9002 21.6004 -87.5356 144.6644 34.3847 -79.6194 170.1008 48.5856 -61.6942 -79.3468 43.6987 155.8742 114.5579 9.0773 3.6027 -101.8779 23.5912 -102.5136 113.0812 -86.6176 147.2776 2.8724 -96.5573 4.889 74.6843 -33.7877 -23.9679 -132.44 -158.8039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0447537992 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2228,-.851,3.3124;2.9019,3.3171,2.1386;2.0565,-1.4646,-2.0462;-1.017,-3.009,-.7379;-.5173,-2.3555,-.2015;-3.2553,.2754,.2937;-2.408,.7853,.3027;-.3916,-3.2821,-1.4164;-3.9581,.9267,.3832;2.7568,2.3752,2.0057;1.8445,2.2139,2.3419;1.5811,-1.8146,-2.8279;2.2012,-1.7143,-3.5565;-2.7207,-1.4395,2.4002;-2.513,-2.2538,1.9305;-2.9488,-.8051,1.6892;-.8307,1.3548,.3937;-.4563,1.7772,-.4126;-.3883,.4747,.4323;2.7348,-.7753,-.572;3.549,-1.1314,-.2034;2.8501,.215,-.6164;.3403,-1.0909,.6267;.3438,-1.1191,1.6041;1.2702,-1.0108,.3181;-.3884,.0877,-3.2213;-1.1857,-.2979,-2.7949;.3121,-.5866,-3.098;.2205,1.9647,2.8691;.1574,1.0571,3.2091;-.19,1.8927,1.9834;-2.5598,-1.1321,-2.06;-2.8962,-.5962,-1.3206;-2.0588,-1.8497,-1.6194;.3715,2.204,-1.8641;.0887,1.4228,-2.418;.0473,2.9897,-2.3152;2.8873,1.8475,-.6625;2.791,2.0818,.2879;.0217,-1.5053,3.9739;2.0321,2.0623,-1.0786;-1.1593,-1.0442,3.0745; 0.000000 5.339888 0.000000 5.855452 6.410358 0.000000 4.657478 7.978209 3.680160 0.000000 3.833665 7.024593 3.289574 0.982134 0.000000 4.424565 7.111006 6.059565 4.106258 3.829280 0.000000 4.063368 6.162444 5.523700 4.173048 3.700470 0.988933 0.000000 5.319759 8.187515 3.113434 0.962349 1.533153 4.876611 4.854394 0.000000 5.068807 7.473667 6.913533 5.039532 4.791046 0.962404 1.558678 5.802869 0.000000 4.581858 0.962236 5.626099 7.124494 6.162003 6.594287 5.665936 7.323157 7.058369 0.000000 3.822194 1.541571 5.729989 6.704660 5.738137 5.827569 4.927795 7.023669 6.258114 0.985541 0.000000 6.471825 7.262570 0.979518 3.541841 3.404931 6.123937 5.698426 2.835033 6.964814 6.503856 6.559354 0.000000 7.335034 7.631576 1.537613 4.469692 4.365535 6.968284 6.510470 3.709605 7.773969 6.926141 7.095791 0.962098 0.000000 2.723620 7.369387 6.526388 3.900453 3.530280 2.768366 3.073666 4.835959 3.346381 6.686604 5.847420 6.780767 7.732011 0.000000 3.020338 7.771737 6.108868 3.150987 2.922103 3.102759 3.449275 4.093855 3.820778 7.014566 6.254434 6.292589 7.254177 0.962736 0.000000 3.173001 7.171165 6.280314 3.805259 3.448314 1.791311 2.178203 4.724413 2.392374 6.539749 5.702323 6.476355 7.407287 0.979787 1.531995 0.000000 3.708648 4.563789 4.715793 4.511993 3.770779 2.655834 1.679374 4.997066 3.156579 4.063270 3.419172 5.122521 5.849488 3.925124 4.267836 3.290908 0.000000 4.564816 4.489752 4.414999 4.829892 4.138511 3.254015 2.303158 5.158358 3.690486 4.065695 3.615531 4.783829 5.397877 4.836010 5.096052 4.159190 0.984243 0.000000 3.174846 4.670798 3.985163 3.728391 2.903153 2.877199 2.047503 4.187091 3.598643 3.997388 3.414240 4.443885 5.235312 3.602366 3.768817 3.126338 0.985804 1.554021 0.000000 4.882692 4.911481 1.763151 4.369538 3.634557 6.142770 5.444993 4.095315 6.971641 4.070669 4.268324 2.738654 3.173970 6.247986 5.998971 6.116942 4.264082 4.089388 3.510640 0.000000 5.163842 5.068807 2.394718 4.965834 4.246514 6.965931 6.278165 4.650310 7.806209 4.219473 4.535979 3.350728 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3.665371 6.878389 6.572672 6.859955 5.160747 5.046261 4.379766 0.964905 0.000000 5.238324 4.287439 2.345543 4.685927 4.109104 6.187369 5.397826 4.182879 6.954970 3.502057 3.842970 3.256533 3.779725 6.516493 6.367008 6.299234 3.982499 3.690314 3.387341 0.993145 1.570228 0.000000 2.785334 5.273046 3.219235 2.774858 1.818127 3.920633 3.411763 2.989706 4.814013 4.363336 3.959602 3.691750 4.574629 3.495072 3.295146 3.439359 2.744545 3.214378 1.763399 2.750574 3.424594 3.086942 0.000000 1.865489 5.080989 4.082896 3.495931 2.517730 4.160321 3.680875 3.839850 4.991889 4.177090 3.659947 4.617351 5.467277 3.188431 3.121476 3.339767 3.046910 3.696647 2.172692 3.330245 3.833889 3.626025 0.976686 0.000000 3.413511 4.971345 2.583064 3.113629 2.277289 4.763858 4.166861 3.034959 5.643027 4.031728 3.848619 3.260622 4.061435 4.465180 4.230466 4.414137 3.201286 3.441087 2.254858 1.796930 2.447497 2.220559 0.980663 1.584511 0.000000 6.881637 7.297680 3.253089 3.766906 3.912411 4.615265 4.223793 3.274294 5.222079 6.681511 6.566746 2.796147 3.409344 6.335878 6.089710 5.661205 3.967107 3.382961 3.831941 4.384350 5.283188 4.314631 4.382111 5.315500 4.365478 0.000000 6.472466 7.535741 3.625860 3.268739 3.459533 3.823882 3.587032 3.007839 4.446771 6.885897 6.633703 3.133022 3.852465 5.595163 5.340436 4.889803 3.699951 3.313929 3.567273 4.720239 5.646840 4.745559 4.129341 5.024460 4.325544 0.982269 0.000000 6.667635 7.217817 2.342454 3.257577 3.435768 5.002965 4.597333 2.581764 5.727733 6.523519 6.474262 1.820015 2.450714 6.318945 5.968142 5.769121 4.191290 3.694129 3.830807 3.674592 4.523849 3.762079 3.992758 4.963246 3.834228 0.979823 1.548597 0.000000 2.816613 3.159276 6.303486 6.289198 5.362375 4.582876 3.813910 6.557316 4.911885 2.748220 1.764076 6.913068 7.794028 4.503378 5.095164 4.344741 2.770998 3.414006 2.908516 5.197609 5.698032 4.823831 3.715540 3.249192 4.045604 6.583977 6.394670 6.618375 0.000000 1.857305 3.800583 6.151575 5.841169 4.887019 4.472148 3.828255 6.199995 4.907893 3.227534 2.296712 6.753526 7.637716 3.839512 4.394322 3.865448 3.011408 3.795722 2.880507 5.063849 5.519635 4.874112 3.268338 2.607757 3.701160 6.700177 6.431838 6.641376 0.977550 0.000000 3.047499 3.453882 5.734705 5.680194 4.807402 3.811619 2.960382 5.919947 4.166978 2.984050 2.104208 6.260299 7.165695 4.211308 4.759324 3.866606 1.811386 2.468561 2.109121 4.836752 5.473708 4.439937 3.284658 3.052076 3.672136 5.684573 5.479856 5.791142 0.980710 1.532703 0.000000 5.992404 8.286686 4.633918 2.790950 3.083064 2.816909 3.059488 3.080265 3.472673 7.584181 7.123856 4.140084 4.911655 4.411134 4.094915 3.712061 3.927810 3.977693 3.753343 5.615817 6.513876 5.813529 4.133742 4.859694 4.677958 2.804866 1.829893 3.107516 6.458166 6.306571 5.595423 0.000000 5.422235 7.853188 5.053198 3.185226 3.209303 1.846728 2.189219 3.621432 2.506631 7.188416 6.630501 4.721056 5.573461 3.739030 3.606620 2.929078 3.340408 3.549008 3.299767 5.758253 6.669877 5.875460 3.929157 4.523358 4.608095 3.302807 2.358943 3.679102 5.783675 5.648161 4.926952 0.977589 0.000000 5.506363 8.103371 4.023265 1.814946 2.194169 3.128455 3.299200 2.207640 3.945067 7.325269 6.892069 3.556002 4.343655 4.083219 3.601723 3.560193 3.959478 4.100018 3.543349 5.016194 5.860679 5.356321 3.508076 4.253101 4.032573 2.967577 2.115743 2.952099 6.299867 6.032437 5.510460 0.982588 1.548831 0.000000 6.257098 5.039954 4.136605 5.308535 4.933507 4.692057 3.861546 4.969692 5.108942 4.654161 4.613964 4.332657 5.029504 6.488602 6.592708 5.790494 2.756621 1.786006 3.061574 4.178502 5.042260 3.546942 4.312381 4.990678 4.199979 2.699852 3.128564 3.098472 4.910848 5.373400 4.052214 4.498759 4.401701 4.695403 0.000000 6.426499 5.858273 3.646757 4.672832 4.456221 4.523862 3.828789 4.274374 5.020834 5.369958 5.300599 3.644672 4.332025 6.360290 6.340162 5.650789 3.036922 2.175902 3.166955 4.098132 5.007881 3.661363 4.204425 5.010198 4.120514 1.711211 2.222625 2.193687 5.481928 5.807993 4.586269 3.775039 3.856031 3.978712 0.992175 0.000000 7.050806 5.457876 4.998975 6.140747 5.817156 5.138686 4.346216 5.803912 5.403672 5.220679 5.198422 5.123896 5.755943 7.181949 7.342497 6.418191 3.399688 2.429018 3.877075 5.090927 5.925543 4.408785 5.240880 5.889677 5.159557 3.163543 3.614427 3.732228 5.475493 6.039280 4.618582 5.003421 4.889173 5.346495 0.964808 1.568786 0.000000 5.788552 3.275038 3.729534 5.881715 5.270326 6.322280 5.400043 5.438934 6.914421 2.775772 3.266515 4.476731 5.015690 7.111141 7.166273 6.743822 3.770624 3.244399 3.585695 2.690819 3.161588 1.702335 4.048176 4.483402 3.426696 4.583299 5.099392 4.355618 4.476817 4.864820 4.063116 6.335271 6.256107 6.118175 2.802494 3.340805 3.447811 0.000000 5.231838 2.335373 4.348233 6.157054 5.426483 6.212219 5.261774 5.849208 6.764081 1.800037 2.325184 5.139100 5.753305 6.810780 6.967019 6.499329 3.562191 3.224405 3.426713 3.063125 3.460417 2.156093 3.950429 4.180871 3.425133 5.220262 5.603900 5.037238 3.689572 4.131396 3.424645 6.637007 6.423952 6.411659 3.247506 3.904275 3.871823 0.982157 0.000000 0.964668 5.880065 6.553187 5.519764 4.626702 5.293606 5.034354 6.088002 5.893791 5.150110 4.437191 7.092378 7.903909 3.221662 3.486013 3.867854 4.760052 5.625490 4.213669 5.613423 5.867940 5.866616 3.498499 2.540788 4.036540 7.734045 7.321885 7.458270 3.537221 2.561373 3.918504 6.773580 6.234317 6.223811 7.177189 7.336337 7.985782 6.515118 5.931438 0.000000 5.822319 3.711711 3.703680 5.585323 5.031931 5.667467 4.746831 5.168607 6.210494 3.260117 3.527308 4.284826 4.902902 6.795616 6.876282 6.310351 3.189151 2.490508 3.163462 3.058646 3.735648 2.168731 3.962932 4.504489 3.513756 3.843080 4.350467 3.784912 4.422781 4.866668 3.822927 5.644530 5.551670 5.549645 1.827426 2.439666 2.491418 0.978363 1.568811 6.638767 0.000000 0.986161 6.054063 6.065417 4.601460 3.750972 3.765343 3.614400 5.270662 4.378758 5.317468 4.508232 6.444328 7.333841 1.774141 2.209655 2.312753 3.708791 4.641901 3.241771 5.452712 5.944147 5.669477 2.863833 2.128162 3.688208 6.661389 6.127663 6.515660 3.280472 2.413702 3.296657 5.402081 4.781970 4.956842 6.293029 6.362217 7.060460 6.240800 5.772120 1.561498 6.135723 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3595,2.2468,-1.441;-4.3682,-2.2177,.6955;1.6776,-2.1096,-1.75;2.4277,.9376,-1.7482;1.4531,.9157,-1.6473;.7052,2.658,1.7716;.174,1.8227,1.7804;2.6581,-.0113,-1.7781;.5618,3.0819,2.6267;-3.7066,-1.872,.0839;-3.626,-.9143,.3057;2.6138,-1.8818,-1.5497;3.156,-2.5382,-2.0035;-.2997,3.8312,-.5374;.3878,3.6491,-1.1907;.0475,3.4499,.2994;-.6808,.3871,1.4128;-.3303,-.4458,1.7954;-.4834,.3312,.4478;-.0765,-2.2471,-1.9443;-.4347,-2.6891,-2.7236;-.5258,-2.6519,-1.1564;-.2613,.4204,-1.2993;-1.0633,.9108,-1.5643;-.3352,-.4942,-1.6453;2.8643,-1.3794,1.1896;2.928,-.3992,1.1924;2.8099,-1.6145,.2399;-3.3431,.7702,.7466;-3.1488,1.3042,-.0489;-2.4552,.624,1.1367;3.0814,1.4045,.9246;2.3078,1.8745,1.2937;2.8836,1.3239,-.0345;.4388,-2.0073,2.1954;1.357,-1.8176,1.8709;.5256,-2.2999,3.1107;-1.2596,-3.166,.291;-2.1129,-2.6798,.3026;-2.7987,2.6556,-2.1963;-.7113,-2.7752,1.0008;-1.6888,2.8969,-1.1248; 0.3271491 0.3103208 0.2296322 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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 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= 476 RedAO= T EigKep= 1.11D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 -1.41784199e+00 1.94209490e-01 -8.25984298e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1 1 0.001757877 0.002938067 -0.000802244 0.001140909 0.002796882 0.000640007 0.001457646 0.000907956 0.003042369 -0.003115768 -0.001570980 0.000220491 0.001705016 0.002273579 0.001945853 -0.000702077 -0.002476122 -0.000412417 