Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF280 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8888,2.7901,1.6024;-1.3371,-.7927,1.2628;-2.5835,-1.4167,-.8754;2.6151,.5161,.5509;3.5841,.6065,.6952;1.7133,-1.445,2.1811;.8322,-1.1615,2.5029;2.3133,-.2105,1.1478;2.2701,-1.469,2.9651;-1.4154,-.7664,.2833;-.6582,-1.2941,-.0494;-2.9758,-1.7852,-1.6955;-3.9307,-1.7585,-1.5773;-1.8148,-.3557,-3.703;-1.3621,-1.0297,-4.2218;-.0572,2.258,2.6717;-.036,1.1196,-2.6319;-.7421,.5194,-3.0736;-.4534,1.4718,-1.7645;1.8452,-.3295,-1.8896;2.1867,.0369,-1.0371;1.4106,-1.1663,-1.6168;-.7829,2.0177,3.2767;-1.5834,2.297,2.788;.7729,.509,-2.3343;1.028,2.5407,1.203;1.4466,3.3803,.9884;1.6909,1.8366,.9904;.513,-2.4381,-.8044;.9699,-2.9093,-.1007;-.1081,-3.0873,-1.2169;-1.0454,1.8045,-.3936;-.2878,2.1232,.1529;-1.1926,.8696,-.0982;5.2978,.7554,.9265;5.6735,.8313,.0434;5.4398,1.6227,1.3195;-.7984,-.6108,2.9077;-.8096,.3641,3.1031;-1.2715,-1.0403,3.6273;-1.3658,-4.0368,-1.8714;-2.0528,-3.3419,-1.8581;-2.8223,3.7499,1.6057;-1.6058,-4.6277,-1.1506;-2.3785,2.5167,.8212;-2.2799,-.8526,-2.9917; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521578/Gau-1830607.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521578/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF280/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 14H2OH3O CONF280 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 12 14 14 14 16 16 17 17 17 19 20 20 20 22 23 23 26 26 26 29 29 31 32 32 32 35 35 38 38 41 41 24 43 45 10 38 10 12 5 8 21 28 35 7 8 9 38 11 34 29 13 42 46 15 18 46 23 26 18 19 25 32 21 22 25 29 24 39 27 28 33 30 31 41 33 34 45 36 37 39 40 42 44 1.8311 0.9621 0.9723 0.983 1.7404 1.7691 0.9809 0.9838 0.9876 1.7131 1.6706 1.7357 0.9799 1.718 0.9619 1.7681 0.9811 1.6946 1.8029 0.9626 1.8171 1.7419 0.9635 1.5207 0.9845 0.9749 1.8479 1.0266 1.025 1.0563 1.5299 0.9888 0.9815 1.4321 1.7559 0.9786 1.6629 0.9624 0.9901 1.7345 0.9623 0.9886 1.7064 0.9869 0.9914 1.9391 0.9626 0.9627 0.9944 0.9623 0.9772 0.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 24 24 43 10 10 5 5 5 8 8 21 7 7 8 2 2 2 3 3 11 3 3 3 13 13 42 15 15 18 18 18 19 21 21 22 16 16 24 16 16 16 27 27 28 11 11 11 22 22 30 19 19 19 33 33 34 5 5 36 2 2 2 7 7 39 31 31 42 1 1 1 2 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 38 12 8 21 28 21 28 28 8 9 9 3 11 34 11 34 34 13 42 46 42 46 46 18 46 46 19 25 25 22 25 25 24 39 39 27 28 33 28 33 33 22 30 31 30 31 31 33 34 45 34 45 45 36 37 37 7 39 40 39 40 40 42 44 44 102.5405 94.0387 104.2945 164.5081 161.7511 106.2599 114.0734 115.6996 106.1385 104.6884 109.0616 107.6737 105.0768 107.825 134.0624 105.1881 103.8674 95.1509 107.1099 109.9663 106.4821 101.161 105.1408 122.5967 118.2144 100.901 107.0983 104.9424 108.9467 106.5505 108.0535 105.7858 103.2494 108.019 104.7126 103.2159 101.0866 102.627 124.4769 117.0686 89.9342 106.337 113.8949 101.93 93.8016 108.2357 100.562 116.7613 127.1369 106.371 105.6249 96.8582 155.1266 104.69 93.5701 93.3026 105.6541 106.1004 104.2437 92.091 106.5406 120.5304 111.1402 119.0506 106.567 96.7343 103.7807 104.539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 4 6 4 10 23 14 17 4 20 1 17 4 29 26 10 23 12 1 12 4 6 4 10 23 14 17 4 20 1 17 4 29 26 10 23 12 1 12 5 7 8 11 16 18 19 21 22 24 25 28 31 33 34 39 42 45 46 5 7 8 11 16 18 19 21 22 24 25 28 31 33 34 39 42 45 46 35 38 6 29 26 17 32 20 29 23 20 26 41 32 32 38 41 32 14 35 38 6 29 26 17 32 20 29 23 20 26 41 32 32 38 41 32 14 9 11 1 4 2 1 3 1 1 2 2 2 3 1 4 4 4 16 1 9 11 1 4 2 1 3 1 1 2 2 2 3 1 4 4 4 16 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.3826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.3575 177.3608 189.8076 168.217 178.5509 174.1895 176.2058 167.9815 174.9869 178.0413 172.1869 171.3029 179.14 179.6194 175.5625 165.3911 165.9509 180.5712 179.1886 182.0313 179.4728 182.2297 171.4449 180.2661 174.5627 187.8119 186.1631 170.8044 180.1283 183.4426 180.3279 185.8169 175.5432 183.3609 181.093 175.7377 175.1156 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 43 43 45 45 24 24 24 43 43 43 38 38 38 10 10 10 12 12 12 10 10 10 5 5 21 21 28 28 5 5 8 8 28 28 5 5 5 8 8 8 21 21 21 8 8 21 21 28 28 8 8 8 9 9 9 2 2 2 3 3 3 34 34 34 2 2 2 3 3 3 11 11 11 3 3 13 13 42 42 3 3 13 13 46 46 15 15 46 46 18 18 19 19 18 18 18 25 25 25 21 21 21 25 25 25 24 24 24 39 39 39 16 16 16 24 24 24 16 16 16 27 27 27 28 28 28 11 11 22 22 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 23 23 23 23 32 32 32 32 32 32 10 10 10 38 38 38 10 10 10 12 12 12 6 6 6 6 6 6 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 14 14 14 14 14 14 41 41 41 41 41 41 17 17 17 17 20 20 20 20 32 32 32 32 32 32 29 29 29 29 29 29 26 26 26 26 26 26 38 38 38 38 38 38 32 32 32 32 32 32 32 32 32 41 41 41 41 41 41 16 39 16 39 19 33 34 19 33 34 3 11 34 7 39 40 2 11 34 13 42 46 7 9 7 9 7 9 22 25 22 25 22 25 16 27 33 16 27 33 16 27 33 36 37 36 37 36 37 2 39 40 2 39 40 22 30 31 22 30 31 22 30 31 19 33 45 19 33 45 19 33 45 15 18 15 18 15 18 31 44 31 44 31 44 19 25 19 25 21 22 21 22 33 34 45 33 34 45 11 30 31 11 30 31 27 28 33 27 28 33 2 7 40 2 7 40 19 34 45 19 34 45 19 34 45 42 44 42 44 42 44 -70.5719 -173.4294 34.2049 -68.6526 -175.8653 -34.6 70.0897 -74.4802 66.7851 171.4748 176.6795 63.5887 -51.972 -47.1603 65.6272 -173.009 -149.7583 -32.8021 79.9333 -169.1792 61.6959 -42.9638 142.4429 29.7005 -95.1031 152.1545 19.4642 -93.2782 117.5613 -133.9509 1.6419 110.1297 -109.3067 -0.8189 -109.8433 38.1142 156.8966 7.4745 155.4321 -85.7856 119.2313 -92.8111 25.9712 135.2315 -114.495 18.8405 129.114 -108.7455 1.528 66.4556 -41.3435 -167.2291 -178.3021 73.8989 -51.9867 -115.6151 5.5297 115.7868 107.7122 -131.143 -20.8859 -0.5213 120.6235 -129.1194 150.5572 43.0208 -52.3514 -63.261 -170.7974 93.8304 38.1357 -69.4007 -164.7729 119.7617 6.803 -121.1959 125.8454 15.5117 -97.447 -34.3146 69.2765 -151.4652 -47.8742 72.3343 175.9253 -151.3801 -38.2716 -38.269 74.8396 -143.8194 -34.6661 -30.5405 78.6127 162.0879 55.6688 -52.2158 49.2998 -57.1193 -165.0039 68.0671 -42.1162 171.6959 -41.9871 -152.1704 61.6417 84.9869 -132.3205 -31.4633 -171.4734 -28.7808 72.0765 -67.377 29.8852 162.4957 38.4023 135.6645 -91.725 -162.5525 -61.7726 32.2465 69.2343 170.0142 -95.9667 -45.2051 55.5747 149.5938 22.3671 -83.5968 -76.3642 177.6718 133.7433 27.7794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 516 A 788 531 1454.1709162362 46 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= 516 RedAO= T EigKep= 9.09D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 34 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00131 0.00170 0.00210 0.00234 0.00248 0.00266 0.00304 0.00318 0.00387 0.00413 0.00467 0.00508 0.00571 0.00609 0.00674 0.00771 0.00807 0.00900 0.00922 0.01072 0.01218 0.01307 0.01429 0.01569 0.01753 0.01817 0.01929 0.02027 0.02202 0.02541 0.02681 0.02759 0.02996 0.03052 0.03164 0.03354 0.03380 0.03467 0.03690 0.03727 0.03863 0.03978 0.04078 0.04164 0.04226 0.04264 0.04356 0.04374 0.04560 0.04711 0.04764 0.04818 0.04964 0.04982 0.05104 0.05139 0.05173 0.05375 0.05461 0.05549 0.05616 0.05775 0.05813 0.05905 0.05986 0.06103 0.06151 0.06269 0.06374 0.06521 0.06592 0.06693 0.06709 0.06774 0.06985 0.07140 0.07232 0.07291 0.07319 0.07548 0.07564 0.07800 0.07832 0.07923 0.08143 0.08281 0.08524 0.08654 0.08874 0.09431 0.09598 0.09905 0.10103 0.10808 0.11422 0.11886 0.12522 0.14100 0.15466 0.16017 0.34451 0.38283 0.39288 0.40866 0.41572 0.43652 0.44711 0.45945 0.46461 0.47302 0.47758 0.47978 0.48503 0.48859 0.49341 0.49846 0.49983 0.50218 0.50574 0.51313 0.52239 0.54777 0.54910 0.54923 0.54961 0.54972 0.54978 0.55024 0.55027 0.55182 0.57039 -2.56704970e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.50820 1.82382 1.85047 1.85517 3.35567 3.35264 1.85856 1.85557 1.86314 3.32442 3.25277 3.38226 1.85570 3.33241 1.82371 3.37330 1.85528 3.24281 3.41206 1.82330 3.44257 3.32265 1.82583 2.94804 1.86188 1.84915 3.46107 1.92879 1.93479 1.97098 2.93015 1.86573 1.85903 2.80904 3.33539 1.85110 3.25238 1.82346 1.86996 3.35134 1.82386 1.86430 3.33267 1.86193 1.87381 3.51298 1.82563 1.82566 1.87343 1.82318 1.85155 1.82404 1.92364 1.60325 1.83496 2.92468 2.82079 1.85561 2.01159 1.97431 1.82517 1.84178 1.93831 1.89554 1.83446 1.91461 2.34340 1.86082 1.82742 1.74216 1.68953 2.00407 1.86762 1.82851 1.92693 2.21884 2.12397 1.45640 1.92352 1.83747 1.85658 1.85669 1.88706 1.83728 1.81760 1.87675 1.83240 1.81122 1.78406 1.81308 2.15908 2.08149 1.47900 1.86200 2.06792 1.74879 1.60483 2.02753 1.78625 2.05762 2.09981 1.86230 1.85413 1.70553 2.61131 1.83105 1.68886 1.66114 1.92646 1.92404 1.82650 1.48933 1.82624 2.14439 1.99292 2.11558 1.86508 1.71557 1.92189 1.83696 3.15805 3.03725 3.08312 3.28612 3.00697 3.07772 3.03419 3.06362 2.99901 3.01287 3.09163 2.98340 2.96500 3.14229 3.17952 3.02797 2.88804 2.91402 3.12784 3.14393 3.17928 3.10096 3.29876 3.03842 3.14212 3.03992 3.23777 3.18046 2.99554 3.16207 3.19513 3.06892 3.28076 3.07958 3.22200 3.22580 3.00399 3.04601 -1.35757 3.10662 0.48409 -1.33490 -3.06093 -0.57240 1.26153 -1.16059 1.32794 -3.12132 -2.62350 1.51916 -0.61175 -1.12530 0.86086 2.98510 -2.71433 -0.53218 1.50510 -3.08168 0.80738 -0.73551 2.41793 0.41906 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-0.00013 -0.00001 -0.00000 -0.00015 -0.00002 -0.00000 -0.00029 0.00048 0.00001 -0.00045 0.00056 0.00001 0.00002 -0.00039 -0.00001 0.00013 0.00027 -0.00043 0.00059 0.00009 0.00023 -0.00042 -0.00002 0.00017 0.00023 -0.00041 0.00006 -0.00018 0.00035 0.00015 0.00008 0.00001 -0.00030 0.00020 0.00001 0.00011 -0.00002 -0.00000 -0.00035 0.00030 -0.00016 0.00018 -0.00007 -0.00004 0.00032 0.00037 0.00002 -0.00010 0.00007 0.00021 -0.00044 -0.00003 -0.00028 0.00006 0.00057 0.00016 0.00020 0.00052 -0.00026 0.00025 0.00012 0.00006 -0.00003 -0.00030 -0.00007 -0.00026 -0.00017 -0.00002 -0.00011 -0.00001 -0.00009 0.00035 0.00031 0.00002 -0.00013 -0.00001 -0.00030 0.00066 -0.00057 0.00066 0.00108 0.00053 0.00096 0.00142 -0.00020 -0.00012 0.00131 -0.00031 -0.00023 0.00298 0.00267 0.00288 -0.00298 -0.00293 -0.00274 0.00059 0.00081 0.00068 -0.00111 -0.00079 -0.00078 0.00020 0.00007 0.00001 -0.00012 0.00025 0.00012 -0.00021 0.00025 -0.00004 0.00042 -0.00011 0.00035 -0.00034 -0.00007 0.00011 -0.00035 -0.00008 0.00010 -0.00037 -0.00009 0.00008 0.00035 0.00044 0.00043 0.00052 0.00030 0.00039 0.00013 0.00005 -0.00007 0.00023 0.00015 0.00002 -0.00001 0.00029 0.00047 -0.00023 0.00006 0.00025 -0.00012 0.00018 0.00036 -0.00019 -0.00048 -0.00042 -0.00001 -0.00030 -0.00025 -0.00002 -0.00030 -0.00025 -0.00086 -0.00017 -0.00043 0.00026 -0.00081 -0.00012 0.00008 0.00029 0.00034 0.00055 0.00019 0.00040 0.00088 0.00075 0.00046 0.00032 -0.00037 -0.00030 -0.00046 -0.00038 0.00044 0.00029 -0.00058 0.00066 0.00051 -0.00036 -0.00001 -0.00056 -0.00019 0.00011 -0.00044 -0.00007 -0.00057 -0.00059 -0.00047 -0.00003 -0.00005 0.00007 0.00018 -0.00001 0.00007 0.00021 0.00002 0.00010 -0.00041 -0.00018 0.00022 -0.00031 -0.00008 0.00032 -0.00043 -0.00020 0.00020 -0.00001 0.00029 0.00048 0.00078 0.00065 0.00095 3.50824 1.82382 1.85047 1.85517 3.35577 3.35269 1.85854 1.85557 1.86313 3.32443 3.25300 3.38240 1.85569 3.33258 1.82369 3.37323 1.85526 3.24229 3.41224 1.82329 3.44260 3.32288 1.82585 2.94833 1.86186 1.84916 3.46105 1.92873 1.93469 1.97099 2.93043 1.86574 1.85909 2.80902 3.33458 1.85109 3.25255 1.82346 1.86993 3.35126 1.82386 1.86429 3.33288 1.86190 1.87387 3.51291 1.82563 1.82566 1.87340 1.82318 1.85157 1.82405 1.92356 1.60331 1.83486 2.92467 2.82081 1.85555 2.01147 1.97429 1.82512 1.84176 1.93857 1.89550 1.83456 1.91467 2.34366 1.86072 1.82735 1.74227 1.68939 2.00395 1.86766 1.82853 1.92703 2.21856 2.12414 1.45635 1.92310 1.83734 1.85656 1.85669 1.88690 1.83726 1.81760 1.87646 1.83287 1.81123 1.78361 1.81364 2.15909 2.08150 1.47861 1.86199 2.06804 1.74906 1.60440 2.02812 1.78634 2.05786 2.09939 1.86228 1.85430 1.70576 2.61090 1.83111 1.68868 1.66149 1.92661 1.92412 1.82651 1.48903 1.82644 2.14441 1.99303 2.11556 1.86507 1.71522 1.92219 1.83680 3.15823 3.03718 3.08307 3.28644 3.00733 3.07773 3.03410 3.06369 2.99922 3.01242 3.09160 2.98312 2.96506 3.14285 3.17969 3.02817 2.88857 2.91376 3.12809 3.14405 3.17934 3.10093 3.29846 3.03836 3.14186 3.03975 3.23775 3.18035 2.99553 3.16198 3.19548 3.06923 3.28078 3.07945 3.22198 3.22550 3.00464 3.04544 -1.35690 3.10771 0.48462 -1.33395 -3.05951 -0.57260 1.26141 -1.15928 1.32763 -3.12154 -2.62051 1.52183 -0.60887 -1.12828 0.85792 2.98235 -2.71374 -0.53137 1.50578 -3.08279 0.80658 -0.73629 2.41814 0.41913 -1.72141 2.56276 0.30497 -1.69404 2.09221 -2.28416 0.06749 1.97430 -1.88900 0.01781 -2.02482 0.59530 