Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF382 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 70 70 476 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(H28O14)] C1[X(H28O14)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 223.99160000000003 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2286,-1.3295,-1.49;-.0343,-2.3801,1.7313;2.076,1.2525,-.7269;-3.4777,-2.1951,1.0786;-2.5084,-2.2561,1.2208;.6893,1.8643,2.7348;.1091,1.9669,3.4956;-3.7433,-1.4138,1.5745;.1419,1.4508,2.0293;-.7573,-2.144,1.1037;-.6716,-1.1722,.975;2.1447,.3025,-.4858;1.8126,-.1987,-1.2599;-.4267,.5159,.6799;.4412,.4304,.2363;-1.0551,.8321,-.0211;.9616,-.9843,-2.597;1.5059,-1.446,-3.2431;.3268,-1.6606,-2.2358;2.6034,-.2452,2.2547;2.5195,-.1421,1.2897;2.0138,.4432,2.6046;1.8731,3.9827,1.4982;1.4258,3.2691,2.0012;2.8047,3.882,1.7179;-.4083,1.2296,-3.424;.215,1.9512,-3.2956;.098,.4241,-3.1853;1.3323,-2.5937,2.7601;1.8681,-3.261,2.3215;1.8103,-1.7471,2.5965;-.7526,-2.7307,-1.5842;-1.6243,-2.3279,-1.7472;-.6423,-2.6228,-.6154;-2.1208,1.2213,-1.2575;-2.5864,.369,-1.3658;-1.5303,1.2769,-2.0389;1.6795,2.9535,-1.0176;.7324,2.8454,-1.1513;-4.0317,-1.5059,-1.9898;1.7549,3.3544,-.1211;-3.41,-1.6396,-.572; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6520742/Gau-1757931.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6520742/" chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF382/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 14H2O CONF382 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 11 12 12 12 13 14 14 16 17 17 17 19 20 20 20 23 23 23 26 26 26 29 29 32 32 35 35 38 38 33 36 40 42 10 29 12 5 8 42 10 7 9 24 14 11 34 14 13 15 21 17 15 16 35 18 19 28 32 21 22 31 24 25 41 27 28 37 30 31 33 34 36 37 39 41 1.9071 1.8202 0.9622 0.9857 0.986 1.7238 0.9825 0.9815 0.9628 1.7429 1.7586 0.9623 0.9841 1.7475 1.7372 0.9841 1.7883 1.7311 0.9802 1.8546 1.8683 1.769 0.9785 0.9931 1.6781 0.9627 0.9954 1.7538 1.6536 0.9741 0.9716 1.7325 0.981 0.9624 1.7409 0.9622 0.9808 1.7831 0.9617 0.9858 0.974 0.981 0.9771 0.9811 0.9626 0.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 36 36 40 5 5 8 7 7 9 6 2 2 2 5 5 11 3 3 3 13 13 15 9 9 9 11 11 15 13 13 13 18 18 19 21 21 22 24 24 25 27 27 28 2 2 30 19 19 33 1 16 16 36 39 1 1 1 1 1 1 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 33 35 35 35 38 36 40 42 40 42 42 8 42 42 9 24 24 14 5 11 34 11 34 34 13 15 21 15 21 21 11 15 16 15 16 16 18 19 28 19 28 28 22 31 31 25 41 41 28 37 37 30 31 31 33 34 34 32 36 37 37 41 101.5915 122.4186 96.6441 120.067 107.1521 105.8117 104.3677 96.815 103.8819 106.0394 120.0219 105.7429 164.8091 132.2581 104.8213 120.0445 99.1081 96.369 97.6486 106.0734 87.975 118.5106 91.8074 134.1766 80.2526 116.0159 96.2508 125.7331 96.7494 109.9575 105.611 116.6318 109.5228 97.6887 106.1609 116.0031 110.69 103.263 104.3519 105.3864 104.3743 100.5741 103.9111 104.4198 106.5025 99.0683 104.8058 100.311 104.4739 104.5189 104.1616 102.728 161.2363 100.4896 102.5751 104.3575 104.3239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 10 4 10 12 12 14 17 12 6 17 20 10 1 26 23 1 10 4 10 12 12 14 17 12 6 17 20 10 1 26 23 1 2 5 11 13 15 16 19 21 24 28 31 34 36 37 41 42 2 5 11 13 15 16 19 21 24 28 31 34 36 37 41 42 29 10 14 17 14 35 32 20 23 26 29 32 35 35 38 4 29 10 14 17 14 35 32 20 23 26 29 32 35 35 38 4 3 33 1 2 2 4 6 2 3 1 1 1 2 3 2 3 3 33 1 2 2 4 6 2 3 1 1 1 2 3 2 3 -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 -2 172.377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.0337 180.6335 176.9644 179.4681 176.6772 177.5159 179.7502 172.8567 177.1678 177.5885 166.6638 172.5361 178.0155 177.0937 172.4953 178.3849 172.2083 183.8759 171.2135 175.6594 184.0897 178.9162 190.3748 180.7382 175.2176 179.7643 176.8341 176.3187 184.9983 180.3349 183.8715 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 33 33 36 36 40 40 36 40 42 33 33 40 40 42 42 8 8 8 42 42 42 7 7 9 9 2 2 2 5 5 5 34 34 34 5 5 11 11 34 34 7 24 6 6 6 2 2 5 5 11 11 3 3 3 13 13 13 21 21 21 3 3 3 15 15 15 21 21 21 3 3 13 13 15 15 9 9 11 11 15 15 13 13 18 18 19 19 13 13 18 18 28 28 21 21 22 22 24 25 27 27 28 28 19 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 26 26 26 26 32 32 4 4 4 4 4 4 33 33 33 35 35 35 35 35 35 10 10 10 10 10 10 23 23 23 23 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 9 9 14 14 14 32 32 32 32 32 32 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 35 35 35 35 35 35 26 26 26 26 26 26 32 32 32 32 32 32 29 29 29 29 38 38 35 35 35 35 33 33 5 8 5 8 5 8 32 32 32 16 37 16 37 16 37 2 11 34 2 11 34 25 41 25 41 9 15 16 9 15 16 9 15 16 30 31 30 31 30 31 14 14 11 15 16 19 33 19 33 19 33 9 11 16 9 11 16 9 11 16 18 19 28 18 19 28 18 19 28 22 31 22 31 22 31 36 37 36 37 36 37 27 37 27 37 27 37 33 34 33 34 33 34 2 30 2 30 39 39 16 36 16 36 1 1 31.9327 137.8603 -70.7103 35.2173 157.9718 -96.1005 65.3122 -157.2851 -43.7732 -54.3905 49.9742 167.2191 -88.4163 45.3194 149.684 79.5272 -39.9805 -137.9871 -176.6573 63.8349 -34.1717 110.5323 -143.4261 -129.5991 -23.5576 -34.5581 65.1604 173.9693 104.6387 -155.6428 -46.8339 -157.6322 -57.9137 50.8952 121.41 -131.2583 -123.9619 -16.6302 -19.0106 88.3211 -145.4983 86.0446 75.9928 -24.6695 -139.0188 -74.3958 179.4373 136.7138 30.5469 37.3048 -68.8621 -72.2201 170.9748 57.2421 -178.2116 64.9833 -48.7494 47.3489 -69.4562 176.8111 105.2414 -132.852 -18.952 -167.7369 -45.8302 68.0697 -95.4438 26.4628 140.3628 39.6631 147.8631 -121.4446 -13.2447 -41.9069 66.293 -143.2634 109.8781 3.5822 -103.2763 105.6042 -1.2543 36.7779 -71.8825 -87.9383 163.4014 150.217 41.5566 108.8139 1.7581 -124.097 128.8472 3.176 -103.8798 -42.4611 65.4755 65.6092 173.5458 58.5656 166.0869 -65.3448 -168.6504 42.3044 -61.0011 -94.8022 13.7151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 490 A 476 A 728 490 1277.9979567420 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.06D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Berny optimization. local minimum Step number 36 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00103 0.00164 0.00220 0.00253 0.00308 0.00318 0.00349 0.00413 0.00428 0.00456 0.00511 0.00569 0.00707 0.00719 0.00758 0.00909 0.00992 0.01269 0.01311 0.01398 0.01609 0.01670 0.01819 0.01983 0.02222 0.02273 0.02594 0.02766 0.02913 0.03178 0.03301 0.03420 0.03529 0.03681 0.03827 0.03924 0.04040 0.04193 0.04268 0.04298 0.04469 0.04517 0.04584 0.04842 0.05061 0.05070 0.05117 0.05277 0.05368 0.05458 0.05629 0.05817 0.05825 0.05868 0.05979 0.06153 0.06237 0.06320 0.06384 0.06491 0.06710 0.06779 0.06891 0.06905 0.07035 0.07088 0.07181 0.07266 0.07442 0.07504 0.07808 0.07884 0.08054 0.08258 0.08604 0.08767 0.09299 0.09607 0.09930 0.10077 0.10590 0.10848 0.11765 0.11821 0.12917 0.14454 0.16198 0.23629 0.26739 0.41807 0.42916 0.43540 0.45004 0.45721 0.45984 0.47345 0.48032 0.48856 0.49286 0.49572 0.49882 0.50369 0.50455 0.50483 0.50890 0.51565 0.52786 0.52936 0.54028 0.54885 0.54913 0.54965 0.54999 0.55057 0.55103 0.55404 0.58967 0.74344 1.70880 -4.25365708e-08 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 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 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 3.53182 3.43536 1.82352 1.86322 1.85699 3.39611 1.85741 1.85652 1.82384 3.35391 3.37589 1.82334 1.86158 3.35873 3.32764 1.86280 3.42140 3.31053 1.85324 3.45467 3.46924 3.37984 1.85551 1.86644 3.31592 1.82327 1.87540 3.36908 3.22285 1.84858 1.84460 3.35120 1.85737 1.82393 3.35714 1.82398 1.85641 3.43404 1.82369 1.86443 1.84752 1.85612 1.85109 1.85459 1.82498 1.86161 1.69903 2.14939 1.66006 2.11208 1.93613 1.85546 1.83422 1.74108 1.93223 1.86047 2.12392 1.84245 2.82555 2.39316 1.82864 2.08417 1.75551 1.58248 1.69093 1.86192 1.56633 2.09521 1.69245 2.31733 1.35742 1.97195 1.70451 2.23719 1.70210 1.91018 1.83172 2.11791 1.93264 1.52203 1.86067 2.09009 1.92152 1.80668 1.84686 1.84096 1.83573 1.81128 1.90911 1.82959 1.92452 1.76078 1.93209 1.74609 1.83470 1.88192 1.84133 1.80090 2.86038 1.76286 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-0.00007 -0.00023 0.00005 -0.00041 -0.00058 -0.00030 -0.00002 -0.00005 0.00042 0.00039 0.00005 0.00002 0.00012 0.00005 -0.00012 -0.00019 -0.00008 -0.00014 -0.00048 -0.00017 -0.00046 -0.00015 -0.00064 -0.00032 0.00012 0.00010 0.00004 0.00002 -0.00002 -0.00004 -0.00005 -0.00000 -0.00006 -0.00002 -0.00041 -0.00050 0.00048 0.00036 0.00030 0.00019 -0.00003 0.00006 3.53198 3.43549 1.82352 1.86321 1.85700 3.39602 1.85738 1.85653 1.82385 3.35396 3.37578 1.82335 1.86156 3.35870 3.32789 1.86280 3.42155 3.31052 1.85323 3.45499 3.46913 3.38014 1.85548 1.86644 3.31590 1.82328 1.87542 3.36901 3.22275 1.84858 1.84459 3.35113 1.85739 1.82393 3.35719 1.82399 1.85643 3.43423 1.82370 1.86444 1.84752 1.85613 1.85108 1.85458 1.82498 1.86161 1.69887 2.14905 1.66016 2.11225 1.93632 1.85550 1.83425 1.74109 1.93219 1.86045 2.12394 1.84244 2.82548 2.39320 1.82861 2.08394 1.75558 1.58258 1.69100 1.86180 1.56629 2.09512 1.69226 2.31748 1.35730 1.97195 1.70462 2.23716 1.70215 1.91012 1.83172 2.11790 1.93247 1.52213 1.86068 2.08995 1.92176 1.80670 1.84682 1.84089 1.83577 1.81105 1.90905 1.82958 1.92432 1.76061 1.93207 1.74615 1.83475 1.88198 1.84140 1.80087 2.86048 1.76293 1.76567 1.83383 1.82743 2.98216 2.93966 3.13806 3.06743 3.17357 3.11158 3.07040 3.12117 3.02854 3.05927 3.09233 2.94806 3.02621 3.09799 3.09862 2.96829 3.08463 3.04681 3.20409 3.01572 3.12568 3.24338 3.10812 3.27586 3.08861 3.07586 3.18709 3.06970 3.13997 3.19656 3.15956 3.25261 0.60070 