0.001508251 0.001441053 -0.000103035 0.002259336 -0.001684720 -0.002570437 -0.002405310 0.001486307 0.000150172 0.002158844 -0.001375851 -0.000644454 -0.001820565 -0.000186999 0.001194967 -0.002793731 -0.001021536 -0.000461518 0.001840523 -0.000346995 -0.002747153 -0.000315633 0.000251801 0.002972719 0.000222198 -0.003097890 -0.001401241 -0.000950323 0.001964896 -0.002221470 -0.000237469 0.001401785 0.001227519 0.000187614 0.000344615 -0.000150102 0.000699761 -0.001205621 0.000155827 -0.001287056 -0.000993288 -0.000814143 0.002316626 -0.001309048 0.000847962 0.000604367 -0.000440647 0.000108341 -0.001424273 -0.000618218 -0.000275689 0.000199683 0.000434446 0.001499775 0.000826879 -0.000223131 -0.000555069 -0.000258094 0.000696397 -0.002274392 -0.001604901 -0.000657442 0.000202958 0.001314589 -0.001786341 0.000091281 0.000791719 0.001988711 0.001865544 -0.000630295 -0.003878948 0.001425838 -0.001853968 -0.000109781 -0.002973382 -0.001002026 0.000245446 -0.003218392 -0.001630516 0.001833381 0.002798158 0.000849848 -0.001830193 0.001187659 0.002195744 0.000358559 0.001064886 -0.000148701 0.000612008 -0.000213155 -0.000399177 0.002353652 -0.001330884 0.001978575 0.001007164 -0.001340925 0.000128752 0.000602874 0.001463888 0.000769240 -0.001598502 0.002338032 -0.003022756 0.000741253 -0.001622519 -0.001311361 -0.000268578 -0.000311625 0.003878948 0.001557862 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74360910489 -1070.74360967602 -0.000000571126 -1070.74360967544 0.000000000580 -1070.74360968332 -0.000000007888 -1070.74360968348 -0.000000000157 -1070.74360968 5 1.067097894229e+03 -5.115121848550e+03 1.685374365241e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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) PT49739.900S Tue Nov 5 06:03:21 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 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 H H -0.783007 0.322722 0.426015 -0.695405 0.367896 -0.785940 0.432015 0.311008 0.336613 -0.781387 0.444041 -0.762438 0.328925 -0.653060 0.286803 0.389191 -0.853715 0.468332 0.400364 -0.788965 0.341229 0.421838 -0.818960 0.421791 0.460505 -0.792774 0.404994 0.403140 -0.741010 0.362697 0.372644 -0.800698 0.386349 0.403421 -0.810791 0.441077 0.343747 -0.770308 0.417031 0.346581 0.385043 0.412446 -0.00000 -19.12892 -19.12881 -19.12814 -19.12786 -19.12706 -19.12477 -19.12138 -19.12097 -19.11798 -19.11333 -19.11301 -19.11284 -19.11246 -19.10954 -1.03008 -1.02447 -1.02059 -1.01804 -1.01525 -1.01323 -1.01225 -1.00648 -1.00359 -0.99890 -0.99719 -0.99312 -0.99001 -0.98683 -0.55212 -0.54503 -0.54110 -0.53835 -0.53620 -0.53088 -0.52972 -0.52888 -0.52794 -0.52603 -0.52365 -0.51975 -0.51773 -0.51567 -0.44333 -0.43778 -0.43267 -0.42770 -0.41194 -0.40960 -0.40341 -0.39707 -0.39141 -0.39015 -0.38403 -0.37858 -0.37340 -0.36266 -0.33163 -0.33039 -0.32890 -0.32793 -0.32672 -0.32359 -0.32264 -0.32081 -0.31972 -0.31719 -0.31648 -0.31407 -0.31338 -0.30962 -0.00095 0.02766 0.03361 0.03923 0.06029 0.06575 0.06699 0.07767 0.08430 0.10076 0.10472 0.10763 0.11094 0.11472 0.11967 0.12625 0.12861 0.13003 0.14245 0.14616 0.14894 0.15633 0.16062 0.16555 0.16953 0.17138 0.17514 0.17828 0.18223 0.18617 0.19352 0.20144 0.20344 0.20894 0.20952 0.21379 0.21974 0.22349 0.22565 0.22841 0.23114 0.23849 0.24195 0.24712 0.25059 0.25397 0.25790 0.26343 0.26597 0.26890 0.27100 0.27328 0.27466 0.27897 0.28382 0.28589 0.28746 0.28908 0.29303 0.29619 0.29990 0.30248 0.30497 0.31745 0.32175 0.32707 0.33342 0.34687 0.35366 0.36061 0.36699 0.38110 0.41731 0.43154 0.43930 0.44317 0.45857 0.46735 0.47791 0.48609 0.49373 0.51010 0.51375 0.52383 0.52486 0.52789 0.53945 0.54903 0.55838 0.56292 0.56520 0.57471 0.58536 0.58984 0.59520 0.60426 0.61211 0.62038 0.62232 0.63270 0.63683 0.64370 0.64973 0.65279 0.65649 0.66163 0.66302 0.68323 0.70537 0.71167 0.72483 0.73516 0.93721 0.94696 0.95495 0.96901 0.97551 0.97711 0.98735 0.99057 0.99683 1.00585 1.01677 1.02033 1.02267 1.02879 1.03653 1.04184 1.04821 1.05308 1.05794 1.05904 1.06709 1.07488 1.07706 1.08276 1.08985 1.09160 1.09766 1.09936 1.10494 1.11165 1.11331 1.12020 1.12354 1.12761 1.13397 1.13621 1.14594 1.16245 1.17020 1.17480 1.19934 1.21829 1.24033 1.24813 1.25992 1.26879 1.27612 1.28264 1.29035 1.30374 1.30826 1.31068 1.32365 1.32596 1.33432 1.33911 1.34850 1.35450 1.36526 1.36925 1.37653 1.38185 1.38785 1.39536 1.41147 1.41688 1.42703 1.42898 1.44165 1.45129 1.45525 1.46069 1.47585 1.47933 1.48920 1.50494 1.51207 1.51922 1.53548 1.54083 1.54991 1.55892 1.57057 1.58749 1.59073 1.59709 1.61578 1.62186 1.62642 1.63305 1.64615 1.65078 1.66066 1.67172 1.68782 1.70769 1.71326 1.72144 1.73243 1.74209 1.75514 1.76088 1.76691 1.77007 1.78109 1.79398 1.80764 1.81615 1.84696 1.85092 1.88435 1.91904 2.03447 2.03786 2.03871 2.04477 2.05457 2.06367 2.06557 2.19612 2.20325 2.21136 2.26751 2.28449 2.29116 2.30328 2.31172 2.32581 2.32900 2.34857 2.35032 2.36833 2.38113 2.38307 2.40846 2.41492 2.42718 2.45185 2.46701 2.48066 2.52839 2.55540 2.56505 2.57541 2.58434 2.58852 2.61031 2.67122 2.67906 2.69730 2.70527 2.70899 2.71556 2.72192 2.73470 2.74219 2.75329 2.76144 2.76982 2.79710 2.79794 2.81541 2.82806 2.85314 2.86536 2.88264 2.89373 2.90339 3.07273 3.07715 3.08222 3.08858 3.09122 3.09487 3.09639 3.10174 3.10285 3.11088 3.11729 3.11865 3.12669 3.13172 3.13910 3.14369 3.14632 3.15433 3.15801 3.15983 3.16591 3.17448 3.17966 3.18220 3.18342 3.19264 3.19704 3.21644 3.29297 3.29939 3.30615 3.31056 3.31791 3.32275 3.32883 3.33503 3.34884 3.35208 3.36073 3.36566 3.39317 3.40073 3.68674 3.69518 3.69795 3.70735 3.71882 3.72095 3.72571 3.73546 3.74020 3.74679 3.75540 3.76633 3.78236 3.78765 3.90589 3.91058 3.91276 3.92159 3.92856 3.93399 3.93855 3.94045 3.95102 3.95639 3.95944 3.96096 4.00263 4.00669 4.99277 5.01345 5.01750 5.02010 5.02544 5.03254 5.03800 5.03904 5.05303 5.06082 5.06153 5.07450 5.15287 5.16771 5.37646 5.39006 5.39614 5.42703 5.42827 5.43848 5.45673 5.45957 5.47183 5.47813 5.48767 5.51370 5.52590 5.55151 5.65246 5.66005 5.66493 5.67353 5.67561 5.67586 5.68091 5.69452 5.70220 5.72189 5.74838 5.75709 5.77116 5.78749 49.88216 49.88760 49.90050 49.90859 49.91894 49.92032 49.92454 49.93402 49.93816 49.94400 49.95206 49.96068 49.96794 49.98829 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 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 H H -0.777045 0.324627 0.402408 -0.718285 0.347475 -0.776643 0.419085 0.356786 0.336111 -0.769263 0.426927 -0.756552 0.356974 -0.664034 0.286847 0.397771 -0.831207 0.446248 0.411384 -0.769737 0.348485 0.412648 -0.800925 0.406377 0.431882 -0.766221 0.383704 0.387008 -0.755625 0.382176 0.367665 -0.798638 0.400810 0.384761 -0.797767 0.429194 0.346944 -0.777899 0.404356 0.352679 0.399749 0.408761 -0.00000 -1.39084315e+00 -9.06921253e-01 -9.46615271e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5352 -2.3052 -2.4061 4.8580 -123.9951 -97.3466 -69.3572 -11.8223 -1.6943 5.3767 -27.0955 -0.4469 27.5424 -11.8223 -1.6943 5.3767 -77.8610 -8.5501 17.6025 8.9294 -55.8017 -47.8816 -24.0666 -21.6234 -25.1260 56.2417 -3013.8631 -2818.0077 -888.6556 -59.7909 -167.5278 -105.9135 105.5371 86.4871 58.7396 -828.5966 -650.7861 -321.8985 -52.3677 -21.2019 -77.6013 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1070.7436097 8.55E-9 3.781E-5 0.4796838,5.8859905,-6.3656743,-17.8619095,-7.8229437,-9.4602783 C01[X(H28O14)] 1.6700522 0.1516535 0.9170378 0.000018446 -0.000027628 -0.000035464 0.000016658 0.000007953 -0.000023350 0.000011333 0.000021464 -0.000008110 0.000023845 0.000016920 -0.000004511 0.000021965 0.000033056 0.000005238 0.000060389 0.000038688 0.000033001 -0.000041917 -0.000021510 0.000093303 -0.000029349 0.000018569 -0.000001878 -0.000005297 -0.000020537 -0.000009943 -0.000034687 -0.000003890 -0.000018840 -0.000025295 -0.000026749 0.000027743 -0.000007519 -0.000018917 0.000005993 -0.000021194 -0.000006795 -0.000001547 -0.000034721 -0.000012229 0.000013547 0.000011183 -0.000001445 -0.000010533 -0.000019347 0.000005052 -0.000020867 0.000021921 -0.000020595 -0.000094035 0.000022565 0.000013606 -0.000012867 -0.000080467 0.000039280 -0.000033689 0.000039699 0.000032562 -0.000057527 -0.000007728 0.000003610 0.000029127 -0.000007639 -0.000021762 0.000019481 0.000158290 -0.000026279 0.000026344 -0.000130082 -0.000000655 -0.000030868 -0.000041832 -0.000044526 0.000025212 0.000005161 0.000016574 0.000030310 -0.000016409 -0.000067228 -0.000017933 0.000018309 -0.000019060 0.000004214 -0.000006272 0.000011915 0.000017642 -0.000053745 -0.000032729 -0.000001726 0.000012266 0.000014519 0.000028856 -0.000008149 0.000079735 0.000028608 -0.000037232 -0.000090504 -0.000089078 0.000056291 -0.000004118 -0.000017791 0.000013197 -0.000082390 0.000048945 0.000005447 0.000043193 0.000011787 0.000012946 0.000017560 0.000018676 0.000005324 0.000049804 -0.000022741 0.000016697 0.000002101 0.000052638 0.000020388 0.000042140 0.000023749 -0.000020461 0.000029231 -0.000061606 0.000057024 0.000012015 0.000030493 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.263,-.8094,3.4565;2.9147,3.3094,2.2447;1.9801,-1.553,-2.0012;-.7044,-2.8691,-1.0477;-.4039,-2.3263,-.289;-3.2406,.2928,.3257;-2.3979,.8124,.328;-.0126,-2.6988,-1.7161;-3.9555,.9314,.4378;2.718,2.3868,2.0415;1.817,2.228,2.4102;1.3786,-1.8944,-2.7013;1.9422,-2.3125,-3.3634;-2.68,-1.5227,2.3525;-2.4444,-2.3239,1.8677;-2.9123,-.8708,1.6545;-.7788,1.362,.3841;-.4261,1.7806,-.4303;-.3207,.4905,.4459;2.7865,-.8555,-.5881;3.6496,-1.1928,-.3193;2.8697,.133,-.6347;.4034,-1.0852,.7662;.4192,-1.088,1.7427;1.3297,-1.0459,.4466;-.4731,.0938,-3.3624;-1.277,-.2452,-2.9111;.2063,-.5912,-3.191;.1587,1.9253,2.9301;.0636,1.0077,3.2535;-.223,1.8821,2.0278;-2.6326,-1.1116,-2.0392;-2.9264,-.5969,-1.2617;-2.0225,-1.787,-1.6688;.3552,2.2509,-1.966;.0518,1.4961,-2.534;.1022,3.0603,-2.4262;2.8085,1.8337,-.6772;2.7073,2.0848,.267;-.0618,-1.3599,4.2227;1.9558,2.0416,-1.1095;-1.1679,-1.0661,3.1604; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization 14H2O CONF85 water EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.263,-.8094,3.4565;2.9147,3.3094,2.2447;1.9801,-1.553,-2.0013;-.7044,-2.8691,-1.0477;-.4039,-2.3263,-.289;-3.2406,.2928,.3257;-2.3979,.8124,.328;-.0126,-2.6988,-1.7161;-3.9555,.9314,.4378;2.718,2.3868,2.0415;1.817,2.228,2.4102;1.3786,-1.8944,-2.7013;1.9422,-2.3125,-3.3634;-2.68,-1.5227,2.3525;-2.4444,-2.3239,1.8677;-2.9123,-.8708,1.6545;-.7788,1.362,.3841;-.4261,1.7806,-.4303;-.3207,.4905,.4459;2.7865,-.8555,-.5881;3.6496,-1.1928,-.3193;2.8697,.133,-.6347;.4034,-1.0852,.7662;.4192,-1.088,1.7427;1.3297,-1.0459,.4466;-.4731,.0938,-3.3624;-1.277,-.2452,-2.9111;.2063,-.5912,-3.191;.1587,1.9253,2.9301;.0636,1.0077,3.2535;-.223,1.8821,2.0278;-2.6326,-1.1116,-2.0392;-2.9264,-.5969,-1.2617;-2.0225,-1.787,-1.6688;.3552,2.2509,-1.966;.0518,1.4961,-2.534;.1022,3.0603,-2.4262;2.8085,1.8337,-.6772;2.7073,2.0848,.267;-.0618,-1.3599,4.2227;1.9558,2.0416,-1.1095;-1.1679,-1.0661,3.1604; Optimization 14H2O CONF85 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 