2.74906 0.00794 2.62806 -1.50136 1.94459 -1.71849 0.43528 2.44873 -1.82863 0.43106 2.43689 -1.81713 0.18870 1.19860 -0.59957 -2.90248 -3.02311 1.46190 -0.84101 -1.92622 0.24088 2.24342 1.89210 -2.22398 -0.22144 0.17362 2.34072 -1.93993 2.62686 0.72325 -1.00448 -1.22588 -3.12949 1.42596 0.57862 -1.32499 -3.05272 1.97618 -0.04037 -2.09544 2.17119 0.17567 -1.84088 -0.33579 1.61741 -2.53610 -0.58290 1.56849 -2.76149 -2.56703 -0.61210 -0.58448 1.37046 -2.54052 -0.62228 -0.57313 1.34510 2.94349 1.07549 -0.83607 0.98034 -0.88766 -2.79922 1.04956 -1.03879 2.86220 -0.88422 -2.97257 0.92841 1.56216 -2.20895 -0.51657 -2.87287 -0.36080 1.33158 -1.12853 0.42519 2.85384 0.73461 2.28833 -1.56621 -2.90111 -1.12980 0.55690 1.18760 2.95890 -1.63758 -0.82926 0.94204 2.62874 0.15439 -1.74182 -1.51246 2.87451 2.28272 0.38650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001431 0.000374 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.236099e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 12 14 14 14 16 16 17 17 17 19 20 20 20 22 23 23 26 26 26 29 29 31 32 32 32 35 35 38 38 41 41 24 43 45 10 38 10 12 5 8 21 28 35 7 8 9 38 11 34 29 13 42 46 15 18 46 23 26 18 19 25 32 21 22 25 29 24 39 27 28 33 30 31 41 33 34 45 36 37 39 40 42 44 1.8565 0.9651 0.9792 0.9817 1.7757 1.7741 0.9835 0.9819 0.9859 1.7592 1.7213 1.7898 0.982 1.7634 0.9651 1.7851 0.9818 1.716 1.8056 0.9648 1.8217 1.7583 0.9662 1.56 0.9853 0.9785 1.8315 1.0207 1.0238 1.043 1.5506 0.9873 0.9838 1.4865 1.765 0.9796 1.7211 0.9649 0.9895 1.7735 0.9651 0.9865 1.7636 0.9853 0.9916 1.859 0.9661 0.9661 0.9914 0.9648 0.9798 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 24 24 43 10 10 5 5 5 8 8 21 7 7 8 2 2 2 3 3 11 3 3 3 13 13 42 15 15 18 18 18 19 21 21 22 16 16 24 16 16 16 27 27 28 11 11 11 22 22 30 19 19 19 33 33 34 5 5 36 2 2 2 7 7 39 31 31 42 1 1 1 2 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 38 12 8 21 28 21 28 28 8 9 9 3 11 34 11 34 34 13 42 46 42 46 46 18 46 46 19 25 25 22 25 25 24 39 39 27 28 33 28 33 33 22 30 31 30 31 31 33 34 45 34 45 45 36 37 37 7 39 40 39 40 40 42 44 44 110.2164 91.8596 105.1354 167.5717 161.6191 106.3189 115.2555 113.1197 104.5745 105.5262 111.0571 108.6067 105.1066 109.6992 134.2668 106.617 104.7034 99.8184 96.8031 114.8247 107.007 104.7662 110.4048 127.1304 121.6948 83.4454 110.2098 105.2795 106.3741 106.3804 108.1204 105.2683 104.1411 107.5298 104.9886 103.7753 102.2191 103.882 123.7063 119.2603 84.7403 106.6848 118.4829 100.1983 91.9501 116.169 102.3448 117.8932 120.31 106.7018 106.2341 97.7199 149.6172 104.9114 96.7647 95.1762 110.3783 110.2391 104.6506 85.3324 104.636 122.8646 114.1859 121.2138 106.8611 98.2951 110.1162 105.2502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 4 6 4 10 23 14 17 4 20 1 17 4 29 26 10 23 12 1 12 4 6 4 10 23 14 17 4 20 1 17 4 29 26 10 23 12 1 5 7 8 11 16 18 19 21 22 24 25 28 31 33 34 39 42 45 46 5 7 8 11 16 18 19 21 22 24 25 28 31 33 34 39 42 45 35 38 6 29 26 17 32 20 29 23 20 26 41 32 32 38 41 32 14 35 38 6 29 26 17 32 20 29 23 20 26 41 32 32 38 41 32 9 11 1 4 2 1 3 1 1 2 2 2 3 1 4 4 4 16 1 9 11 1 4 2 1 3 1 1 2 2 2 3 1 4 4 4 16 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.9429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.0215 176.6496 188.2806 172.2865 176.3402 173.8463 175.5327 171.8304 172.6247 177.1374 170.9362 169.8821 180.0398 182.1733 173.4901 165.4726 166.9608 179.2119 180.1339 182.1592 177.672 189.0053 174.0889 180.03 174.1745 185.5108 182.2269 171.6318 181.1732 183.0674 175.8361 187.9739 176.4469 184.6068 184.8247 172.1158 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 43 43 45 45 24 24 24 43 43 43 38 38 38 10 10 10 12 12 12 10 10 10 5 5 21 21 28 28 5 5 8 8 28 28 5 5 5 8 8 8 21 21 21 8 8 21 21 28 28 8 8 8 9 9 9 2 2 2 3 3 3 34 34 34 2 2 2 3 3 3 11 11 11 3 3 13 13 42 42 3 3 13 13 46 46 15 15 46 46 18 18 19 19 18 18 18 25 25 25 21 21 21 25 25 25 24 24 24 39 39 39 16 16 16 24 24 24 16 16 16 27 27 27 28 28 28 11 11 22 22 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 23 23 23 23 32 32 32 32 32 32 10 10 10 38 38 38 10 10 10 12 12 12 6 6 6 6 6 6 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 14 14 14 14 14 14 41 41 41 41 41 41 17 17 17 17 20 20 20 20 32 32 32 32 32 32 29 29 29 29 29 29 26 26 26 26 26 26 38 38 38 38 38 38 32 32 32 32 32 32 32 32 32 41 41 41 41 41 16 39 16 39 19 33 34 19 33 34 3 11 34 7 39 40 2 11 34 13 42 46 7 9 7 9 7 9 22 25 22 25 22 25 16 27 33 16 27 33 16 27 33 36 37 36 37 36 37 2 39 40 2 39 40 22 30 31 22 30 31 22 30 31 19 33 45 19 33 45 19 33 45 15 18 15 18 15 18 31 44 31 44 31 44 19 25 19 25 21 22 21 22 33 34 45 33 34 45 11 30 31 11 30 31 27 28 33 27 28 33 2 7 40 2 7 40 19 34 45 19 34 45 19 34 45 42 44 42 44 42 -77.7828 177.9965 27.7364 -76.4844 -175.3786 -32.7962 72.2804 -66.4972 76.0852 -178.8383 -150.3152 87.0417 -35.0507 -64.4752 49.3236 171.0334 -155.5195 -30.4918 86.2359 -176.5674 46.2592 -42.1419 138.5375 24.0101 -98.6301 146.8426 17.459 -97.0684 119.8869 -130.8871 3.8694 113.0955 -108.2255 1.0005 -115.9939 34.1118 157.5034 0.4753 150.581 -86.0273 111.4377 -98.4566 24.9351 140.2822 -104.7978 24.6732 139.5932 -104.1309 10.7892 68.6673 -34.3557 -166.2959 -173.2247 83.7523 -48.1879 -110.3639 13.7851 128.5113 108.4228 -127.4282 -12.7019 9.9543 134.1033 -111.1705 150.519 41.4667 -57.5282 -70.2371 -179.2894 81.7157 33.1534 -75.8989 -174.8938 113.2761 -2.3034 -120.0352 124.3852 10.1117 -105.4679 -19.2443 92.6541 -145.3273 -33.429 89.8565 -158.2451 -147.1308 -35.1133 -33.5147 78.5029 -145.5394 -35.6373 -32.8114 77.0906 168.6242 61.6042 -47.8704 56.1316 -50.8884 -160.363 60.1359 -59.4863 164.0027 -50.6683 -170.2906 53.1985 89.5381 -126.5299 -29.5705 -164.6017 -20.6697 76.2897 -64.6701 24.362 163.5089 42.0782 131.1102 -89.7428 -166.1975 -64.7224 31.8956 68.062 169.537 -93.845 -47.4887 53.9863 150.6043 8.8467 -99.8155 -86.6849 164.6529 130.7531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0487371835 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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3.437433 4.293308 4.503395 4.572411 5.183107 6.049644 2.959676 4.293625 4.529507 3.291408 5.705411 5.479625 5.731182 2.957065 2.126808 4.792935 3.511381 4.054850 4.164922 5.948736 6.640000 6.248013 1.858990 2.204120 2.184416 7.919503 8.341553 7.999955 4.162909 3.584246 4.755383 6.816272 6.051982 1.543977 7.425385 0.000000 5.532288 4.487385 2.294477 6.261389 7.153198 6.662121 6.448291 6.313537 7.626847 3.524331 3.559499 1.758272 2.409371 0.985266 1.551130 6.706491 2.993213 2.066657 3.139586 4.369178 5.003977 4.041061 6.931952 6.438417 3.407508 6.353754 6.965737 6.277866 3.946527 4.870667 3.505281 3.820867 4.713701 3.523369 8.823118 8.912838 9.370437 6.242476 6.442801 6.858369 3.037190 2.383054 6.104377 3.862429 4.783649 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0478,4.1303,-.8094;-.2618,1.1019,1.6523;-2.6568,1.0334,.7567;2.3267,-1.4882,-.3048;3.0976,-2.0885,-.4029;1.9354,-.9689,2.3649;1.7221,-.0145,2.4534;2.2235,-1.3257,.6621;2.7513,-1.0918,2.8656;-.9328,.7265,1.0419;-.9612,-.2394,1.2155;-3.5962,.9078,.4937;-4.0449,1.7495,.6392;-3.6816,-.4583,-1.8811;-4.079,-1.3099,-1.6568;2.5357,2.3806,-.1554;-1.1864,-.7102,-2.4846;-2.1798,-.6472,-2.2588;-.7602,.1614,-2.1576;-.135,-2.4712,-1.0057;.7816,-2.1623,-.8078;-.6077,-2.3866,-.1472;2.3459,3.1062,.4731;1.5866,3.5736,.0674;-.7663,-1.4599,-1.8936;2.5839,.9912,-1.3477;3.1201,.9925,-2.15;2.5835,.0619,-1.0078;-1.3681,-1.9893,1.3953;-1.0336,-2.4248,2.189;-2.3512,-1.9701,1.4754;-.1375,1.3962,-1.4563;.8392,1.2722,-1.496;-.387,1.1609,-.5259;4.4992,-3.1819,-.6112;4.3176,-3.8342,-1.3003;5.2628,-2.688,-.9375;1.1975,1.6916,2.4743;1.6495,2.2638,1.8026;1.1678,2.1955,3.2965;-4.0874,-1.6649,1.4222;-4.0567,-.7165,1.1779;.2775,4.6673,-1.5777;-4.4556,-1.6855,2.3142;-.1133,3.232,-1.1642;-3.6943,.0625,-1.0448; 0.2959811 0.2233297 0.1836059 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= 519 516 519 519 519 MxSgAt= 46 MxSgA2= 46. 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= 516 RedAO= T EigKep= 9.26D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 512 512 512 512 512 MxSgAt= 46 MxSgA2= 46. 1 1.18479427e+00 -7.76865472e-01 8.60034696e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 1 -0.001804555 -0.001797040 0.002394973 0.000683686 0.000113318 0.000604724 0.001033560 0.001314912 0.002288298 0.000067664 -0.000069381 -0.000683339 -0.000142493 -0.000308361 0.000266863 0.000576826 -0.001767199 -0.002719212 -0.003056807 0.000608693 0.000796627 0.000073476 -0.000372402 0.000145287 0.002066499 -0.000377233 0.002637615 -0.001397791 -0.000008342 -0.000604201 0.001171168 -0.001197782 -0.000538934 0.000942602 -0.001126523 -0.002250592 -0.002868574 0.000083929 0.000255750 -0.001228027 0.001011619 -0.001285860 0.000910680 -0.001862241 -0.002287031 0.002377869 0.000912454 -0.002304024 -0.000198052 0.000384348 -0.001279141 0.001710485 0.001781832 0.001171287 0.000554645 -0.000133229 -0.000814779 0.002290079 -0.000667749 -0.001607682 0.000668312 0.000508423 0.001051851 -0.000924950 -0.001604265 0.000755430 -0.000065446 0.000390135 0.002517334 -0.001806829 0.000752805 -0.000523527 -0.001782294 0.001363333 -0.000785211 -0.002016730 0.000412612 0.001906167 0.001094029 0.002600644 -0.000111658 0.001223620 -0.000811773 -0.000831183 -0.000457178 0.001888029 -0.001482050 0.001998892 -0.001144037 0.002429037 0.000446043 -0.000222356 0.000021181 -0.001944210 0.001650732 0.001349276 -0.000070684 0.000324788 0.000584550 -0.000416503 -0.000606846 0.000021861 -0.000704223 -0.001926995 0.001124840 0.001993367 -0.000376552 -0.003503303 0.000830799 0.003064207 0.002365610 0.000760299 -0.000909859 -0.000776870 -0.000280248 -0.000018178 0.000594457 -0.001155122 -0.001308547 0.002061919 0.001315207 -0.000947781 -0.002736729 -0.002403381 0.002798112 -0.000013410 -0.000770547 0.003743062 0.000192889 -0.000839521 -0.002922942 0.001860674 0.002780479 -0.001826914 -0.003682353 -0.001236124 -0.001393459 0.001422589 0.003743062 0.001511976 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.66714202031 -1147.66714299914 -0.000000978829 -1147.66714300048 -0.000000001338 -1147.66714301064 -0.000000010158 -1147.66714301082 -0.000000000182 -1147.66714301083 -0.000000000009 -1147.66714301 6 1.143706187431e+03 -5.584370609877e+03 1.847801492352e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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) PT43643S Tue Nov 5 17:29:20 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.696682 0.432688 0.381455 -0.903702 0.501932 -0.751465 0.418452 0.441996 0.333356 -0.774080 0.385586 -0.722431 0.348058 -0.708688 0.313232 0.358339 -0.693124 0.507561 0.478007 -0.697981 0.395958 0.367380 -0.723233 0.378444 0.477495 -0.793266 0.344827 0.439880 -0.785408 0.331116 0.469373 -0.841710 0.458264 0.419219 -0.638974 0.322983 0.323565 -0.789972 0.429483 0.349558 -0.707656 0.397643 0.314071 0.311936 0.374362 0.422155 1.00000 -19.17040 -19.14020 -19.13678 -19.13556 -19.13328 -19.13088 -19.13057 -19.12904 -19.12846 -19.12627 -19.12610 -19.12516 -19.12353 -19.12185 -19.11693 -1.07578 -1.03402 -1.03153 -1.02880 -1.02692 -1.02296 -1.02083 -1.01694 -1.01491 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0.30710 0.31165 0.31591 0.32137 0.32406 0.33306 0.35348 0.35564 0.35815 0.37307 0.37657 0.38466 0.39723 0.41675 0.41795 0.43321 0.45280 0.45613 0.45925 0.47844 0.48451 0.49031 0.49955 0.50492 0.51070 0.51566 0.52426 0.52850 0.53049 0.54194 0.54672 0.55362 0.55860 0.56424 0.56759 0.58090 0.58222 0.59290 0.59796 0.61170 0.61801 0.62493 0.62783 0.63624 0.64257 0.65433 0.66230 0.67474 0.67964 0.68609 0.69564 0.70322 0.72120 0.73327 0.75414 0.92317 0.93249 0.93744 0.94172 0.95007 0.95770 0.96553 0.97173 0.98787 0.99012 0.99741 1.00120 1.01304 1.02294 1.02581 1.02903 1.03526 1.03942 1.04387 1.05112 1.05947 1.06397 1.06711 1.07150 1.07659 1.07918 1.08519 1.08934 1.09456 1.09828 1.10322 1.10854 1.11407 1.12465 1.12749 1.13452 1.13863 1.14402 1.15042 1.16097 1.16576 1.17148 1.18314 1.19865 1.20897 1.22376 1.23032 1.24325 1.26028 1.26417 1.27185 1.28833 1.29256 1.29565 1.30190 1.30924 1.31280 1.33030 1.33153 1.33937 1.34277 1.34568 1.34745 1.35194 1.35607 1.36601 1.37731 1.38305 1.38872 1.39031 1.40054 1.40966 1.42047 1.43187 1.43496 1.44375 1.45522 1.46340 1.46351 1.48527 1.49154 1.51520 1.52448 1.53112 1.55376 1.56078 1.56860 1.57506 1.58038 1.58816 1.59525 1.60615 1.61468 1.62227 1.63101 1.63920 1.64384 1.65144 1.65354 1.66109 1.67147 1.67872 1.68422 1.69525 1.70565 1.70782 1.72290 1.72490 1.73759 1.74815 1.75717 1.77029 1.78982 1.80145 1.80416 1.82328 1.83698 1.85480 1.86311 1.87643 