2.50218 -1.09599 0.80550 2.79294 -1.58876 1.28035 -2.65021 -0.67309 -0.97574 0.83257 2.92680 -1.54807 0.72637 2.53469 1.30318 -0.90625 -2.59152 -3.01879 1.05496 -0.63031 1.82098 -2.47659 -2.35997 -0.37435 -0.70012 1.06720 2.95751 1.84895 -2.66691 -0.77660 -2.83216 -1.06484 0.82547 2.00872 -2.36665 -2.19208 -0.28426 -0.39294 1.51487 -2.65933 1.34274 1.46723 -0.30560 -2.32866 -1.17485 -3.10240 2.50922 0.58167 0.75526 -1.17229 -1.34878 2.93362 0.96346 3.07221 1.07143 -0.89873 0.76366 -1.23712 3.07591 1.87230 -2.19964 -0.28297 -2.83643 -0.62519 1.29148 -1.52996 0.68129 2.59796 0.71667 2.62129 -2.20431 -0.29970 -0.70957 1.19505 -2.46037 1.94988 0.07494 -1.79799 1.85576 -0.01717 0.65201 -1.32776 -1.53066 2.77276 2.58337 0.60361 1.74801 -0.15366 -2.18824 2.19327 0.11951 -1.78217 -0.74258 1.25981 1.15539 -3.12541 1.13015 3.07421 -1.10361 -2.91687 0.81392 -0.99933 -1.82558 0.11749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000004 0.001489 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.120396e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 11 12 12 12 13 14 14 16 17 17 17 19 20 20 20 23 23 23 26 26 26 29 29 32 32 35 35 38 38 33 36 40 42 10 29 12 5 8 42 10 7 9 24 14 11 34 14 13 15 21 17 15 16 35 18 19 28 32 21 22 31 24 25 41 27 28 37 30 31 33 34 36 37 39 41 1.869 1.8179 0.965 0.986 0.9827 1.7971 0.9829 0.9824 0.9651 1.7748 1.7864 0.9649 0.9851 1.7774 1.7609 0.9858 1.8105 1.7519 0.9807 1.8281 1.8358 1.7885 0.9819 0.9877 1.7547 0.9648 0.9924 1.7828 1.7055 0.9782 0.9761 1.7734 0.9829 0.9652 1.7765 0.9652 0.9824 1.8172 0.9651 0.9866 0.9777 0.9822 0.9796 0.9814 0.9657 0.9851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 36 36 40 5 5 8 7 7 9 6 2 2 2 5 5 11 3 3 3 13 13 15 9 9 9 11 11 15 13 13 13 18 18 19 21 21 22 24 24 25 27 27 28 2 2 30 19 19 33 1 16 16 36 39 1 1 1 1 1 1 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 33 35 35 35 38 36 40 42 40 42 42 8 42 42 9 24 24 14 5 11 34 11 34 34 13 15 21 15 21 21 11 15 16 15 16 16 18 19 28 19 28 28 22 31 31 25 41 41 28 37 37 30 31 31 33 34 34 32 36 37 37 41 97.3475 123.1511 95.1144 121.013 110.9321 106.3099 105.0928 99.7563 110.7084 106.5971 121.6914 105.5645 161.8923 137.1177 104.7732 119.4141 100.5832 90.6695 96.8832 106.6804 89.7439 120.0466 96.9703 132.773 77.7746 112.9845 97.661 128.1818 97.5232 109.4454 104.9497 121.3475 110.7323 87.206 106.6085 119.7534 110.095 103.5153 105.8174 105.479 105.1795 103.7788 109.3837 104.828 110.2669 100.8854 110.7004 100.0435 105.1208 107.8258 105.5003 103.1839 163.8875 101.0042 101.1622 105.069 104.7025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 4 10 12 12 14 17 12 6 17 20 10 1 26 23 1 10 4 10 12 12 14 17 12 6 17 20 10 1 26 23 2 5 11 13 15 16 19 21 24 28 31 34 36 37 41 42 2 5 11 13 15 16 19 21 24 28 31 34 36 37 41 29 10 14 17 14 35 32 20 23 26 29 32 35 35 38 4 29 10 14 17 14 35 32 20 23 26 29 32 35 35 38 3 33 1 2 2 4 6 2 3 1 1 1 2 3 2 3 3 33 1 2 2 4 6 2 3 1 1 1 2 3 2 -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 -2 170.8635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.4266 179.7938 175.7463 181.8254 178.2845 175.9156 178.8303 173.5074 175.2778 177.1749 168.9235 173.3919 177.509 177.5318 170.0816 176.7371 174.5759 183.5693 172.7864 179.0918 185.834 178.0917 187.7065 176.9667 176.2416 182.6025 175.8858 179.9019 183.1576 181.0198 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 33 33 36 36 40 40 36 40 42 33 33 40 40 42 42 8 8 8 42 42 42 7 7 9 9 2 2 2 5 5 5 34 34 34 5 5 11 11 34 34 7 24 6 6 6 2 2 5 5 11 11 3 3 3 13 13 13 21 21 21 3 3 3 15 15 15 21 21 21 3 3 13 13 15 15 9 9 11 11 15 15 13 13 18 18 19 19 13 13 18 18 28 28 21 21 22 22 24 25 27 27 28 28 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 26 26 26 26 32 4 4 4 4 4 4 33 33 33 35 35 35 35 35 35 10 10 10 10 10 10 23 23 23 23 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 9 9 14 14 14 32 32 32 32 32 32 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 35 35 35 35 35 35 26 26 26 26 26 26 32 32 32 32 32 32 29 29 29 29 38 38 35 35 35 35 33 5 8 5 8 5 8 32 32 32 16 37 16 37 16 37 2 11 34 2 11 34 25 41 25 41 9 15 16 9 15 16 9 15 16 30 31 30 31 30 31 14 14 11 15 16 19 33 19 33 19 33 9 11 16 9 11 16 9 11 16 18 19 28 18 19 28 18 19 28 22 31 22 31 22 31 36 37 36 37 36 37 27 37 27 37 27 37 33 34 33 34 33 34 2 30 2 30 39 39 16 36 16 36 1 34.4233 143.37 -62.7987 46.1479 160.0486 -91.0048 73.3523 -151.841 -38.5608 -55.9048 47.6991 167.6662 -88.7299 41.6148 145.2186 74.6593 -51.9281 -148.4822 -172.9695 60.4431 -36.111 104.2979 -141.9292 -135.2509 -21.478 -40.1003 61.1529 169.4605 105.9429 -152.8039 -44.4962 -162.272 -61.0189 47.2888 115.1059 -135.5887 -125.5911 -16.2856 -22.5091 86.7963 -152.357 76.9451 84.0667 -17.5026 -133.4102 -67.3171 -177.7558 143.7639 33.3253 43.274 -67.1646 -77.2784 168.0873 55.2042 176.0178 61.3835 -51.4997 43.7587 -70.8755 176.2413 107.2746 -126.0209 -16.22 -162.5116 -35.8071 73.9938 -87.6364 39.0681 148.8691 41.0633 150.1916 -126.3218 -17.1935 -40.6583 68.4701 -140.9757 111.7168 4.3011 -103.0064 106.3316 -0.9759 37.3849 -76.0653 -87.6741 158.8756 148.0529 34.6027 100.1472 -8.8096 -125.3795 125.6637 6.8485 -102.1083 -42.5438 72.1821 66.2024 -179.0718 64.776 176.1681 -63.2596 -167.1449 46.6172 -57.2682 -104.5963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0446321515 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2286,-1.3295,-1.49;-.0343,-2.3801,1.7313;2.076,1.2525,-.7269;-3.4777,-2.1951,1.0786;-2.5084,-2.2561,1.2208;.6893,1.8644,2.7348;.1091,1.9669,3.4956;-3.7433,-1.4138,1.5746;.1419,1.4508,2.0293;-.7573,-2.144,1.1037;-.6716,-1.1722,.975;2.1447,.3025,-.4857;1.8126,-.1987,-1.2599;-.4267,.5159,.6799;.4412,.4304,.2363;-1.0551,.8321,-.0211;.9616,-.9843,-2.597;1.5059,-1.446,-3.2431;.3268,-1.6606,-2.2358;2.6034,-.2452,2.2547;2.5195,-.1421,1.2897;2.0138,.4432,2.6046;1.8731,3.9827,1.4982;1.4258,3.269,2.0012;2.8047,3.882,1.7179;-.4083,1.2296,-3.424;.215,1.9512,-3.2956;.098,.4241,-3.1853;1.3323,-2.5937,2.7601;1.8682,-3.261,2.3215;1.8103,-1.7472,2.5965;-.7525,-2.7307,-1.5842;-1.6243,-2.328,-1.7472;-.6423,-2.6228,-.6154;-2.1208,1.2213,-1.2575;-2.5864,.369,-1.3658;-1.5303,1.2769,-2.0389;1.6795,2.9535,-1.0176;.7324,2.8454,-1.1512;-4.0317,-1.5059,-1.9898;1.7549,3.3544,-.1211;-3.41,-1.6396,-.572; 0.000000 4.656604 0.000000 5.948814 4.867406 0.000000 2.721916 3.509538 6.781539 0.000000 2.953903 2.529230 6.092643 0.981547 0.000000 6.587817 4.421037 3.778981 6.048619 5.430944 0.000000 6.845683 4.693556 4.712618 6.002487 5.464424 0.962266 0.000000 3.108597 3.835906 6.802202 0.962768 1.536018 5.633820 5.473653 0.000000 5.610313 3.846439 3.372941 5.224716 4.628000 0.984073 1.554874 4.848415 0.000000 3.674032 0.985995 4.786967 2.721003 1.758611 4.562893 4.834426 3.109813 3.819398 0.000000 3.555214 1.561108 4.040408 2.988516 2.146876 3.764181 4.100808 3.138926 2.941592 0.984098 0.000000 5.704797 4.106047 0.982520 6.347945 5.577626 3.863889 4.771300 6.469836 3.413987 4.115025 3.498589 0.000000 5.171611 4.137246 1.568274 6.118913 5.390504 4.634198 5.496085 6.354382 4.041157 3.996911 3.480497 0.980224 0.000000 3.995615 3.105823 2.963980 4.100887 3.508569 2.699283 3.212592 3.940054 1.737250 2.713735 1.731110 2.831331 3.047627 0.000000 4.420999 3.218661 2.067876 4.791722 4.109331 2.891402 3.618622 4.764669 2.084611 2.969260 2.086215 1.854600 2.124865 0.978471 0.000000 3.399231 3.798818 3.237081 4.030209 3.632003 3.420957 3.874312 3.849261 2.453447 3.195556 2.270805 3.276452 3.289522 0.993095 1.570550 0.000000 4.347746 4.655611 3.121315 5.889273 5.313585 6.051237 6.823276 6.302580 5.291930 4.242090 3.932240 2.741006 1.768963 3.862190 3.209361 3.741947 0.000000 5.050027 5.290532 3.733357 6.638840 6.057822 6.881881 7.681746 7.124921 6.168447 4.950183 4.754924 3.326883 2.362777 4.793115 4.093954 4.704239 0.962687 0.000000 3.647835 4.047943 3.717880 5.073899 4.510056 6.104357 6.786397 5.580735 5.282573 3.544182 3.397751 3.197059 2.301533 3.715667 3.239826 3.609456 0.995441 1.565607 0.000000 7.015050 3.433533 3.377995 6.493465 5.589558 2.888764 3.557407 6.489111 2.997743 4.027947 3.636265 2.832000 3.602744 3.498693 3.034018 4.441215 5.175013 5.733383 5.229761 0.000000 6.494478 3.424319 2.491596 6.342420 5.454724 3.076331 3.888939 6.396964 2.955892 3.844479 3.368015 1.868252 2.646427 3.079785 2.399307 3.930027 4.271231 4.824324 4.420781 0.974062 0.000000 6.884068 3.595537 3.428895 6.280539 5.445248 1.947057 2.596810 6.136178 2.202302 4.077346 3.532110 3.096274 3.922577 3.108922 2.842817 4.057467 5.495575 6.166189 5.540813 0.971620 1.525483 0.000000 7.948331 6.646573 3.527886 8.183647 7.628657 2.723595 3.341376 7.789206 3.112830 6.679145 5.772473 4.189683 5.009458 4.239915 4.032527 4.561595 6.501722 7.216957 6.941173 4.356699 4.180263 3.711051 0.000000 7.416112 5.840993 3.454289 7.399476 6.827425 1.747487 2.379564 6.987868 2.226043 5.905312 5.017608 3.937330 4.776006 3.571719 3.484586 4.022787 6.280981 7.052725 6.592535 3.715026 3.652161 2.948792 0.981042 0.000000 8.593740 6.875641 3.663715 8.764095 8.133447 3.095200 3.754226 8.422769 3.619219 7.027004 6.179139 4.255016 5.148263 4.780196 4.437938 5.217672 6.759994 7.395036 7.245205 4.166911 4.056861 3.638355 0.962449 1.535435 0.000000 4.271264 6.304487 3.666978 6.436064 6.175294 6.287927 6.978000 6.564697 5.485418 5.657164 5.018891 4.001324 3.414033 4.165525 3.841637 3.486563 2.731635 3.294756 3.210194 6.594888 5.715990 6.544319 6.083728 6.079157 6.618024 0.000000 5.087459 6.640180 3.248051 7.068356 6.746562 6.049616 6.792064 