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 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 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF85/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 1 1 1 1 2 3 3 4 4 4 5 6 6 6 6 7 10 10 11 12 12 14 14 14 17 17 17 18 19 20 20 20 22 23 23 26 26 26 27 29 29 32 32 35 35 35 38 38 24 30 40 42 10 12 20 5 8 34 23 7 9 16 33 17 11 39 29 13 28 15 16 42 18 19 31 35 23 21 22 25 38 24 25 27 28 36 32 30 31 33 34 36 37 41 39 41 1.8655 1.8573 0.9647 0.9862 0.965 0.9841 1.7703 0.9801 0.9769 1.8149 1.8181 0.9899 0.9651 1.7965 1.8467 1.7108 0.9864 1.8 1.7641 0.9648 1.82 0.9657 0.9829 1.7741 0.9813 0.9866 1.8114 1.786 1.7634 0.9649 0.9931 1.7969 1.7023 0.9767 0.9807 0.9823 0.9798 1.7112 1.8299 0.9776 0.9807 0.9776 0.9826 0.9922 0.9648 1.8274 0.9822 0.9784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 24 24 24 30 30 40 5 5 8 7 7 7 9 9 16 2 2 11 3 3 13 15 15 16 7 7 7 18 18 19 3 3 3 21 21 22 5 5 5 19 19 24 1 27 27 28 11 11 30 1 27 27 33 18 18 18 36 36 37 22 22 39 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 24 26 26 26 29 29 29 30 32 32 32 35 35 35 35 35 35 38 38 38 30 40 42 40 42 42 8 34 34 9 16 33 16 33 33 11 39 39 13 28 28 16 42 42 18 19 31 19 31 31 21 22 25 22 25 25 19 24 25 24 25 25 23 28 36 36 30 31 31 29 33 34 34 36 37 41 37 41 41 39 41 41 88.9314 124.6235 91.1915 127.4808 112.5342 106.3368 102.4719 99.0531 100.1573 106.4427 100.5282 96.3178 118.5581 122.9964 107.0153 105.1521 111.6684 109.6374 106.3392 109.6756 120.1273 104.5565 103.5432 110.7421 116.7483 99.0755 114.3555 105.1814 121.3551 93.1106 119.4765 113.1334 92.7881 106.6216 121.8564 101.5655 108.7985 125.8397 104.9306 100.9974 107.0331 108.0977 155.8139 104.2324 108.1458 105.9938 110.4906 95.871 103.0142 166.3144 110.6277 92.5881 104.3985 99.0968 121.0869 87.1314 106.5647 116.6776 123.3163 103.5976 104.7531 106.2985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 4 6 10 6 17 17 20 20 26 12 17 6 4 26 10 35 1 12 4 6 10 6 17 17 20 20 26 12 17 6 4 26 10 35 1 3 5 7 11 16 18 19 22 25 27 28 31 33 34 36 39 41 42 3 5 7 11 16 18 19 22 25 27 28 31 33 34 36 39 41 42 20 23 17 29 14 35 23 38 23 32 26 29 32 32 35 38 38 14 20 23 17 29 14 35 23 38 23 32 26 29 32 32 35 38 38 14 4 3 4 3 2 2 2 1 2 1 1 1 5 2 1 4 1 3 4 3 4 3 2 2 2 1 2 1 1 1 5 2 1 4 1 3 -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 -2 171.31 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.5969 168.3498 176.1495 178.1422 180.874 179.8591 174.8162 184.3879 177.5205 174.2738 166.8666 171.4369 173.8964 173.9563 179.6922 178.3545 170.4356 186.557 174.1572 185.8226 182.9478 183.1394 169.4786 172.3605 184.806 163.5679 188.9486 182.3447 172.9456 181.7158 174.3735 179.34 188.6978 174.3787 181.3058 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 24 24 30 30 40 40 30 40 42 24 40 42 8 8 8 34 34 34 5 5 8 8 7 7 9 9 33 33 9 9 9 16 16 16 33 33 33 7 7 9 9 16 16 2 2 39 39 2 2 11 11 13 13 13 28 28 28 3 3 13 13 7 7 7 18 18 18 31 31 31 7 7 18 18 19 19 7 7 7 19 19 19 31 31 31 3 3 3 21 21 21 22 22 22 3 3 21 21 25 25 5 19 25 28 28 36 36 27 27 27 28 28 28 11 31 18 18 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 26 26 26 26 26 26 26 26 26 26 29 29 35 35 35 35 35 35 14 14 14 14 14 14 24 24 24 30 30 30 23 23 23 23 23 23 32 32 32 32 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 32 32 32 32 32 32 29 29 29 29 38 38 38 38 20 20 20 20 20 20 26 26 26 26 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 35 35 35 35 35 35 35 35 35 23 23 23 23 23 23 23 23 23 38 38 38 38 38 38 24 24 24 32 32 32 32 35 35 35 35 35 35 30 30 38 38 38 38 38 38 15 16 15 16 15 16 23 23 23 29 29 29 19 24 25 19 24 25 27 33 27 33 15 42 15 42 15 42 18 19 31 18 19 31 18 19 31 27 34 27 34 27 34 30 31 30 31 22 41 22 41 21 22 25 21 22 25 27 36 27 36 5 24 25 5 24 25 5 24 25 11 30 11 30 11 30 36 37 41 36 37 41 36 37 41 5 19 24 5 19 24 5 19 24 39 41 39 41 39 41 1 1 1 33 34 33 34 18 37 41 18 37 41 1 1 22 39 22 39 22 39 47.6772 -62.2518 134.5878 24.6588 -77.5675 172.5035 -76.9856 146.404 35.5338 40.0132 174.586 -50.8335 89.7318 -148.1493 -22.0402 -10.9302 111.1887 -122.7021 83.3631 -27.3119 -20.4832 -131.1582 -101.4596 8.2724 143.0989 -107.1692 -1.9033 107.8286 -81.4581 168.5935 73.1793 154.4668 44.5184 -50.8958 47.1321 -62.8164 -158.2305 -16.5881 79.3758 97.5519 -166.4843 -118.7814 -22.8176 -146.4501 107.9388 94.2721 -11.3391 164.631 -85.0733 -77.319 32.9766 -25.9077 103.5751 -154.1925 -159.1018 -29.619 72.6134 -104.4632 7.9618 130.8599 -116.7151 41.3812 -91.6622 155.7504 -80.5283 146.4283 33.8408 155.9247 22.8813 -89.7062 173.713 62.6736 -32.2868 -143.3261 74.6541 -36.3853 -46.3474 69.1631 -162.7318 58.6234 174.1338 -57.761 158.133 -86.3566 41.7486 19.7418 -91.5581 159.3059 -106.7064 141.9938 32.8578 132.9002 21.6004 -87.5356 144.6644 34.3847 -79.6194 170.1008 48.5856 -61.6942 -79.3468 43.6987 155.8742 114.5579 9.0773 3.6027 -101.8779 23.5912 -102.5136 113.0812 -86.6176 147.2776 2.8724 -96.5573 4.889 74.6843 -33.7877 -23.9679 -132.44 -158.8039 92.724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00036 0.00051 0.00058 0.00064 0.00082 0.00106 0.00116 0.00129 0.00144 0.00149 0.00177 0.00198 0.00212 0.00236 0.00259 0.00264 0.00290 0.00337 0.00350 0.00365 0.00409 0.00417 0.00460 0.00496 0.00528 0.00545 0.00559 0.00584 0.00605 0.00630 0.00639 0.00677 0.00697 0.00743 0.00782 0.00789 0.00853 0.00866 0.00907 0.00927 0.00969 0.00998 0.01014 0.01050 0.01076 0.01101 0.01120 0.01136 0.01146 0.01162 0.01204 0.01231 0.01255 0.01277 0.01327 0.01359 0.01393 0.01439 0.01465 0.01494 0.01512 0.01542 0.01549 0.01617 0.01629 0.01687 0.01715 0.01721 0.01791 0.01831 0.01915 0.01977 0.02036 0.02062 0.02134 0.02488 0.03298 0.03455 0.03896 0.04124 0.04138 0.04489 0.04585 0.05267 0.05437 0.05496 0.05845 0.06427 0.06693 0.07024 0.08305 0.32397 0.34602 0.37101 0.38352 0.40409 0.40667 0.41882 0.42049 0.43310 0.43693 0.43908 0.44354 0.44920 0.45058 0.45149 0.45894 0.46147 0.46393 0.46942 0.47136 0.47631 0.52465 0.52690 0.52714 0.52760 0.52790 0.52831 0.52832 Angle between quadratic step and forces= 67.78 degrees. 1 2 3 0.00850453 0.00014901 0.00000004 0.00011863 0.00002719 0.00002719 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 3.52526 3.50980 1.82296 1.86357 1.82350 1.85974 3.34529 1.85209 1.84604 3.42975 3.43576 1.87067 1.82386 3.39490 3.48981 3.23292 1.86400 3.40158 3.33362 1.82321 3.43933 1.82490 1.85740 3.35264 1.85434 1.86435 3.42302 3.37506 3.33234 1.82341 1.87677 3.39571 3.21695 1.84567 1.85318 1.85622 1.85160 3.23372 3.45800 1.84730 1.85327 1.84738 1.85682 1.87494 1.82322 3.45333 1.85601 1.84884 1.55215 2.17509 1.59159 2.22496 1.96409 1.85593 1.78847 1.72880 1.74808 1.85778 1.75455 1.68106 2.06923 2.14669 1.86777 1.83525 1.94898 1.91353 1.85597 1.91420 2.09662 1.82485 1.80717 1.93281 2.03764 1.72919 1.99588 1.83576 2.11805 1.62509 2.08526 1.97455 1.61946 1.86090 2.12680 1.77265 1.89889 2.19632 1.83138 1.76274 1.86808 1.88666 2.71946 1.81920 1.88750 1.84994 1.92842 1.67327 1.79794 2.90273 1.93082 1.61597 1.82210 1.72956 2.11337 1.52073 1.85990 2.03641 2.15228 1.80812 1.82829 1.85526 2.98992 2.89021 2.93826 3.07439 3.10917 3.15685 3.13913 3.05112 3.21818 3.09832 3.04165 2.91237 2.99214 3.03506 3.03611 3.13622 3.11287 2.97466 3.25603 3.03962 3.24322 3.19304 3.19639 2.95796 3.00826 3.22547 2.85480 3.29777 3.18251 3.01847 3.17154 3.04339 3.13007 3.29340 3.04348 3.16438 0.83212 -1.08650 2.34900 0.43038 -1.35381 3.01075 -1.34365 2.55523 0.62018 0.69836 3.04710 -0.88721 1.56612 -2.58569 -0.38467 -0.19077 1.94061 -2.14156 1.45496 -0.47668 -0.35750 -2.28914 -1.77080 0.14438 2.49755 -1.87046 -0.03322 1.88196 -1.42171 2.94251 1.27722 2.69595 0.77699 -0.88830 0.82261 -1.09635 -2.76164 -0.28952 1.38537 1.70260 -2.90570 -2.07313 -0.39824 -2.55604 1.88389 1.64536 -0.19791 2.87335 -1.48481 -1.34947 0.57555 -0.45218 1.80773 -2.69117 -2.77685 -0.51695 1.26734 -1.82323 0.13896 2.28394 -2.03706 0.72224 -1.59981 2.71836 -1.40548 2.55566 0.59063 2.72140 0.39935 -1.56567 3.03186 1.09386 -0.56351 -2.50151 1.30296 -0.63504 -0.80891 1.20712 -2.84020 1.02317 3.03921 -1.00812 2.75994 -1.50721 0.72865 0.34456 -1.59799 2.78041 -1.86238 2.47826 0.57348 2.31955 0.37700 -1.52778 2.52487 0.60013 -1.38962 2.96882 0.84798 -1.07677 -1.38486 0.76269 2.72052 1.99941 0.15843 0.06288 -1.77810 0.41174 -1.78920 1.97364 -1.51176 2.57048 0.05013 -1.68524 0.08533 1.30349 -0.58971 -0.41832 -2.31151 -2.77165 1.61834 0.00001 -0.00004 -0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00005 -0.00003 -0.00001 -0.00000 0.00006 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00004 0.00001 -0.00005 0.00003 -0.00002 0.00003 -0.00000 -0.00000 0.00002 0.00002 -0.00002 -0.00003 -0.00000 0.00001 0.00002 -0.00004 -0.00000 -0.00001 -0.00004 0.00001 -0.00002 0.00000 -0.00004 0.00003 0.00000 -0.00000 0.00002 -0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00000 -0.00001 -0.00000 0.00001 0.00004 -0.00002 -0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00005 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00001 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0.00086 0.00186 0.00028 0.00339 0.00091 0.00508 0.00042 0.00142 0.00013 -0.01025 -0.00283 -0.00021 0.00570 0.00741 -0.00392 -0.00083 -0.00251 -0.00116 0.00550 0.00027 0.00319 -0.00441 -0.00272 -0.00233 -0.00025 -0.00294 0.00055 -0.00091 -0.00231 0.00061 -0.00302 -0.00016 -0.00048 0.00101 -0.00015 0.00047 -0.00285 -0.00615 -0.00018 -0.00216 0.00213 -0.00277 -0.00534 0.00105 0.00122 -0.00234 -0.00266 -0.00035 -0.00282 0.00007 0.00031 -0.00247 -0.00025 -0.00135 0.00009 0.00190 0.00237 0.00035 -0.00140 0.00248 0.00581 -0.00167 0.00058 0.00697 0.00921 -0.01519 -0.01294 0.01859 0.02121 0.01327 -0.04400 -0.02961 -0.05167 0.00204 -0.00453 -0.00036 0.00163 -0.00494 -0.00078 -0.00051 -0.00741 -0.00087 -0.00777 0.00207 -0.00003 0.00125 -0.00085 0.00066 -0.00143 -0.00078 -0.00343 -0.00508 -0.00003 -0.00268 -0.00433 -0.00835 -0.01100 -0.01264 0.01017 0.00538 0.00462 -0.00017 0.00710 0.00231 0.00581 0.00928 0.00420 0.00767 -0.01393 -0.01737 -0.01062 -0.01406 -0.00065 0.00759 0.00535 -0.00519 0.00305 0.00081 -0.00399 -0.00208 -0.00686 -0.00496 0.00740 0.00995 0.00776 -0.00535 -0.00280 -0.00499 -0.00691 -0.00436 -0.00656 -0.00879 0.00234 -0.01034 0.00080 -0.00881 0.00232 0.00500 0.00355 0.00133 0.00745 0.00600 0.00378 0.00990 0.00845 0.00623 -0.00357 0.00302 0.00057 -0.00595 0.00064 -0.00181 -0.00016 0.00644 0.00398 -0.00912 -0.00707 -0.00079 0.00126 -0.00944 -0.00739 0.00054 -0.00826 -0.00408 -0.00106 0.00070 -0.00182 -0.00005 -0.00424 -0.00155 0.00042 -0.00499 -0.00230 -0.00033 0.04232 0.03589 0.00310 0.00785 0.00381 0.00856 0.00328 0.00803 -0.00438 -0.00856 0.00001 -0.00027 -0.00001 -0.00010 0.00161 0.00014 0.00007 -0.00408 -0.00325 -0.00034 -0.00000 -0.00037 0.00865 0.00131 0.00009 -0.00132 0.00079 -0.00004 -0.00044 0.00001 0.00011 0.00296 0.00002 -0.00041 0.00323 -0.00180 0.00316 -0.00000 -0.00019 0.00457 0.00248 -0.00005 -0.00027 -0.00010 0.00001 0.00055 0.00114 0.00049 -0.00014 -0.00042 0.00032 -0.00013 0.00002 -0.00462 0.00013 0.00024 0.00669 0.01107 0.00445 -0.01219 -0.00540 0.00104 -0.00019 0.00273 0.00010 -0.00022 0.00350 -0.00421 -0.00322 -0.00386 0.00835 0.00065 -0.00275 0.00684 0.00062 0.00043 0.00226 -0.00019 -0.00131 -0.00189 0.01188 -0.00044 -0.01448 -0.00012 0.00033 0.00307 0.00365 0.00341 0.00073 -0.00014 -0.00614 -0.00220 -0.00682 0.00086 0.00187 0.00026 0.00338 0.00090 0.00502 0.00042 0.00141 0.00013 -0.01034 -0.00284 -0.00025 0.00559 0.00741 -0.00390 -0.00082 -0.00252 -0.00115 0.00550 0.00027 0.00319 -0.00441 -0.00272 -0.00233 -0.00026 -0.00294 0.00055 -0.00091 -0.00231 0.00058 -0.00305 -0.00013 -0.00048 0.00099 -0.00016 0.00046 -0.00288 -0.00618 -0.00019 -0.00216 0.00212 -0.00278 -0.00532 0.00106 0.00122 -0.00236 -0.00266 -0.00044 -0.00284 0.00002 0.00030 -0.00249 -0.00027 -0.00135 0.00007 0.00188 0.00236 0.00035 -0.00140 0.00247 0.00575 -0.00159 0.00063 0.00691 0.00914 -0.01523 -0.01300 0.01859 0.02121 0.01328 -0.04399 -0.02979 -0.05160 0.00204 -0.00454 -0.00035 0.00162 -0.00496 -0.00077 -0.00051 -0.00742 -0.00087 -0.00777 0.00204 -0.00005 0.00126 -0.00084 0.00066 -0.00143 -0.00075 -0.00343 -0.00508 0.00000 -0.00267 -0.00432 -0.00831 -0.01098 -0.01263 0.01015 0.00535 0.00464 -0.00017 0.00711 0.00230 0.00582 0.00929 0.00418 0.00764 -0.01393 -0.01737 -0.01064 -0.01408 -0.00066 0.00760 0.00535 -0.00519 0.00306 0.00081 -0.00397 -0.00208 -0.00686 -0.00496 0.00738 0.00992 0.00774 -0.00535 -0.00280 -0.00499 -0.00692 -0.00438 -0.00657 -0.00880 0.00241 -0.01031 0.00090 -0.00880 0.00241 0.00501 0.00356 0.00135 0.00745 0.00601 0.00379 0.00988 0.00843 0.00622 -0.00358 0.00302 0.00061 -0.00596 0.00064 -0.00178 -0.00017 0.00643 0.00401 -0.00912 -0.00708 -0.00079 0.00126 -0.00944 -0.00739 0.00053 -0.00828 -0.00411 -0.00107 0.00070 -0.00183 -0.00006 -0.00423 -0.00155 0.00042 -0.00498 -0.00229 -0.00033 0.04232 0.03587 0.00310 0.00784 0.00381 0.00855 0.00329 0.00803 3.52088 3.50123 1.82297 1.86330 1.82350 1.85964 3.34690 1.85223 1.84611 3.42567 3.43251 1.87033 1.82385 3.39453 3.49846 3.23423 1.86408 3.40026 3.33441 1.82317 3.43889 1.82492 1.85751 3.35560 1.85436 1.86394 3.42626 3.37326 3.33550 1.82340 1.87658 3.40028 3.21943 1.84562 1.85291 1.85612 1.85161 3.23427 3.45913 1.84780 1.85313 1.84696 1.85714 1.87481 1.82324 3.44871 1.85614 1.84908 1.55884 2.18616 1.59605 2.21277 1.95869 1.85697 1.78828 1.73153 1.74818 1.85755 1.75805 1.67685 2.06601 2.14283 1.87612 1.83590 1.94623 1.92037 1.85659 1.91463 2.09887 1.82466 1.80586 1.93093 2.04953 1.72875 1.98140 1.83565 2.11838 1.62816 2.08891 1.97796 1.62019 1.86075 2.12065 1.77045 1.89207 2.19718 1.83325 1.76300 1.87146 1.88756 2.72449 1.81962 1.88891 1.85008 1.91809 1.67043 1.79769 2.90833 1.93822 1.61207 1.82128 1.72705 2.11221 1.52623 1.86017 2.03959 2.14787 1.80539 1.82596 1.85500 2.98699 2.89076 2.93735 3.07207 3.10975 3.15380 3.13900 3.05064 3.21917 3.09816 3.04211 2.90949 2.98596 3.03488 3.03395 3.13835 3.11009 2.96934 3.25709 3.04083 3.24086 3.19038 3.19595 2.95512 3.00828 3.22577 2.85230 3.29751 3.18117 3.01854 3.17342 3.04575 3.13043 3.29199 3.04596 3.17013 0.83053 -1.08586 2.35591 0.43951 -1.36903 2.99776 -1.32507 2.57645 0.63346 0.65437 3.01731 -0.93881 1.56816 -2.59023 -0.38503 -0.18915 1.93565 -2.14233 1.45445 -0.48410 -0.35837 -2.29692 -1.76876 0.14433 2.49880 -1.87130 -0.03256 1.88053 -1.42246 2.93908 1.27214 2.69596 0.77432 -0.89262 0.81430 -1.10734 -2.77428 -0.27937 1.39071 1.70724 -2.90587 -2.06602 -0.39594 -2.55021 1.89317 1.64954 -0.19026 2.85943 -1.50218 -1.36011 0.56147 -0.45283 1.81532 -2.68582 -2.78204 -0.51389 1.26816 -1.82720 0.13688 2.27708 -2.04202 0.72962 -1.58988 2.72609 -1.41083 2.55285 0.58564 2.71447 0.39497 -1.57223 3.02307 1.09627 -0.57382 -2.50062 1.29416 -0.63263 -0.80391 1.21069 -2.83886 1.03062 3.04522 -1.00433 2.76982 -1.49877 0.73487 0.34098 -1.59497 2.78102 -1.86834 2.47889 0.57170 2.31938 0.38342 -1.52377 2.51575 0.59305 -1.39041 2.97008 0.83854 -1.08416 -1.38433 0.75441 2.71641 1.99834 0.15913 0.06105 -1.77817 0.40751 -1.79075 1.97405 -1.51674 2.56819 0.04981 -1.64292 0.12120 1.30659 -0.58186 -0.41451 -2.30296 -2.76836 1.62637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000017 0.039399 0.008636 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.565369e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1291.9358928841 42 42 42 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) -0.0444883738 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.341430 0.000000 5.947403 6.522596 0.000000 4.972462 7.881105 3.138164 0.000000 4.043489 7.013854 3.035375 0.980083 0.000000 4.458996 7.118225 6.006446 4.279740 3.909496 0.000000 4.120142 6.175169 5.494337 4.279462 3.769340 0.989917 0.000000 5.512541 7.768865 2.316269 0.976885 1.525910 4.851689 4.711339 0.000000 5.077212 7.491304 6.881344 5.217295 4.873867 0.965143 1.565985 5.776199 0.000000 4.593984 0.964956 5.692997 6.991492 6.114848 6.544712 5.620304 6.887602 7.016149 0.000000 3.827161 1.549732 5.812352 6.655487 5.741102 5.802523 4.909741 6.681860 6.236526 0.986384 0.000000 6.464548 7.341808 0.984130 2.832489 3.030322 5.939959 5.546642 1.884933 6.803773 6.528169 6.581339 0.000000 7.323446 8.000072 1.559992 3.560448 3.867346 6.874470 6.498300 2.585378 7.730124 7.203977 7.346124 0.964800 0.000000 2.751315 7.393352 6.377560 4.156633 3.578285 2.778133 3.103301 5.005200 3.363857 6.672332 5.856165 6.492400 7.393271 0.000000 3.094665 7.784394 5.927864 3.438667 2.968993 3.139843 3.494108 4.347140 3.863281 6.990875 6.258960 5.972859 6.826913 0.965696 0.000000 3.204705 7.195623 6.145394 4.021184 3.491078 1.796504 2.203918 4.807369 2.411783 6.516368 5.704468 6.199372 7.129094 0.982895 1.541354 0.000000 3.797501 4.571220 4.668943 4.467451 3.767948 2.684536 1.710787 4.635564 3.206204 4.003128 3.404934 4.977789 5.911812 3.976279 4.308296 3.339382 0.000000 4.673558 4.544615 4.401165 4.698742 4.109373 3.272065 2.323964 4.678598 3.732530 4.045066 3.646962 4.681837 5.564581 4.871965 5.118732 4.190226 0.981274 0.000000 3.279733 4.652870 3.931682 3.696641 2.912288 2.929052 2.105367 3.865353 3.661520 3.921143 3.383350 4.298855 5.242899 3.640680 3.801662 3.167115 0.986573 1.563096 0.000000 5.065551 5.038592 1.770253 4.056120 3.525813 6.203124 5.522591 3.536218 7.049812 4.175144 4.408788 2.743595 3.246190 6.242978 5.962316 6.124182 4.309747 4.158636 3.540494 0.000000 5.450915 5.233008 2.397052 4.722096 4.209170 7.077990 6.404124 4.198884 7.932457 4.388065 4.744548 3.365082 3.665371 6.878389 6.572672 6.859955 5.160747 5.046261 4.379766 0.964905 0.000000 5.238324 4.287439 2.345543 4.685927 4.109104 6.187369 5.397826 4.182879 6.954970 3.502057 3.842970 3.256533 3.779725 6.516493 6.367008 6.299234 3.982499 3.690314 3.387341 0.993145 1.570228 0.000000 2.785334 5.273046 3.219235 2.774858 1.818127 3.920633 3.411763 2.989706 4.814013 4.363336 3.959602 3.691750 4.574629 3.495072 3.295146 3.439359 2.744545 3.214378 1.763399 2.750574 3.424594 3.086942 0.000000 1.865489 5.080989 4.082896 3.495931 2.517730 4.160321 3.680875 3.839850 4.991889 4.177090 3.659947 4.617351 5.467277 3.188431 3.121476 3.339767 3.046910 3.696647 2.172692 3.330245 3.833889 3.626025 0.976686 0.000000 3.413511 4.971345 2.583064 3.113629 2.277289 4.763858 4.166861 3.034959 5.643027 4.031728 3.848619 3.260622 4.061435 4.465180 4.230466 4.414137 3.201286 3.441087 2.254858 1.796930 2.447497 2.220559 0.980663 1.584511 0.000000 6.881637 7.297680 3.253089 3.766906 3.912411 4.615265 4.223793 3.274294 5.222079 6.681511 6.566746 2.796147 3.409344 6.335878 6.089710 5.661205 3.967107 3.382961 3.831941 4.384350 5.283188 4.314631 4.382111 5.315500 4.365478 0.000000 6.472466 7.535741 3.625860 3.268739 3.459533 3.823882 3.587032 3.007839 4.446771 6.885897 6.633703 3.133022 3.852465 5.595163 5.340436 4.889803 3.699951 3.313929 3.567273 4.720239 5.646840 4.745559 4.129341 5.024460 4.325544 0.982269 0.000000 6.667635 7.217817 2.342454 3.257577 3.435768 5.002965 4.597333 2.581764 5.727733 6.523519 6.474262 1.820015 2.450714 6.318945 5.968142 5.769121 4.191290 3.694129 3.830807 3.674592 4.523849 3.762079 3.992758 4.963246 3.834228 0.979823 1.548597 0.000000 2.816613 3.159276 6.303486 6.289198 5.362375 4.582876 3.813910 6.557316 4.911885 2.748220 1.764076 6.913068 7.794028 4.503378 5.095164 4.344741 2.770998 3.414006 2.908516 5.197609 5.698032 4.823831 3.715540 3.249192 4.045604 6.583977 6.394670 6.618375 0.000000 1.857305 3.800583 6.151575 5.841169 4.887019 4.472148 3.828255 6.199995 4.907893 3.227534 2.296712 6.753526 7.637716 3.839512 4.394322 3.865448 3.011408 3.795722 2.880507 5.063849 5.519635 4.874112 3.268338 2.607757 3.701160 6.700177 6.431838 6.641376 0.977550 0.000000 3.047499 3.453882 5.734705 5.680194 4.807402 3.811619 2.960382 5.919947 4.166978 2.984050 2.104208 6.260299 7.165695 4.211308 4.759324 3.866606 1.811386 2.468561 2.109121 4.836752 5.473708 4.439937 3.284658 3.052076 3.672136 5.684573 5.479856 5.791142 0.980710 1.532703 0.000000 5.992404 8.286686 4.633918 2.790950 3.083064 2.816909 3.059488 3.080265 3.472673 7.584181 7.123856 4.140084 4.911655 4.411134 4.094915 3.712061 3.927810 3.977693 3.753343 5.615817 6.513876 5.813529 4.133742 4.859694 4.677958 2.804866 1.829893 3.107516 6.458166 6.306571 5.595423 0.000000 5.422235 7.853188 5.053198 3.185226 3.209303 1.846728 2.189219 3.621432 2.506631 7.188416 6.630501 4.721056 5.573461 3.739030 3.606620 2.929078 3.340408 3.549008 3.299767 5.758253 6.669877 5.875460 3.929157 4.523358 4.608095 3.302807 2.358943 3.679102 5.783675 5.648161 4.926952 0.977589 0.000000 5.506363 8.103371 4.023265 1.814946 2.194169 3.128455 3.299200 2.207640 3.945067 7.325269 6.892069 3.556002 4.343655 4.083219 3.601723 3.560193 3.959478 4.100018 3.543349 5.016194 5.860679 5.356321 3.508076 4.253101 4.032573 2.967577 2.115743 2.952099 6.299867 6.032437 5.510460 0.982588 1.548831 0.000000 6.257098 5.039954 4.136605 5.308535 4.933507 4.692057 3.861546 4.969692 5.108942 4.654161 4.613964 4.332657 5.029504 6.488602 6.592708 5.790494 2.756621 1.786006 3.061574 4.178502 5.042260 3.546942 4.312381 4.990678 4.199979 2.699852 3.128564 3.098472 4.910848 5.373400 4.052214 4.498759 4.401701 4.695403 0.000000 6.426499 5.858273 3.646757 4.672832 4.456221 4.523862 3.828789 4.274374 5.020834 5.369958 5.300599 3.644672 4.332025 6.360290 6.340162 5.650789 3.036922 2.175902 3.166955 4.098132 5.007881 3.661363 4.204425 5.010198 4.120514 1.711211 2.222625 2.193687 5.481928 5.807993 4.586269 3.775039 3.856031 3.978712 0.992175 0.000000 7.050806 5.457876 4.998975 6.140747 5.817156 5.138686 4.346216 5.803912 5.403672 5.220679 5.198422 5.123896 5.755943 7.181949 7.342497 6.418191 3.399688 2.429018 3.877075 5.090927 5.925543 4.408785 5.240880 5.889677 5.159557 3.163543 3.614427 3.732228 5.475493 6.039280 4.618582 5.003421 4.889173 5.346495 0.964808 1.568786 0.000000 5.788552 3.275038 3.729534 5.881715 5.270326 6.322280 5.400043 5.438934 6.914421 2.775772 3.266515 4.476731 5.015690 7.111141 7.166273 6.743822 3.770624 3.244399 