1.91560 1.97031 2.02421 2.02951 2.03089 2.04138 2.04297 2.05052 2.06210 2.06569 2.08766 2.19286 2.20374 2.22328 2.22582 2.23956 2.24610 2.27936 2.28567 2.30653 2.32035 2.32554 2.35041 2.35726 2.37466 2.38363 2.41353 2.41668 2.43279 2.46069 2.46555 2.49186 2.53995 2.55151 2.56389 2.57014 2.57687 2.58072 2.59751 2.60164 2.61233 2.62499 2.63239 2.68265 2.69774 2.70220 2.71490 2.72218 2.73369 2.74911 2.76120 2.77136 2.77678 2.78764 2.80261 2.80523 2.82354 2.84377 2.85390 2.86392 2.87919 2.90962 2.91471 2.95461 3.07272 3.07733 3.08171 3.08387 3.09070 3.09275 3.09765 3.10479 3.10888 3.11329 3.12017 3.12181 3.12602 3.13110 3.13328 3.14401 3.14445 3.15125 3.15776 3.16458 3.16472 3.16759 3.17243 3.17737 3.18691 3.18854 3.19896 3.22637 3.28140 3.28948 3.29494 3.29791 3.30359 3.30860 3.31401 3.31808 3.32228 3.32794 3.33308 3.33523 3.34377 3.35588 3.36149 3.37457 3.50643 3.66696 3.67595 3.68598 3.69012 3.70600 3.71538 3.72029 3.72709 3.74272 3.74609 3.75197 3.76535 3.77062 3.78276 3.86793 3.87716 3.90108 3.91214 3.91704 3.91889 3.92519 3.93455 3.93523 3.94421 3.94760 3.96190 3.96935 3.97039 3.98681 4.00575 4.96873 4.97546 4.99860 5.00350 5.00736 5.02152 5.02564 5.03027 5.03831 5.04743 5.05321 5.10210 5.12895 5.14416 5.24337 5.37165 5.37697 5.38114 5.39078 5.42944 5.43671 5.44885 5.45615 5.46550 5.47752 5.48787 5.50509 5.53276 5.53815 5.59045 5.62421 5.64244 5.66700 5.67236 5.67277 5.67723 5.69202 5.69395 5.70922 5.71375 5.72564 5.74427 5.75954 5.77234 5.77575 49.85766 49.86462 49.87379 49.88530 49.89550 49.90253 49.90573 49.92285 49.93314 49.93727 49.94515 49.95743 49.96313 49.97462 49.99480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.721976 0.456187 0.383247 -0.871694 0.491824 -0.746583 0.413810 0.423230 0.334204 -0.787750 0.374753 -0.734262 0.364071 -0.707132 0.319332 0.371678 -0.663317 0.512081 0.476667 -0.721616 0.391782 0.382497 -0.728204 0.374117 0.468903 -0.785770 0.349794 0.424232 -0.754850 0.333310 0.442027 -0.816181 0.444761 0.418901 -0.647974 0.324525 0.324897 -0.781610 0.416428 0.352031 -0.721166 0.390060 0.323508 0.325197 0.377562 0.404474 1.00000 8.50562298e-01 -8.45197381e-01 8.94767416e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1619 -2.1483 2.2743 3.8028 -40.7774 -92.2429 -69.1730 -16.3359 -28.3961 -2.5167 26.6204 -24.8451 -1.7752 -16.3359 -28.3961 -2.5167 74.0121 -24.3154 83.7047 14.7341 -92.3953 -7.7923 45.4761 10.9848 -36.4867 28.6777 -2508.6299 -2464.5839 -1209.7894 -523.1959 -592.4413 -218.8048 -102.2054 -130.5755 -12.1533 -866.9639 -543.3748 -421.0078 157.0421 -211.0573 47.0477 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.667143 3.633E-9 1.926E-5 12.1159208,9.3611586,-21.4770794,22.8647725,9.6640745,-0.0826908 C01 [X(H31O15)] 1.107991 -0.7043305 0.7174246 -0.000001950 -0.000011628 0.000024966 0.000068661 -0.000079484 0.000014108 -0.000010957 0.000010871 -0.000041494 -0.000014615 0.000007387 -0.000017297 0.000006619 -0.000008851 -0.000011599 0.000000377 -0.000018617 0.000011150 -0.000001487 0.000001844 -0.000005326 0.000007199 0.000002488 -0.000007660 0.000014112 -0.000004155 -0.000014310 -0.000054871 0.000063930 0.000009421 0.000020557 0.000000906 -0.000005706 0.000001527 0.000011538 0.000040775 -0.000005797 -0.000019365 -0.000003932 -0.000020389 -0.000003719 -0.000005651 -0.000014050 0.000007905 -0.000001651 0.000003857 -0.000019389 -0.000004377 0.000010095 -0.000008817 -0.000028633 -0.000006185 0.000028352 0.000023742 -0.000010593 0.000000655 -0.000000554 -0.000036960 -0.000000681 -0.000024043 0.000008009 0.000010408 0.000015986 -0.000005267 -0.000031459 0.000014409 -0.000004198 0.000007006 0.000011333 0.000007284 0.000012372 0.000003063 0.000012710 0.000010213 0.000012106 0.000012236 -0.000007394 -0.000008006 0.000009576 -0.000001739 -0.000000554 0.000012330 0.000001012 0.000005671 0.000008849 0.000072253 -0.000018010 -0.000015095 -0.000033144 -0.000005638 0.000008191 -0.000007396 0.000009185 0.000013064 0.000009356 -0.000010840 -0.000016439 0.000004635 0.000018099 0.000000666 -0.000028620 0.000020859 0.000002753 -0.000010489 -0.000010765 0.000003397 -0.000004855 -0.000015826 0.000002605 -0.000003931 -0.000010665 -0.000013849 0.000037072 -0.000024553 0.000024771 -0.000016581 0.000012199 0.000004341 -0.000003815 0.000004254 -0.000002020 -0.000016804 -0.000020815 -0.000027980 0.000015714 0.000022145 0.000008864 0.000012399 0.000003143 -0.000020813 -0.000002328 -0.000000006 0.000011526 0.000002204 0.000003570 -0.000000660 0.000012739 0.000017725 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0004,2.5914,1.3974;-1.1491,-.8581,1.4226;-2.5754,-1.2748,-.6594;2.6684,.5395,.5784;3.6317,.6697,.7172;1.7759,-1.4113,2.2954;.9101,-1.1177,2.6538;2.3894,-.1621,1.2124;2.3538,-1.4874,3.0646;-1.2474,-.8722,.4459;-.5547,-1.4774,.1027;-3.0687,-1.5523,-1.4638;-4.0082,-1.4602,-1.2645;-1.8765,-.4408,-3.6677;-1.5149,-1.1937,-4.1534;-.1223,2.3649,2.5567;-.0053,1.0044,-2.6363;-.7208,.4222,-3.0732;-.4141,1.3615,-1.7682;1.8692,-.4908,-1.8336;2.2156,-.0866,-1.0021;1.4182,-1.3114,-1.5321;-.8504,2.1502,3.1742;-1.6595,2.344,2.6573;.7784,.3849,-2.3364;1.0653,2.6277,1.1874;1.4878,3.4748,1.0002;1.7334,1.9263,.9853;.4812,-2.6293,-.8247;.9538,-3.2906,-.3041;-.1812,-3.1174,-1.369;-1.0028,1.6952,-.3731;-.2694,2.0997,.1458;-1.074,.7665,-.033;5.3874,.9282,.9495;5.8238,1.0589,.0975;5.5432,1.7503,1.4325;-.7182,-.5523,3.1179;-.7925,.4308,3.2218;-1.1929,-.9487,3.8584;-1.5373,-3.7021,-2.3329;-2.2089,-3.0507,-2.0418;-3.1841,3.5324,1.2863;-1.844,-4.552,-1.9932;-2.3962,2.3604,.6622;-2.3541,-.8323,-2.8999; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2OH3O CONF280 water EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0004,2.5914,1.3974;-1.1491,-.8581,1.4226;-2.5754,-1.2748,-.6594;2.6684,.5395,.5784;3.6317,.6697,.7172;1.7759,-1.4113,2.2954;.9101,-1.1177,2.6538;2.3894,-.1621,1.2124;2.3538,-1.4874,3.0646;-1.2474,-.8722,.4459;-.5547,-1.4774,.1027;-3.0687,-1.5523,-1.4638;-4.0082,-1.4602,-1.2645;-1.8765,-.4408,-3.6677;-1.5149,-1.1937,-4.1534;-.1223,2.3649,2.5567;-.0053,1.0044,-2.6363;-.7208,.4222,-3.0732;-.4141,1.3615,-1.7682;1.8692,-.4908,-1.8336;2.2156,-.0866,-1.0021;1.4182,-1.3114,-1.5321;-.8504,2.1502,3.1742;-1.6595,2.344,2.6573;.7784,.3849,-2.3364;1.0653,2.6277,1.1874;1.4878,3.4748,1.0002;1.7334,1.9263,.9853;.4812,-2.6293,-.8247;.9538,-3.2906,-.3041;-.1812,-3.1174,-1.369;-1.0028,1.6952,-.3731;-.2694,2.0997,.1458;-1.074,.7665,-.033;5.3874,.9282,.9495;5.8238,1.0589,.0975;5.5432,1.7503,1.4325;-.7182,-.5523,3.1179;-.7925,.4308,3.2218;-1.1929,-.9487,3.8584;-1.5373,-3.7021,-2.3329;-2.2089,-3.0507,-2.0418;-3.1841,3.5324,1.2863;-1.844,-4.552,-1.9932;-2.3962,2.3604,.6622;-2.3541,-.8323,-2.8999; Optimization 14H2OH3O CONF280 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF280/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 2 2 3 3 4 4 4 4 5 6 6 6 7 10 10 11 12 12 12 14 14 14 16 16 17 17 17 19 20 20 20 22 23 23 26 26 26 29 29 31 32 32 32 35 35 38 38 41 41 24 43 45 10 38 10 12 5 8 21 28 35 7 8 9 38 11 34 29 13 42 46 15 18 46 23 26 18 19 25 32 21 22 25 29 24 39 27 28 33 30 31 41 33 34 45 36 37 39 40 42 44 1.8565 0.9651 0.9792 0.9817 1.7757 1.7741 0.9835 0.9819 0.9859 1.7592 1.7213 1.7898 0.982 1.7634 0.9651 1.7851 0.9818 1.716 1.8056 0.9648 1.8217 1.7583 0.9662 1.56 0.9853 0.9785 1.8315 1.0207 1.0238 1.043 1.5506 0.9873 0.9838 1.4865 1.765 0.9796 1.7211 0.9649 0.9895 1.7735 0.9651 0.9865 1.7636 0.9853 0.9916 1.859 0.9661 0.9661 0.9914 0.9648 0.9798 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 24 24 43 10 10 5 5 5 8 8 21 7 7 8 2 2 2 3 3 11 3 3 3 13 13 42 15 15 18 18 18 19 21 21 22 16 16 24 16 16 16 27 27 28 11 11 11 22 22 30 19 19 19 33 33 34 5 5 36 2 2 2 7 7 39 31 31 42 1 1 1 2 3 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 43 45 45 38 12 8 21 28 21 28 28 8 9 9 3 11 34 11 34 34 13 42 46 42 46 46 18 46 46 19 25 25 22 25 25 24 39 39 27 28 33 28 33 33 22 30 31 30 31 31 33 34 45 34 45 45 36 37 37 7 39 40 39 40 40 42 44 44 110.2164 91.8596 105.1354 167.5717 161.6191 106.3189 115.2555 113.1197 104.5745 105.5262 111.0571 108.6067 105.1066 109.6992 134.2668 106.617 104.7034 99.8184 96.8031 114.8247 107.007 104.7662 110.4048 127.1304 121.6948 83.4454 110.2098 105.2795 106.3741 106.3804 108.1204 105.2683 104.1411 107.5298 104.9886 103.7753 102.2191 103.882 123.7063 119.2603 84.7403 106.6848 118.4829 100.1983 91.9501 116.169 102.3448 117.8932 120.31 106.7018 106.2341 97.7199 149.6172 104.9114 96.7647 95.1762 110.3783 110.2391 104.6506 85.3324 104.636 122.8646 114.1859 121.2138 106.8611 98.2951 110.1162 105.2502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 4 6 4 10 23 14 17 4 20 1 17 4 29 26 10 23 12 1 12 4 6 4 10 23 14 17 4 20 1 17 4 29 26 10 23 12 1 12 5 7 8 11 16 18 19 21 22 24 25 28 31 33 34 39 42 45 46 5 7 8 11 16 18 19 21 22 24 25 28 31 33 34 39 42 45 46 35 38 6 29 26 17 32 20 29 23 20 26 41 32 32 38 41 32 14 35 38 6 29 26 17 32 20 29 23 20 26 41 32 32 38 41 32 14 9 11 1 4 2 1 3 1 1 2 2 2 3 1 4 4 4 16 1 9 11 1 4 2 1 3 1 1 2 2 2 3 1 4 4 4 16 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.9429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.0215 176.6496 188.2806 172.2865 176.3402 173.8463 175.5327 171.8304 172.6247 177.1374 170.9362 169.8821 180.0398 182.1733 173.4901 165.4726 166.9608 179.2119 180.1339 182.1592 177.672 189.0053 174.0889 180.03 174.1745 185.5108 182.2269 171.6318 181.1732 183.0674 175.8361 187.9739 176.4469 184.6068 184.8247 172.1158 174.5234 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 43 43 45 45 24 24 24 43 43 43 38 38 38 10 10 10 12 12 12 10 10 10 5 5 21 21 28 28 5 5 8 8 28 28 5 5 5 8 8 8 21 21 21 8 8 21 21 28 28 8 8 8 9 9 9 2 2 2 3 3 3 34 34 34 2 2 2 3 3 3 11 11 11 3 3 13 13 42 42 3 3 13 13 46 46 15 15 46 46 18 18 19 19 18 18 18 25 25 25 21 21 21 25 25 25 24 24 24 39 39 39 16 16 16 24 24 24 16 16 16 27 27 27 28 28 28 11 11 22 22 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 23 23 23 23 32 32 32 32 32 32 10 10 10 38 38 38 10 10 10 12 12 12 6 6 6 6 6 6 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 35 35 35 35 35 35 38 38 38 38 38 38 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 14 14 14 14 14 14 41 41 41 41 41 41 17 17 17 17 20 20 20 20 32 32 32 32 32 32 29 29 29 29 29 29 26 26 26 26 26 26 38 38 38 38 38 38 32 32 32 32 32 32 32 32 32 41 41 41 41 41 41 16 39 16 39 19 33 34 19 33 34 3 11 34 7 39 40 2 11 34 13 42 46 7 9 7 9 7 9 22 25 22 25 22 25 16 27 33 16 27 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-33.429 89.8565 -158.2451 -147.1308 -35.1133 -33.5147 78.5029 -145.5394 -35.6373 -32.8114 77.0906 168.6242 61.6042 -47.8704 56.1316 -50.8884 -160.363 60.1359 -59.4863 164.0027 -50.6683 -170.2906 53.1985 89.5381 -126.5299 -29.5705 -164.6017 -20.6697 76.2897 -64.6701 24.362 163.5089 42.0782 131.1102 -89.7428 -166.1975 -64.7224 31.8956 68.062 169.537 -93.845 -47.4887 53.9863 150.6043 8.8467 -99.8155 -86.6849 164.6529 130.7531 22.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00039 0.00053 0.00065 0.00086 0.00093 0.00100 0.00108 0.00111 0.00127 0.00131 0.00147 0.00162 0.00167 0.00194 0.00228 0.00241 0.00248 0.00276 0.00290 0.00322 0.00345 0.00394 0.00440 0.00462 0.00483 0.00510 0.00533 0.00566 0.00591 0.00614 0.00631 0.00645 0.00687 0.00707 0.00738 0.00761 0.00795 0.00837 0.00847 0.00856 0.00916 0.00938 0.00953 0.00961 0.01014 0.01025 0.01080 0.01102 0.01117 0.01162 0.01176 0.01202 0.01221 0.01237 0.01266 0.01314 0.01321 0.01346 0.01372 0.01390 0.01435 0.01467 0.01482 0.01520 0.01550 0.01594 0.01604 0.01667 0.01696 0.01700 0.01745 0.01766 0.01832 0.01890 0.01920 0.01989 0.02049 0.02085 0.02161 0.02339 0.02492 0.02696 0.02985 0.03213 0.03317 0.03673 0.03824 0.04008 0.04128 0.04415 0.04730 0.05199 0.05244 0.05319 0.05515 0.05635 0.06083 0.06155 0.06667 0.07469 0.27864 0.30432 0.32767 0.35047 0.35561 0.37985 0.39269 0.40728 0.41408 0.42634 0.42990 0.43204 0.43687 0.44098 0.44646 0.45069 0.45302 0.45727 0.46508 0.46794 0.46940 0.52294 0.52410 0.52609 0.52617 0.52624 0.52678 0.52689 0.52790 0.52831 0.52845 Angle between quadratic step and forces= 77.12 degrees. 