7.121102 5.348842 6.088571 5.364702 3.786457 3.364296 4.275097 3.852068 3.686186 3.108497 3.634558 3.765764 6.429162 5.542344 6.349912 5.464065 5.590962 5.964051 0.962169 0.000000 4.125054 5.661673 3.262308 6.150372 5.778484 6.121403 6.856786 6.386714 5.314898 5.071811 4.522090 3.389920 2.652361 3.901771 3.438816 3.392434 1.753758 2.341542 2.302210 6.026499 5.119613 6.098630 6.144032 6.062745 6.582197 0.980829 1.535518 0.000000 6.361066 1.723847 5.244505 5.110969 4.151415 4.504214 4.778683 5.344010 4.278844 2.704047 3.036868 4.425281 4.703917 4.134085 4.038345 5.017018 5.605915 6.114388 5.180769 2.717783 3.095473 3.116235 6.718104 5.912358 6.722274 7.475937 7.653463 6.780758 0.000000 6.650947 2.178026 5.450388 5.590960 4.623381 5.275365 5.639452 5.954637 5.026514 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3.258819 3.678964 4.669533 4.811311 4.821950 4.560126 5.646545 5.517931 5.849864 5.152703 3.181856 3.485804 3.779777 7.250663 6.510699 7.253617 7.630569 7.801485 6.863999 0.965058 0.000000 6.637687 2.195804 4.532462 5.671623 4.700511 3.768723 4.203166 5.871843 3.658576 3.046552 3.045437 3.732634 4.141662 3.729290 3.469031 4.658863 5.256515 5.772097 5.034373 1.773379 2.246663 2.240905 5.749680 4.983217 5.770480 6.938553 6.981312 6.295609 0.986612 1.549670 0.000000 2.821298 3.418074 4.972206 3.723833 3.258028 6.488924 7.008898 4.522800 5.624049 2.779350 3.013544 4.375721 3.679343 3.978974 3.878694 3.868607 2.695936 3.151330 1.705457 5.698797 5.105838 5.962648 7.823564 7.323861 8.276606 4.381108 5.094467 3.671615 4.884020 4.912860 5.035719 0.000000 1.868960 3.862966 5.220865 3.280274 3.038634 6.574042 7.033736 4.045411 5.645053 3.042292 3.143969 4.772047 4.113249 3.931340 4.010206 3.609213 3.124934 3.687363 2.210262 6.198241 5.599570 6.326302 7.879105 7.391075 8.430412 4.153908 4.955958 3.627521 5.489774 5.646185 5.621516 0.977666 0.000000 3.030142 2.447698 4.778282 3.219785 2.558317 5.770697 6.237005 3.964169 4.938562 1.810528 2.162753 4.107536 3.593296 3.412976 3.396233 3.498982 3.090534 3.657937 2.183727 4.993131 4.515996 5.219268 7.363137 6.771682 7.800789 4.774511 5.383723 4.088330 3.990912 4.113852 4.190947 0.982216 1.535778 0.000000 2.793232 5.182651 4.102105 4.451508 4.352968 5.058467 5.492730 4.493579 4.129430 4.394030 3.654853 4.326003 4.131647 2.738828 3.105485 1.754709 4.121870 5.027795 3.948957 6.033298 5.391063 5.718196 5.621018 5.335027 6.420386 2.797190 3.262772 3.114881 6.612626 7.136840 6.306328 4.107417 3.514202 4.116919 0.000000 1.817913 4.935839 4.682751 3.747384 3.756527 5.583275 5.965136 3.913978 4.611580 4.048892 3.487069 4.731145 4.400056 3.059950 3.478120 2.166728 4.079360 4.941076 3.692283 6.350109 5.732608 6.104163 6.451004 6.082227 7.221768 3.181720 3.844619 3.329368 6.522979 7.003285 6.357644 3.505707 2.768905 3.587448 0.979552 0.000000 3.198855 5.470484 3.642689 5.133224 4.949157 5.391157 5.959125 5.297358 4.502600 4.741893 4.018249 3.937154 3.624242 3.064045 3.122766 2.170001 3.487004 4.345831 3.497650 6.040185 5.281106 5.840093 5.610095 5.449169 6.341884 1.817213 2.334317 2.222963 6.807173 7.232621 6.436503 4.024769 3.537316 4.189021 0.981405 1.556450 0.000000 6.553090 6.327327 1.799715 7.655736 7.113707 4.175628 5.021989 7.674413 3.867911 6.116555 5.218298 2.769416 3.247153 3.669083 3.124317 3.593007 4.499618 5.184551 5.094260 4.653821 3.917900 4.439053 2.760952 3.131903 3.210196 3.451760 2.705652 3.641528 6.790822 7.202925 5.985449 6.268768 6.287385 6.131275 4.108956 4.950184 3.661616 0.000000 5.852890 6.206835 2.224070 7.086135 6.641031 4.212364 4.970627 7.071569 3.735964 5.857198 4.930993 3.100814 3.423691 3.315778 2.971617 3.010866 4.425211 5.200479 4.904100 5.040769 4.311252 4.737841 3.151664 3.386385 3.804060 2.960494 2.340610 3.323619 6.908009 7.378899 6.186249 5.934924 5.812833 5.832702 3.266482 4.162043 2.867728 0.965735 0.000000 0.964967 5.659245 6.790896 3.248153 3.708456 7.596543 7.857980 3.718875 6.615510 4.687492 4.629364 6.618408 6.081553 5.023534 5.460638 4.346268 5.185030 5.801819 4.468060 8.049795 7.499941 7.923357 8.830642 8.373995 9.571235 4.922492 5.797029 4.885399 7.435829 7.783694 7.576519 3.498735 2.529157 3.836027 3.419725 2.458380 3.790740 7.316105 6.571088 0.000000 6.988764 6.320682 2.213812 7.780457 7.210957 3.508511 4.324754 7.702309 3.392351 6.195029 5.268109 3.071709 3.760908 3.652780 3.212241 3.744643 5.203167 5.921767 5.716928 4.324937 3.754945 3.962186 1.776521 2.225720 2.285994 4.337687 3.651557 4.497681 6.634260 7.127250 5.781402 6.757080 6.788659 6.486936 4.522565 5.382551 4.261803 0.985120 1.544675 7.790501 0.000000 0.985971 4.292303 6.231326 1.774815 2.169350 6.445579 6.632839 2.300629 5.490933 3.315721 3.322964 5.939483 5.548542 4.004576 4.566471 3.542966 5.001611 5.723340 4.201241 6.904847 6.487302 6.739787 8.052639 7.463095 8.758855 5.176993 5.935743 4.998066 6.085794 6.518458 6.285242 3.001467 2.189450 2.930590 3.257006 2.357469 3.828212 6.923667 6.253704 1.561309 7.242345 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5852,-.9565,-1.1404;-1.0354,2.7081,.5515;1.912,-1.2156,1.0858;-3.5283,1.708,-1.8092;-2.8326,1.9554,-1.1612;2.6102,1.5244,-1.6273;2.5715,2.0931,-2.4058;-3.1323,1.865,-2.6753;1.7337,1.0799,-1.5596;-1.5611,2.0165,.0921;-.8902,1.4104,-.3009;1.4479,-.483,1.5484;.6403,-.8696,1.9485;.3077,.2827,-.9026;.6894,.0256,-.0352;-.1437,-.5311,-1.2335;-.9345,-1.5609,2.4392;-1.1275,-1.7646,3.3624;-1.683,-.9983,2.1105;2.3654,2.1398,1.1417;2.046,1.2433,1.3676;2.5365,2.0859,.1822;4.3915,-.5592,-1.3495;3.8158,.227,-1.4779;5.0816,-.2702,-.7398;-.4452,-3.5444,.581;.5023,-3.722,.6277;-.6127,-2.8851,1.2896;.1615,3.7859,1.3486;-.038,3.8816,2.2879;.962,3.2104,1.3128;-2.9013,-.0174,1.4306;-3.2346,-.4668,.6289;-2.435,.7681,1.0697;-1.0384,-1.9791,-1.66;-1.9592,-1.6817,-1.5075;-.8293,-2.5626,-.8991;2.7272,-2.3426,-.0563;2.0311,-2.5424,-.6952;-4.3992,-1.3963,-1.4148;3.3339,-1.729,-.5314;-3.6428,-.0318,-1.4778; 0.3466848 0.2630455 0.2100636 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= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.21D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 -1.84575583e-01 -3.24820576e-01 -3.45991713e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 0.002586091 0.000834662 -0.000646183 -0.000559543 0.000104298 -0.000133510 0.000606558 0.000628244 -0.000578901 -0.001646435 -0.001210188 -0.000706145 0.002937271 -0.000384152 0.000083463 0.002344201 -0.000132657 0.000266230 -0.001319517 0.000542012 0.002490443 -0.001753454 0.001664126 0.001945947 -0.001254586 -0.001396522 -0.001473902 -0.001009636 -0.002319819 -0.000033643 0.000256180 0.001687963 -0.000230435 0.000678401 -0.001105423 0.002650722 -0.000362606 -0.000386330 -0.001422776 -0.000475807 0.000917636 0.000840216 0.001756693 -0.000193136 -0.000293150 0.000694805 -0.000395225 0.000898180 0.000350766 0.001101688 0.000311967 0.001462219 -0.001091791 -0.001778603 0.000170993 -0.000369986 -0.000243834 0.002057883 -0.001378811 0.001535856 -0.000542546 0.000832617 -0.003861205 -0.002220361 0.003044000 0.001336465 -0.000518370 0.002510339 -0.001415864 -0.001505099 -0.002258851 0.001800962 0.003339696 0.000639332 0.000863169 -0.002678379 0.000799589 -0.000904361 0.001864131 0.003028155 0.000055608 0.001681533 -0.002638662 0.000792040 -0.001461742 -0.000573574 0.002487281 0.002161999 -0.003348685 -0.000898748 0.001098060 0.001790789 -0.000187609 0.000483930 -0.001764336 -0.001299259 -0.003010797 0.001220342 -0.000244916 -0.000073328 -0.000169386 0.002663206 -0.001643110 0.002426963 0.000456144 -0.001393298 -0.002515802 -0.000489978 0.000886267 0.000294976 -0.001533315 0.002131586 -0.000254635 -0.001798602 -0.003358227 0.000069584 -0.001446067 -0.002216290 -0.000235546 -0.001879175 -0.000045314 0.000911127 0.001050835 -0.000500817 -0.000924925 0.000971448 0.003861205 0.001535768 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1070.74042700067 -1070.74042739373 -0.000000393057 -1070.74042739426 -0.000000000538 -1070.74042739838 -0.000000004111 -1070.74042739847 -0.000000000095 -1070.74042740 5 1.067079476275e+03 -5.070428304120e+03 1.662647735874e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT39013.700S Tue Nov 5 07:54:55 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.766034 0.484352 0.410608 -0.698345 0.390833 -0.746867 0.336426 0.305179 0.391773 -0.898696 0.402285 -0.837485 0.414903 -0.815584 0.396819 0.459783 -0.794754 0.344245 0.435898 -0.730349 0.380820 0.359813 -0.714535 0.415140 0.303763 -0.728610 0.310956 0.421598 -0.748706 0.311135 0.425627 -0.711390 0.338583 0.383799 -0.791279 0.389022 0.403745 -0.739350 0.305406 0.346195 0.433126 0.420152 -0.00000 -19.13037 -19.12912 -19.12824 -19.12512 -19.12421 -19.12262 -19.12251 -19.12151 -19.11874 -19.11668 -19.11594 -19.11492 -19.11476 -19.11191 -1.02929 -1.02472 -1.02157 -1.01693 -1.01463 -1.01266 -1.01027 -1.00967 -1.00761 -1.00097 -0.99801 -0.99447 -0.99066 -0.98813 -0.54800 -0.54355 -0.54042 -0.53673 -0.53417 -0.53293 -0.53167 -0.52870 -0.52749 -0.52636 -0.52300 -0.52208 -0.51925 -0.51676 -0.44096 -0.43621 -0.43349 -0.42481 -0.42071 -0.40743 -0.40340 -0.39802 -0.39381 -0.39099 -0.38385 -0.37941 -0.37417 -0.36524 -0.33076 -0.32998 -0.32890 -0.32619 -0.32511 -0.32410 -0.32285 -0.32182 -0.32024 -0.31942 -0.31743 -0.31559 -0.31423 -0.31232 -0.00221 0.02482 0.02951 0.04009 0.05695 0.06408 0.06669 0.07860 0.08146 0.09399 0.10025 0.10694 0.10856 0.11828 0.12422 0.12519 0.12813 0.13803 0.13970 0.14374 0.14852 0.15266 0.16061 