3.585695 2.690819 3.161588 1.702335 4.048176 4.483402 3.426696 4.583299 5.099392 4.355618 4.476817 4.864820 4.063116 6.335271 6.256107 6.118175 2.802494 3.340805 3.447811 0.000000 5.231838 2.335373 4.348233 6.157054 5.426483 6.212219 5.261774 5.849208 6.764081 1.800037 2.325184 5.139100 5.753305 6.810780 6.967019 6.499329 3.562191 3.224405 3.426713 3.063125 3.460417 2.156093 3.950429 4.180871 3.425133 5.220262 5.603900 5.037238 3.689572 4.131396 3.424645 6.637007 6.423952 6.411659 3.247506 3.904275 3.871823 0.982157 0.000000 0.964668 5.880065 6.553187 5.519764 4.626702 5.293606 5.034354 6.088002 5.893791 5.150110 4.437191 7.092378 7.903909 3.221662 3.486013 3.867854 4.760052 5.625490 4.213669 5.613423 5.867940 5.866616 3.498499 2.540788 4.036540 7.734045 7.321885 7.458270 3.537221 2.561373 3.918504 6.773580 6.234317 6.223811 7.177189 7.336337 7.985782 6.515118 5.931438 0.000000 5.822319 3.711711 3.703680 5.585323 5.031931 5.667467 4.746831 5.168607 6.210494 3.260117 3.527308 4.284826 4.902902 6.795616 6.876282 6.310351 3.189151 2.490508 3.163462 3.058646 3.735648 2.168731 3.962932 4.504489 3.513756 3.843080 4.350467 3.784912 4.422781 4.866668 3.822927 5.644530 5.551670 5.549645 1.827426 2.439666 2.491418 0.978363 1.568811 6.638767 0.000000 0.986161 6.054063 6.065417 4.601460 3.750972 3.765343 3.614400 5.270662 4.378758 5.317468 4.508232 6.444328 7.333841 1.774141 2.209655 2.312753 3.708791 4.641901 3.241771 5.452712 5.944147 5.669477 2.863833 2.128162 3.688208 6.661389 6.127663 6.515660 3.280472 2.413702 3.296657 5.402081 4.781970 4.956842 6.293029 6.362217 7.060460 6.240800 5.772120 1.561498 6.135723 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3595,2.2468,-1.441;-4.3682,-2.2177,.6955;1.6776,-2.1096,-1.75;2.4277,.9376,-1.7482;1.4531,.9157,-1.6473;.7052,2.658,1.7716;.174,1.8227,1.7804;2.6581,-.0113,-1.7781;.5618,3.0819,2.6267;-3.7066,-1.872,.0839;-3.626,-.9143,.3057;2.6138,-1.8818,-1.5497;3.156,-2.5382,-2.0035;-.2997,3.8312,-.5374;.3878,3.6491,-1.1907;.0475,3.4499,.2994;-.6808,.3871,1.4128;-.3303,-.4458,1.7954;-.4834,.3312,.4478;-.0765,-2.2471,-1.9443;-.4347,-2.6891,-2.7236;-.5258,-2.6519,-1.1564;-.2613,.4204,-1.2993;-1.0633,.9108,-1.5643;-.3352,-.4942,-1.6453;2.8643,-1.3794,1.1896;2.928,-.3992,1.1924;2.8099,-1.6145,.2399;-3.3431,.7702,.7466;-3.1488,1.3042,-.0489;-2.4552,.624,1.1367;3.0814,1.4045,.9246;2.3078,1.8745,1.2937;2.8836,1.3239,-.0345;.4388,-2.0073,2.1954;1.357,-1.8176,1.8709;.5256,-2.2999,3.1107;-1.2596,-3.166,.291;-2.1129,-2.6798,.3026;-2.7987,2.6556,-2.1963;-.7113,-2.7752,1.0008;-1.6888,2.8969,-1.1248; 0.3271491 0.3103208 0.2296322 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= 476 RedAO= T EigKep= 1.11D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74360968349 -1070.74360968 1 1.067097928357e+03 -5.115121818140e+03 1.685374300703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12825 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340170. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.07D+01 1.59D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.82D+00 1.68D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 2.10D-02 1.35D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 6.24D-05 5.40D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 9.82D-08 1.93D-05. 73 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 9.84D-11 5.64D-07. 6 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 6.80D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 709 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.490 0.573 157.936 0.976 -0.046 155.653 146.133 0.015 145.283 0.826 0.330 145.822 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14884.800S Tue Nov 5 06:34:37 2024 -19.12892 -19.12881 -19.12814 -19.12786 -19.12706 -19.12477 -19.12138 -19.12097 -19.11798 -19.11333 -19.11301 -19.11284 -19.11246 -19.10954 -1.03008 -1.02447 -1.02059 -1.01804 -1.01525 -1.01323 -1.01225 -1.00648 -1.00359 -0.99890 -0.99719 -0.99312 -0.99001 -0.98683 -0.55212 -0.54503 -0.54110 -0.53835 -0.53620 -0.53088 -0.52972 -0.52888 -0.52794 -0.52603 -0.52365 -0.51975 -0.51773 -0.51567 -0.44333 -0.43778 -0.43267 -0.42770 -0.41194 -0.40960 -0.40341 -0.39707 -0.39141 -0.39015 -0.38403 -0.37858 -0.37340 -0.36266 -0.33163 -0.33039 -0.32890 -0.32793 -0.32672 -0.32359 -0.32264 -0.32081 -0.31972 -0.31719 -0.31648 -0.31407 -0.31338 -0.30962 -0.00095 0.02766 0.03361 0.03923 0.06029 0.06575 0.06699 0.07767 0.08430 0.10076 0.10472 0.10763 0.11094 0.11472 0.11967 0.12625 0.12861 0.13003 0.14245 0.14616 0.14894 0.15633 0.16062 0.16555 0.16953 0.17138 0.17514 0.17828 0.18223 0.18617 0.19352 0.20144 0.20344 0.20894 0.20952 0.21379 0.21974 0.22349 0.22565 0.22841 0.23114 0.23849 0.24195 0.24712 0.25059 0.25397 0.25790 0.26343 0.26597 0.26890 0.27100 0.27328 0.27466 0.27897 0.28382 0.28589 0.28746 0.28908 0.29303 0.29619 0.29990 0.30248 0.30497 0.31745 0.32175 0.32707 0.33342 0.34687 0.35366 0.36061 0.36699 0.38110 0.41731 0.43154 0.43930 0.44317 0.45857 0.46735 0.47791 0.48609 0.49373 0.51010 0.51375 0.52383 0.52486 0.52789 0.53945 0.54903 0.55838 0.56292 0.56520 0.57471 0.58536 0.58984 0.59520 0.60426 0.61211 0.62038 0.62232 0.63270 0.63683 0.64370 0.64973 0.65279 0.65649 0.66163 0.66302 0.68323 0.70537 0.71167 0.72483 0.73516 0.93721 0.94696 0.95495 0.96901 0.97551 0.97711 0.98735 0.99057 0.99683 1.00585 1.01677 1.02033 1.02267 1.02879 1.03653 1.04184 1.04821 1.05308 1.05794 1.05904 1.06709 1.07488 1.07706 1.08276 1.08985 1.09160 1.09766 1.09936 1.10494 1.11165 1.11331 1.12020 1.12354 1.12761 1.13397 1.13621 1.14594 1.16245 1.17020 1.17480 1.19933 1.21829 1.24033 1.24813 1.25992 1.26879 1.27612 1.28264 1.29035 1.30374 1.30826 1.31068 1.32365 1.32596 1.33432 1.33911 1.34850 1.35450 1.36526 1.36925 1.37653 1.38185 1.38785 1.39536 1.41147 1.41688 1.42703 1.42898 1.44165 1.45129 1.45525 1.46069 1.47585 1.47933 1.48920 1.50494 1.51207 1.51922 1.53548 1.54083 1.54991 1.55892 1.57057 1.58749 1.59073 1.59709 1.61578 1.62186 1.62642 1.63305 1.64615 1.65078 1.66066 1.67172 1.68782 1.70769 1.71326 1.72144 1.73243 1.74209 1.75514 1.76088 1.76691 1.77007 1.78109 1.79398 1.80764 1.81615 1.84696 1.85092 1.88435 1.91904 2.03447 2.03786 2.03871 2.04477 2.05457 2.06367 2.06557 2.19611 2.20325 2.21136 2.26751 2.28449 2.29116 2.30328 2.31172 2.32581 2.32900 2.34857 2.35032 2.36833 2.38113 2.38307 2.40846 2.41492 2.42718 2.45185 2.46701 2.48066 2.52839 2.55540 2.56505 2.57541 2.58434 2.58852 2.61031 2.67122 2.67906 2.69730 2.70527 2.70899 2.71556 2.72192 2.73470 2.74219 2.75329 2.76144 2.76982 2.79710 2.79794 2.81541 2.82806 2.85314 2.86536 2.88264 2.89373 2.90339 3.07273 3.07715 3.08222 3.08858 3.09122 3.09487 3.09639 3.10174 3.10285 3.11088 3.11729 3.11865 3.12669 3.13172 3.13910 3.14369 3.14632 3.15433 3.15801 3.15983 3.16591 3.17448 3.17966 3.18220 3.18342 3.19264 3.19704 3.21644 3.29297 3.29939 3.30615 3.31056 3.31791 3.32275 3.32883 3.33503 3.34884 3.35208 3.36073 3.36566 3.39317 3.40073 3.68674 3.69518 3.69795 3.70735 3.71882 3.72095 3.72571 3.73546 3.74020 3.74679 3.75540 3.76633 3.78236 3.78765 3.90589 3.91058 3.91276 3.92159 3.92856 3.93399 3.93855 3.94045 3.95102 3.95639 3.95944 3.96096 4.00263 4.00669 4.99277 5.01345 5.01750 5.02010 5.02544 5.03254 5.03800 5.03904 5.05303 5.06082 5.06153 5.07450 5.15287 5.16771 5.37646 5.39006 5.39614 5.42702 5.42827 5.43848 5.45673 5.45957 5.47183 5.47813 5.48767 5.51370 5.52590 5.55151 5.65246 5.66005 5.66493 5.67353 5.67561 5.67586 5.68091 5.69451 5.70220 5.72189 5.74838 5.75709 5.77116 5.78749 49.88216 49.88760 49.90050 49.90859 49.91894 49.92032 49.92454 49.93402 49.93816 49.94400 49.95206 49.96068 49.96794 49.98829 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 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 H H -0.777046 0.324626 0.402408 -0.718287 0.347476 -0.776643 0.419086 0.356787 0.336111 -0.769262 0.426926 -0.756551 0.356974 -0.664034 0.286846 0.397771 -0.831208 0.446249 0.411385 -0.769737 0.348485 0.412648 -0.800926 0.406377 0.431882 -0.766223 0.383705 0.387009 -0.755625 0.382175 0.367665 -0.798638 0.400810 0.384760 -0.797767 0.429194 0.346944 -0.777899 0.404356 0.352679 0.399749 0.408761 -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 O O O O O O O O O O O O O O -0.015606 -0.014024 -0.021446 -0.017709 0.002831 0.020584 0.026426 -0.008604 0.037333 0.004491 -0.005784 -0.013067 -0.021629 0.026206 0.00000 -1.39084393e+00 -9.06922469e-01 -9.46616121e-01 1.58489654e+02 5.72514874e-01 1.57935800e+02 9.75657945e-01 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF85/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 14H2O CONF85 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1291.9358928841 42 42 42 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) -0.0444883738 PCM SMD-Coulomb. 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0.3271491 0.3103208 0.2296322 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= 476 RedAO= T EigKep= 1.11D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74360968346 -1070.74360968 1 1.067097879487e+03 -5.115121803347e+03 1.685374334781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT188.600S Tue Nov 5 06:35:02 2024 -19.12892 -19.12881 -19.12814 -19.12786 -19.12706 -19.12477 -19.12138 -19.12097 -19.11798 -19.11333 -19.11301 -19.11284 -19.11246 -19.10954 -1.03008 -1.02447 -1.02059 -1.01804 -1.01525 -1.01323 -1.01225 -1.00648 -1.00359 -0.99890 -0.99719 -0.99312 -0.99001 -0.98683 -0.55212 -0.54503 -0.54110 -0.53835 -0.53620 -0.53088 -0.52972 -0.52888 -0.52794 -0.52603 -0.52365 -0.51975 -0.51773 -0.51567 -0.44333 -0.43778 -0.43267 -0.42770 -0.41194 -0.40960 -0.40341 -0.39707 -0.39141 -0.39015 -0.38403 -0.37858 -0.37340 -0.36266 -0.33163 -0.33039 -0.32890 -0.32793 -0.32672 -0.32359 -0.32264 -0.32081 -0.31972 -0.31719 -0.31648 -0.31407 -0.31338 -0.30962 -0.00095 0.02766 0.03361 0.03923 0.06029 0.06575 0.06699 0.07767 0.08430 0.10076 0.10472 0.10763 0.11094 0.11472 0.11967 0.12625 0.12861 0.13003 0.14245 0.14616 0.14894 0.15633 0.16062 0.16555 0.16953 0.17138 0.17514 0.17828 0.18223 0.18617 0.19352 0.20144 0.20344 0.20894 0.20952 0.21379 0.21974 0.22349 0.22565 0.22841 0.23114 0.23849 0.24195 0.24712 0.25059 0.25397 0.25790 0.26343 0.26597 0.26890 0.27100 0.27328 0.27466 0.27897 0.28382 0.28589 0.28746 0.28908 0.29303 0.29619 0.29990 0.30248 0.30497 0.31745 0.32175 0.32707 0.33342 0.34687 0.35366 0.36061 0.36699 0.38110 0.41731 0.43154 0.43930 0.44317 0.45857 0.46735 0.47791 0.48609 0.49373 0.51010 0.51375 0.52383 0.52486 0.52789 0.53945 0.54903 0.55838 0.56292 0.56520 0.57471 0.58536 0.58984 0.59520 0.60426 0.61211 0.62038 0.62232 0.63270 0.63683 0.64370 0.64973 0.65279 0.65649 0.66163 0.66302 0.68323 0.70537 0.71167 0.72483 0.73516 0.93721 0.94696 0.95495 0.96901 0.97551 0.97711 0.98735 0.99057 0.99683 1.00585 1.01677 1.02033 1.02267 1.02879 1.03653 1.04184 1.04821 1.05308 1.05794 1.05904 1.06709 1.07488 1.07706 1.08276 1.08985 1.09160 1.09766 1.09936 1.10494 1.11165 1.11331 1.12020 1.12354 1.12761 1.13397 1.13621 1.14594 1.16245 