1 2 3 0.00227339 0.00000810 0.00000000 0.00000698 0.00000374 0.00000374 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.50820 1.82382 1.85047 1.85517 3.35567 3.35264 1.85856 1.85557 1.86314 3.32442 3.25277 3.38226 1.85570 3.33241 1.82371 3.37330 1.85528 3.24281 3.41206 1.82330 3.44257 3.32265 1.82583 2.94804 1.86188 1.84915 3.46107 1.92879 1.93479 1.97098 2.93015 1.86573 1.85903 2.80904 3.33539 1.85110 3.25238 1.82346 1.86996 3.35134 1.82386 1.86430 3.33267 1.86193 1.87381 3.51298 1.82563 1.82566 1.87343 1.82318 1.85155 1.82404 1.92364 1.60325 1.83496 2.92468 2.82079 1.85561 2.01159 1.97431 1.82517 1.84178 1.93831 1.89554 1.83446 1.91461 2.34340 1.86082 1.82742 1.74216 1.68953 2.00407 1.86762 1.82851 1.92693 2.21884 2.12397 1.45640 1.92352 1.83747 1.85658 1.85669 1.88706 1.83728 1.81760 1.87675 1.83240 1.81122 1.78406 1.81308 2.15908 2.08149 1.47900 1.86200 2.06792 1.74879 1.60483 2.02753 1.78625 2.05762 2.09981 1.86230 1.85413 1.70553 2.61131 1.83105 1.68886 1.66114 1.92646 1.92404 1.82650 1.48933 1.82624 2.14439 1.99292 2.11558 1.86508 1.71557 1.92189 1.83696 3.15805 3.03725 3.08312 3.28612 3.00697 3.07772 3.03419 3.06362 2.99901 3.01287 3.09163 2.98340 2.96500 3.14229 3.17952 3.02797 2.88804 2.91402 3.12784 3.14393 3.17928 3.10096 3.29876 3.03842 3.14212 3.03992 3.23777 3.18046 2.99554 3.16207 3.19513 3.06892 3.28076 3.07958 3.22200 3.22580 3.00399 3.04601 -1.35757 3.10662 0.48409 -1.33490 -3.06093 -0.57240 1.26153 -1.16059 1.32794 -3.12132 -2.62350 1.51916 -0.61175 -1.12530 0.86086 2.98510 -2.71433 -0.53218 1.50510 -3.08168 0.80738 -0.73551 2.41793 0.41906 -1.72142 2.56289 0.30472 -1.69416 2.09242 -2.28441 0.06753 1.97389 -1.88889 0.01746 -2.02448 0.59536 2.74895 0.00830 2.62813 -1.50146 1.94496 -1.71839 0.43520 2.44839 -1.82907 0.43063 2.43636 -1.81743 0.18831 1.19847 -0.59962 -2.90241 -3.02334 1.46175 -0.84104 -1.92621 0.24060 2.24295 1.89234 -2.22404 -0.22169 0.17374 2.34054 -1.94029 2.62705 0.72373 -1.00406 -1.22587 -3.12919 1.42621 0.57864 -1.32469 -3.05247 1.97704 -0.04020 -2.09501 2.17093 0.17648 -1.84076 -0.33588 1.61712 -2.53644 -0.58345 1.56829 -2.76190 -2.56792 -0.61284 -0.58494 1.37013 -2.54014 -0.62199 -0.57267 1.34549 2.94305 1.07520 -0.83550 0.97968 -0.88817 -2.79886 1.04957 -1.03823 2.86239 -0.88433 -2.97213 0.92849 1.56273 -2.20836 -0.51610 -2.87284 -0.36075 1.33151 -1.12871 0.42520 2.85377 0.73440 2.28831 -1.56631 -2.90069 -1.12962 0.55668 1.18791 2.95898 -1.63790 -0.82883 0.94224 2.62854 0.15440 -1.74211 -1.51294 2.87374 2.28207 0.38556 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 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2.24358 1.89315 -2.22316 -0.22155 0.17497 2.34185 -1.93973 2.62519 0.72114 -1.00723 -1.22641 -3.13045 1.42436 0.57684 -1.32720 -3.05558 1.97990 -0.03749 -2.09047 2.17532 0.17792 -1.83947 -0.33643 1.61701 -2.53502 -0.58158 1.56772 -2.76202 -2.56982 -0.61530 -0.58674 1.36779 -2.53994 -0.62129 -0.57302 1.34563 2.94494 1.07669 -0.83743 0.98167 -0.88657 -2.80070 1.04871 -1.03817 2.86095 -0.88516 -2.97205 0.92708 1.56060 -2.20787 -0.51737 -2.87389 -0.35918 1.33133 -1.12796 0.42507 2.85327 0.73501 2.28804 -1.56694 -2.90316 -1.13143 0.55699 1.18618 2.95790 -1.63686 -0.82983 0.94189 2.63032 0.15409 -1.74193 -1.51185 2.87532 2.28117 0.38515 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.010829 0.002273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.632199e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1445.2262470848 46 46 46 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) -0.0478156565 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.914968 0.000000 4.399842 2.557879 0.000000 6.084042 4.152013 5.685161 0.000000 6.938275 5.068307 6.648609 0.981927 0.000000 6.296141 3.102250 5.261585 2.747764 3.203888 0.000000 5.534247 2.413268 4.811595 3.185119 3.788382 0.981995 0.000000 6.055263 3.612470 5.421384 0.985933 1.574894 1.763433 2.275757 0.000000 6.934231 3.919535 6.181501 3.223146 3.434580 0.965066 1.545844 2.277798 0.000000 3.996860 0.981714 1.774139 4.164537 5.124059 3.584947 3.096770 3.783909 4.494948 0.000000 4.920641 1.574448 2.169214 3.831681 4.744744 3.200611 2.963609 3.410088 4.151124 0.981771 0.000000 5.035983 3.535206 0.983506 6.438898 7.388382 6.133672 5.742343 6.235795 7.064971 2.725172 2.963097 0.000000 4.951429 3.969531 1.566307 7.209111 8.175016 6.792042 6.297660 6.982078 7.695255 3.300507 3.714386 0.964847 0.000000 6.009372 5.158868 3.198988 6.296467 7.127402 7.059780 6.941509 6.487718 8.019611 4.183701 4.127670 2.741108 3.370248 0.000000 6.880781 5.598028 3.652253 6.549311 7.326807 7.243217 7.226663 6.715615 8.194669 4.618271 4.372317 3.126751 3.825331 0.966189 0.000000 3.111019 3.567692 5.441369 3.877314 4.511082 4.234552 3.633696 3.808145 4.607557 4.024917 4.579504 6.339513 6.658278 7.049234 7.721929 0.000000 5.268746 4.609974 3.963342 4.207011 4.958401 5.773252 5.772923 4.680605 6.653950 3.816318 3.736750 4.158762 4.896825 2.579449 3.067923 5.369517 0.000000 5.466970 4.694098 3.485022 4.983407 5.776896 6.198189 6.150592 5.327407 7.125483 3.786373 3.704383 3.464226 4.197776 1.560036 2.099677 5.985614 1.020672 0.000000 4.268774 3.955742 3.584789 3.960214 4.798291 5.384912 5.239626 4.366316 6.255644 3.253591 3.402825 3.953416 4.597088 2.999187 3.664745 4.449288 1.023847 1.636902 0.000000 6.606953 4.455103 4.663484 2.741831 3.310484 4.231393 4.631367 3.107488 5.021990 3.880029 3.255428 5.064202 5.983942 4.170916 4.162686 5.603153 2.528589 3.013055 2.940834 0.000000 6.335262 4.218513 4.948066 1.759206 2.352234 3.580748 4.016602 2.222562 4.303428 3.834865 3.290800 5.503190 6.378993 4.896535 5.007332 4.913283 2.965375 3.629197 3.098221 0.987299 0.000000 6.583126 3.940402 4.087995 3.072955 3.726079 3.845517 4.221100 3.129923 4.694280 3.348222 2.567548 4.493814 5.435001 4.021589 3.935461 5.710219 2.934029 3.155258 3.249189 0.983757 1.554708 0.000000 2.823908 3.493957 5.422521 4.659848 5.321424 4.511567 3.748234 4.437577 4.848815 4.091030 4.762467 6.335682 6.535247 7.387719 8.081954 0.978530 5.982436 6.483300 5.023930 6.280854 5.643143 6.267291 0.000000 1.856460 3.469611 4.993469 5.129157 5.879087 5.102475 4.311135 4.976156 5.563448 3.924745 4.727464 5.843755 5.947097 6.914265 7.676021 1.540629 5.705504 6.116563 4.701157 6.376147 5.857892 6.354903 0.979560 0.000000 5.752303 4.403480 4.100591 3.477376 4.188924 5.067115 5.213231 3.935595 5.929496 3.664064 3.345838 4.394747 5.240667 3.082564 3.324540 5.354821 1.043000 1.670871 1.642722 1.486481 2.017046 1.983382 6.011378 5.892218 0.000000 4.071296 4.136465 5.647626 2.702084 3.262070 4.248103 4.025224 3.088239 4.703022 4.260043 4.544532 6.449132 6.961581 6.453077 7.055883 1.831519 4.289804 5.119326 3.539416 4.415609 3.672110 4.799704 2.800959 3.108995 4.186897 0.000000 4.591486 5.089813 6.467054 3.191835 3.541924 5.063099 4.915209 3.753078 5.443880 5.165744 5.431504 7.218311 7.725847 6.959836 7.574353 2.499405 4.642886 5.548760 3.968235 4.888920 4.149970 5.415294 3.456592 3.732338 4.602584 0.964933 0.000000 4.798002 4.031509 5.614073 1.721292 2.292234 3.585761 3.567547 2.200785 4.044977 4.123998 4.195099 6.415451 7.035298 6.346989 6.833142 2.470900 4.121759 4.975601 3.537233 3.715704 2.869431 4.113300 3.393741 3.805505 3.784396 0.989543 1.567984 0.000000 6.656975 3.293239 3.347427 4.097996 4.815185 3.590935 3.816925 3.725288 4.465075 2.773079 1.805585 3.764357 4.659984 4.293142 4.138349 6.061369 4.089351 3.976518 4.197439 2.741876 3.083063 1.765012 6.372488 6.437412 3.385184 5.659185 6.450116 5.059386 0.000000 7.288943 3.649778 4.079851 4.288134 4.888527 3.311404 3.670568 3.761381 4.069388 3.355058 2.393479 4.532867 5.375341 5.238788 5.030701 6.428607 4.980535 4.925114 5.065202 3.319050 3.513551 2.375006 6.704974 6.880953 4.203602 6.104396 6.910660 5.430102 0.965147 0.000000 6.941975 3.719415 3.103390 5.028410 5.764698 4.490981 4.623065 4.690936 5.360933 3.077572 2.234965 3.285754 4.171737 3.914331 3.637607 6.743128 4.315799 3.965376 4.502662 3.364389 3.881387 2.417868 6.988306 6.944234 3.758036 6.410564 7.201085 5.886141 0.986543 1.565906 0.000000 2.815674 3.124942 3.372838 3.964627 4.870178 4.949004 4.553416 4.179783 5.763111 2.705935 3.239215 4.000448 4.447862 4.022487 4.785301 3.131630 2.567964 2.998443 1.550570 3.893585 3.732096 4.030413 3.579625 3.167825 2.957065 2.753525 3.354967 3.063534 4.594342 5.356417 4.982767 0.000000 3.044113 3.339572 4.165754 3.354318 4.193972 4.596854 4.246479 3.650009 5.316724 3.143034 3.588684 4.874815 5.351687 4.855914 5.557103 2.429833 3.001618 3.657851 2.056520 3.898977 3.503214 4.159194 3.084052 2.880889 3.193722 1.773455 2.389232 2.178478 4.885588 5.545604 5.433263 0.985290 0.000000 3.014437 2.182580 2.610282 3.798789 4.766108 4.276287 3.834814 3.795901 5.140540 1.716019 2.307216 3.376777 3.883830 3.913165 4.584217 3.188532 2.824226 3.079991 1.949502 3.672301 3.533955 3.574415 3.500107 3.173064 2.980458 3.087126 3.868489 3.203674 3.818056 4.543771 4.203205 0.991576 1.567427 0.000000 8.562813 6.792730 8.417155 2.771654 1.789814 4.508604 5.209266 3.200924 4.417228 6.893142 6.466208 9.136840 9.944018 8.715288 8.842161 5.916441 6.476512 7.331338 6.421092 4.704950 3.859869 5.189319 6.734431 7.387830 5.686443 4.650296 4.657785 3.788038 6.314605 6.247126 7.263006 6.570551 5.832430 6.537711 0.000000 9.050100 7.352046 8.750209 3.233862 2.311052 5.226636 5.951156 3.811669 5.227646 7.338398 6.864212 9.398510 10.240565 8.701736 8.775045 6.565770 6.438604 7.300084 6.517932 4.665776 3.942115 5.261537 7.429767 8.012718 5.642244 5.127574 5.045052 4.274558 6.557182 6.541884 7.460022 6.872324 6.181603 6.905275 0.966084 0.000000 8.584907 7.182662 8.912826 3.234183 2.309357 4.993214 5.584071 3.694845 4.828946 7.345886 7.026322 9.667402 10.431157 9.266240 9.470228 5.808546 6.920757 7.829577 6.773749 5.402515 4.513704 5.931123 6.638575 7.330149 6.226719 4.569549 4.427979 3.839950 7.063906 7.034793 8.019374 6.790616 5.963458 6.848544 0.966099 1.529310 0.000000 4.248704 1.775744 4.270761 4.371508 5.116456 2.763180 1.785073 3.666150 3.211617 2.742602 3.158105 5.245610 5.554597 6.884617 7.342865 3.029918 6.003538 6.267307 5.256314 5.587097 5.079227 5.173291 2.706376 3.080045 5.733057 4.125608 5.056605 4.086806 4.614799 4.690853 5.196146 4.161640 4.008474 3.434206 6.646259 7.383544 6.880959 0.000000 3.587691 2.241815 4.599128 4.356309 5.089582 3.293721 2.370523 3.809768 3.688300 3.100074 3.664210 5.573912 5.834678 7.028520 7.586495 2.152335 5.938576 6.295438 5.090154 5.787175 5.211348 5.524721 1.721084 2.175004 5.776185 3.523807 4.404766 3.690404 5.230770 5.415798 5.834281 3.816594 3.538480 3.284146 6.603243 7.343826 6.714463 0.991377 0.000000 4.675053 2.437919 4.735910 5.280401 5.980200 3.386885 2.429468 4.522521 3.674141 3.413819 3.846042 5.675294 5.867878 7.574131 8.022028 3.717631 6.885238 7.081624 6.132059 6.479590 5.998813 6.000594 3.191996 3.535833 6.636320 5.002481 5.909596 5.008360 5.249621 5.236389 5.749129 4.993193 4.891728 4.254280 7.435400 8.210287 7.651421 0.964786 1.571143 0.000000 7.460819 4.726796 3.125692 6.644893 7.425232 6.135714 6.126724 6.365513 7.012762 3.976705 3.442007 2.778867 3.503273 3.540132 3.099444 7.919521 4.958849 4.269018 5.217340 4.708139 5.378463 3.884800 8.065379 7.840376 4.697466 7.696317 8.471659 7.306613 2.738655 3.238979 1.763574 5.766942 6.435269 5.047079 8.953538 9.097284 9.697415 6.348476 6.963515 6.784714 0.000000 6.654946 4.234709 2.280195 6.598692 7.454236 6.113788 5.959372 6.330739 7.024084 3.443732 3.132268 1.821729 2.524206 3.092798 2.896316 7.404664 4.653280 3.916517 4.771152 4.819508 5.426193 4.054697 7.490189 7.175365 4.562244 7.307078 8.093325 7.033880 2.982589 3.616595 2.137472 5.173321 5.922363 4.460360 9.082045 9.273084 9.757797 5.923411 6.467853 6.345373 0.979799 0.000000 0.965122 4.841064 5.221588 6.611326 7.414419 7.075319 6.344724 6.687230 7.683020 4.884386 5.780332 5.781844 5.666652 6.483677 7.396791 3.514442 5.646433 5.894566 4.660000 7.173230 6.891321 7.251657 3.304693 2.369856 6.223495 4.345799 4.681000 5.181889 7.473776 8.136608 7.764479 3.299509 3.442234 3.720568 8.964707 9.416669 8.908553 5.110767 4.368716 5.537200 8.255168 7.440722 0.000000 7.991330 5.078907 3.613014 7.273097 8.037117 6.431231 6.401175 6.889755 7.252250 4.454902 3.938117 3.283024 3.843686 4.439164 4.006516 8.456313 5.887906 5.212492 6.088056 5.505180 6.115798 4.621231 8.521137 8.319558 5.600670 8.374310 9.191895 7.977291 3.235576 3.503150 2.283155 6.508441 7.162387 5.720309 9.538639 9.728768 10.296815 6.586979 7.289068 6.902866 0.965240 1.545710 8.826518 0.000000 0.979226 3.534391 3.872082 5.382608 6.260740 5.856597 5.195678 5.437656 6.568068 3.437433 4.293308 4.503395 4.572411 5.183107 6.049644 2.959676 4.293625 4.529507 3.291408 5.705411 5.479625 5.731182 2.957065 2.126808 4.792935 3.511381 4.054850 4.164922 5.948736 6.640000 6.248013 1.858990 2.204120 2.184416 7.919503 8.341553 7.999955 4.162909 3.584246 4.755383 6.816272 6.051982 1.543977 7.425385 0.000000 5.532288 4.487385 2.294477 6.261389 7.153198 6.662121 6.448291 6.313537 7.626847 3.524331 3.559499 1.758272 2.409371 0.985266 1.551130 6.706491 2.993213 2.066657 3.139586 4.369178 5.003977 4.041061 6.931952 6.438417 3.407508 6.353754 6.965737 6.277866 3.946527 4.870667 3.505281 3.820867 4.713701 3.523369 8.823118 8.912838 9.370437 6.242476 6.442801 6.858369 3.037190 2.383054 6.104377 3.862429 4.783649 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0478,4.1303,-.8094;-.2618,1.1019,1.6523;-2.6568,1.0334,.7567;2.3267,-1.4882,-.3048;3.0976,-2.0885,-.4029;1.9354,-.9689,2.3649;1.7221,-.0145,2.4534;2.2235,-1.3257,.6621;2.7513,-1.0918,2.8656;-.9328,.7265,1.0419;-.9612,-.2394,1.2155;-3.5962,.9078,.4937;-4.0449,1.7495,.6392;-3.6816,-.4583,-1.8811;-4.079,-1.3099,-1.6568;2.5357,2.3806,-.1554;-1.1864,-.7102,-2.4846;-2.1798,-.6472,-2.2588;-.7602,.1614,-2.1576;-.135,-2.4712,-1.0057;.7816,-2.1623,-.8078;-.6077,-2.3866,-.1472;2.3459,3.1062,.4731;1.5866,3.5736,.0674;-.7663,-1.4599,-1.8936;2.5839,.9912,-1.3477;3.1201,.9925,-2.15;2.5835,.0619,-1.0078;-1.3681,-1.9893,1.3953;-1.0336,-2.4248,2.189;-2.3512,-1.9701,1.4754;-.1375,1.3962,-1.4563;.8392,1.2722,-1.496;-.387,1.1609,-.5259;4.4992,-3.1819,-.6112;4.3176,-3.8342,-1.3003;5.2628,-2.688,-.9375;1.1975,1.6916,2.4743;1.6495,2.2638,1.8026;1.1678,2.1955,3.2965;-4.0874,-1.6649,1.4222;-4.0567,-.7165,1.1779;.2775,4.6673,-1.5777;-4.4556,-1.6855,2.3142;-.1133,3.232,-1.1642;-3.6943,.0625,-1.0448; 0.2959811 0.2233297 0.1836059 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= 516 RedAO= T EigKep= 9.26D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 512 512 512 512 512 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.66714301086 -1147.66714301 1 1.143706197058e+03 -5.584370639329e+03 1.847801512177e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14087 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287304. 