0.16319 0.16712 0.16897 0.17349 0.17603 0.18025 0.18255 0.18650 0.19152 0.19404 0.20352 0.20528 0.20611 0.20884 0.21796 0.22077 0.22363 0.23282 0.23507 0.23874 0.24304 0.24615 0.25347 0.25394 0.26041 0.26274 0.26703 0.27083 0.27418 0.27606 0.28052 0.28257 0.28430 0.28494 0.29189 0.29517 0.29709 0.29850 0.30013 0.30279 0.30548 0.31035 0.31981 0.33002 0.34089 0.35524 0.35923 0.37021 0.38985 0.40273 0.41901 0.42890 0.44359 0.44735 0.46152 0.47320 0.48475 0.48907 0.50002 0.50526 0.50988 0.52598 0.53818 0.54319 0.54698 0.55222 0.56278 0.56979 0.57318 0.58145 0.59258 0.60047 0.60624 0.60851 0.61403 0.62293 0.62662 0.63836 0.64303 0.64486 0.64743 0.65444 0.67333 0.67548 0.68114 0.68801 0.70053 0.72216 0.73116 0.93686 0.94460 0.94736 0.95890 0.96961 0.97258 0.98358 0.99066 0.99408 0.99989 1.00606 1.00876 1.02391 1.02671 1.03119 1.03955 1.04144 1.04274 1.05173 1.05798 1.06766 1.07660 1.07790 1.07980 1.08723 1.09065 1.09450 1.10032 1.10558 1.10755 1.11412 1.12105 1.12625 1.13056 1.14070 1.14573 1.15147 1.15958 1.17305 1.17555 1.18743 1.21889 1.23913 1.24437 1.25042 1.26906 1.27435 1.27958 1.28844 1.29404 1.29830 1.30685 1.31474 1.31895 1.32368 1.33079 1.33956 1.34862 1.35475 1.36125 1.38141 1.38234 1.39057 1.39456 1.39984 1.41525 1.41872 1.42583 1.42955 1.43996 1.44444 1.45628 1.46279 1.47230 1.48803 1.49371 1.49633 1.51726 1.52147 1.53916 1.54708 1.55861 1.56777 1.58884 1.59712 1.60030 1.60151 1.61404 1.62042 1.63426 1.64287 1.65446 1.66649 1.67017 1.67586 1.69890 1.71170 1.71643 1.72199 1.72930 1.73811 1.74834 1.78178 1.79132 1.79570 1.80025 1.80934 1.82409 1.83293 1.85601 1.86320 1.89191 2.02248 2.02669 2.03222 2.03961 2.04715 2.05644 2.06497 2.07883 2.20950 2.23147 2.24283 2.25803 2.26038 2.28822 2.31489 2.31921 2.33149 2.33759 2.34238 2.37399 2.37480 2.38568 2.40808 2.42663 2.43735 2.44795 2.46830 2.50383 2.54531 2.54880 2.57966 2.58058 2.59619 2.60342 2.62281 2.65261 2.67025 2.69039 2.70226 2.71625 2.72536 2.73676 2.74148 2.74517 2.75293 2.75876 2.77802 2.79691 2.80268 2.80951 2.82530 2.85303 2.86948 2.89032 2.90027 2.91115 3.07288 3.07346 3.07794 3.08195 3.08759 3.09156 3.09677 3.10046 3.10510 3.10825 3.11430 3.11881 3.12230 3.12999 3.13366 3.13792 3.13906 3.15182 3.15542 3.16114 3.16708 3.17370 3.18391 3.19059 3.19216 3.19702 3.20721 3.21852 3.30033 3.30283 3.30430 3.30851 3.31704 3.31829 3.31994 3.32457 3.33730 3.34794 3.35350 3.36954 3.38373 3.40145 3.67930 3.68641 3.70510 3.71015 3.71472 3.71882 3.73404 3.73603 3.74187 3.74634 3.75454 3.76363 3.77380 3.83761 3.89507 3.90494 3.90720 3.91207 3.92302 3.93118 3.93373 3.93484 3.94293 3.95084 3.95915 3.96111 4.00667 4.01529 5.00234 5.00490 5.01049 5.01966 5.02529 5.02921 5.03544 5.04275 5.04438 5.04762 5.06229 5.08734 5.09159 5.20053 5.36994 5.37569 5.39667 5.40012 5.40787 5.42087 5.44013 5.44907 5.46047 5.47899 5.48209 5.51175 5.54227 5.57086 5.64863 5.65266 5.65916 5.66359 5.67058 5.67421 5.67943 5.68391 5.71288 5.71764 5.74857 5.75600 5.76561 5.82328 49.87886 49.88439 49.89173 49.89355 49.90136 49.91573 49.92460 49.93123 49.93272 49.93670 49.94720 49.96920 49.97754 49.99974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.756734 0.466578 0.412128 -0.707325 0.387898 -0.737497 0.340561 0.312696 0.375833 -0.873161 0.404118 -0.846596 0.424554 -0.789854 0.405726 0.432797 -0.781079 0.350839 0.417816 -0.743820 0.385257 0.363907 -0.723433 0.414034 0.309123 -0.724187 0.314175 0.408912 -0.749232 0.315927 0.418719 -0.719556 0.347638 0.377871 -0.807460 0.401405 0.407706 -0.729526 0.302417 0.348859 0.429152 0.412815 -0.00000 -1.90670427e-01 -1.20388419e-01 -3.89220397e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4846 -0.3060 -0.9893 1.1433 -102.5815 -115.5796 -81.8623 10.0088 1.6056 -13.3162 -2.5737 -15.5718 18.1455 10.0088 1.6056 -13.3162 -1.8185 -4.5233 25.3665 -0.9337 -27.2323 -42.2064 -35.8747 34.8449 5.1194 -27.9337 -3141.9956 -2776.4981 -926.3318 397.0225 224.8269 -49.7633 -14.6411 -2.6845 -153.1228 -1069.3299 -805.6005 -441.3570 -45.9043 -76.7971 36.8506 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1070.7404274 5.868E-9 8.716E-6 7.1484045,-11.5300235,4.381619,-3.2625835,-6.8525785,12.4674695 C01 [X(H28O14)] -0.4263699 0.1431893 -0.0068314 -0.000016207 0.000023830 0.000002957 0.000009890 -0.000001540 0.000007391 0.000008078 -0.000044200 0.000004834 0.000001987 0.000005965 -0.000001558 0.000000023 -0.000003609 0.000006946 0.000014204 0.000003606 -0.000008729 0.000002296 -0.000009027 0.000003350 0.000002607 -0.000001804 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3186,-1.2985,-1.5225;-.0188,-2.3918,1.7499;1.966,1.3169,-.8334;-3.5211,-2.2772,1.037;-2.5547,-2.2871,1.2134;.6863,1.8227,2.8358;.139,1.9203,3.6244;-3.8827,-1.6298,1.6546;.1099,1.43,2.1401;-.7748,-2.1402,1.1747;-.6762,-1.1685,1.0408;2.0688,.3808,-.5518;1.7896,-.1738,-1.3109;-.4305,.5365,.7222;.4407,.4597,.276;-1.0537,.832,.0152;1.0372,-1.1324,-2.6201;1.5719,-1.6507,-3.2335;.349,-1.7469,-2.2545;2.6296,-.1417,2.1498;2.4983,-.0136,1.189;2.0289,.5144,2.5517;1.8799,3.9398,1.5377;1.4763,3.218,2.069;2.8183,3.9253,1.7633;-.2002,1.2138,-3.3891;.4489,1.9137,-3.2461;.2751,.3819,-3.1721;1.471,-2.5752,2.7381;2.0419,-3.261,2.3706;1.9231,-1.7239,2.5274;-.872,-2.7032,-1.5453;-1.7299,-2.2646,-1.7111;-.7533,-2.6037,-.5753;-2.1034,1.2099,-1.3392;-2.5757,.3593,-1.4526;-1.457,1.2431,-2.0769;1.5571,3.0551,-1.0576;.6018,3.0353,-1.1974;-4.1059,-1.4685,-2.0541;1.6686,3.3985,-.1411;-3.5183,-1.6335,-.617; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 14H2O CONF382 water EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3186,-1.2985,-1.5225;-.0188,-2.3918,1.7499;1.966,1.3169,-.8334;-3.5211,-2.2772,1.037;-2.5547,-2.2871,1.2134;.6863,1.8227,2.8358;.139,1.9203,3.6244;-3.8827,-1.6298,1.6546;.1099,1.43,2.1401;-.7748,-2.1402,1.1747;-.6762,-1.1685,1.0408;2.0688,.3808,-.5518;1.7896,-.1738,-1.3109;-.4305,.5365,.7222;.4407,.4597,.276;-1.0537,.832,.0152;1.0372,-1.1324,-2.6201;1.5719,-1.6507,-3.2335;.349,-1.7469,-2.2545;2.6296,-.1417,2.1498;2.4983,-.0136,1.189;2.0289,.5144,2.5517;1.8799,3.9398,1.5377;1.4763,3.218,2.069;2.8183,3.9253,1.7633;-.2002,1.2138,-3.3891;.4489,1.9137,-3.2461;.2751,.3819,-3.1721;1.471,-2.5752,2.7381;2.0419,-3.261,2.3706;1.9231,-1.7239,2.5274;-.872,-2.7032,-1.5453;-1.7299,-2.2646,-1.7111;-.7533,-2.6037,-.5753;-2.1034,1.2099,-1.3392;-2.5757,.3593,-1.4526;-1.457,1.2431,-2.0769;1.5571,3.0551,-1.0576;.6018,3.0353,-1.1974;-4.1059,-1.4685,-2.0541;1.6686,3.3985,-.1411;-3.5183,-1.6335,-.617; Optimization 14H2O CONF382 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF382/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 1 1 1 1 2 2 3 4 4 4 5 6 6 6 9 10 10 11 12 12 12 13 14 14 16 17 17 17 19 20 20 20 23 23 23 26 26 26 29 29 32 32 35 35 38 38 33 36 40 42 10 29 12 5 8 42 10 7 9 24 14 11 34 14 13 15 21 17 15 16 35 18 19 28 32 21 22 31 24 25 41 27 28 37 30 31 33 34 36 37 39 41 1.869 1.8179 0.965 0.986 0.9827 1.7971 0.9829 0.9824 0.9651 1.7748 1.7864 0.9649 0.9851 1.7774 1.7609 0.9858 1.8105 1.7519 0.9807 1.8281 1.8358 1.7885 0.9819 0.9877 1.7547 0.9648 0.9924 1.7828 1.7055 0.9782 0.9761 1.7734 0.9829 0.9652 1.7765 0.9652 0.9824 1.8172 0.9651 0.9866 0.9777 0.9822 0.9796 0.9814 0.9657 0.9851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 33 33 33 36 36 40 5 5 8 7 7 9 6 2 2 2 5 5 11 3 3 3 13 13 15 9 9 9 11 11 15 13 13 13 18 18 19 21 21 22 24 24 25 27 27 28 2 2 30 19 19 33 1 16 16 36 39 1 1 1 1 1 1 4 4 4 6 6 6 9 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 29 29 29 32 32 32 33 35 35 35 38 36 40 42 40 42 42 8 42 42 9 24 24 14 5 11 34 11 34 34 13 15 21 15 21 21 11 15 16 15 16 16 18 19 28 19 28 28 22 31 31 25 41 41 28 37 37 30 31 31 33 34 34 32 36 37 37 41 97.3475 123.1511 95.1144 121.013 110.9321 106.3099 105.0928 99.7563 110.7084 106.5971 121.6914 105.5645 161.8923 137.1177 104.7732 119.4141 100.5832 90.6695 96.8832 106.6804 89.7439 120.0466 96.9703 132.773 77.7746 112.9845 97.661 128.1818 97.5232 109.4454 104.9497 121.3475 110.7323 87.206 106.6085 119.7534 110.095 103.5153 105.8174 105.479 105.1795 103.7788 109.3837 104.828 110.2669 100.8854 110.7004 100.0435 105.1208 107.8258 105.5003 103.1839 163.8875 101.0042 101.1622 105.069 104.7025 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 10 4 10 12 12 14 17 12 6 17 20 10 1 26 23 1 10 4 10 12 12 14 17 12 6 17 20 10 1 26 23 1 2 5 11 13 15 16 19 21 24 28 31 34 36 37 41 42 2 5 11 13 15 16 19 21 24 28 31 34 36 37 41 42 29 10 14 17 14 35 32 20 23 26 29 32 35 35 38 4 29 10 14 17 14 35 32 20 23 26 29 32 35 35 38 4 3 33 1 2 2 4 6 2 3 1 1 1 2 3 2 3 3 33 1 2 2 4 6 2 3 1 1 1 2 3 2 3 -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 -2 170.8635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.4266 179.7938 175.7463 181.8254 178.2845 175.9156 178.8303 173.5074 175.2778 177.1749 168.9235 173.3919 177.509 177.5318 170.0816 176.7371 174.5759 183.5693 172.7864 179.0918 185.834 178.0917 187.7065 176.9667 176.2416 182.6025 175.8858 179.9019 183.1576 181.0198 186.3596 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 33 33 36 36 40 40 36 40 42 33 33 40 40 42 42 8 8 8 42 42 42 7 7 9 9 2 2 2 5 5 5 34 34 34 5 5 11 11 34 34 7 24 6 6 6 2 2 5 5 11 11 3 3 3 13 13 13 21 21 21 3 3 3 15 15 15 21 21 21 3 3 13 13 15 15 9 9 11 11 15 15 13 13 18 18 19 19 13 13 18 18 28 28 21 21 22 22 24 25 27 27 28 28 19 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 23 23 26 26 26 26 32 32 4 4 4 4 4 4 33 33 33 35 35 35 35 35 35 10 10 10 10 10 10 23 23 23 23 14 14 14 14 14 14 14 14 14 29 29 29 29 29 29 9 9 14 14 