1.17020 1.17480 1.19934 1.21829 1.24033 1.24813 1.25992 1.26879 1.27612 1.28264 1.29035 1.30374 1.30826 1.31068 1.32365 1.32596 1.33432 1.33911 1.34850 1.35450 1.36526 1.36925 1.37653 1.38185 1.38785 1.39536 1.41147 1.41688 1.42703 1.42898 1.44165 1.45129 1.45525 1.46069 1.47585 1.47933 1.48920 1.50494 1.51207 1.51922 1.53548 1.54083 1.54991 1.55892 1.57057 1.58749 1.59073 1.59709 1.61578 1.62186 1.62642 1.63305 1.64615 1.65078 1.66066 1.67172 1.68782 1.70769 1.71326 1.72144 1.73243 1.74209 1.75514 1.76088 1.76691 1.77007 1.78109 1.79398 1.80764 1.81615 1.84696 1.85092 1.88435 1.91904 2.03447 2.03786 2.03871 2.04477 2.05457 2.06367 2.06557 2.19612 2.20325 2.21136 2.26751 2.28449 2.29116 2.30328 2.31172 2.32581 2.32900 2.34857 2.35032 2.36833 2.38113 2.38307 2.40846 2.41492 2.42718 2.45185 2.46701 2.48066 2.52839 2.55540 2.56505 2.57541 2.58434 2.58852 2.61031 2.67122 2.67906 2.69730 2.70527 2.70899 2.71556 2.72192 2.73470 2.74219 2.75329 2.76144 2.76982 2.79710 2.79794 2.81541 2.82806 2.85314 2.86536 2.88264 2.89373 2.90339 3.07273 3.07715 3.08222 3.08858 3.09122 3.09487 3.09639 3.10174 3.10285 3.11088 3.11729 3.11865 3.12669 3.13172 3.13910 3.14369 3.14632 3.15433 3.15801 3.15983 3.16591 3.17448 3.17966 3.18220 3.18342 3.19264 3.19704 3.21644 3.29297 3.29939 3.30615 3.31056 3.31791 3.32275 3.32883 3.33503 3.34884 3.35208 3.36073 3.36566 3.39317 3.40073 3.68674 3.69518 3.69795 3.70735 3.71882 3.72095 3.72571 3.73546 3.74020 3.74679 3.75540 3.76633 3.78236 3.78765 3.90589 3.91058 3.91276 3.92159 3.92856 3.93399 3.93855 3.94045 3.95102 3.95639 3.95944 3.96096 4.00263 4.00669 4.99277 5.01345 5.01750 5.02010 5.02544 5.03254 5.03800 5.03904 5.05303 5.06082 5.06153 5.07450 5.15287 5.16771 5.37646 5.39006 5.39614 5.42703 5.42827 5.43848 5.45673 5.45957 5.47183 5.47813 5.48767 5.51370 5.52590 5.55151 5.65246 5.66005 5.66493 5.67353 5.67561 5.67586 5.68091 5.69452 5.70220 5.72189 5.74838 5.75709 5.77116 5.78749 49.88216 49.88760 49.90050 49.90859 49.91894 49.92032 49.92454 49.93402 49.93816 49.94400 49.95206 49.96068 49.96794 49.98829 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 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 H H -0.777045 0.324627 0.402409 -0.718284 0.347475 -0.776642 0.419085 0.356786 0.336111 -0.769263 0.426927 -0.756552 0.356974 -0.664035 0.286847 0.397771 -0.831207 0.446248 0.411384 -0.769736 0.348485 0.412648 -0.800925 0.406376 0.431881 -0.766220 0.383704 0.387008 -0.755625 0.382176 0.367665 -0.798639 0.400810 0.384761 -0.797767 0.429194 0.346944 -0.777900 0.404357 0.352678 0.399749 0.408761 -0.00000 -3.5352 -2.3052 -2.4061 4.8580 -123.9951 -97.3466 -69.3573 -11.8223 -1.6944 5.3767 -27.0955 -0.4469 27.5424 -11.8223 -1.6944 5.3767 -77.8610 -8.5501 17.6025 8.9295 -55.8017 -47.8816 -24.0666 -21.6234 -25.1260 56.2417 -3013.8633 -2818.0079 -888.6559 -59.7908 -167.5278 -105.9135 105.5371 86.4871 58.7396 -828.5966 -650.7862 -321.8986 -52.3678 -21.2019 -77.6012 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF85 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7436097 RMSD=8.703e-09 Dipole=1.670051,0.1516535,0.9170373 Quadrupole=0.479677,5.8859963,-6.3656732,-17.8619117,-7.8229438,-9.4602788 PG=C01 [X(H28O14)] 0 -0.2629845109 -0.8093966609 3.4565072386 0 2.9146851844 3.3094269597 2.2446550467 0 1.9801270553 -1.5529951449 -2.0012497154 0 -0.7044130256 -2.8690960564 -1.0477305825 0 -0.4039359719 -2.3262994174 -0.2890160734 0 -3.2405546359 0.292831689 0.3257219046 0 -2.3979283583 0.8123621656 0.3280115807 0 -0.0125622286 -2.6988383833 -1.7160559183 0 -3.95552146 0.9314029408 0.4377536984 0 2.7180241379 2.3868356528 2.0414541413 0 1.8170462577 2.2280129278 2.4101926458 0 1.3785604137 -1.8944306192 -2.701285738 0 1.9422469621 -2.3124649321 -3.3633608515 0 -2.6800422377 -1.5226583781 2.3525037296 0 -2.4444484366 -2.3238978514 1.8676536565 0 -2.9123340116 -0.8708281058 1.654478081 0 -0.7788225575 1.3620380075 0.3840817012 0 -0.4260606191 1.7805835639 -0.4303368204 0 -0.3206532962 0.4904978543 0.4459264245 0 2.7864736757 -0.8555120149 -0.5880557526 0 3.6496330938 -1.1928229915 -0.3193213077 0 2.8697314198 0.1330376894 -0.6346964112 0 0.4034077402 -1.0851792623 0.7661634811 0 0.4191983562 -1.0879649206 1.7427176519 0 1.3297204175 -1.0459424658 0.44662446 0 -0.4730642435 0.0937561792 -3.3623717996 0 -1.2769863495 -0.245225594 -2.9110923863 0 0.2062845292 -0.5912071987 -3.1910138257 0 0.15873207 1.9252619423 2.9300978802 0 0.0636126757 1.0076571921 3.2534531341 0 -0.2230038805 1.8821347678 2.0277620319 0 -2.6325687526 -1.1116432684 -2.0391837838 0 -2.9263867953 -0.5969384703 -1.261732232 0 -2.0225395369 -1.7870115624 -1.6687506938 0 0.3551767162 2.2509230011 -1.9660011974 0 0.0518313723 1.496059402 -2.5339565072 0 0.102234431 3.0603256372 -2.4261562988 0 2.808500377 1.8337417259 -0.6771509117 0 2.7073095583 2.0847938485 0.2669708949 0 -0.0618295379 -1.3599318959 4.2226875949 0 1.9558047339 2.0416329562 -1.1094540308 0 -1.1679080618 -1.0661430625 3.1603526894 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.263,-.8094,3.4565;2.9147,3.3094,2.2447;1.9801,-1.553,-2.0013;-.7044,-2.8691,-1.0477;-.4039,-2.3263,-.289;-3.2406,.2928,.3257;-2.3979,.8124,.328;-.0126,-2.6988,-1.7161;-3.9555,.9314,.4378;2.718,2.3868,2.0415;1.817,2.228,2.4102;1.3786,-1.8944,-2.7013;1.9422,-2.3125,-3.3634;-2.68,-1.5227,2.3525;-2.4444,-2.3239,1.8677;-2.9123,-.8708,1.6545;-.7788,1.362,.3841;-.4261,1.7806,-.4303;-.3207,.4905,.4459;2.7865,-.8555,-.5881;3.6496,-1.1928,-.3193;2.8697,.133,-.6347;.4034,-1.0852,.7662;.4192,-1.088,1.7427;1.3297,-1.0459,.4466;-.4731,.0938,-3.3624;-1.277,-.2452,-2.9111;.2063,-.5912,-3.191;.1587,1.9253,2.9301;.0636,1.0077,3.2535;-.223,1.8821,2.0278;-2.6326,-1.1116,-2.0392;-2.9264,-.5969,-1.2617;-2.0225,-1.787,-1.6688;.3552,2.2509,-1.966;.0518,1.4961,-2.534;.1022,3.0603,-2.4262;2.8085,1.8337,-.6772;2.7073,2.0848,.267;-.0618,-1.3599,4.2227;1.9558,2.0416,-1.1095;-1.1679,-1.0661,3.1604; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF85/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 14H2O CONF85 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 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 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 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 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 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 490 A 476 A 476 728 490 70 70 1291.9358928841 42 42 42 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) -0.0444883738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.341430 0.000000 5.947403 6.522596 0.000000 4.972462 7.881105 3.138164 0.000000 4.043489 7.013854 3.035375 0.980083 0.000000 4.458996 7.118225 6.006446 4.279740 3.909496 0.000000 4.120142 6.175169 5.494337 4.279462 3.769340 0.989917 0.000000 5.512541 7.768865 2.316269 0.976885 1.525910 4.851689 4.711339 0.000000 5.077212 7.491304 6.881344 5.217295 4.873867 0.965143 1.565985 5.776199 0.000000 4.593984 0.964956 5.692997 6.991492 6.114848 6.544712 5.620304 6.887602 7.016149 0.000000 3.827161 1.549732 5.812352 6.655487 5.741102 5.802523 4.909741 6.681860 6.236526 0.986384 0.000000 6.464548 7.341808 0.984130 2.832489 3.030322 5.939959 5.546642 1.884933 6.803773 6.528169 6.581339 0.000000 7.323446 8.000072 1.559992 3.560448 3.867346 6.874470 6.498300 2.585378 7.730124 7.203977 7.346124 0.964800 0.000000 2.751315 7.393352 6.377560 4.156633 3.578285 2.778133 3.103301 5.005200 3.363857 6.672332 5.856165 6.492400 7.393271 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0.3271491 0.3103208 0.2296322 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= 476 RedAO= T EigKep= 1.11D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 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= 490 490 490 490 490 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74360968346 -1070.74360968 1 1.067097879487e+03 -5.115121803347e+03 1.685374334781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 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. PT11403S Tue Nov 5 07:02:14 2024 -19.12892 -19.12881 -19.12814 -19.12786 -19.12706 -19.12477 -19.12138 -19.12097 -19.11798 -19.11333 -19.11301 -19.11284 -19.11246 -19.10954 -1.03008 -1.02447 -1.02059 -1.01804 -1.01525 -1.01323 -1.01225 -1.00648 -1.00359 -0.99890 -0.99719 -0.99312 -0.99001 -0.98683 -0.55212 -0.54503 -0.54110 -0.53835 -0.53620 -0.53088 -0.52972 -0.52888 -0.52794 -0.52603 -0.52365 -0.51975 -0.51773 -0.51567 -0.44333 -0.43778 -0.43267 -0.42770 -0.41194 -0.40960 -0.40341 -0.39707 -0.39141 -0.39015 -0.38403 -0.37858 -0.37340 -0.36266 -0.33163 -0.33039 -0.32890 -0.32793 -0.32672 -0.32359 -0.32264 -0.32081 -0.31972 -0.31719 -0.31648 -0.31407 -0.31338 -0.30962 -0.00095 0.02766 0.03361 0.03923 0.06029 0.06575 0.06699 0.07767 0.08430 0.10076 0.10472 0.10763 0.11094 0.11472 0.11967 0.12625 0.12861 0.13003 0.14245 0.14616 0.14894 0.15633 0.16062 0.16555 0.16953 0.17138 0.17514 0.17828 0.18223 0.18617 0.19352 0.20144 0.20344 0.20894 0.20952 0.21379 0.21974 0.22349 0.22565 0.22841 0.23114 0.23849 0.24195 0.24712 0.25059 0.25397 0.25790 0.26343 0.26597 0.26890 0.27100 0.27328 0.27466 0.27897 0.28382 0.28589 0.28746 0.28908 0.29303 0.29619 0.29990 0.30248 0.30497 0.31745 0.32175 0.32707 0.33342 0.34687 0.35366 0.36061 0.36699 0.38110 0.41731 0.43154 0.43930 0.44317 0.45857 0.46735 0.47791 0.48609 0.49373 0.51010 0.51375 0.52383 0.52486 0.52789 0.53945 0.54903 0.55838 0.56292 0.56520 0.57471 0.58536 0.58984 0.59520 0.60426 0.61211 0.62038 0.62232 0.63270 0.63683 0.64370 0.64973 0.65279 0.65649 0.66163 0.66302 0.68323 0.70537 0.71167 0.72483 0.73516 0.93721 0.94696 0.95495 0.96901 0.97551 0.97711 0.98735 0.99057 0.99683 1.00585 1.01677 1.02033 1.02267 1.02879 1.03653 1.04184 1.04821 1.05308 1.05794 1.05904 1.06709 1.07488 1.07706 1.08276 1.08985 1.09160 1.09766 1.09936 1.10494 1.11165 1.11331 1.12020 1.12354 1.12761 1.13397 1.13621 1.14594 1.16245 1.17020 1.17480 1.19934 1.21829 1.24033 1.24813 1.25992 1.26879 1.27612 1.28264 1.29035 1.30374 1.30826 1.31068 1.32365 1.32596 1.33432 1.33911 1.34850 1.35450 1.36526 1.36925 1.37653 1.38185 1.38785 1.39536 1.41147 1.41688 1.42703 1.42898 1.44165 1.45129 1.45525 1.46069 1.47585 1.47933 1.48920 1.50494 1.51207 1.51922 1.53548 1.54083 1.54991 1.55892 1.57057 1.58749 1.59073 1.59709 1.61578 1.62186 1.62642 1.63305 1.64615 1.65078 1.66066 1.67172 1.68782 1.70769 1.71326 1.72144 1.73243 1.74209 1.75514 1.76088 1.76691 1.77007 1.78109 1.79398 1.80764 1.81615 1.84696 1.85092 1.88435 1.91904 2.03447 2.03786 2.03871 2.04477 2.05457 2.06367 2.06557 2.19612 2.20325 2.21136 2.26751 2.28449 2.29116 2.30328 2.31172 2.32581 2.32900 2.34857 2.35032 2.36833 2.38113 2.38307 2.40846 2.41492 2.42718 2.45185 2.46701 2.48066 2.52839 2.55540 2.56505 2.57541 2.58434 2.58852 2.61031 2.67122 2.67906 2.69730 2.70527 2.70899 2.71556 2.72192 2.73470 2.74219 2.75329 2.76144 2.76982 2.79710 2.79794 2.81541 2.82806 2.85314 2.86536 2.88264 2.89373 2.90339 3.07273 3.07715 3.08222 3.08858 3.09122 