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= 133386 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.32D+01 1.28D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.98D+00 1.40D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.81D-02 1.19D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 5.23D-05 4.70D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 9.93D-08 1.86D-05. 73 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 1.26D-10 5.59D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 8.83D-14 2.53D-08. 1 vectors produced by pass 7 Test12= 3.31D-14 1.00D-09 XBig12= 1.01D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 768 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.592 -0.563 167.019 -0.481 -1.033 159.915 154.235 -0.257 155.654 -0.953 -0.589 149.878 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16724S Tue Nov 5 18:04:44 2024 -19.17040 -19.14020 -19.13678 -19.13556 -19.13328 -19.13088 -19.13057 -19.12904 -19.12846 -19.12627 -19.12610 -19.12516 -19.12353 -19.12185 -19.11693 -1.07578 -1.03402 -1.03153 -1.02880 -1.02692 -1.02296 -1.02083 -1.01694 -1.01491 -1.01369 -1.01237 -1.00593 -1.00064 -0.99719 -0.99666 -0.57072 -0.56502 -0.55775 -0.54592 -0.54528 -0.54276 -0.54125 -0.54108 -0.53757 -0.53610 -0.53506 -0.53379 -0.53285 -0.53255 -0.52631 -0.52434 -0.44691 -0.44476 -0.43600 -0.43339 -0.42599 -0.41893 -0.40976 -0.40894 -0.40435 -0.40016 -0.39416 -0.39086 -0.38577 -0.38107 -0.37103 -0.33885 -0.33636 -0.33622 -0.33545 -0.33394 -0.33128 -0.33075 -0.32887 -0.32722 -0.32659 -0.32316 -0.32224 -0.32104 -0.31943 -0.00424 0.01729 0.02779 0.03560 0.05029 0.05585 0.06062 0.06506 0.07179 0.08778 0.08877 0.10383 0.10598 0.11009 0.11282 0.11620 0.11957 0.12201 0.12385 0.13636 0.13733 0.14373 0.14827 0.14879 0.15136 0.15503 0.15838 0.16386 0.17057 0.17363 0.17693 0.17848 0.18344 0.18704 0.19239 0.19568 0.19902 0.20290 0.20458 0.20699 0.21444 0.22102 0.22392 0.22515 0.23028 0.23254 0.23624 0.24369 0.24999 0.25455 0.25674 0.25746 0.26052 0.26527 0.27126 0.27194 0.27471 0.27944 0.28077 0.28305 0.28658 0.28879 0.29143 0.29616 0.29810 0.30078 0.30405 0.30710 0.31165 0.31591 0.32137 0.32406 0.33306 0.35348 0.35564 0.35815 0.37307 0.37657 0.38466 0.39723 0.41675 0.41795 0.43321 0.45280 0.45613 0.45925 0.47844 0.48451 0.49031 0.49955 0.50492 0.51070 0.51566 0.52426 0.52850 0.53049 0.54194 0.54672 0.55362 0.55860 0.56424 0.56759 0.58090 0.58222 0.59290 0.59796 0.61170 0.61801 0.62493 0.62783 0.63624 0.64257 0.65433 0.66230 0.67474 0.67964 0.68609 0.69564 0.70322 0.72120 0.73327 0.75414 0.92317 0.93249 0.93744 0.94172 0.95007 0.95770 0.96553 0.97173 0.98787 0.99012 0.99741 1.00120 1.01304 1.02294 1.02581 1.02903 1.03526 1.03942 1.04387 1.05112 1.05947 1.06397 1.06711 1.07150 1.07659 1.07918 1.08519 1.08934 1.09456 1.09828 1.10322 1.10854 1.11407 1.12465 1.12749 1.13452 1.13863 1.14402 1.15042 1.16097 1.16576 1.17148 1.18314 1.19865 1.20897 1.22376 1.23032 1.24325 1.26028 1.26417 1.27185 1.28833 1.29256 1.29565 1.30190 1.30924 1.31280 1.33030 1.33153 1.33937 1.34277 1.34568 1.34745 1.35194 1.35607 1.36601 1.37731 1.38305 1.38872 1.39031 1.40054 1.40966 1.42047 1.43187 1.43496 1.44375 1.45522 1.46340 1.46351 1.48527 1.49154 1.51520 1.52448 1.53112 1.55376 1.56078 1.56860 1.57506 1.58038 1.58816 1.59525 1.60615 1.61468 1.62227 1.63101 1.63920 1.64384 1.65144 1.65354 1.66109 1.67147 1.67872 1.68422 1.69525 1.70565 1.70782 1.72290 1.72490 1.73759 1.74815 1.75717 1.77029 1.78982 1.80145 1.80416 1.82328 1.83698 1.85480 1.86311 1.87643 1.91560 1.97031 2.02421 2.02951 2.03089 2.04138 2.04297 2.05052 2.06210 2.06569 2.08766 2.19286 2.20374 2.22328 2.22582 2.23956 2.24610 2.27936 2.28567 2.30653 2.32035 2.32554 2.35041 2.35726 2.37466 2.38363 2.41353 2.41668 2.43279 2.46069 2.46555 2.49186 2.53995 2.55151 2.56389 2.57014 2.57687 2.58072 2.59751 2.60164 2.61233 2.62499 2.63239 2.68265 2.69774 2.70220 2.71490 2.72218 2.73369 2.74911 2.76120 2.77136 2.77678 2.78764 2.80261 2.80523 2.82354 2.84377 2.85390 2.86392 2.87919 2.90962 2.91471 2.95461 3.07272 3.07733 3.08171 3.08387 3.09070 3.09275 3.09765 3.10479 3.10888 3.11329 3.12017 3.12181 3.12602 3.13110 3.13328 3.14401 3.14445 3.15125 3.15776 3.16458 3.16472 3.16759 3.17243 3.17737 3.18691 3.18854 3.19896 3.22637 3.28140 3.28948 3.29494 3.29791 3.30359 3.30860 3.31401 3.31808 3.32228 3.32794 3.33308 3.33523 3.34377 3.35588 3.36149 3.37457 3.50643 3.66696 3.67595 3.68598 3.69012 3.70600 3.71538 3.72029 3.72709 3.74272 3.74609 3.75197 3.76535 3.77062 3.78276 3.86793 3.87716 3.90108 3.91214 3.91704 3.91889 3.92519 3.93455 3.93523 3.94421 3.94760 3.96190 3.96935 3.97039 3.98681 4.00575 4.96873 4.97546 4.99860 5.00350 5.00736 5.02152 5.02564 5.03027 5.03831 5.04743 5.05321 5.10210 5.12895 5.14416 5.24337 5.37165 5.37697 5.38114 5.39078 5.42944 5.43671 5.44885 5.45615 5.46550 5.47752 5.48787 5.50509 5.53276 5.53815 5.59045 5.62421 5.64244 5.66700 5.67236 5.67277 5.67723 5.69202 5.69395 5.70922 5.71375 5.72564 5.74427 5.75954 5.77234 5.77575 49.85766 49.86462 49.87379 49.88530 49.89550 49.90253 49.90573 49.92285 49.93314 49.93727 49.94515 49.95743 49.96313 49.97462 49.99480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.721977 0.456187 0.383247 -0.871694 0.491824 -0.746583 0.413810 0.423230 0.334204 -0.787750 0.374753 -0.734262 0.364071 -0.707132 0.319332 0.371678 -0.663317 0.512082 0.476667 -0.721616 0.391782 0.382497 -0.728204 0.374117 0.468903 -0.785770 0.349794 0.424232 -0.754850 0.333310 0.442027 -0.816181 0.444761 0.418901 -0.647974 0.324525 0.324897 -0.781610 0.416428 0.352031 -0.721166 0.390060 0.323508 0.325197 0.377562 0.404474 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.020907 0.043360 0.001431 0.043190 0.013055 0.016674 0.794334 0.052663 0.017590 -0.011745 0.020488 0.047481 0.001447 -0.013152 -0.005910 1.00000 8.50562414e-01 -8.45197176e-01 8.94767659e-01 1.67591776e+02 -5.62725200e-01 1.67018740e+02 -4.81183164e-01 -1.03316085e+00 1.59915488e+02 -4.3244 0.0007 0.0008 0.0010 1.6787 10.7815 21.4122 26.2529 33.2918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8333 25.6804 32.9662 38.9405 41.7936 47.7042 50.9970 52.7024 54.6209 58.8609 63.5031 64.8845 72.4053 80.7760 82.2432 87.9751 94.1281 114.4756 152.5361 153.7086 168.1915 172.8364 180.9345 183.5710 187.2835 189.0966 200.2208 204.6722 219.7893 222.7436 238.4155 242.5286 246.3252 253.0742 254.0121 258.3375 264.5620 265.6709 271.9482 275.4203 277.7567 283.9991 293.0439 295.2528 297.6503 303.5338 305.6607 307.6690 338.9318 354.4977 365.8840 397.8426 399.1105 458.4677 465.3714 486.6222 495.1795 505.0836 508.5791 589.6634 605.4902 622.6019 634.8915 640.0966 666.0294 686.5176 695.0075 696.6079 704.7172 727.7204 736.9835 745.6919 755.6131 765.5214 779.6682 810.6995 813.8278 819.0449 857.8390 867.5942 884.0466 975.9120 992.1571 1058.5172 1381.7876 1594.9984 1597.8819 1600.8507 1609.3788 1611.6926 1615.4183 1617.1559 1623.7747 1633.0290 1637.2505 1641.1001 1659.9381 1663.9367 1676.4733 1743.4653 1755.2075 2295.2807 2620.7973 2797.7692 3240.8924 3263.6897 3273.1695 3330.7250 3342.2507 3377.6096 3395.4161 3405.4756 3413.2236 3434.8786 3457.5033 3468.4423 3482.0971 3492.0060 3496.4384 3518.9066 3532.4201 3548.6997 3778.4363 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF280/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 14H2OH3O CONF280 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1445.2262470848 46 46 46 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) -0.0478156565 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.914968 0.000000 4.399842 2.557879 0.000000 6.084042 4.152013 5.685161 0.000000 6.938275 5.068307 6.648609 0.981927 0.000000 6.296141 3.102250 5.261585 2.747764 3.203888 0.000000 5.534247 2.413268 4.811595 3.185119 3.788382 0.981995 0.000000 6.055263 3.612470 5.421384 0.985933 1.574894 1.763433 2.275757 0.000000 6.934231 3.919535 6.181501 3.223146 3.434580 0.965066 1.545844 2.277798 0.000000 3.996860 0.981714 1.774139 4.164537 5.124059 3.584947 3.096770 3.783909 4.494948 0.000000 4.920641 1.574448 2.169214 3.831681 4.744744 3.200611 2.963609 3.410088 4.151124 0.981771 0.000000 5.035983 3.535206 0.983506 6.438898 7.388382 6.133672 5.742343 6.235795 7.064971 2.725172 2.963097 0.000000 4.951429 3.969531 1.566307 7.209111 8.175016 6.792042 6.297660 6.982078 7.695255 3.300507 3.714386 0.964847 0.000000 6.009372 5.158868 3.198988 6.296467 7.127402 7.059780 6.941509 6.487718 8.019611 4.183701 4.127670 2.741108 3.370248 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0.2959811 0.2233297 0.1836059 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= 516 RedAO= T EigKep= 9.26D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 517 512 517 517 517 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.66714301084 -1147.66714301 1 1.143706183263e+03 -5.584370635229e+03 1.847801521871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT186.800S Tue Nov 5 18:05:09 2024 -19.17040 -19.14020 -19.13678 -19.13556 -19.13328 -19.13088 -19.13057 -19.12904 -19.12846 -19.12627 -19.12610 -19.12516 -19.12353 -19.12185 -19.11693 -1.07578 -1.03402 -1.03153 -1.02880 -1.02692 -1.02296 -1.02083 -1.01694 -1.01491 -1.01369 -1.01237 -1.00593 -1.00064 -0.99719 -0.99666 -0.57072 -0.56502 -0.55775 -0.54592 -0.54528 -0.54276 -0.54125 -0.54108 -0.53757 -0.53610 -0.53506 -0.53379 -0.53285 -0.53255 -0.52631 -0.52434 -0.44691 -0.44476 -0.43600 -0.43339 -0.42599 -0.41893 -0.40976 -0.40894 -0.40435 -0.40016 -0.39416 -0.39086 -0.38577 -0.38107 -0.37103 -0.33885 -0.33636 -0.33622 -0.33545 -0.33394 -0.33128 -0.33075 -0.32887 -0.32722 -0.32659 -0.32316 -0.32224 -0.32104 -0.31943 -0.00424 0.01729 0.02779 0.03560 0.05029 0.05585 0.06062 0.06506 0.07179 0.08778 0.08877 0.10383 0.10598 0.11009 0.11282 0.11620 0.11957 0.12201 0.12385 0.13636 0.13733 0.14373 0.14827 0.14879 0.15136 0.15503 0.15838 0.16386 0.17057 0.17363 0.17693 0.17848 0.18344 0.18704 0.19239 0.19568 0.19902 0.20290 0.20458 0.20699 0.21444 0.22102 0.22392 0.22515 0.23028 0.23254 0.23624 0.24369 0.24999 0.25455 0.25674 0.25746 0.26052 0.26527 0.27126 0.27194 0.27471 0.27944 0.28077 0.28305 0.28658 0.28879 0.29143 0.29616 0.29810 0.30078 0.30405 0.30710 0.31165 0.31591 0.32137 0.32406 0.33306 0.35348 0.35564 0.35815 0.37307 0.37657 0.38466 0.39723 0.41675 0.41795 0.43321 0.45280 0.45613 0.45925 0.47844 0.48451 0.49031 0.49955 0.50492 0.51070 0.51566 0.52426 0.52850 0.53049 0.54194 0.54672 0.55362 0.55860 0.56424 0.56759 0.58090 0.58222 0.59290 0.59796 0.61170 0.61801 0.62493 0.62783 0.63624 0.64257 0.65433 0.66230 0.67474 0.67964 0.68609 0.69564 0.70322 0.72120 0.73327 0.75414 0.92317 0.93249 0.93744 0.94172 0.95007 0.95770 0.96553 0.97173 0.98787 0.99012 0.99741 1.00120 1.01304 1.02294 1.02581 1.02903 1.03526 1.03942 1.04387 1.05112 1.05947 1.06397 1.06711 1.07150 1.07659 1.07918 1.08519 1.08934 1.09456 1.09828 1.10322 1.10854 1.11407 1.12465 1.12749 1.13452 