14 32 32 32 32 32 32 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 35 35 35 35 35 35 26 26 26 26 26 26 32 32 32 32 32 32 29 29 29 29 38 38 35 35 35 35 33 33 5 8 5 8 5 8 32 32 32 16 37 16 37 16 37 2 11 34 2 11 34 25 41 25 41 9 15 16 9 15 16 9 15 16 30 31 30 31 30 31 14 14 11 15 16 19 33 19 33 19 33 9 11 16 9 11 16 9 11 16 18 19 28 18 19 28 18 19 28 22 31 22 31 22 31 36 37 36 37 36 37 27 37 27 37 27 37 33 34 33 34 33 34 2 30 2 30 39 39 16 36 16 36 1 1 34.4233 143.37 -62.7987 46.1479 160.0486 -91.0048 73.3523 -151.841 -38.5608 -55.9048 47.6991 167.6662 -88.7299 41.6148 145.2186 74.6593 -51.9281 -148.4822 -172.9695 60.4431 -36.111 104.2979 -141.9292 -135.2509 -21.478 -40.1003 61.1529 169.4605 105.9429 -152.8039 -44.4962 -162.272 -61.0189 47.2888 115.1059 -135.5887 -125.5911 -16.2856 -22.5091 86.7963 -152.357 76.9451 84.0667 -17.5026 -133.4102 -67.3171 -177.7558 143.7639 33.3253 43.274 -67.1646 -77.2784 168.0873 55.2042 176.0178 61.3835 -51.4997 43.7587 -70.8755 176.2413 107.2746 -126.0209 -16.22 -162.5116 -35.8071 73.9938 -87.6364 39.0681 148.8691 41.0633 150.1916 -126.3218 -17.1935 -40.6583 68.4701 -140.9757 111.7168 4.3011 -103.0064 106.3316 -0.9759 37.3849 -76.0653 -87.6741 158.8756 148.0529 34.6027 100.1472 -8.8096 -125.3795 125.6637 6.8485 -102.1083 -42.5438 72.1821 66.2024 -179.0718 64.776 176.1681 -63.2596 -167.1449 46.6172 -57.2682 -104.5963 6.728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00027 0.00045 0.00073 0.00087 0.00095 0.00108 0.00113 0.00126 0.00142 0.00155 0.00212 0.00228 0.00251 0.00287 0.00300 0.00321 0.00351 0.00360 0.00403 0.00418 0.00447 0.00473 0.00489 0.00538 0.00573 0.00599 0.00625 0.00635 0.00670 0.00698 0.00765 0.00783 0.00833 0.00857 0.00883 0.00907 0.00925 0.01005 0.01043 0.01053 0.01114 0.01135 0.01193 0.01206 0.01239 0.01247 0.01281 0.01308 0.01314 0.01323 0.01371 0.01393 0.01442 0.01487 0.01520 0.01568 0.01618 0.01623 0.01654 0.01707 0.01745 0.01799 0.01839 0.01846 0.01881 0.01995 0.02034 0.02088 0.02167 0.02574 0.02966 0.03036 0.03814 0.03988 0.04058 0.04315 0.04479 0.04747 0.05044 0.05240 0.05423 0.05559 0.06329 0.06389 0.08693 0.08979 0.12314 0.14362 0.22669 0.35871 0.37325 0.38144 0.39494 0.40478 0.41976 0.42248 0.43302 0.43518 0.44594 0.44622 0.45148 0.45501 0.45666 0.45975 0.46212 0.46459 0.46711 0.47677 0.48957 0.52041 0.52668 0.52690 0.52692 0.52702 0.52739 0.52814 0.52886 0.55816 1.81129 Angle between quadratic step and forces= 77.84 degrees. 1 2 3 0.00257109 0.00000658 0.00000000 0.00000444 0.00000086 0.00000086 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 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 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 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0.00029 0.00098 -0.00009 0.00061 -0.00434 -0.00457 0.00513 0.00455 0.00308 0.00251 0.00017 0.00065 3.53178 3.43592 1.82352 1.86323 1.85703 3.39548 1.85728 1.85653 1.82385 3.35376 3.37576 1.82334 1.86152 3.35848 3.32829 1.86280 3.42170 3.31044 1.85321 3.45561 3.46911 3.38077 1.85544 1.86643 3.31598 1.82327 1.87541 3.36866 3.22270 1.84858 1.84460 3.35126 1.85736 1.82392 3.35733 1.82401 1.85644 3.43471 1.82369 1.86443 1.84755 1.85610 1.85101 1.85457 1.82498 1.86159 1.69821 2.14621 1.65938 2.11531 1.93688 1.85545 1.83422 1.74148 1.93282 1.86049 2.12523 1.84471 2.82504 2.39325 1.82858 2.08396 1.75579 1.58253 1.69070 1.86195 1.56597 2.09412 1.69178 2.31825 1.35738 1.97144 1.70474 2.23757 1.70215 1.91007 1.83178 2.11749 1.93191 1.52179 1.86069 2.09014 1.92294 1.80672 1.84675 1.84006 1.83585 1.81017 1.90942 1.82926 1.92128 1.75967 1.93257 1.74649 1.83471 1.88193 1.84177 1.80084 2.86144 1.76332 1.76562 1.83401 1.82724 2.98219 2.93948 3.13802 3.06743 3.17361 3.11172 3.07042 3.12132 3.02848 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-3.12479 1.12621 3.07014 -1.09896 -2.91268 0.81671 -0.99701 -1.82537 0.11807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000004 0.014143 0.002570 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.491194e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1269.9902211422 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0439177483 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.774240 0.000000 5.936558 4.936348 0.000000 2.747738 3.575997 6.820924 0.000000 3.007730 2.594172 6.133162 0.982429 0.000000 6.691506 4.408901 3.918726 6.143936 5.479716 0.000000 6.986185 4.704549 4.855313 6.140922 5.547223 0.964870 0.000000 3.243793 3.939525 7.005787 0.965137 1.546104 5.847304 5.714680 0.000000 5.710900 3.843872 3.507078 5.305213 4.666523 0.985106 1.563461 5.053642 0.000000 3.801976 0.982676 4.847238 2.753239 1.786445 4.538528 4.829418 3.185966 3.802759 0.000000 3.683780 1.559284 4.083063 3.053346 2.193159 3.745111 4.108571 3.297185 2.928986 0.985751 0.000000 5.725984 4.164552 0.982901 6.390375 5.622368 3.932699 4.851269 6.658199 3.490626 4.173981 3.531570 0.000000 5.234881 4.190320 1.575184 6.175851 5.450855 4.732682 5.609538 6.564285 4.159690 4.076900 3.549708 0.980691 0.000000 4.092340 3.130593 2.961828 4.191429 3.567411 2.714550 3.265261 4.180890 1.760910 2.736378 1.751855 2.809630 3.093072 0.000000 4.523125 3.242608 2.071738 4.875056 4.170909 2.910450 3.665561 4.995875 2.127422 3.007367 2.117436 1.828133 2.176915 0.981895 0.000000 3.468956 3.804359 3.173962 4.098739 3.663034 3.458979 3.953856 4.092842 2.495301 3.202509 2.279592 3.205488 3.294645 0.987678 1.562044 0.000000 4.495053 4.668836 3.170753 5.955073 5.378741 6.214633 7.008469 6.536509 5.484949 4.324254 4.042156 2.762524 1.788536 4.013735 3.358179 3.895559 0.000000 5.193138 5.283408 3.837003 6.675955 6.099932 7.048787 7.863612 7.324423 6.364283 5.017870 4.853496 3.400833 2.434176 4.943823 4.248513 4.859216 0.964833 0.000000 3.766754 4.072670 3.744474 5.108121 4.555203 6.226301 6.932091 5.762158 5.427933 3.630025 3.499240 3.222430 2.332477 3.831759 3.358675 3.710799 0.992420 1.569452 0.000000 7.085587 3.498081 3.386385 6.605299 5.688282 2.847080 3.553756 6.698482 2.969743 4.066201 3.634870 2.808275 3.561370 3.444158 2.943458 4.367053 5.125309 5.690029 5.213036 0.000000 6.545228 3.508060 2.478587 6.432797 5.541010 3.060581 3.903497 6.598982 2.948397 3.903273 3.381315 1.835841 2.603333 3.016349 2.300216 3.835268 4.230270 4.805946 4.413781 0.978225 0.000000 6.962861 3.644393 3.479476 6.394526 5.536132 1.896030 2.588219 6.352099 2.165716 4.099133 3.525934 3.106617 3.930702 3.065285 2.775587 4.004574 5.517420 6.193959 5.570877 0.976119 1.534940 0.000000 7.989352 6.613575 3.536865 8.250685 7.651540 2.755295 3.385743 8.015106 3.129636 6.644178 5.733739 4.131380 5.004446 4.193531 3.971729 4.536790 6.612434 7.356202 7.004523 4.194714 4.016600 3.575446 0.000000 7.502628 5.814416 3.503991 7.499182 6.876649 1.777362 2.427311 7.238261 2.251457 5.880251 4.993239 3.907601 4.798554 3.555343 3.449036 4.038806 6.411376 7.199327 6.679358 3.553105 3.501710 2.801437 0.982878 0.000000 8.703207 6.924932 3.777948 8.898699 8.231985 3.180600 3.829097 8.704812 3.701807 7.074312 6.219341 4.299382 5.226009 4.808567 4.458165 5.255102 6.925731 7.590354 7.376558 4.089707 3.993332 3.588731 0.965181 1.547392 0.000000 4.418142 6.280351 3.351856 6.542616 6.243659 6.317122 7.057171 6.861906 5.542103 5.692767 5.052355 3.727277 3.194307 4.173108 3.796383 3.530409 2.761702 3.371888 3.217838 6.365932 5.454099 6.383652 6.002681 6.051337 6.558273 0.000000 5.242388 6.611824 2.911889 7.188143 6.823173 6.087198 6.877495 7.438800 5.418466 6.121653 5.398479 3.497589 3.146426 4.291572 3.810436 3.750209 3.164875 3.737114 3.793811 6.172231 5.252079 6.169991 5.388724 5.568410 5.895321 0.965210 0.000000 4.296503 5.657415 3.033638 6.260913 5.862141 6.191919 6.969786 6.680715 5.417136 5.134016 4.588873 3.175423 2.463027 3.960776 3.452964 3.482478 1.782838 2.411787 2.319313 5.843014 4.911006 5.987906 6.116933 6.079117 6.586465 0.982372 1.543375 0.000000 6.536361 1.797142 5.305538 5.282452 4.314438 4.468395 4.771669 5.543522 4.272233 2.770732 3.077322 4.463033 4.718344 4.166777 4.041487 5.039549 5.565947 6.043628 5.183744 2.758581 3.164945 3.145012 6.637220 5.831699 6.709765 7.395398 7.550185 6.716038 0.000000 6.909666 2.321028 5.588298 5.804599 4.839035 5.281901 5.660303 6.186655 5.078583 3.258819 3.678964 4.669533 4.811311 4.821950 4.560126 5.646545 5.517931 5.849864 5.152703 3.181856 3.485804 3.779777 7.250663 6.510699 7.253617 7.630569 7.801485 6.863999 0.965058 0.000000 6.637687 2.195804 4.532462 5.671623 4.700511 3.768723 4.203166 5.871843 3.658576 3.046552 3.045437 3.732634 4.141662 3.729290 3.469031 4.658863 5.256515 5.772097 5.034373 1.773379 2.246663 2.240905 5.749680 4.983217 5.770480 6.938553 6.981312 6.295609 0.986612 1.549670 0.000000 2.821298 3.418074 4.972206 3.723833 3.258028 6.488924 7.008898 4.522800 5.624049 2.779350 3.013544 4.375721 3.679343 3.978974 3.878694 3.868607 2.695936 3.151330 1.705457 5.698797 5.105838 5.962648 7.823564 7.323861 8.276606 4.381108 5.094467 3.671615 4.884020 4.912860 5.035719 0.000000 1.868960 3.862966 5.220865 3.280274 3.038634 6.574042 7.033736 4.045411 5.645053 3.042292 3.143969 4.772047 4.113249 3.931340 4.010206 3.609213 3.124934 3.687363 2.210262 6.198241 5.599570 6.326302 7.879105 7.391075 8.430412 4.153908 4.955958 3.627521 5.489774 5.646185 5.621516 0.977666 0.000000 3.030142 2.447698 4.778282 3.219785 2.558317 5.770697 6.237005 3.964169 4.938562 1.810528 2.162753 4.107536 3.593296 3.412976 3.396233 3.498982 3.090534 3.657937 2.183727 4.993131 4.515996 5.219268 7.363137 6.771682 7.800789 