3.09487 3.09639 3.10174 3.10285 3.11088 3.11729 3.11865 3.12669 3.13172 3.13910 3.14369 3.14632 3.15433 3.15801 3.15983 3.16591 3.17448 3.17966 3.18220 3.18342 3.19264 3.19704 3.21644 3.29297 3.29939 3.30615 3.31056 3.31791 3.32275 3.32883 3.33503 3.34884 3.35208 3.36073 3.36566 3.39317 3.40073 3.68674 3.69518 3.69795 3.70735 3.71882 3.72095 3.72571 3.73546 3.74020 3.74679 3.75540 3.76633 3.78236 3.78765 3.90589 3.91058 3.91276 3.92159 3.92856 3.93399 3.93855 3.94045 3.95102 3.95639 3.95944 3.96096 4.00263 4.00669 4.99277 5.01345 5.01750 5.02010 5.02544 5.03254 5.03800 5.03904 5.05303 5.06082 5.06153 5.07450 5.15287 5.16771 5.37646 5.39006 5.39614 5.42703 5.42827 5.43848 5.45673 5.45957 5.47183 5.47813 5.48767 5.51370 5.52590 5.55151 5.65246 5.66005 5.66493 5.67353 5.67561 5.67586 5.68091 5.69452 5.70220 5.72189 5.74838 5.75709 5.77116 5.78749 49.88216 49.88760 49.90050 49.90859 49.91894 49.92032 49.92454 49.93402 49.93816 49.94400 49.95206 49.96068 49.96794 49.98829 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 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 H H -0.777045 0.324627 0.402409 -0.718284 0.347475 -0.776642 0.419085 0.356786 0.336111 -0.769263 0.426927 -0.756552 0.356974 -0.664035 0.286847 0.397771 -0.831207 0.446248 0.411384 -0.769736 0.348485 0.412648 -0.800925 0.406376 0.431881 -0.766220 0.383704 0.387008 -0.755625 0.382176 0.367665 -0.798639 0.400810 0.384761 -0.797767 0.429194 0.346944 -0.777900 0.404357 0.352678 0.399749 0.408761 -0.00000 -3.5352 -2.3052 -2.4061 4.8580 -123.9951 -97.3466 -69.3573 -11.8223 -1.6944 5.3767 -27.0955 -0.4469 27.5424 -11.8223 -1.6944 5.3767 -77.8610 -8.5501 17.6025 8.9295 -55.8017 -47.8816 -24.0666 -21.6234 -25.1260 56.2417 -3013.8633 -2818.0079 -888.6559 -59.7908 -167.5278 -105.9135 105.5371 86.4871 58.7396 -828.5966 -650.7862 -321.8986 -52.3678 -21.2019 -77.6012 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Wavefunction 14H2O CONF85 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7436097 RMSD=8.703e-09 Dipole=1.670051,0.1516535,0.9170373 Quadrupole=0.479677,5.8859963,-6.3656732,-17.8619117,-7.8229438,-9.4602788 PG=C01 [X(H28O14)] 0 -0.2629845109 -0.8093966609 3.4565072386 0 2.9146851844 3.3094269597 2.2446550467 0 1.9801270553 -1.5529951449 -2.0012497154 0 -0.7044130256 -2.8690960564 -1.0477305825 0 -0.4039359719 -2.3262994174 -0.2890160734 0 -3.2405546359 0.292831689 0.3257219046 0 -2.3979283583 0.8123621656 0.3280115807 0 -0.0125622286 -2.6988383833 -1.7160559183 0 -3.95552146 0.9314029408 0.4377536984 0 2.7180241379 2.3868356528 2.0414541413 0 1.8170462577 2.2280129278 2.4101926458 0 1.3785604137 -1.8944306192 -2.701285738 0 1.9422469621 -2.3124649321 -3.3633608515 0 -2.6800422377 -1.5226583781 2.3525037296 0 -2.4444484366 -2.3238978514 1.8676536565 0 -2.9123340116 -0.8708281058 1.654478081 0 -0.7788225575 1.3620380075 0.3840817012 0 -0.4260606191 1.7805835639 -0.4303368204 0 -0.3206532962 0.4904978543 0.4459264245 0 2.7864736757 -0.8555120149 -0.5880557526 0 3.6496330938 -1.1928229915 -0.3193213077 0 2.8697314198 0.1330376894 -0.6346964112 0 0.4034077402 -1.0851792623 0.7661634811 0 0.4191983562 -1.0879649206 1.7427176519 0 1.3297204175 -1.0459424658 0.44662446 0 -0.4730642435 0.0937561792 -3.3623717996 0 -1.2769863495 -0.245225594 -2.9110923863 0 0.2062845292 -0.5912071987 -3.1910138257 0 0.15873207 1.9252619423 2.9300978802 0 0.0636126757 1.0076571921 3.2534531341 0 -0.2230038805 1.8821347678 2.0277620319 0 -2.6325687526 -1.1116432684 -2.0391837838 0 -2.9263867953 -0.5969384703 -1.261732232 0 -2.0225395369 -1.7870115624 -1.6687506938 0 0.3551767162 2.2509230011 -1.9660011974 0 0.0518313723 1.496059402 -2.5339565072 0 0.102234431 3.0603256372 -2.4261562988 0 2.808500377 1.8337417259 -0.6771509117 0 2.7073095583 2.0847938485 0.2669708949 0 -0.0618295379 -1.3599318959 4.2226875949 0 1.9558047339 2.0416329562 -1.1094540308 0 -1.1679080618 -1.0661430625 3.1603526894 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.263,-.8094,3.4565;2.9147,3.3094,2.2447;1.9801,-1.553,-2.0013;-.7044,-2.8691,-1.0477;-.4039,-2.3263,-.289;-3.2406,.2928,.3257;-2.3979,.8124,.328;-.0126,-2.6988,-1.7161;-3.9555,.9314,.4378;2.718,2.3868,2.0415;1.817,2.228,2.4102;1.3786,-1.8944,-2.7013;1.9422,-2.3125,-3.3634;-2.68,-1.5227,2.3525;-2.4444,-2.3239,1.8677;-2.9123,-.8708,1.6545;-.7788,1.362,.3841;-.4261,1.7806,-.4303;-.3207,.4905,.4459;2.7865,-.8555,-.5881;3.6496,-1.1928,-.3193;2.8697,.133,-.6347;.4034,-1.0852,.7662;.4192,-1.088,1.7427;1.3297,-1.0459,.4466;-.4731,.0938,-3.3624;-1.277,-.2452,-2.9111;.2063,-.5912,-3.191;.1587,1.9253,2.9301;.0636,1.0077,3.2535;-.223,1.8821,2.0278;-2.6326,-1.1116,-2.0392;-2.9264,-.5969,-1.2617;-2.0225,-1.787,-1.6688;.3552,2.2509,-1.966;.0518,1.4961,-2.534;.1022,3.0603,-2.4262;2.8085,1.8337,-.6772;2.7073,2.0848,.267;-.0618,-1.3599,4.2227;1.9558,2.0416,-1.1095;-1.1679,-1.0661,3.1604; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF85/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 14H2O CONF85 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 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 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 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 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 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 882 A 798 A 798 1120 882 70 70 1291.9358928841 42 42 42 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) -0.0444883738 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.341430 0.000000 5.947403 6.522596 0.000000 4.972462 7.881105 3.138164 0.000000 4.043489 7.013854 3.035375 0.980083 0.000000 4.458996 7.118225 6.006446 4.279740 3.909496 0.000000 4.120142 6.175169 5.494337 4.279462 3.769340 0.989917 0.000000 5.512541 7.768865 2.316269 0.976885 1.525910 4.851689 4.711339 0.000000 5.077212 7.491304 6.881344 5.217295 4.873867 0.965143 1.565985 5.776199 0.000000 4.593984 0.964956 5.692997 6.991492 6.114848 6.544712 5.620304 6.887602 7.016149 0.000000 3.827161 1.549732 5.812352 6.655487 5.741102 5.802523 4.909741 6.681860 6.236526 0.986384 0.000000 6.464548 7.341808 0.984130 2.832489 3.030322 5.939959 5.546642 1.884933 6.803773 6.528169 6.581339 0.000000 7.323446 8.000072 1.559992 3.560448 3.867346 6.874470 6.498300 2.585378 7.730124 7.203977 7.346124 0.964800 0.000000 2.751315 7.393352 6.377560 4.156633 3.578285 2.778133 3.103301 5.005200 3.363857 6.672332 5.856165 6.492400 7.393271 0.000000 3.094665 7.784394 5.927864 3.438667 2.968993 3.139843 3.494108 4.347140 3.863281 6.990875 6.258960 5.972859 6.826913 0.965696 0.000000 3.204705 7.195623 6.145394 4.021184 3.491078 1.796504 2.203918 4.807369 2.411783 6.516368 5.704468 6.199372 7.129094 0.982895 1.541354 0.000000 3.797501 4.571220 4.668943 4.467451 3.767948 2.684536 1.710787 4.635564 3.206204 4.003128 3.404934 4.977789 5.911812 3.976279 4.308296 3.339382 0.000000 4.673558 4.544615 4.401165 4.698742 4.109373 3.272065 2.323964 4.678598 3.732530 4.045066 3.646962 4.681837 5.564581 4.871965 5.118732 4.190226 0.981274 0.000000 3.279733 4.652870 3.931682 3.696641 2.912288 2.929052 2.105367 3.865353 3.661520 3.921143 3.383350 4.298855 5.242899 3.640680 3.801662 3.167115 0.986573 1.563096 0.000000 5.065551 5.038592 1.770253 4.056120 3.525813 6.203124 5.522591 3.536218 7.049812 4.175144 4.408788 2.743595 3.246190 6.242978 5.962316 6.124182 4.309747 4.158636 3.540494 0.000000 5.450915 5.233008 2.397052 4.722096 4.209170 7.077990 6.404124 4.198884 7.932457 4.388065 4.744548 3.365082 3.665371 6.878389 6.572672 6.859955 5.160747 5.046261 4.379766 0.964905 0.000000 5.238324 4.287439 2.345543 4.685927 4.109104 6.187369 5.397826 4.182879 6.954970 3.502057 3.842970 3.256533 3.779725 6.516493 6.367008 6.299234 3.982499 3.690314 3.387341 0.993145 1.570228 0.000000 2.785334 5.273046 3.219235 2.774858 1.818127 3.920633 3.411763 2.989706 4.814013 4.363336 3.959602 3.691750 4.574629 3.495072 3.295146 3.439359 2.744545 3.214378 1.763399 2.750574 3.424594 3.086942 0.000000 1.865489 5.080989 4.082896 3.495931 2.517730 4.160321 3.680875 3.839850 4.991889 4.177090 3.659947 4.617351 5.467277 3.188431 3.121476 3.339767 3.046910 3.696647 2.172692 3.330245 3.833889 3.626025 0.976686 0.000000 3.413511 4.971345 2.583064 3.113629 2.277289 4.763858 4.166861 3.034959 5.643027 4.031728 3.848619 3.260622 4.061435 4.465180 4.230466 4.414137 3.201286 3.441087 2.254858 1.796930 2.447497 2.220559 0.980663 1.584511 0.000000 6.881637 7.297680 3.253089 3.766906 3.912411 4.615265 4.223793 3.274294 5.222079 6.681511 6.566746 2.796147 3.409344 6.335878 6.089710 5.661205 3.967107 3.382961 3.831941 4.384350 5.283188 4.314631 4.382111 5.315500 4.365478 0.000000 6.472466 7.535741 3.625860 3.268739 3.459533 3.823882 3.587032 3.007839 4.446771 6.885897 6.633703 3.133022 3.852465 5.595163 5.340436 4.889803 3.699951 3.313929 3.567273 4.720239 5.646840 4.745559 4.129341 5.024460 4.325544 0.982269 0.000000 6.667635 7.217817 2.342454 3.257577 3.435768 5.002965 4.597333 2.581764 5.727733 6.523519 6.474262 1.820015 2.450714 6.318945 5.968142 5.769121 4.191290 3.694129 3.830807 3.674592 4.523849 3.762079 3.992758 4.963246 3.834228 0.979823 1.548597 0.000000 2.816613 3.159276 6.303486 6.289198 5.362375 4.582876 3.813910 6.557316 4.911885 2.748220 1.764076 6.913068 7.794028 4.503378 5.095164 4.344741 2.770998 3.414006 2.908516 5.197609 5.698032 4.823831 3.715540 3.249192 4.045604 6.583977 6.394670 6.618375 0.000000 1.857305 3.800583 6.151575 5.841169 4.887019 4.472148 3.828255 6.199995 4.907893 3.227534 2.296712 6.753526 7.637716 3.839512 4.394322 3.865448 3.011408 3.795722 2.880507 5.063849 5.519635 4.874112 3.268338 2.607757 3.701160 6.700177 6.431838 6.641376 0.977550 0.000000 3.047499 3.453882 5.734705 5.680194 4.807402 3.811619 2.960382 5.919947 4.166978 2.984050 2.104208 6.260299 7.165695 4.211308 4.759324 3.866606 1.811386 2.468561 2.109121 4.836752 5.473708 4.439937 3.284658 3.052076 3.672136 5.684573 5.479856 5.791142 0.980710 1.532703 0.000000 5.992404 8.286686 4.633918 2.790950 3.083064 2.816909 3.059488 3.080265 3.472673 7.584181 7.123856 4.140084 4.911655 4.411134 4.094915 3.712061 3.927810 3.977693 3.753343 5.615817 6.513876 5.813529 4.133742 4.859694 4.677958 2.804866 1.829893 3.107516 6.458166 6.306571 5.595423 0.000000 5.422235 7.853188 5.053198 3.185226 3.209303 1.846728 2.189219 3.621432 2.506631 7.188416 6.630501 4.721056 5.573461 3.739030 3.606620 2.929078 3.340408 3.549008 3.299767 5.758253 6.669877 5.875460 3.929157 4.523358 4.608095 3.302807 2.358943 3.679102 5.783675 5.648161 4.926952 0.977589 0.000000 5.506363 8.103371 4.023265 1.814946 2.194169 3.128455 3.299200 2.207640 3.945067 7.325269 6.892069 3.556002 4.343655 4.083219 3.601723 3.560193 3.959478 4.100018 3.543349 5.016194 5.860679 5.356321 3.508076 4.253101 4.032573 2.967577 2.115743 2.952099 6.299867 6.032437 5.510460 0.982588 1.548831 0.000000 6.257098 5.039954 4.136605 5.308535 4.933507 4.692057 3.861546 4.969692 5.108942 4.654161 4.613964 4.332657 5.029504 6.488602 