1.13863 1.14402 1.15042 1.16097 1.16576 1.17148 1.18314 1.19865 1.20897 1.22376 1.23032 1.24325 1.26028 1.26417 1.27185 1.28833 1.29256 1.29565 1.30190 1.30924 1.31280 1.33030 1.33153 1.33937 1.34277 1.34568 1.34745 1.35194 1.35607 1.36601 1.37731 1.38305 1.38872 1.39031 1.40054 1.40966 1.42047 1.43187 1.43496 1.44375 1.45522 1.46340 1.46351 1.48527 1.49154 1.51520 1.52448 1.53112 1.55376 1.56078 1.56860 1.57506 1.58038 1.58816 1.59525 1.60615 1.61468 1.62227 1.63101 1.63920 1.64384 1.65144 1.65354 1.66109 1.67147 1.67872 1.68422 1.69525 1.70565 1.70782 1.72290 1.72490 1.73759 1.74815 1.75717 1.77029 1.78982 1.80145 1.80416 1.82328 1.83698 1.85480 1.86311 1.87643 1.91560 1.97031 2.02421 2.02951 2.03089 2.04138 2.04297 2.05052 2.06210 2.06569 2.08766 2.19286 2.20374 2.22328 2.22582 2.23956 2.24610 2.27936 2.28567 2.30653 2.32035 2.32554 2.35041 2.35726 2.37466 2.38363 2.41353 2.41668 2.43279 2.46069 2.46555 2.49186 2.53995 2.55151 2.56389 2.57014 2.57687 2.58072 2.59751 2.60164 2.61233 2.62499 2.63239 2.68265 2.69774 2.70220 2.71490 2.72218 2.73369 2.74911 2.76120 2.77136 2.77678 2.78764 2.80261 2.80523 2.82354 2.84377 2.85390 2.86392 2.87919 2.90962 2.91471 2.95461 3.07272 3.07733 3.08171 3.08387 3.09070 3.09275 3.09765 3.10479 3.10888 3.11329 3.12017 3.12181 3.12602 3.13110 3.13328 3.14401 3.14445 3.15125 3.15776 3.16458 3.16472 3.16759 3.17243 3.17737 3.18691 3.18854 3.19896 3.22637 3.28140 3.28948 3.29494 3.29791 3.30359 3.30860 3.31401 3.31808 3.32228 3.32794 3.33308 3.33523 3.34377 3.35588 3.36149 3.37457 3.50643 3.66696 3.67595 3.68598 3.69012 3.70600 3.71538 3.72029 3.72709 3.74272 3.74609 3.75197 3.76535 3.77062 3.78276 3.86793 3.87716 3.90108 3.91214 3.91704 3.91889 3.92519 3.93455 3.93523 3.94421 3.94760 3.96190 3.96935 3.97039 3.98681 4.00575 4.96873 4.97546 4.99860 5.00350 5.00736 5.02152 5.02564 5.03027 5.03831 5.04743 5.05321 5.10210 5.12895 5.14416 5.24337 5.37165 5.37697 5.38114 5.39078 5.42944 5.43671 5.44885 5.45615 5.46550 5.47752 5.48787 5.50509 5.53276 5.53815 5.59045 5.62421 5.64244 5.66700 5.67236 5.67277 5.67723 5.69202 5.69395 5.70922 5.71375 5.72564 5.74427 5.75954 5.77234 5.77575 49.85766 49.86462 49.87379 49.88530 49.89550 49.90253 49.90573 49.92285 49.93314 49.93727 49.94515 49.95743 49.96313 49.97462 49.99480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.721976 0.456187 0.383247 -0.871694 0.491824 -0.746583 0.413810 0.423230 0.334204 -0.787750 0.374753 -0.734262 0.364071 -0.707132 0.319332 0.371678 -0.663317 0.512081 0.476667 -0.721616 0.391782 0.382497 -0.728204 0.374116 0.468903 -0.785770 0.349794 0.424232 -0.754850 0.333310 0.442027 -0.816182 0.444761 0.418901 -0.647974 0.324525 0.324897 -0.781610 0.416428 0.352031 -0.721166 0.390060 0.323508 0.325197 0.377562 0.404474 1.00000 2.1619 -2.1483 2.2743 3.8028 -40.7774 -92.2429 -69.1730 -16.3359 -28.3961 -2.5167 26.6204 -24.8451 -1.7752 -16.3359 -28.3961 -2.5167 74.0121 -24.3154 83.7047 14.7342 -92.3953 -7.7923 45.4760 10.9848 -36.4867 28.6777 -2508.6300 -2464.5840 -1209.7895 -523.1959 -592.4413 -218.8048 -102.2054 -130.5755 -12.1533 -866.9639 -543.3749 -421.0079 157.0421 -211.0573 47.0477 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF280 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.667143 RMSD=1.415e-09 Dipole=1.1079909,-0.7043305,0.7174244 Quadrupole=12.1159205,9.3611575,-21.477078,22.8647729,9.6640734,-0.0826908 PG=C01 [X(H31O15)] 0 -3.0003731858 2.5914204437 1.3973773215 0 -1.1491388191 -0.8581117996 1.4225827698 0 -2.5754285443 -1.2747821943 -0.6594417987 0 2.6683511485 0.5394988156 0.5783856719 0 3.6316619457 0.6696681838 0.7171991571 0 1.7759411618 -1.4112944437 2.2954233108 0 0.9101203513 -1.1176608415 2.6538206538 0 2.3894189167 -0.1621467336 1.2123847645 0 2.3537833461 -1.4874138383 3.0646160194 0 -1.2473801356 -0.8721898817 0.4458986193 0 -0.5546544399 -1.4773727547 0.1027382098 0 -3.0686689073 -1.5522590686 -1.4638073667 0 -4.0082041343 -1.4601582855 -1.264508742 0 -1.8764657226 -0.4408342286 -3.6676814652 0 -1.5149039973 -1.1937488438 -4.1533903779 0 -0.122318012 2.3649208121 2.556658631 0 -0.0053217719 1.0043851263 -2.6363145799 0 -0.7208391075 0.4221914558 -3.0731857289 0 -0.4140641894 1.361489871 -1.7681734954 0 1.869211439 -0.4907729404 -1.8335750482 0 2.2156150455 -0.0865659594 -1.0020816852 0 1.4181669687 -1.3114176217 -1.532111961 0 -0.8503509215 2.150239047 3.1742347448 0 -1.6595156107 2.3439631055 2.6572614531 0 0.7783688878 0.3849074048 -2.3364401423 0 1.06534266 2.6277314529 1.1874059896 0 1.4877828847 3.4748312853 1.0001568012 0 1.733396112 1.926275555 0.9852699508 0 0.4812275573 -2.6293396499 -0.8246557447 0 0.9538030067 -3.2905872634 -0.3041429332 0 -0.1811873873 -3.1173905828 -1.3689717603 0 -1.0027956535 1.6952100801 -0.3730771088 0 -0.2693579193 2.0996938828 0.1458242946 0 -1.0740447692 0.7665225946 -0.0329506337 0 5.3874073174 0.9282021205 0.9494744186 0 5.8238034614 1.0588946957 0.0975380338 0 5.5431559081 1.7502829303 1.4324573111 0 -0.7182270117 -0.5523229856 3.1178921934 0 -0.7925405373 0.430784757 3.2218379952 0 -1.1928996791 -0.948693459 3.8584251048 0 -1.5373432036 -3.7021032021 -2.3328944933 0 -2.2088965436 -3.0507178729 -2.0418297618 0 -3.1841095366 3.5323577932 1.2862952689 0 -1.8440402811 -4.5519636484 -1.993243258 0 -2.396225879 2.3603506211 0.6621922019 0 -2.354054907 -0.8322648739 -2.8999319991 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0004,2.5914,1.3974;-1.1491,-.8581,1.4226;-2.5754,-1.2748,-.6594;2.6684,.5395,.5784;3.6317,.6697,.7172;1.7759,-1.4113,2.2954;.9101,-1.1177,2.6538;2.3894,-.1621,1.2124;2.3538,-1.4874,3.0646;-1.2474,-.8722,.4459;-.5547,-1.4774,.1027;-3.0687,-1.5523,-1.4638;-4.0082,-1.4602,-1.2645;-1.8765,-.4408,-3.6677;-1.5149,-1.1937,-4.1534;-.1223,2.3649,2.5567;-.0053,1.0044,-2.6363;-.7208,.4222,-3.0732;-.4141,1.3615,-1.7682;1.8692,-.4908,-1.8336;2.2156,-.0866,-1.0021;1.4182,-1.3114,-1.5321;-.8504,2.1502,3.1742;-1.6595,2.344,2.6573;.7784,.3849,-2.3364;1.0653,2.6277,1.1874;1.4878,3.4748,1.0002;1.7334,1.9263,.9853;.4812,-2.6293,-.8247;.9538,-3.2906,-.3041;-.1812,-3.1174,-1.369;-1.0028,1.6952,-.3731;-.2694,2.0997,.1458;-1.074,.7665,-.033;5.3874,.9282,.9495;5.8238,1.0589,.0975;5.5432,1.7503,1.4325;-.7182,-.5523,3.1179;-.7925,.4308,3.2218;-1.1929,-.9487,3.8584;-1.5373,-3.7021,-2.3329;-2.2089,-3.0507,-2.0418;-3.1841,3.5324,1.2863;-1.844,-4.552,-1.9932;-2.3962,2.3604,.6622;-2.3541,-.8323,-2.8999; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF280/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 14H2OH3O CONF280 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1445.2262470848 46 46 46 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) -0.0478156565 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.914968 0.000000 4.399842 2.557879 0.000000 6.084042 4.152013 5.685161 0.000000 6.938275 5.068307 6.648609 0.981927 0.000000 6.296141 3.102250 5.261585 2.747764 3.203888 0.000000 5.534247 2.413268 4.811595 3.185119 3.788382 0.981995 0.000000 6.055263 3.612470 5.421384 0.985933 1.574894 1.763433 2.275757 0.000000 6.934231 3.919535 6.181501 3.223146 3.434580 0.965066 1.545844 2.277798 0.000000 3.996860 0.981714 1.774139 4.164537 5.124059 3.584947 3.096770 3.783909 4.494948 0.000000 4.920641 1.574448 2.169214 3.831681 4.744744 3.200611 2.963609 3.410088 4.151124 0.981771 0.000000 5.035983 3.535206 0.983506 6.438898 7.388382 6.133672 5.742343 6.235795 7.064971 2.725172 2.963097 0.000000 4.951429 3.969531 1.566307 7.209111 8.175016 6.792042 6.297660 6.982078 7.695255 3.300507 3.714386 0.964847 0.000000 6.009372 5.158868 3.198988 6.296467 7.127402 7.059780 6.941509 6.487718 8.019611 4.183701 4.127670 2.741108 3.370248 0.000000 6.880781 5.598028 3.652253 6.549311 7.326807 7.243217 7.226663 6.715615 8.194669 4.618271 4.372317 3.126751 3.825331 0.966189 0.000000 3.111019 3.567692 5.441369 3.877314 4.511082 4.234552 3.633696 3.808145 4.607557 4.024917 4.579504 6.339513 6.658278 7.049234 7.721929 0.000000 5.268746 4.609974 3.963342 4.207011 4.958401 5.773252 5.772923 4.680605 6.653950 3.816318 3.736750 4.158762 4.896825 2.579449 3.067923 5.369517 0.000000 5.466970 4.694098 3.485022 4.983407 5.776896 6.198189 6.150592 5.327407 7.125483 3.786373 3.704383 3.464226 4.197776 1.560036 2.099677 5.985614 1.020672 0.000000 4.268774 3.955742 3.584789 3.960214 4.798291 5.384912 5.239626 4.366316 6.255644 3.253591 3.402825 3.953416 4.597088 2.999187 3.664745 4.449288 1.023847 1.636902 0.000000 6.606953 4.455103 4.663484 2.741831 3.310484 4.231393 4.631367 3.107488 5.021990 3.880029 3.255428 5.064202 5.983942 4.170916 4.162686 5.603153 2.528589 3.013055 2.940834 0.000000 6.335262 4.218513 4.948066 1.759206 2.352234 3.580748 4.016602 2.222562 4.303428 3.834865 3.290800 5.503190 6.378993 4.896535 5.007332 4.913283 2.965375 3.629197 3.098221 0.987299 0.000000 6.583126 3.940402 4.087995 3.072955 3.726079 3.845517 4.221100 3.129923 4.694280 3.348222 2.567548 4.493814 5.435001 4.021589 3.935461 5.710219 2.934029 3.155258 3.249189 0.983757 1.554708 0.000000 2.823908 3.493957 5.422521 4.659848 5.321424 4.511567 3.748234 4.437577 4.848815 4.091030 4.762467 6.335682 6.535247 7.387719 8.081954 0.978530 5.982436 6.483300 5.023930 6.280854 5.643143 6.267291 0.000000 1.856460 3.469611 4.993469 5.129157 5.879087 5.102475 4.311135 4.976156 5.563448 3.924745 4.727464 5.843755 5.947097 6.914265 7.676021 1.540629 5.705504 6.116563 4.701157 6.376147 5.857892 6.354903 0.979560 0.000000 5.752303 4.403480 4.100591 3.477376 4.188924 5.067115 5.213231 3.935595 5.929496 3.664064 3.345838 4.394747 5.240667 3.082564 3.324540 5.354821 1.043000 1.670871 1.642722 1.486481 2.017046 1.983382 6.011378 5.892218 0.000000 4.071296 4.136465 5.647626 2.702084 3.262070 4.248103 4.025224 3.088239 4.703022 4.260043 4.544532 6.449132 6.961581 6.453077 7.055883 1.831519 4.289804 5.119326 3.539416 4.415609 3.672110 4.799704 2.800959 3.108995 4.186897 0.000000 4.591486 5.089813 6.467054 3.191835 3.541924 5.063099 4.915209 3.753078 5.443880 5.165744 5.431504 7.218311 7.725847 6.959836 7.574353 2.499405 4.642886 5.548760 3.968235 4.888920 4.149970 5.415294 3.456592 3.732338 4.602584 0.964933 0.000000 4.798002 4.031509 5.614073 1.721292 2.292234 3.585761 3.567547 2.200785 4.044977 4.123998 4.195099 6.415451 7.035298 6.346989 6.833142 2.470900 4.121759 4.975601 3.537233 3.715704 2.869431 4.113300 3.393741 3.805505 3.784396 0.989543 1.567984 0.000000 6.656975 3.293239 3.347427 4.097996 4.815185 3.590935 3.816925 3.725288 4.465075 2.773079 1.805585 3.764357 4.659984 4.293142 4.138349 6.061369 4.089351 3.976518 4.197439 2.741876 3.083063 1.765012 6.372488 6.437412 3.385184 5.659185 6.450116 5.059386 0.000000 7.288943 3.649778 4.079851 4.288134 4.888527 3.311404 3.670568 3.761381 4.069388 3.355058 2.393479 4.532867 5.375341 5.238788 5.030701 6.428607 4.980535 4.925114 5.065202 3.319050 3.513551 2.375006 6.704974 6.880953 4.203602 6.104396 6.910660 5.430102 0.965147 0.000000 6.941975 3.719415 3.103390 5.028410 5.764698 4.490981 4.623065 4.690936 5.360933 3.077572 2.234965 3.285754 4.171737 3.914331 3.637607 6.743128 4.315799 3.965376 4.502662 3.364389 3.881387 2.417868 6.988306 6.944234 3.758036 6.410564 7.201085 5.886141 0.986543 1.565906 0.000000 2.815674 3.124942 3.372838 3.964627 4.870178 4.949004 4.553416 4.179783 5.763111 2.705935 3.239215 4.000448 4.447862 4.022487 4.785301 3.131630 2.567964 2.998443 1.550570 3.893585 3.732096 4.030413 3.579625 3.167825 2.957065 2.753525 3.354967 3.063534 4.594342 5.356417 4.982767 0.000000 3.044113 3.339572 4.165754 3.354318 4.193972 4.596854 4.246479 3.650009 5.316724 3.143034 3.588684 4.874815 5.351687 4.855914 5.557103 2.429833 3.001618 3.657851 2.056520 3.898977 3.503214 4.159194 3.084052 2.880889 3.193722 1.773455 2.389232 2.178478 4.885588 5.545604 5.433263 0.985290 0.000000 3.014437 2.182580 2.610282 3.798789 4.766108 4.276287 3.834814 3.795901 5.140540 1.716019 2.307216 3.376777 3.883830 3.913165 4.584217 3.188532 2.824226 3.079991 1.949502 3.672301 3.533955 3.574415 3.500107 3.173064 2.980458 3.087126 3.868489 3.203674 3.818056 4.543771 4.203205 0.991576 1.567427 0.000000 8.562813 6.792730 8.417155 2.771654 1.789814 4.508604 5.209266 3.200924 4.417228 6.893142 6.466208 9.136840 9.944018 8.715288 8.842161 5.916441 6.476512 7.331338 6.421092 4.704950 3.859869 5.189319 6.734431 7.387830 5.686443 4.650296 4.657785 3.788038 6.314605 6.247126 7.263006 6.570551 5.832430 6.537711 0.000000 9.050100 7.352046 8.750209 3.233862 2.311052 5.226636 5.951156 3.811669 5.227646 7.338398 6.864212 9.398510 10.240565 8.701736 8.775045 6.565770 6.438604 7.300084 6.517932 4.665776 