4.774511 5.383723 4.088330 3.990912 4.113852 4.190947 0.982216 1.535778 0.000000 2.793232 5.182651 4.102105 4.451508 4.352968 5.058467 5.492730 4.493579 4.129430 4.394030 3.654853 4.326003 4.131647 2.738828 3.105485 1.754709 4.121870 5.027795 3.948957 6.033298 5.391063 5.718196 5.621018 5.335027 6.420386 2.797190 3.262772 3.114881 6.612626 7.136840 6.306328 4.107417 3.514202 4.116919 0.000000 1.817913 4.935839 4.682751 3.747384 3.756527 5.583275 5.965136 3.913978 4.611580 4.048892 3.487069 4.731145 4.400056 3.059950 3.478120 2.166728 4.079360 4.941076 3.692283 6.350109 5.732608 6.104163 6.451004 6.082227 7.221768 3.181720 3.844619 3.329368 6.522979 7.003285 6.357644 3.505707 2.768905 3.587448 0.979552 0.000000 3.198855 5.470484 3.642689 5.133224 4.949157 5.391157 5.959125 5.297358 4.502600 4.741893 4.018249 3.937154 3.624242 3.064045 3.122766 2.170001 3.487004 4.345831 3.497650 6.040185 5.281106 5.840093 5.610095 5.449169 6.341884 1.817213 2.334317 2.222963 6.807173 7.232621 6.436503 4.024769 3.537316 4.189021 0.981405 1.556450 0.000000 6.553090 6.327327 1.799715 7.655736 7.113707 4.175628 5.021989 7.674413 3.867911 6.116555 5.218298 2.769416 3.247153 3.669083 3.124317 3.593007 4.499618 5.184551 5.094260 4.653821 3.917900 4.439053 2.760952 3.131903 3.210196 3.451760 2.705652 3.641528 6.790822 7.202925 5.985449 6.268768 6.287385 6.131275 4.108956 4.950184 3.661616 0.000000 5.852890 6.206835 2.224070 7.086135 6.641031 4.212364 4.970627 7.071569 3.735964 5.857198 4.930993 3.100814 3.423691 3.315778 2.971617 3.010866 4.425211 5.200479 4.904100 5.040769 4.311252 4.737841 3.151664 3.386385 3.804060 2.960494 2.340610 3.323619 6.908009 7.378899 6.186249 5.934924 5.812833 5.832702 3.266482 4.162043 2.867728 0.965735 0.000000 0.964967 5.659245 6.790896 3.248153 3.708456 7.596543 7.857980 3.718875 6.615510 4.687492 4.629364 6.618408 6.081553 5.023534 5.460638 4.346268 5.185030 5.801819 4.468060 8.049795 7.499941 7.923357 8.830642 8.373995 9.571235 4.922492 5.797029 4.885399 7.435829 7.783694 7.576519 3.498735 2.529157 3.836027 3.419725 2.458380 3.790740 7.316105 6.571088 0.000000 6.988764 6.320682 2.213812 7.780457 7.210957 3.508511 4.324754 7.702309 3.392351 6.195029 5.268109 3.071709 3.760908 3.652780 3.212241 3.744643 5.203167 5.921767 5.716928 4.324937 3.754945 3.962186 1.776521 2.225720 2.285994 4.337687 3.651557 4.497681 6.634260 7.127250 5.781402 6.757080 6.788659 6.486936 4.522565 5.382551 4.261803 0.985120 1.544675 7.790501 0.000000 0.985971 4.292303 6.231326 1.774815 2.169350 6.445579 6.632839 2.300629 5.490933 3.315721 3.322964 5.939483 5.548542 4.004576 4.566471 3.542966 5.001611 5.723340 4.201241 6.904847 6.487302 6.739787 8.052639 7.463095 8.758855 5.176993 5.935743 4.998066 6.085794 6.518458 6.285242 3.001467 2.189450 2.930590 3.257006 2.357469 3.828212 6.923667 6.253704 1.561309 7.242345 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5852,-.9565,-1.1404;-1.0354,2.7081,.5515;1.912,-1.2156,1.0858;-3.5283,1.708,-1.8092;-2.8326,1.9554,-1.1612;2.6102,1.5244,-1.6273;2.5715,2.0931,-2.4058;-3.1323,1.865,-2.6753;1.7337,1.0799,-1.5596;-1.5611,2.0165,.0921;-.8902,1.4104,-.3009;1.4479,-.483,1.5484;.6403,-.8696,1.9485;.3077,.2827,-.9026;.6894,.0256,-.0352;-.1437,-.5311,-1.2335;-.9345,-1.5609,2.4392;-1.1275,-1.7646,3.3624;-1.683,-.9983,2.1105;2.3654,2.1398,1.1417;2.046,1.2433,1.3676;2.5365,2.0859,.1822;4.3915,-.5592,-1.3495;3.8158,.227,-1.4779;5.0816,-.2702,-.7398;-.4452,-3.5444,.581;.5023,-3.722,.6277;-.6127,-2.8851,1.2896;.1615,3.7859,1.3486;-.038,3.8816,2.2879;.962,3.2104,1.3128;-2.9013,-.0174,1.4306;-3.2346,-.4668,.6289;-2.435,.7681,1.0697;-1.0384,-1.9791,-1.66;-1.9592,-1.6817,-1.5075;-.8293,-2.5626,-.8991;2.7272,-2.3426,-.0563;2.0311,-2.5424,-.6952;-4.3992,-1.3963,-1.4148;3.3339,-1.729,-.5314;-3.6428,-.0318,-1.4778; 0.3466848 0.2630455 0.2100636 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.21D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74042739844 -1070.74042740 1 1.067079432122e+03 -5.070428305019e+03 1.662647780926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12846 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=6503340191. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 113526 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.84D-14 1.00D-09 XBig12= 6.07D+01 1.34D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.84D-14 1.00D-09 XBig12= 1.95D+00 1.57D-01. 126 vectors produced by pass 2 Test12= 2.84D-14 1.00D-09 XBig12= 1.94D-02 1.30D-02. 126 vectors produced by pass 3 Test12= 2.84D-14 1.00D-09 XBig12= 5.57D-05 7.08D-04. 126 vectors produced by pass 4 Test12= 2.84D-14 1.00D-09 XBig12= 8.69D-08 2.08D-05. 71 vectors produced by pass 5 Test12= 2.84D-14 1.00D-09 XBig12= 9.56D-11 6.00D-07. 5 vectors produced by pass 6 Test12= 2.84D-14 1.00D-09 XBig12= 7.42D-14 2.60D-08. 2 vectors produced by pass 7 Test12= 2.84D-14 1.00D-09 XBig12= 8.30D-17 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 708 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.563 0.080 158.174 0.092 -0.349 153.309 145.965 0.765 145.294 0.569 -0.439 143.565 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14253.400S Tue Nov 5 08:25:34 2024 -19.13037 -19.12912 -19.12824 -19.12512 -19.12421 -19.12262 -19.12250 -19.12151 -19.11874 -19.11668 -19.11594 -19.11492 -19.11476 -19.11191 -1.02929 -1.02472 -1.02157 -1.01693 -1.01463 -1.01266 -1.01027 -1.00967 -1.00761 -1.00097 -0.99801 -0.99447 -0.99066 -0.98813 -0.54800 -0.54355 -0.54042 -0.53673 -0.53417 -0.53293 -0.53167 -0.52870 -0.52749 -0.52636 -0.52300 -0.52208 -0.51925 -0.51676 -0.44096 -0.43621 -0.43349 -0.42481 -0.42071 -0.40743 -0.40340 -0.39802 -0.39381 -0.39099 -0.38385 -0.37941 -0.37417 -0.36524 -0.33076 -0.32998 -0.32890 -0.32619 -0.32511 -0.32410 -0.32285 -0.32182 -0.32024 -0.31942 -0.31743 -0.31559 -0.31423 -0.31232 -0.00221 0.02482 0.02951 0.04009 0.05695 0.06408 0.06669 0.07860 0.08146 0.09399 0.10025 0.10694 0.10856 0.11828 0.12422 0.12519 0.12813 0.13803 0.13970 0.14374 0.14852 0.15266 0.16061 0.16319 0.16712 0.16897 0.17349 0.17603 0.18025 0.18255 0.18650 0.19152 0.19404 0.20352 0.20528 0.20611 0.20884 0.21796 0.22077 0.22363 0.23282 0.23507 0.23874 0.24304 0.24615 0.25347 0.25394 0.26041 0.26274 0.26703 0.27083 0.27418 0.27606 0.28052 0.28257 0.28430 0.28494 0.29189 0.29517 0.29709 0.29850 0.30013 0.30279 0.30548 0.31035 0.31981 0.33002 0.34089 0.35524 0.35923 0.37021 0.38985 0.40273 0.41901 0.42890 0.44359 0.44735 0.46152 0.47320 0.48475 0.48907 0.50002 0.50526 0.50988 0.52598 0.53818 0.54319 0.54698 0.55222 0.56278 0.56979 0.57318 0.58145 0.59258 0.60047 0.60624 0.60851 0.61403 0.62293 0.62662 0.63836 0.64303 0.64486 0.64743 0.65444 0.67333 0.67548 0.68114 0.68801 0.70053 0.72216 0.73116 0.93686 0.94460 0.94736 0.95890 0.96961 0.97258 0.98358 0.99066 0.99408 0.99989 1.00606 1.00876 1.02391 1.02671 1.03119 1.03955 1.04144 1.04274 1.05173 1.05798 1.06766 1.07660 1.07790 1.07980 1.08723 1.09065 1.09450 1.10032 1.10558 1.10755 1.11412 1.12105 1.12625 1.13056 1.14070 1.14573 1.15147 1.15958 1.17305 1.17555 1.18743 1.21889 1.23913 1.24437 1.25042 1.26906 1.27435 1.27958 1.28844 1.29404 1.29830 1.30685 1.31474 1.31895 1.32368 1.33079 1.33956 1.34862 1.35475 1.36125 1.38141 1.38234 1.39057 1.39456 1.39984 1.41525 1.41872 1.42583 1.42955 1.43996 1.44444 1.45628 1.46279 1.47230 1.48803 1.49371 1.49633 1.51726 1.52147 1.53916 1.54708 1.55861 1.56777 1.58884 1.59712 1.60030 1.60151 1.61404 1.62042 1.63426 1.64287 1.65446 1.66649 1.67017 1.67586 1.69890 1.71170 1.71643 1.72199 1.72930 1.73811 1.74834 1.78178 1.79132 1.79570 1.80025 1.80934 1.82409 1.83293 1.85601 1.86320 1.89191 2.02248 2.02669 2.03222 2.03961 2.04715 2.05644 2.06497 2.07883 2.20950 2.23147 2.24283 2.25803 2.26038 2.28822 2.31489 2.31921 2.33149 2.33759 2.34238 2.37399 2.37480 2.38568 2.40808 2.42663 2.43735 2.44795 2.46830 2.50383 2.54531 2.54880 2.57966 2.58058 2.59619 2.60342 2.62281 2.65261 2.67025 2.69039 2.70226 2.71625 2.72536 2.73676 2.74148 2.74517 2.75293 2.75876 2.77802 2.79691 2.80268 2.80951 2.82530 2.85303 2.86948 2.89032 2.90027 2.91115 3.07288 3.07346 3.07794 3.08195 3.08759 3.09156 3.09677 3.10046 3.10510 3.10825 3.11430 3.11881 3.12230 3.12999 3.13366 3.13792 3.13906 3.15182 3.15542 3.16114 3.16708 3.17370 3.18391 3.19059 3.19216 3.19703 3.20721 3.21852 3.30033 3.30283 3.30430 3.30851 3.31704 3.31829 3.31994 3.32457 3.33730 3.34794 3.35350 3.36954 3.38373 3.40145 3.67930 3.68641 3.70510 3.71015 3.71472 3.71882 3.73404 3.73603 3.74187 3.74634 3.75454 3.76363 3.77380 3.83761 3.89507 3.90494 3.90720 3.91207 3.92302 3.93118 3.93373 3.93484 3.94293 3.95084 3.95915 3.96111 4.00667 4.01529 5.00234 5.00491 5.01049 5.01966 5.02529 5.02921 5.03544 5.04275 5.04438 5.04762 5.06229 5.08734 5.09159 5.20053 5.36994 5.37569 5.39667 5.40012 5.40787 5.42087 5.44013 5.44907 5.46047 5.47899 5.48209 5.51175 5.54227 5.57086 5.64863 5.65266 5.65916 5.66359 5.67058 5.67421 5.67943 5.68391 5.71288 5.71764 5.74857 5.75601 5.76561 5.82328 49.87886 49.88439 49.89173 49.89355 49.90136 49.91573 49.92460 49.93123 49.93272 49.93670 49.94720 49.96920 49.97754 49.99974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.756735 0.466578 0.412127 -0.707325 0.387898 -0.737496 0.340561 0.312696 0.375832 -0.873161 0.404119 -0.846595 0.424554 -0.789855 0.405726 0.432797 -0.781078 0.350839 0.417816 -0.743820 0.385257 0.363907 -0.723433 0.414034 0.309123 -0.724187 0.314175 0.408912 -0.749231 0.315927 0.418718 -0.719555 0.347637 0.377871 -0.807458 0.401404 0.407705 -0.729525 0.302417 0.348859 0.429151 0.412815 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 O O O O O O O O O O O O O O 0.004939 -0.006731 -0.021103 -0.002464 -0.009914 0.048668 -0.012424 0.005344 -0.000277 -0.001100 -0.014586 0.005953 0.001651 0.002043 -0.00000 -1.90669357e-01 -1.20388798e-01 -3.89219824e-01 1.57563382e+02 7.98295206e-02 1.58173657e+02 9.15881825e-02 -3.48750034e-01 1.53308730e+02 -5.5649 -0.0007 -0.0004 0.0008 4.1260 7.0209 16.1487 30.1760 37.4249 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9727 30.0319 37.2372 39.1528 47.8082 51.3154 53.2144 54.9679 61.5572 62.9940 68.4461 73.6071 76.5981 79.6764 88.8370 98.7520 138.8934 144.1478 159.2372 168.5872 172.1613 186.8300 192.3659 197.5639 200.8361 206.0525 217.4500 222.1569 224.5959 229.4633 232.7769 244.4214 248.6112 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF382/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 14H2O CONF382 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1269.9902211422 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0439177483 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.774240 0.000000 5.936558 4.936348 0.000000 2.747738 3.575997 6.820924 0.000000 3.007730 2.594172 6.133162 0.982429 0.000000 6.691506 4.408901 3.918726 6.143936 5.479716 0.000000 6.986185 4.704549 4.855313 6.140922 5.547223 0.964870 0.000000 3.243793 3.939525 7.005787 0.965137 1.546104 5.847304 5.714680 0.000000 5.710900 3.843872 3.507078 5.305213 4.666523 0.985106 1.563461 5.053642 0.000000 3.801976 0.982676 4.847238 2.753239 1.786445 4.538528 4.829418 3.185966 3.802759 0.000000 3.683780 1.559284 4.083063 3.053346 2.193159 3.745111 4.108571 3.297185 2.928986 0.985751 0.000000 5.725984 4.164552 0.982901 6.390375 5.622368 3.932699 4.851269 6.658199 3.490626 4.173981 3.531570 0.000000 5.234881 4.190320 1.575184 6.175851 5.450855 4.732682 5.609538 6.564285 4.159690 4.076900 3.549708 0.980691 0.000000 4.092340 3.130593 2.961828 4.191429 3.567411 2.714550 3.265261 4.180890 1.760910 2.736378 1.751855 2.809630 3.093072 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3.060581 3.903497 6.598982 2.948397 3.903273 3.381315 1.835841 2.603333 3.016349 2.300216 3.835268 4.230270 4.805946 4.413781 0.978225 0.000000 6.962861 3.644393 3.479476 6.394526 5.536132 1.896030 2.588219 6.352099 2.165716 4.099133 3.525934 3.106617 3.930702 3.065285 2.775587 4.004574 5.517420 6.193959 5.570877 0.976119 1.534940 0.000000 7.989352 6.613575 3.536865 8.250685 7.651540 2.755295 3.385743 8.015106 3.129636 6.644178 5.733739 4.131380 5.004446 4.193531 3.971729 4.536790 6.612434 7.356202 7.004523 4.194714 4.016600 3.575446 0.000000 7.502628 5.814416 3.503991 7.499182 6.876649 1.777362 2.427311 7.238261 2.251457 5.880251 4.993239 3.907601 4.798554 3.555343 3.449036 4.038806 6.411376 7.199327 6.679358 3.553105 3.501710 2.801437 0.982878 0.000000 8.703207 6.924932 3.777948 8.898699 8.231985 3.180600 3.829097 8.704812 3.701807 7.074312 6.219341 4.299382 5.226009 4.808567 4.458165 5.255102 6.925731 7.590354 7.376558 4.089707 3.993332 3.588731 0.965181 1.547392 0.000000 4.418142 6.280351 3.351856 6.542616 6.243659 6.317122 7.057171 6.861906 5.542103 5.692767 5.052355 3.727277 3.194307 4.173108 3.796383 3.530409 2.761702 3.371888 3.217838 6.365932 5.454099 6.383652 6.002681 6.051337 6.558273 0.000000 5.242388 6.611824 2.911889 7.188143 6.823173 6.087198 6.877495 7.438800 5.418466 6.121653 5.398479 3.497589 3.146426 4.291572 3.810436 3.750209 3.164875 3.737114 3.793811 6.172231 5.252079 6.169991 5.388724 5.568410 5.895321 0.965210 0.000000 4.296503 5.657415 3.033638 6.260913 5.862141 6.191919 6.969786 6.680715 5.417136 5.134016 4.588873 3.175423 2.463027 3.960776 3.452964 3.482478 1.782838 2.411787 2.319313 5.843014 4.911006 5.987906 6.116933 6.079117 6.586465 0.982372 1.543375 0.000000 6.536361 1.797142 5.305538 5.282452 4.314438 4.468395 4.771669 5.543522 4.272233 2.770732 3.077322 4.463033 4.718344 4.166777 4.041487 5.039549 5.565947 6.043628 5.183744 2.758581 3.164945 3.145012 6.637220 5.831699 6.709765 7.395398 7.550185 6.716038 0.000000 6.909666 2.321028 5.588298 5.804599 4.839035 5.281901 5.660303 6.186655 5.078583 3.258819 3.678964 4.669533 4.811311 4.821950 4.560126 5.646545 5.517931 5.849864 5.152703 3.181856 3.485804 3.779777 7.250663 6.510699 7.253617 7.630569 7.801485 6.863999 0.965058 0.000000 6.637687 2.195804 4.532462 5.671623 4.700511 3.768723 4.203166 5.871843 3.658576 3.046552 3.045437 3.732634 4.141662 3.729290 3.469031 4.658863 5.256515 5.772097 5.034373 1.773379 2.246663 2.240905 5.749680 4.983217 5.770480 6.938553 6.981312 6.295609 0.986612 1.549670 0.000000 2.821298 3.418074 4.972206 3.723833 3.258028 6.488924 7.008898 4.522800 5.624049 2.779350 3.013544 4.375721 3.679343 3.978974 3.878694 3.868607 2.695936 3.151330 1.705457 5.698797 5.105838 5.962648 7.823564 7.323861 8.276606 4.381108 5.094467 3.671615 4.884020 4.912860 5.035719 0.000000 1.868960 3.862966 5.220865 3.280274 3.038634 6.574042 7.033736 4.045411 5.645053 3.042292 3.143969 4.772047 4.113249 3.931340 4.010206 3.609213 3.124934 3.687363 2.210262 6.198241 5.599570 6.326302 7.879105 7.391075 8.430412 4.153908 4.955958 3.627521 5.489774 5.646185 5.621516 0.977666 0.000000 3.030142 2.447698 4.778282 3.219785 2.558317 5.770697 6.237005 3.964169 4.938562 1.810528 2.162753 4.107536 3.593296 3.412976 3.396233 3.498982 3.090534 3.657937 2.183727 4.993131 4.515996 5.219268 7.363137 6.771682 7.800789 4.774511 5.383723 4.088330 3.990912 4.113852 4.190947 0.982216 1.535778 0.000000 2.793232 5.182651 4.102105 4.451508 4.352968 5.058467 5.492730 4.493579 4.129430 4.394030 3.654853 4.326003 4.131647 2.738828 3.105485 1.754709 4.121870 5.027795 3.948957 6.033298 5.391063 5.718196 5.621018 5.335027 6.420386 2.797190 3.262772 3.114881 6.612626 7.136840 6.306328 4.107417 3.514202 4.116919 0.000000 1.817913 4.935839 4.682751 3.747384 3.756527 5.583275 5.965136 3.913978 4.611580 4.048892 3.487069 4.731145 4.400056 3.059950 3.478120 2.166728 4.079360 4.941076 3.692283 6.350109 5.732608 6.104163 6.451004 6.082227 7.221768 3.181720 3.844619 3.329368 6.522979 7.003285 6.357644 3.505707 2.768905 3.587448 0.979552 0.000000 3.198855 5.470484 3.642689 5.133224 4.949157 5.391157 5.959125 5.297358 4.502600 4.741893 4.018249 3.937154 3.624242 3.064045 3.122766 2.170001 3.487004 4.345831 3.497650 6.040185 5.281106 5.840093 5.610095 5.449169 6.341884 1.817213 2.334317 2.222963 6.807173 7.232621 6.436503 4.024769 3.537316 4.189021 0.981405 1.556450 0.000000 6.553090 6.327327 1.799715 7.655736 7.113707 4.175628 5.021989 7.674413 3.867911 6.116555 5.218298 2.769416 3.247153 3.669083 3.124317 3.593007 4.499618 5.184551 5.094260 4.653821 3.917900 4.439053 2.760952 3.131903 3.210196 3.451760 2.705652 3.641528 6.790822 7.202925 5.985449 6.268768 6.287385 6.131275 4.108956 4.950184 3.661616 0.000000 5.852890 6.206835 2.224070 7.086135 6.641031 4.212364 4.970627 7.071569 3.735964 5.857198 4.930993 3.100814 3.423691 3.315778 2.971617 3.010866 4.425211 5.200479 4.904100 5.040769 4.311252 4.737841 3.151664 3.386385 3.804060 2.960494 2.340610 3.323619 6.908009 7.378899 6.186249 5.934924 5.812833 5.832702 3.266482 4.162043 2.867728 0.965735 0.000000 0.964967 5.659245 6.790896 3.248153 3.708456 7.596543 7.857980 3.718875 6.615510 4.687492 4.629364 6.618408 6.081553 5.023534 5.460638 4.346268 5.185030 5.801819 4.468060 8.049795 7.499941 7.923357 8.830642 8.373995 9.571235 4.922492 5.797029 4.885399 7.435829 7.783694 7.576519 3.498735 2.529157 3.836027 3.419725 2.458380 3.790740 7.316105 6.571088 0.000000 6.988764 6.320682 2.213812 7.780457 7.210957 3.508511 4.324754 7.702309 3.392351 6.195029 5.268109 3.071709 3.760908 3.652780 3.212241 3.744643 5.203167 5.921767 5.716928 4.324937 3.754945 3.962186 1.776521 2.225720 2.285994 4.337687 3.651557 4.497681 6.634260 7.127250 5.781402 6.757080 6.788659 6.486936 4.522565 5.382551 4.261803 0.985120 1.544675 7.790501 0.000000 0.985971 4.292303 6.231326 1.774815 2.169350 6.445579 6.632839 2.300629 5.490933 3.315721 3.322964 5.939483 5.548542 4.004576 4.566471 3.542966 5.001611 5.723340 4.201241 6.904847 6.487302 6.739787 8.052639 7.463095 8.758855 5.176993 5.935743 4.998066 6.085794 6.518458 6.285242 3.001467 2.189450 2.930590 3.257006 2.357469 3.828212 6.923667 6.253704 1.561309 7.242345 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 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0.3466848 0.2630455 0.2100636 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.21D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74042739845 -1070.74042740 1 1.067079497457e+03 -5.070428326088e+03 1.662647736660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT181.200S Tue Nov 5 08:25:58 2024 -19.13037 -19.12912 -19.12824 -19.12512 -19.12421 -19.12262 -19.12251 -19.12151 -19.11874 -19.11668 -19.11594 -19.11492 -19.11476 -19.11192 -1.02929 -1.02472 -1.02157 -1.01693 -1.01463 -1.01266 -1.01027 -1.00967 -1.00761 -1.00097 -0.99801 -0.99447 -0.99066 -0.98813 -0.54800 -0.54355 -0.54042 -0.53673 -0.53417 -0.53293 -0.53167 -0.52870 -0.52749 -0.52636 -0.52300 -0.52208 -0.51925 -0.51676 -0.44096 -0.43621 -0.43349 -0.42481 -0.42071 -0.40743 -0.40340 -0.39802 -0.39381 -0.39099 -0.38385 -0.37941 -0.37417 -0.36524 -0.33076 -0.32998 -0.32890 -0.32619 -0.32511 -0.32410 -0.32285 -0.32182 -0.32024 -0.31942 -0.31743 -0.31559 -0.31423 -0.31232 -0.00221 0.02482 0.02951 0.04009 0.05695 0.06408 0.06669 0.07860 