6.592708 5.790494 2.756621 1.786006 3.061574 4.178502 5.042260 3.546942 4.312381 4.990678 4.199979 2.699852 3.128564 3.098472 4.910848 5.373400 4.052214 4.498759 4.401701 4.695403 0.000000 6.426499 5.858273 3.646757 4.672832 4.456221 4.523862 3.828789 4.274374 5.020834 5.369958 5.300599 3.644672 4.332025 6.360290 6.340162 5.650789 3.036922 2.175902 3.166955 4.098132 5.007881 3.661363 4.204425 5.010198 4.120514 1.711211 2.222625 2.193687 5.481928 5.807993 4.586269 3.775039 3.856031 3.978712 0.992175 0.000000 7.050806 5.457876 4.998975 6.140747 5.817156 5.138686 4.346216 5.803912 5.403672 5.220679 5.198422 5.123896 5.755943 7.181949 7.342497 6.418191 3.399688 2.429018 3.877075 5.090927 5.925543 4.408785 5.240880 5.889677 5.159557 3.163543 3.614427 3.732228 5.475493 6.039280 4.618582 5.003421 4.889173 5.346495 0.964808 1.568786 0.000000 5.788552 3.275038 3.729534 5.881715 5.270326 6.322280 5.400043 5.438934 6.914421 2.775772 3.266515 4.476731 5.015690 7.111141 7.166273 6.743822 3.770624 3.244399 3.585695 2.690819 3.161588 1.702335 4.048176 4.483402 3.426696 4.583299 5.099392 4.355618 4.476817 4.864820 4.063116 6.335271 6.256107 6.118175 2.802494 3.340805 3.447811 0.000000 5.231838 2.335373 4.348233 6.157054 5.426483 6.212219 5.261774 5.849208 6.764081 1.800037 2.325184 5.139100 5.753305 6.810780 6.967019 6.499329 3.562191 3.224405 3.426713 3.063125 3.460417 2.156093 3.950429 4.180871 3.425133 5.220262 5.603900 5.037238 3.689572 4.131396 3.424645 6.637007 6.423952 6.411659 3.247506 3.904275 3.871823 0.982157 0.000000 0.964668 5.880065 6.553187 5.519764 4.626702 5.293606 5.034354 6.088002 5.893791 5.150110 4.437191 7.092378 7.903909 3.221662 3.486013 3.867854 4.760052 5.625490 4.213669 5.613423 5.867940 5.866616 3.498499 2.540788 4.036540 7.734045 7.321885 7.458270 3.537221 2.561373 3.918504 6.773580 6.234317 6.223811 7.177189 7.336337 7.985782 6.515118 5.931438 0.000000 5.822319 3.711711 3.703680 5.585323 5.031931 5.667467 4.746831 5.168607 6.210494 3.260117 3.527308 4.284826 4.902902 6.795616 6.876282 6.310351 3.189151 2.490508 3.163462 3.058646 3.735648 2.168731 3.962932 4.504489 3.513756 3.843080 4.350467 3.784912 4.422781 4.866668 3.822927 5.644530 5.551670 5.549645 1.827426 2.439666 2.491418 0.978363 1.568811 6.638767 0.000000 0.986161 6.054063 6.065417 4.601460 3.750972 3.765343 3.614400 5.270662 4.378758 5.317468 4.508232 6.444328 7.333841 1.774141 2.209655 2.312753 3.708791 4.641901 3.241771 5.452712 5.944147 5.669477 2.863833 2.128162 3.688208 6.661389 6.127663 6.515660 3.280472 2.413702 3.296657 5.402081 4.781970 4.956842 6.293029 6.362217 7.060460 6.240800 5.772120 1.561498 6.135723 0.000000 H28O14 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 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;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;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3595,2.2468,-1.441;-4.3682,-2.2177,.6955;1.6776,-2.1096,-1.75;2.4277,.9376,-1.7482;1.4531,.9157,-1.6473;.7052,2.658,1.7716;.174,1.8227,1.7804;2.6581,-.0113,-1.7781;.5618,3.0819,2.6267;-3.7066,-1.872,.0839;-3.626,-.9143,.3057;2.6138,-1.8818,-1.5497;3.156,-2.5382,-2.0035;-.2997,3.8312,-.5374;.3878,3.6491,-1.1907;.0475,3.4499,.2994;-.6808,.3871,1.4128;-.3303,-.4458,1.7954;-.4834,.3312,.4478;-.0765,-2.2471,-1.9443;-.4347,-2.6891,-2.7236;-.5258,-2.6519,-1.1564;-.2613,.4204,-1.2993;-1.0633,.9108,-1.5643;-.3352,-.4942,-1.6453;2.8643,-1.3794,1.1896;2.928,-.3992,1.1924;2.8099,-1.6145,.2399;-3.3431,.7702,.7466;-3.1488,1.3042,-.0489;-2.4552,.624,1.1367;3.0814,1.4045,.9246;2.3078,1.8745,1.2937;2.8836,1.3239,-.0345;.4388,-2.0073,2.1954;1.357,-1.8176,1.8709;.5256,-2.2999,3.1107;-1.2596,-3.166,.291;-2.1129,-2.6798,.3026;-2.7987,2.6556,-2.1963;-.7113,-2.7752,1.0008;-1.6888,2.8969,-1.1248; 0.3271491 0.3103208 0.2296322 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= 798 RedAO= T EigKep= 6.74D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 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= 876 876 876 876 876 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75467844275 -1070.78014079316 -0.025462350407 -1070.78024008375 -0.000099290593 -1070.78025751690 -0.000017433145 -1070.78026689888 -0.000009381980 -1070.78026697950 -0.000000080621 -1070.78026698954 -0.000000010044 -1070.78026699011 -0.000000000570 -1070.78026699 8 1.067004089421e+03 -5.115421066092e+03 1.685730730285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.89302 1.93118 1.93662 1.96736 1.98980 2.02441 2.03023 2.04460 2.06997 2.08555 2.09282 2.11905 2.13081 2.14193 2.15363 2.18835 2.19470 2.20756 2.21036 2.22453 2.24815 2.26248 2.26883 2.29179 2.30357 2.31538 2.32460 2.34116 2.37228 2.38441 2.39864 2.42069 2.70372 2.71918 2.72994 2.73556 2.74036 2.74342 2.75396 2.76569 2.78080 2.79157 2.79945 2.80830 2.81351 2.81965 2.83980 2.84439 2.85899 2.86812 2.88509 2.90731 2.91790 2.93446 2.96589 2.98818 3.01891 3.04087 3.05978 3.09275 3.11065 3.11874 3.13379 3.14982 3.16231 3.18566 3.18729 3.20387 3.21255 3.21588 3.23076 3.24060 3.25105 3.25838 3.26363 3.27883 3.28705 3.29149 3.30755 3.30904 3.31085 3.32441 3.33236 3.34069 3.34285 3.35274 3.35844 3.36637 3.37297 3.38876 3.39081 3.40333 3.40696 3.41476 3.41759 3.42678 3.43092 3.44615 3.44895 3.45806 3.46323 3.47742 3.48052 3.48617 3.49015 3.49332 3.49866 3.50656 3.50793 3.51369 3.51800 3.51985 3.53344 3.53856 3.54183 3.54824 3.55619 3.56209 3.56885 3.58457 3.59098 3.59729 3.61258 3.62275 3.62764 3.63706 3.64149 3.64334 3.67508 3.70969 3.78725 3.80813 3.82873 3.83305 3.83993 3.87522 3.88215 3.91973 3.95472 3.97081 3.98699 4.00403 4.01185 4.01354 4.02222 4.03463 4.04801 4.05714 4.06272 4.07126 4.08348 4.09016 4.10335 4.12365 4.13670 4.14301 4.15817 4.15968 4.17107 4.18168 4.19478 4.20675 4.22072 4.22967 4.23468 4.24042 4.25730 4.27168 4.27392 4.28129 4.29092 4.29504 4.32748 4.32835 4.34710 4.35647 4.36885 4.38121 4.38734 4.40002 4.40805 4.41484 4.42403 4.43107 4.49423 4.52029 4.64175 4.64390 4.64591 4.64953 4.65223 4.66409 4.67442 4.72598 4.73432 4.74682 4.76190 4.77696 4.79102 4.79311 4.83660 4.84368 4.85189 4.85872 4.86840 4.87664 4.88773 4.89578 4.90091 4.91234 4.92138 4.92880 4.94184 4.95007 5.01539 5.02699 5.04135 5.04612 5.05772 5.08650 5.09832 5.13599 5.15370 5.15857 5.16833 5.17218 5.17692 5.18491 5.18932 5.20608 5.21374 5.22706 5.23079 5.24093 5.24358 5.24931 5.26083 5.27052 5.27751 5.28108 5.28600 5.29155 5.30103 5.30713 5.30961 5.31165 5.32282 5.32538 5.33504 5.34198 5.34901 5.35732 5.36014 5.37334 5.38107 5.38767 5.39358 5.39693 5.39823 5.40309 5.41245 5.41427 5.41756 5.43378 5.43820 5.43970 5.44626 5.44882 5.45256 5.46238 5.46813 5.47102 5.47817 5.48194 5.48912 5.49771 5.50346 5.52264 5.52947 5.53799 5.55675 5.56659 5.57379 5.57901 5.58147 5.58266 5.58400 5.58820 5.59069 5.59645 5.59955 5.60591 5.61272 5.61668 5.62270 5.62434 5.63202 5.63542 5.65651 5.66603 5.67334 5.68475 5.69346 5.69849 5.71683 5.72699 5.73935 5.75021 5.75164 5.76714 5.77646 5.77749 5.78927 5.81078 5.83242 5.84486 5.87458 5.88620 5.91412 5.92078 5.92593 5.94465 5.95370 5.96471 5.99392 6.00660 6.93925 6.94605 6.95090 6.95685 6.96380 6.97695 6.98810 6.99258 6.99404 7.00020 7.00830 7.01037 7.01779 7.02203 7.03170 7.03711 7.04350 7.04898 7.06923 7.08441 7.09231 7.09324 7.11691 7.11781 7.13371 7.15133 7.16004 7.21443 14.36583 14.37337 14.37875 14.38120 14.38469 14.38628 14.38778 14.39014 14.39218 14.39410 14.39620 14.39959 14.40160 14.40737 14.41164 14.41479 14.41872 14.42069 14.42319 14.43241 14.43503 14.43875 14.44052 14.44521 14.45071 14.45320 14.46261 14.46420 14.47485 14.47839 14.48166 14.48700 14.48990 14.49304 14.49619 14.50571 14.52037 14.52758 14.53655 14.54861 14.55673 14.58174 14.66305 14.66849 14.67216 14.67403 14.67685 14.68020 14.68438 14.68896 14.69016 14.69579 14.70974 14.71066 14.72662 14.75351 15.04986 15.05240 15.05917 15.06292 15.06541 15.06718 15.06903 15.07094 15.07684 15.07788 15.08135 15.08706 15.09416 15.10192 50.01539 50.01803 50.01980 50.03058 50.03758 50.04692 50.04895 50.06303 50.06788 50.07234 50.08464 50.09595 50.11604 50.13662 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 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 H H -0.762397 0.305252 0.449791 -0.794768 0.404276 -0.812420 0.507268 0.365526 0.297813 -0.818416 0.502347 -0.744805 0.317327 -0.711647 0.272753 0.453370 -0.973358 0.456525 0.541874 -0.803721 0.305396 0.503864 -0.822285 0.396792 0.442984 -0.866908 0.426193 0.428274 -0.858569 0.390146 0.444507 -0.859616 0.418540 0.427872 -0.810959 0.502587 0.301127 -0.889229 0.462112 0.302527 0.435403 0.466655 -0.00000 -3.4131 -2.2294 -2.3404 4.7007 -121.9013 -95.8768 -69.0836 -11.5907 -1.4364 5.3182 -26.2807 -0.2562 26.5370 -11.5907 -1.4364 5.3182 -74.6416 -8.0475 17.9049 8.1367 -54.1094 -46.8598 -23.0861 -21.0768 -24.7326 54.5645 -2974.1554 -2781.0439 -887.7480 -59.0482 -162.4279 -103.8518 104.0292 85.6805 57.2413 -820.1497 -642.2586 -321.8455 -50.7548 -18.7843 -75.6006 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 05-Nov-2024 0 Single Point 14H2O CONF85 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.780267 RMSD=6.182e-09 Dipole=1.6170137,0.141236,0.8863718 Quadrupole=0.5793728,5.4465867,-6.0259594,-17.3274292,-7.6298641,-9.217222 PG=C01 [X(H28O14)] 0 -0.2629845109 -0.8093966609 3.4565072386 0 2.9146851844 3.3094269597 2.2446550467 0 1.9801270553 -1.5529951449 -2.0012497154 0 -0.7044130256 -2.8690960564 -1.0477305825 0 -0.4039359719 -2.3262994174 -0.2890160734 0 -3.2405546359 0.292831689 0.3257219046 0 -2.3979283583 0.8123621656 0.3280115807 0 -0.0125622286 -2.6988383833 -1.7160559183 0 -3.95552146 0.9314029408 0.4377536984 0 2.7180241379 2.3868356528 2.0414541413 0 1.8170462577 2.2280129278 2.4101926458 0 1.3785604137 -1.8944306192 -2.701285738 0 1.9422469621 -2.3124649321 -3.3633608515 0 -2.6800422377 -1.5226583781 2.3525037296 0 -2.4444484366 -2.3238978514 1.8676536565 0 -2.9123340116 -0.8708281058 1.654478081 0 -0.7788225575 1.3620380075 0.3840817012 0 -0.4260606191 1.7805835639 -0.4303368204 0 -0.3206532962 0.4904978543 0.4459264245 0 2.7864736757 -0.8555120149 -0.5880557526 0 3.6496330938 -1.1928229915 -0.3193213077 0 2.8697314198 0.1330376894 -0.6346964112 0 0.4034077402 -1.0851792623 0.7661634811 0 0.4191983562 -1.0879649206 1.7427176519 0 1.3297204175 -1.0459424658 0.44662446 0 -0.4730642435 0.0937561792 -3.3623717996 0 -1.2769863495 -0.245225594 -2.9110923863 0 0.2062845292 -0.5912071987 -3.1910138257 0 0.15873207 1.9252619423 2.9300978802 0 0.0636126757 1.0076571921 3.2534531341 0 -0.2230038805 1.8821347678 2.0277620319 0 -2.6325687526 -1.1116432684 -2.0391837838 0 -2.9263867953 -0.5969384703 -1.261732232 0 -2.0225395369 -1.7870115624 -1.6687506938 0 0.3551767162 2.2509230011 -1.9660011974 0 0.0518313723 1.496059402 -2.5339565072 0 0.102234431 3.0603256372 -2.4261562988 0 2.808500377 1.8337417259 -0.6771509117 0 2.7073095583 2.0847938485 0.2669708949 0 -0.0618295379 -1.3599318959 4.2226875949 0 1.9558047339 2.0416329562 -1.1094540308 0 -1.1679080618 -1.0661430625 3.1603526894