3.942115 5.261537 7.429767 8.012718 5.642244 5.127574 5.045052 4.274558 6.557182 6.541884 7.460022 6.872324 6.181603 6.905275 0.966084 0.000000 8.584907 7.182662 8.912826 3.234183 2.309357 4.993214 5.584071 3.694845 4.828946 7.345886 7.026322 9.667402 10.431157 9.266240 9.470228 5.808546 6.920757 7.829577 6.773749 5.402515 4.513704 5.931123 6.638575 7.330149 6.226719 4.569549 4.427979 3.839950 7.063906 7.034793 8.019374 6.790616 5.963458 6.848544 0.966099 1.529310 0.000000 4.248704 1.775744 4.270761 4.371508 5.116456 2.763180 1.785073 3.666150 3.211617 2.742602 3.158105 5.245610 5.554597 6.884617 7.342865 3.029918 6.003538 6.267307 5.256314 5.587097 5.079227 5.173291 2.706376 3.080045 5.733057 4.125608 5.056605 4.086806 4.614799 4.690853 5.196146 4.161640 4.008474 3.434206 6.646259 7.383544 6.880959 0.000000 3.587691 2.241815 4.599128 4.356309 5.089582 3.293721 2.370523 3.809768 3.688300 3.100074 3.664210 5.573912 5.834678 7.028520 7.586495 2.152335 5.938576 6.295438 5.090154 5.787175 5.211348 5.524721 1.721084 2.175004 5.776185 3.523807 4.404766 3.690404 5.230770 5.415798 5.834281 3.816594 3.538480 3.284146 6.603243 7.343826 6.714463 0.991377 0.000000 4.675053 2.437919 4.735910 5.280401 5.980200 3.386885 2.429468 4.522521 3.674141 3.413819 3.846042 5.675294 5.867878 7.574131 8.022028 3.717631 6.885238 7.081624 6.132059 6.479590 5.998813 6.000594 3.191996 3.535833 6.636320 5.002481 5.909596 5.008360 5.249621 5.236389 5.749129 4.993193 4.891728 4.254280 7.435400 8.210287 7.651421 0.964786 1.571143 0.000000 7.460819 4.726796 3.125692 6.644893 7.425232 6.135714 6.126724 6.365513 7.012762 3.976705 3.442007 2.778867 3.503273 3.540132 3.099444 7.919521 4.958849 4.269018 5.217340 4.708139 5.378463 3.884800 8.065379 7.840376 4.697466 7.696317 8.471659 7.306613 2.738655 3.238979 1.763574 5.766942 6.435269 5.047079 8.953538 9.097284 9.697415 6.348476 6.963515 6.784714 0.000000 6.654946 4.234709 2.280195 6.598692 7.454236 6.113788 5.959372 6.330739 7.024084 3.443732 3.132268 1.821729 2.524206 3.092798 2.896316 7.404664 4.653280 3.916517 4.771152 4.819508 5.426193 4.054697 7.490189 7.175365 4.562244 7.307078 8.093325 7.033880 2.982589 3.616595 2.137472 5.173321 5.922363 4.460360 9.082045 9.273084 9.757797 5.923411 6.467853 6.345373 0.979799 0.000000 0.965122 4.841064 5.221588 6.611326 7.414419 7.075319 6.344724 6.687230 7.683020 4.884386 5.780332 5.781844 5.666652 6.483677 7.396791 3.514442 5.646433 5.894566 4.660000 7.173230 6.891321 7.251657 3.304693 2.369856 6.223495 4.345799 4.681000 5.181889 7.473776 8.136608 7.764479 3.299509 3.442234 3.720568 8.964707 9.416669 8.908553 5.110767 4.368716 5.537200 8.255168 7.440722 0.000000 7.991330 5.078907 3.613014 7.273097 8.037117 6.431231 6.401175 6.889755 7.252250 4.454902 3.938117 3.283024 3.843686 4.439164 4.006516 8.456313 5.887906 5.212492 6.088056 5.505180 6.115798 4.621231 8.521137 8.319558 5.600670 8.374310 9.191895 7.977291 3.235576 3.503150 2.283155 6.508441 7.162387 5.720309 9.538639 9.728768 10.296815 6.586979 7.289068 6.902866 0.965240 1.545710 8.826518 0.000000 0.979226 3.534391 3.872082 5.382608 6.260740 5.856597 5.195678 5.437656 6.568068 3.437433 4.293308 4.503395 4.572411 5.183107 6.049644 2.959676 4.293625 4.529507 3.291408 5.705411 5.479625 5.731182 2.957065 2.126808 4.792935 3.511381 4.054850 4.164922 5.948736 6.640000 6.248013 1.858990 2.204120 2.184416 7.919503 8.341553 7.999955 4.162909 3.584246 4.755383 6.816272 6.051982 1.543977 7.425385 0.000000 5.532288 4.487385 2.294477 6.261389 7.153198 6.662121 6.448291 6.313537 7.626847 3.524331 3.559499 1.758272 2.409371 0.985266 1.551130 6.706491 2.993213 2.066657 3.139586 4.369178 5.003977 4.041061 6.931952 6.438417 3.407508 6.353754 6.965737 6.277866 3.946527 4.870667 3.505281 3.820867 4.713701 3.523369 8.823118 8.912838 9.370437 6.242476 6.442801 6.858369 3.037190 2.383054 6.104377 3.862429 4.783649 0.000000 H31O15(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0478,4.1303,-.8094;-.2618,1.1019,1.6523;-2.6568,1.0334,.7567;2.3267,-1.4882,-.3048;3.0976,-2.0885,-.4029;1.9354,-.9689,2.3649;1.7221,-.0145,2.4534;2.2235,-1.3257,.6621;2.7513,-1.0918,2.8656;-.9328,.7265,1.0419;-.9612,-.2394,1.2155;-3.5962,.9078,.4937;-4.0449,1.7495,.6392;-3.6816,-.4583,-1.8811;-4.079,-1.3099,-1.6568;2.5357,2.3806,-.1554;-1.1864,-.7102,-2.4846;-2.1798,-.6472,-2.2588;-.7602,.1614,-2.1576;-.135,-2.4712,-1.0057;.7816,-2.1623,-.8078;-.6077,-2.3866,-.1472;2.3459,3.1062,.4731;1.5866,3.5736,.0674;-.7663,-1.4599,-1.8936;2.5839,.9912,-1.3477;3.1201,.9925,-2.15;2.5835,.0619,-1.0078;-1.3681,-1.9893,1.3953;-1.0336,-2.4248,2.189;-2.3512,-1.9701,1.4754;-.1375,1.3962,-1.4563;.8392,1.2722,-1.496;-.387,1.1609,-.5259;4.4992,-3.1819,-.6112;4.3176,-3.8342,-1.3003;5.2628,-2.688,-.9375;1.1975,1.6916,2.4743;1.6495,2.2638,1.8026;1.1678,2.1955,3.2965;-4.0874,-1.6649,1.4222;-4.0567,-.7165,1.1779;.2775,4.6673,-1.5777;-4.4556,-1.6855,2.3142;-.1133,3.232,-1.1642;-3.6943,.0625,-1.0448; 0.2959811 0.2233297 0.1836059 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= 516 RedAO= T EigKep= 9.26D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 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= 517 512 517 517 517 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.66714301084 -1147.66714301 1 1.143706183263e+03 -5.584370635229e+03 1.847801521871e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT13066.900S Tue Nov 5 18:36:17 2024 -19.17040 -19.14020 -19.13678 -19.13556 -19.13328 -19.13088 -19.13057 -19.12904 -19.12846 -19.12627 -19.12610 -19.12516 -19.12353 -19.12185 -19.11693 -1.07578 -1.03402 -1.03153 -1.02880 -1.02692 -1.02296 -1.02083 -1.01694 -1.01491 -1.01369 -1.01237 -1.00593 -1.00064 -0.99719 -0.99666 -0.57072 -0.56502 -0.55775 -0.54592 -0.54528 -0.54276 -0.54125 -0.54108 -0.53757 -0.53610 -0.53506 -0.53379 -0.53285 -0.53255 -0.52631 -0.52434 -0.44691 -0.44476 -0.43600 -0.43339 -0.42599 -0.41893 -0.40976 -0.40894 -0.40435 -0.40016 -0.39416 -0.39086 -0.38577 -0.38107 -0.37103 -0.33885 -0.33636 -0.33622 -0.33545 -0.33394 -0.33128 -0.33075 -0.32887 -0.32722 -0.32659 -0.32316 -0.32224 -0.32104 -0.31943 -0.00424 0.01729 0.02779 0.03560 0.05029 0.05585 0.06062 0.06506 0.07179 0.08778 0.08877 0.10383 0.10598 0.11009 0.11282 0.11620 0.11957 0.12201 0.12385 0.13636 0.13733 0.14373 0.14827 0.14879 0.15136 0.15503 0.15838 0.16386 0.17057 0.17363 0.17693 0.17848 0.18344 0.18704 0.19239 0.19568 0.19902 0.20290 0.20458 0.20699 0.21444 0.22102 0.22392 0.22515 0.23028 0.23254 0.23624 0.24369 0.24999 0.25455 0.25674 0.25746 0.26052 0.26527 0.27126 0.27194 0.27471 0.27944 0.28077 0.28305 0.28658 0.28879 0.29143 0.29616 0.29810 0.30078 0.30405 0.30710 0.31165 0.31591 0.32137 0.32406 0.33306 0.35348 0.35564 0.35815 0.37307 0.37657 0.38466 0.39723 0.41675 0.41795 0.43321 0.45280 0.45613 0.45925 0.47844 0.48451 0.49031 0.49955 0.50492 0.51070 0.51566 0.52426 0.52850 0.53049 0.54194 0.54672 0.55362 0.55860 0.56424 0.56759 0.58090 0.58222 0.59290 0.59796 0.61170 0.61801 0.62493 0.62783 0.63624 0.64257 0.65433 0.66230 0.67474 0.67964 0.68609 0.69564 0.70322 0.72120 0.73327 0.75414 0.92317 0.93249 0.93744 0.94172 0.95007 0.95770 0.96553 0.97173 0.98787 0.99012 0.99741 1.00120 1.01304 1.02294 1.02581 1.02903 1.03526 1.03942 1.04387 1.05112 1.05947 1.06397 1.06711 1.07150 1.07659 1.07918 1.08519 1.08934 1.09456 1.09828 1.10322 1.10854 1.11407 1.12465 1.12749 1.13452 1.13863 1.14402 1.15042 1.16097 1.16576 1.17148 1.18314 1.19865 1.20897 1.22376 1.23032 1.24325 1.26028 1.26417 1.27185 1.28833 1.29256 1.29565 1.30190 1.30924 1.31280 1.33030 1.33153 1.33937 1.34277 1.34568 1.34745 1.35194 1.35607 1.36601 1.37731 1.38305 1.38872 1.39031 1.40054 1.40966 1.42047 1.43187 1.43496 1.44375 1.45522 1.46340 1.46351 1.48527 1.49154 1.51520 1.52448 1.53112 1.55376 1.56078 1.56860 1.57506 1.58038 1.58816 1.59525 1.60615 1.61468 1.62227 1.63101 1.63920 1.64384 1.65144 1.65354 1.66109 1.67147 1.67872 1.68422 1.69525 1.70565 1.70782 1.72290 1.72490 1.73759 1.74815 1.75717 1.77029 1.78982 1.80145 1.80416 1.82328 1.83698 1.85480 1.86311 1.87643 1.91560 1.97031 2.02421 2.02951 2.03089 2.04138 2.04297 2.05052 2.06210 2.06569 2.08766 2.19286 2.20374 2.22328 2.22582 2.23956 2.24610 2.27936 2.28567 2.30653 2.32035 2.32554 2.35041 2.35726 2.37466 2.38363 2.41353 2.41668 2.43279 2.46069 2.46555 2.49186 2.53995 2.55151 2.56389 2.57014 2.57687 2.58072 2.59751 2.60164 2.61233 2.62499 2.63239 2.68265 2.69774 2.70220 2.71490 2.72218 2.73369 2.74911 2.76120 2.77136 2.77678 2.78764 2.80261 2.80523 2.82354 2.84377 2.85390 2.86392 2.87919 2.90962 2.91471 2.95461 3.07272 3.07733 3.08171 3.08387 3.09070 3.09275 3.09765 3.10479 3.10888 3.11329 3.12017 3.12181 3.12602 3.13110 3.13328 3.14401 3.14445 3.15125 3.15776 3.16458 3.16472 3.16759 3.17243 3.17737 3.18691 3.18854 3.19896 3.22637 3.28140 3.28948 3.29494 3.29791 3.30359 3.30860 3.31401 3.31808 3.32228 3.32794 3.33308 3.33523 3.34377 3.35588 3.36149 3.37457 3.50643 3.66696 3.67595 3.68598 3.69012 3.70600 3.71538 3.72029 3.72709 3.74272 3.74609 3.75197 3.76535 3.77062 3.78276 3.86793 3.87716 3.90108 3.91214 3.91704 3.91889 3.92519 3.93455 3.93523 3.94421 3.94760 3.96190 3.96935 3.97039 3.98681 4.00575 4.96873 4.97546 4.99860 5.00350 5.00736 5.02152 5.02564 5.03027 5.03831 5.04743 5.05321 5.10210 5.12895 5.14416 5.24337 5.37165 5.37697 5.38114 5.39078 5.42944 5.43671 5.44885 5.45615 5.46550 5.47752 5.48787 5.50509 5.53276 5.53815 5.59045 5.62421 5.64244 5.66700 5.67236 5.67277 5.67723 5.69202 5.69395 5.70922 5.71375 5.72564 5.74427 5.75954 5.77234 5.77575 49.85766 49.86462 49.87379 49.88530 49.89550 49.90253 49.90573 49.92285 49.93314 49.93727 49.94515 49.95743 49.96313 49.97462 49.99480 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.721976 0.456187 0.383247 -0.871694 0.491824 -0.746583 0.413810 0.423230 0.334204 -0.787750 0.374753 -0.734262 0.364071 -0.707132 0.319332 0.371678 -0.663317 0.512081 0.476667 -0.721616 0.391782 0.382497 -0.728204 0.374116 0.468903 -0.785770 0.349794 0.424232 -0.754850 0.333310 0.442027 -0.816182 0.444761 0.418901 -0.647974 0.324525 0.324897 -0.781610 0.416428 0.352031 -0.721166 0.390060 0.323508 0.325197 0.377562 0.404474 1.00000 2.1619 -2.1483 2.2743 3.8028 -40.7774 -92.2429 -69.1730 -16.3359 -28.3961 -2.5167 26.6204 -24.8451 -1.7752 -16.3359 -28.3961 -2.5167 74.0121 -24.3154 83.7047 14.7342 -92.3953 -7.7923 45.4760 10.9848 -36.4867 28.6777 -2508.6300 -2464.5840 -1209.7895 -523.1959 -592.4413 -218.8048 -102.2054 -130.5755 -12.1533 -866.9639 -543.3749 -421.0079 157.0421 -211.0573 47.0477 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3OCONF280 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.667143 RMSD=1.415e-09 Dipole=1.1079909,-0.7043305,0.7174244 Quadrupole=12.1159205,9.3611575,-21.477078,22.8647729,9.6640734,-0.0826908 PG=C01[X(H31O15)] 0 -3.0003731858 2.5914204437 1.3973773215 0 -1.1491388191 -0.8581117996 1.4225827698 0 -2.5754285443 -1.2747821943 -0.6594417987 0 2.6683511485 0.5394988156 0.5783856719 0 3.6316619457 0.6696681838 0.7171991571 0 1.7759411618 -1.4112944437 2.2954233108 0 0.9101203513 -1.1176608415 2.6538206538 0 2.3894189167 -0.1621467336 1.2123847645 0 2.3537833461 -1.4874138383 3.0646160194 0 -1.2473801356 -0.8721898817 0.4458986193 0 -0.5546544399 -1.4773727547 0.1027382098 0 -3.0686689073 -1.5522590686 -1.4638073667 0 -4.0082041343 -1.4601582855 -1.264508742 0 -1.8764657226 -0.4408342286 -3.6676814652 0 -1.5149039973 -1.1937488438 -4.1533903779 0 -0.122318012 2.3649208121 2.556658631 0 -0.0053217719 1.0043851263 -2.6363145799 0 -0.7208391075 0.4221914558 -3.0731857289 0 -0.4140641894 1.361489871 -1.7681734954 0 1.869211439 -0.4907729404 -1.8335750482 0 2.2156150455 -0.0865659594 -1.0020816852 0 1.4181669687 -1.3114176217 -1.532111961 0 -0.8503509215 2.150239047 3.1742347448 0 -1.6595156107 2.3439631055 2.6572614531 0 0.7783688878 0.3849074048 -2.3364401423 0 1.06534266 2.6277314529 1.1874059896 0 1.4877828847 3.4748312853 1.0001568012 0 1.733396112 1.926275555 0.9852699508 0 0.4812275573 -2.6293396499 -0.8246557447 0 0.9538030067 -3.2905872634 -0.3041429332 0 -0.1811873873 -3.1173905828 -1.3689717603 0 -1.0027956535 1.6952100801 -0.3730771088 0 -0.2693579193 2.0996938828 0.1458242946 0 -1.0740447692 0.7665225946 -0.0329506337 0 5.3874073174 0.9282021205 0.9494744186 0 5.8238034614 1.0588946957 0.0975380338 0 5.5431559081 1.7502829303 1.4324573111 0 -0.7182270117 -0.5523229856 3.1178921934 0 -0.7925405373 0.430784757 3.2218379952 0 -1.1928996791 -0.948693459 3.8584251048 0 -1.5373432036 -3.7021032021 -2.3328944933 0 -2.2088965436 -3.0507178729 -2.0418297618 0 -3.1841095366 3.5323577932 1.2862952689 0 -1.8440402811 -4.5519636484 -1.993243258 0 -2.396225879 2.3603506211 0.6621922019 0 -2.354054907 -0.8322648739 -2.8999319991 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0004,2.5914,1.3974;-1.1491,-.8581,1.4226;-2.5754,-1.2748,-.6594;2.6684,.5395,.5784;3.6317,.6697,.7172;1.7759,-1.4113,2.2954;.9101,-1.1177,2.6538;2.3894,-.1621,1.2124;2.3538,-1.4874,3.0646;-1.2474,-.8722,.4459;-.5547,-1.4774,.1027;-3.0687,-1.5523,-1.4638;-4.0082,-1.4602,-1.2645;-1.8765,-.4408,-3.6677;-1.5149,-1.1937,-4.1534;-.1223,2.3649,2.5567;-.0053,1.0044,-2.6363;-.7208,.4222,-3.0732;-.4141,1.3615,-1.7682;1.8692,-.4908,-1.8336;2.2156,-.0866,-1.0021;1.4182,-1.3114,-1.5321;-.8504,2.1502,3.1742;-1.6595,2.344,2.6573;.7784,.3849,-2.3364;1.0653,2.6277,1.1874;1.4878,3.4748,1.0002;1.7334,1.9263,.9853;.4812,-2.6293,-.8247;.9538,-3.2906,-.3041;-.1812,-3.1174,-1.369;-1.0028,1.6952,-.3731;-.2694,2.0997,.1458;-1.074,.7665,-.033;5.3874,.9282,.9495;5.8238,1.0589,.0975;5.5432,1.7503,1.4325;-.7182,-.5523,3.1179;-.7925,.4308,3.2218;-1.1929,-.9487,3.8584;-1.5373,-3.7021,-2.3329;-2.2089,-3.0507,-2.0418;-3.1841,3.5324,1.2863;-1.844,-4.552,-1.9932;-2.3962,2.3604,.6622;-2.3541,-.8323,-2.8999; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF280/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 14H2OH3O CONF280 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1445.2262470848 46 46 46 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) -0.0478156565 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.914968 0.000000 4.399842 2.557879 0.000000 6.084042 4.152013 5.685161 0.000000 6.938275 5.068307 6.648609 0.981927 0.000000 6.296141 3.102250 5.261585 2.747764 3.203888 0.000000 5.534247 2.413268 4.811595 3.185119 3.788382 0.981995 0.000000 6.055263 3.612470 5.421384 0.985933 1.574894 1.763433 2.275757 0.000000 6.934231 3.919535 6.181501 3.223146 3.434580 0.965066 1.545844 2.277798 0.000000 3.996860 0.981714 1.774139 4.164537 5.124059 3.584947 3.096770 3.783909 4.494948 0.000000 4.920641 1.574448 2.169214 3.831681 4.744744 3.200611 2.963609 3.410088 4.151124 0.981771 0.000000 5.035983 3.535206 0.983506 6.438898 7.388382 6.133672 5.742343 6.235795 7.064971 2.725172 2.963097 0.000000 4.951429 3.969531 1.566307 7.209111 8.175016 6.792042 6.297660 6.982078 7.695255 3.300507 3.714386 0.964847 0.000000 6.009372 5.158868 3.198988 6.296467 7.127402 7.059780 6.941509 6.487718 8.019611 4.183701 4.127670 2.741108 3.370248 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0478,4.1303,-.8094;-.2618,1.1019,1.6523;-2.6568,1.0334,.7567;2.3267,-1.4882,-.3048;3.0976,-2.0885,-.4029;1.9354,-.9689,2.3649;1.7221,-.0145,2.4534;2.2235,-1.3257,.6621;2.7513,-1.0918,2.8656;-.9328,.7265,1.0419;-.9612,-.2394,1.2155;-3.5962,.9078,.4937;-4.0449,1.7495,.6392;-3.6816,-.4583,-1.8811;-4.079,-1.3099,-1.6568;2.5357,2.3806,-.1554;-1.1864,-.7102,-2.4846;-2.1798,-.6472,-2.2588;-.7602,.1614,-2.1576;-.135,-2.4712,-1.0057;.7816,-2.1623,-.8078;-.6077,-2.3866,-.1472;2.3459,3.1062,.4731;1.5866,3.5736,.0674;-.7663,-1.4599,-1.8936;2.5839,.9912,-1.3477;3.1201,.9925,-2.15;2.5835,.0619,-1.0078;-1.3681,-1.9893,1.3953;-1.0336,-2.4248,2.189;-2.3512,-1.9701,1.4754;-.1375,1.3962,-1.4563;.8392,1.2722,-1.496;-.387,1.1609,-.5259;4.4992,-3.1819,-.6112;4.3176,-3.8342,-1.3003;5.2628,-2.688,-.9375;1.1975,1.6916,2.4743;1.6495,2.2638,1.8026;1.1678,2.1955,3.2965;-4.0874,-1.6649,1.4222;-4.0567,-.7165,1.1779;.2775,4.6673,-1.5777;-4.4556,-1.6855,2.3142;-.1133,3.232,-1.1642;-3.6943,.0625,-1.0448; 0.2959811 0.2233297 0.1836059 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= 864 RedAO= T EigKep= 5.00D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 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= 913 904 904 913 913 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67926941376 -1147.70708525098 -0.027815837216 -1147.70718685327 -0.000101602293 -1147.70720579012 -0.000018936844 -1147.70721574223 -0.000009952116 -1147.70721582234 -0.000000080104 -1147.70721586412 -0.000000041782 -1147.70721586441 -0.000000000290 -1147.70721586455 -0.000000000135 -1147.70721586 9 1.143607004273e+03 -5.584583383126e+03 1.848073375906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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. PT3546.100S Tue Nov 5 18:43:44 2024 -19.17000 -19.13991 -19.13664 -19.13546 -19.13303 -19.13060 -19.13035 -19.12890 -19.12831 -19.12608 -19.12593 -19.12519 -19.12343 -19.12165 -19.11682 -1.07485 -1.03326 -1.03069 -1.02783 -1.02610 -1.02212 -1.02000 -1.01605 -1.01396 -1.01272 -1.01146 -1.00502 -0.99979 -0.99631 -0.99573 -0.56972 -0.56412 -0.55689 -0.54499 -0.54433 -0.54185 -0.54022 -0.54003 -0.53664 -0.53521 -0.53414 -0.53288 -0.53171 -0.53164 -0.52548 -0.52333 -0.44688 -0.44477 -0.43598 -0.43339 -0.42601 -0.41905 -0.41002 -0.40924 -0.40458 -0.40034 -0.39423 -0.39095 -0.38588 -0.38111 -0.37114 -0.33911 -0.33669 -0.33656 -0.33576 -0.33409 -0.33155 -0.33105 -0.32913 -0.32749 -0.32684 -0.32345 -0.32246 -0.32121 -0.31964 -0.00521 0.01618 0.02675 0.03391 0.04875 0.05435 0.05889 0.06364 0.07002 0.08637 0.08727 0.10260 0.10471 0.10906 0.11125 0.11511 0.11831 0.12051 0.12260 0.13476 0.13575 0.14177 0.14650 0.14762 0.15010 0.15345 0.15687 0.16158 0.16818 0.17175 0.17422 0.17662 0.18113 0.18465 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0.86967 0.87510 0.87648 0.88129 0.88738 0.88806 0.89527 0.89998 0.90357 0.90862 0.91278 0.92030 0.92205 0.93215 0.93480 0.94003 0.94418 0.95049 0.95219 0.96054 0.96486 0.96716 0.97154 0.98031 0.98427 0.98794 0.98995 0.99276 1.00228 1.00523 1.00946 1.01344 1.01588 1.01972 1.02400 1.02608 1.03196 1.03318 1.04088 1.04709 1.05123 1.05586 1.05878 1.06578 1.07287 1.07435 1.07878 1.08022 1.09681 1.09801 1.10060 1.10444 1.10634 1.11201 1.11559 1.12233 1.12790 1.13029 1.13525 1.14784 1.14795 1.15562 1.15673 1.16419 1.16488 1.16893 1.17524 1.18495 1.19110 1.19827 1.19901 1.20513 1.21124 1.21424 1.21946 1.22651 1.23176 1.23772 1.24336 1.25285 1.25765 1.26082 1.27360 1.27635 1.28015 1.28846 1.29315 1.30618 1.30708 1.31516 1.31920 1.32453 1.33473 1.33859 1.34803 1.35396 1.35917 1.36815 1.37094 1.38150 1.38637 1.39508 1.40396 1.41124 1.41988 1.42237 1.42698 1.43124 1.45005 1.45579 1.46644 1.47361 1.48249 1.48974 1.49471 1.50018 1.50776 1.51238 1.52644 1.53358 1.53771 1.54385 1.55029 1.55551 1.56403 1.56809 1.57121 1.57292 1.58102 1.58382 1.59864 1.60605 1.61829 1.62232 1.62570 1.63276 1.64509 1.65710 1.66514 1.66583 1.68124 1.68326 1.70181 1.70798 1.71387 1.73783 1.75826 1.76654 1.76902 1.77902 1.79257 1.80940 1.81777 1.82475 1.85073 1.86399 1.86782 1.88019 1.91399 1.94047 1.94962 1.95942 1.97883 1.99325 2.01621 2.02197 2.06826 2.07363 2.08859 2.10527 2.11428 2.12950 2.14178 2.16333 2.17185 2.18878 2.22565 2.24169 2.25350 2.27307 2.28412 2.29578 2.31262 2.32779 2.33702 2.35248 2.36002 2.36169 2.39933 2.41434 2.45131 2.67752 2.70207 2.71307 2.72739 2.73705 2.74312 2.75268 2.76455 2.77215 2.77622 2.78366 2.79722 2.80414 2.80931 2.82832 2.84356 2.85915 2.86207 2.87385 2.88494 2.89126 2.92054 2.93085 2.96242 2.98398 2.99387 3.01152 3.02140 3.03462 3.06264 3.10118 3.12096 3.12948 3.13390 3.14195 3.15642 3.16182 3.17826 3.18314 3.18477 3.19522 3.20104 3.22029 3.22669 3.23390 3.24633 3.25312 3.27295 3.27737 3.28400 3.29006 3.29596 3.30435 3.31387 3.31508 3.33143 3.33456 3.34229 3.34436 3.35124 3.35974 3.36984 3.37962 3.38719 3.39104 3.39223 3.39458 3.39864 3.40843 3.41928 3.42433 3.42508 3.43091 3.43916 3.44673 3.45216 3.45469 3.46384 3.46632 3.47436 3.48234 3.48605 3.49553 3.50658 3.51176 3.51445 3.52027 3.52618 3.52769 3.54125 3.54380 3.54913 3.55896 3.56759 3.58036 3.58257 3.58815 3.59960 3.60794 3.61777 3.62817 3.63206 3.63994 3.65522 3.66104 3.67308 3.77886 3.80337 3.81941 3.83520 3.84560 3.85670 3.86944 3.88524 3.88655 3.94385 3.94950 3.96667 3.97454 3.98730 3.99762 4.01535 4.01636 4.02103 4.02316 4.02900 4.03090 4.03898 4.05782 4.06087 4.06655 4.08520 4.09902 4.11729 4.12077 4.14197 4.14602 4.15451 4.16405 4.17460 4.17908 4.18629 4.19428 4.20867 4.22432 4.22658 4.23998 4.24869 4.25315 4.26925 4.28763 4.30303 4.31310 4.31620 4.33933 4.34187 4.34373 4.35648 4.36709 4.38628 4.39475 4.41526 4.41766 4.44523 4.44909 4.45628 4.46094 4.49182 4.55977 4.62366 4.64589 4.64959 4.65081 4.65399 4.65755 4.65859 4.66478 4.68290 4.71661 4.74251 4.74719 4.75970 4.78528 4.80673 4.81479 4.83983 4.84988 4.85690 4.86103 4.87950 4.88322 4.89270 4.89970 4.90183 4.92172 4.93190 4.93870 4.95554 4.96971 5.01953 5.02577 5.05422 5.05568 5.06219 5.07009 5.07864 5.09520 5.10313 5.12821 5.15034 5.15501 5.15986 5.17238 5.17804 5.18096 5.19491 5.19951 5.21683 5.21961 5.22016 5.23442 5.24648 5.25086 5.26025 5.26646 5.27420 5.28183 5.29032 5.29544 5.30459 5.30626 5.31171 5.31770 5.32785 5.33037 5.34185 5.34412 5.34991 5.36597 5.36756 5.37223 5.37614 5.37964 5.38185 5.39416 5.39559 5.39912 5.40273 5.40936 5.41658 5.42107 5.42804 5.42971 5.43242 5.44330 5.44763 5.44898 5.45925 5.47011 5.47843 5.48114 5.49110 5.49741 5.50063 5.51691 5.53317 5.53861 5.54147 5.55217 5.55817 5.56038 5.56718 5.56786 5.57583 5.57771 5.58253 5.58675 5.58748 5.59073 5.59577 5.59865 5.60688 5.61271 5.61529 5.62149 5.63048 5.63764 5.64723 5.66406 5.67258 5.68022 5.68405 5.69133 5.69795 5.70903 5.71942 5.72829 5.74596 5.74999 5.75435 5.76049 5.76756 5.78597 5.80317 5.80603 5.83581 5.83991 5.86121 5.88788 5.90209 5.91190 5.91825 5.93262 5.95866 5.96934 5.98832 6.01798 6.03469 6.73274 6.78914 6.92983 6.93307 6.94612 6.94736 6.95278 6.95935 6.97382 6.98412 6.99000 6.99523 7.00140 7.00487 7.00703 7.01019 7.01678 7.02068 7.03407 7.04063 7.04379 7.05409 7.06435 7.06605 7.07621 7.09854 7.10549 7.11887 7.14236 7.16758 7.20435 14.35218 14.36385 14.37455 14.37548 14.38060 14.38308 14.38584 14.38850 14.39244 14.39327 14.39920 14.40229 14.40659 14.40846 14.40998 14.41446 14.41618 14.41862 14.42094 14.42343 14.42682 14.42820 14.43126 14.43378 14.43760 14.44534 14.44710 14.45260 14.46463 14.46567 14.46750 14.47339 14.47637 14.47900 14.47999 14.48683 14.49332 14.50201 14.50715 14.51332 14.51684 14.52776 14.53456 14.56314 14.56650 14.64135 14.66539 14.66763 14.67612 14.67725 14.68046 14.68266 14.68455 14.68970 14.69056 14.69507 14.71475 14.72731 14.79848 14.84733 14.89056 15.04776 15.05098 15.05276 15.05371 15.05541 15.05689 15.06268 15.06513 15.06867 15.06954 15.07289 15.07723 15.08395 15.09285 49.96048 50.00419 50.00457 50.00972 50.02150 50.03068 50.03410 50.04829 50.05225 50.05967 50.07538 50.08617 50.10487 50.12319 50.14223 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H H -0.757448 0.465886 0.430247 -0.955905 0.516869 -0.795319 0.479803 0.481527 0.305635 -0.880990 0.442954 -0.737663 0.323791 -0.787559 0.295597 0.410497 -0.888624 0.626551 0.598006 -0.934011 0.476967 0.465299 -0.826841 0.414440 0.628876 -0.804268 0.300174 0.500215 -0.773838 0.294206 0.488297 -0.967456 0.466551 0.544680 -0.618702 0.300892 0.300670 -0.799090 0.488690 0.304343 -0.762027 0.444106 0.293258 0.295477 0.436841 0.468397 1.00000 1.9589 -2.1998 2.1121 3.6246 -40.7750 -90.6102 -68.7395 -15.8245 -27.0204 -2.1940 25.9332 -23.9020 -2.0313 -15.8245 -27.0204 -2.1940 70.2075 -23.1246 79.7869 14.1385 -90.7789 -8.3452 43.4750 10.2189 -34.1862 27.5229 -2512.3055 -2433.5503 -1201.4906 -504.6469 -568.1690 -211.5690 -94.9648 -122.6192 -9.9973 -858.4900 -544.8503 -421.3857 150.3879 -203.1707 47.8380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF280water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7072159 RMSD=3.424e-09 Dipole=1.0771182,-0.701084,0.6179575 Quadrupole=11.8321327,8.6093968,-20.4415295,22.0219668,9.4128483,0.0178734 PG=C01 [X(H31O15)] 0 -3.0003731858 2.5914204437 1.3973773215 0 -1.1491388191 -0.8581117996 1.4225827698 0 -2.5754285443 -1.2747821943 -0.6594417987 0 2.6683511485 0.5394988156 0.5783856719 0 3.6316619457 0.6696681838 0.7171991571 0 1.7759411618 -1.4112944437 2.2954233108 0 0.9101203513 -1.1176608415 2.6538206538 0 2.3894189167 -0.1621467336 1.2123847645 0 2.3537833461 -1.4874138383 3.0646160194 0 -1.2473801356 -0.8721898817 0.4458986193 0 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-0.0329506337 0 5.3874073174 0.9282021205 0.9494744186 0 5.8238034614 1.0588946957 0.0975380338 0 5.5431559081 1.7502829303 1.4324573111 0 -0.7182270117 -0.5523229856 3.1178921934 0 -0.7925405373 0.430784757 3.2218379952 0 -1.1928996791 -0.948693459 3.8584251048 0 -1.5373432036 -3.7021032021 -2.3328944933 0 -2.2088965436 -3.0507178729 -2.0418297618 0 -3.1841095366 3.5323577932 1.2862952689 0 -1.8440402811 -4.5519636484 -1.993243258 0 -2.396225879 2.3603506211 0.6621922019 0 -2.354054907 -0.8322648739 -2.8999319991