0.08146 0.09399 0.10025 0.10694 0.10856 0.11828 0.12422 0.12519 0.12813 0.13803 0.13970 0.14374 0.14852 0.15266 0.16061 0.16319 0.16712 0.16897 0.17349 0.17603 0.18025 0.18255 0.18650 0.19152 0.19404 0.20352 0.20528 0.20611 0.20884 0.21796 0.22077 0.22363 0.23282 0.23507 0.23874 0.24304 0.24615 0.25347 0.25394 0.26041 0.26274 0.26703 0.27083 0.27418 0.27606 0.28052 0.28257 0.28430 0.28494 0.29189 0.29517 0.29709 0.29850 0.30013 0.30279 0.30548 0.31035 0.31981 0.33002 0.34089 0.35524 0.35923 0.37021 0.38985 0.40273 0.41901 0.42890 0.44359 0.44735 0.46152 0.47320 0.48475 0.48907 0.50002 0.50526 0.50988 0.52598 0.53818 0.54319 0.54698 0.55222 0.56278 0.56979 0.57318 0.58145 0.59258 0.60047 0.60624 0.60851 0.61403 0.62293 0.62662 0.63836 0.64303 0.64486 0.64743 0.65444 0.67333 0.67548 0.68114 0.68801 0.70053 0.72216 0.73116 0.93686 0.94460 0.94736 0.95890 0.96961 0.97257 0.98358 0.99066 0.99408 0.99989 1.00606 1.00876 1.02391 1.02671 1.03119 1.03955 1.04144 1.04274 1.05173 1.05798 1.06766 1.07660 1.07790 1.07980 1.08723 1.09065 1.09450 1.10032 1.10558 1.10755 1.11412 1.12105 1.12625 1.13056 1.14070 1.14573 1.15147 1.15958 1.17305 1.17555 1.18743 1.21889 1.23913 1.24437 1.25042 1.26906 1.27435 1.27958 1.28844 1.29404 1.29829 1.30685 1.31474 1.31895 1.32368 1.33079 1.33956 1.34862 1.35475 1.36125 1.38141 1.38234 1.39057 1.39456 1.39984 1.41525 1.41872 1.42583 1.42955 1.43996 1.44444 1.45628 1.46279 1.47230 1.48803 1.49371 1.49633 1.51726 1.52147 1.53916 1.54708 1.55861 1.56777 1.58884 1.59712 1.60030 1.60151 1.61404 1.62042 1.63426 1.64287 1.65446 1.66649 1.67017 1.67586 1.69890 1.71170 1.71643 1.72199 1.72930 1.73811 1.74834 1.78178 1.79132 1.79570 1.80025 1.80934 1.82409 1.83293 1.85601 1.86320 1.89191 2.02248 2.02669 2.03222 2.03961 2.04715 2.05644 2.06497 2.07883 2.20950 2.23147 2.24283 2.25803 2.26038 2.28822 2.31489 2.31921 2.33149 2.33759 2.34238 2.37399 2.37480 2.38568 2.40808 2.42663 2.43735 2.44795 2.46830 2.50383 2.54531 2.54880 2.57966 2.58058 2.59619 2.60342 2.62281 2.65261 2.67025 2.69039 2.70226 2.71625 2.72536 2.73676 2.74148 2.74517 2.75293 2.75876 2.77802 2.79691 2.80268 2.80951 2.82530 2.85303 2.86948 2.89032 2.90027 2.91115 3.07288 3.07346 3.07794 3.08195 3.08759 3.09156 3.09677 3.10046 3.10510 3.10825 3.11430 3.11881 3.12230 3.12999 3.13366 3.13792 3.13906 3.15182 3.15542 3.16114 3.16708 3.17370 3.18391 3.19059 3.19216 3.19702 3.20721 3.21852 3.30033 3.30283 3.30430 3.30851 3.31704 3.31829 3.31994 3.32457 3.33730 3.34794 3.35350 3.36954 3.38373 3.40145 3.67930 3.68641 3.70510 3.71015 3.71472 3.71882 3.73404 3.73603 3.74187 3.74634 3.75454 3.76363 3.77380 3.83761 3.89507 3.90494 3.90720 3.91207 3.92302 3.93118 3.93373 3.93484 3.94293 3.95084 3.95915 3.96111 4.00667 4.01529 5.00234 5.00490 5.01049 5.01966 5.02529 5.02921 5.03544 5.04275 5.04438 5.04762 5.06229 5.08734 5.09159 5.20053 5.36994 5.37569 5.39667 5.40012 5.40787 5.42087 5.44013 5.44907 5.46047 5.47899 5.48209 5.51175 5.54227 5.57086 5.64863 5.65266 5.65916 5.66359 5.67058 5.67421 5.67943 5.68391 5.71288 5.71764 5.74857 5.75600 5.76561 5.82328 49.87886 49.88439 49.89173 49.89355 49.90136 49.91573 49.92460 49.93123 49.93272 49.93670 49.94720 49.96920 49.97754 49.99974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.756734 0.466578 0.412128 -0.707326 0.387898 -0.737497 0.340562 0.312697 0.375833 -0.873160 0.404118 -0.846596 0.424554 -0.789854 0.405726 0.432797 -0.781079 0.350839 0.417816 -0.743819 0.385257 0.363907 -0.723433 0.414033 0.309123 -0.724187 0.314175 0.408912 -0.749232 0.315927 0.418719 -0.719556 0.347638 0.377871 -0.807460 0.401405 0.407706 -0.729527 0.302418 0.348859 0.429152 0.412814 -0.00000 -0.4846 -0.3060 -0.9893 1.1433 -102.5814 -115.5796 -81.8623 10.0089 1.6056 -13.3162 -2.5737 -15.5718 18.1455 10.0089 1.6056 -13.3162 -1.8184 -4.5233 25.3665 -0.9337 -27.2323 -42.2064 -35.8747 34.8449 5.1194 -27.9337 -3141.9954 -2776.4977 -926.3315 397.0224 224.8268 -49.7633 -14.6411 -2.6845 -153.1228 -1069.3298 -805.6004 -441.3568 -45.9042 -76.7971 36.8506 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2O CONF382 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7404274 RMSD=8.744e-09 Dipole=-0.4263704,0.1431891,-0.0068313 Quadrupole=7.1484005,-11.5300217,4.3816212,-3.2625872,-6.8525762,12.4674726 PG=C01 [X(H28O14)] 0 -3.3186382937 -1.2984567963 -1.5225398654 0 -0.0187953558 -2.3918055638 1.7499193192 0 1.9660348596 1.316890032 -0.8334038054 0 -3.5211252297 -2.2772476891 1.0369580058 0 -2.5547216169 -2.2871395429 1.2134018449 0 0.6863148555 1.8227107705 2.8357754699 0 0.1390264705 1.9202939319 3.6243991467 0 -3.8827386933 -1.6297580342 1.6546007044 0 0.1099037299 1.4300487787 2.1400738751 0 -0.7747533215 -2.1401674402 1.1747172225 0 -0.6761866607 -1.1685392729 1.0408182816 0 2.068812432 0.3808140763 -0.5518124732 0 1.7896167395 -0.17376766 -1.3109195335 0 -0.4305127722 0.5364925879 0.7222188741 0 0.4407468243 0.4596599649 0.2759891374 0 -1.0536903856 0.8320143502 0.0152368199 0 1.0372053712 -1.1323598287 -2.620056035 0 1.5718694797 -1.650691126 -3.2335465538 0 0.3489992124 -1.7468887503 -2.254509386 0 2.6295749993 -0.141745103 2.1498324732 0 2.4983003677 -0.013560347 1.1889688139 0 2.0288716915 0.5143686003 2.5516757033 0 1.8799261776 3.9397986658 1.5377453771 0 1.4763379854 3.2180257576 2.0689796806 0 2.8182683246 3.9252800392 1.7633040696 0 -0.2002133026 1.2137724825 -3.3891173013 0 0.4488704857 1.9136794168 -3.2461098431 0 0.2751354779 0.3818995799 -3.1721241795 0 1.4710332385 -2.5751555962 2.7381063905 0 2.0418629977 -3.2610479549 2.3706270033 0 1.9231137471 -1.7239072448 2.5273882877 0 -0.8720466109 -2.7032333268 -1.5452598508 0 -1.7299173317 -2.2646017073 -1.7110611971 0 -0.7532842163 -2.6036576251 -0.5753481031 0 -2.1033640319 1.2098550874 -1.3391721981 0 -2.5757351913 0.3592561395 -1.4526150258 0 -1.457029309 1.2431422892 -2.0769380389 0 1.5571289835 3.0551332656 -1.0576404253 0 0.6017690299 3.0352500985 -1.1974133055 0 -4.1058702832 -1.4684677268 -2.0540684879 0 1.6686227606 3.3985168281 -0.1410608068 0 -3.5183063938 -1.6334634404 -0.6169777083 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3186,-1.2985,-1.5225;-.0188,-2.3918,1.7499;1.966,1.3169,-.8334;-3.5211,-2.2772,1.037;-2.5547,-2.2871,1.2134;.6863,1.8227,2.8358;.139,1.9203,3.6244;-3.8827,-1.6298,1.6546;.1099,1.43,2.1401;-.7748,-2.1402,1.1747;-.6762,-1.1685,1.0408;2.0688,.3808,-.5518;1.7896,-.1738,-1.3109;-.4305,.5365,.7222;.4407,.4597,.276;-1.0537,.832,.0152;1.0372,-1.1324,-2.6201;1.5719,-1.6507,-3.2335;.349,-1.7469,-2.2545;2.6296,-.1417,2.1498;2.4983,-.0136,1.189;2.0289,.5144,2.5517;1.8799,3.9398,1.5377;1.4763,3.218,2.069;2.8183,3.9253,1.7633;-.2002,1.2138,-3.3891;.4489,1.9137,-3.2461;.2751,.3819,-3.1721;1.471,-2.5752,2.7381;2.0419,-3.261,2.3706;1.9231,-1.7239,2.5274;-.872,-2.7032,-1.5453;-1.7299,-2.2646,-1.7111;-.7533,-2.6037,-.5753;-2.1034,1.2099,-1.3392;-2.5757,.3593,-1.4526;-1.457,1.2431,-2.0769;1.5571,3.0551,-1.0576;.6018,3.0353,-1.1974;-4.1059,-1.4685,-2.0541;1.6686,3.3985,-.1411;-3.5183,-1.6335,-.617; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF382/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 14H2O CONF382 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 490 A 476 A 476 728 490 70 70 1269.9902211422 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0439177483 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.774240 0.000000 5.936558 4.936348 0.000000 2.747738 3.575997 6.820924 0.000000 3.007730 2.594172 6.133162 0.982429 0.000000 6.691506 4.408901 3.918726 6.143936 5.479716 0.000000 6.986185 4.704549 4.855313 6.140922 5.547223 0.964870 0.000000 3.243793 3.939525 7.005787 0.965137 1.546104 5.847304 5.714680 0.000000 5.710900 3.843872 3.507078 5.305213 4.666523 0.985106 1.563461 5.053642 0.000000 3.801976 0.982676 4.847238 2.753239 1.786445 4.538528 4.829418 3.185966 3.802759 0.000000 3.683780 1.559284 4.083063 3.053346 2.193159 3.745111 4.108571 3.297185 2.928986 0.985751 0.000000 5.725984 4.164552 0.982901 6.390375 5.622368 3.932699 4.851269 6.658199 3.490626 4.173981 3.531570 0.000000 5.234881 4.190320 1.575184 6.175851 5.450855 4.732682 5.609538 6.564285 4.159690 4.076900 3.549708 0.980691 0.000000 4.092340 3.130593 2.961828 4.191429 3.567411 2.714550 3.265261 4.180890 1.760910 2.736378 1.751855 2.809630 3.093072 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6.487302 6.739787 8.052639 7.463095 8.758855 5.176993 5.935743 4.998066 6.085794 6.518458 6.285242 3.001467 2.189450 2.930590 3.257006 2.357469 3.828212 6.923667 6.253704 1.561309 7.242345 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5852,-.9565,-1.1404;-1.0354,2.7081,.5515;1.912,-1.2156,1.0858;-3.5283,1.708,-1.8092;-2.8326,1.9554,-1.1612;2.6102,1.5244,-1.6273;2.5715,2.0931,-2.4058;-3.1323,1.865,-2.6753;1.7337,1.0799,-1.5596;-1.5611,2.0165,.0921;-.8902,1.4104,-.3009;1.4479,-.483,1.5484;.6403,-.8696,1.9485;.3077,.2827,-.9026;.6894,.0256,-.0352;-.1437,-.5311,-1.2335;-.9345,-1.5609,2.4392;-1.1275,-1.7646,3.3624;-1.683,-.9983,2.1105;2.3654,2.1398,1.1417;2.046,1.2433,1.3676;2.5365,2.0859,.1822;4.3915,-.5592,-1.3495;3.8158,.227,-1.4779;5.0816,-.2702,-.7398;-.4452,-3.5444,.581;.5023,-3.722,.6277;-.6127,-2.8851,1.2896;.1615,3.7859,1.3486;-.038,3.8816,2.2879;.962,3.2104,1.3128;-2.9013,-.0174,1.4306;-3.2346,-.4668,.6289;-2.435,.7681,1.0697;-1.0384,-1.9791,-1.66;-1.9592,-1.6817,-1.5075;-.8293,-2.5626,-.8991;2.7272,-2.3426,-.0563;2.0311,-2.5424,-.6952;-4.3992,-1.3963,-1.4148;3.3339,-1.729,-.5314;-3.6428,-.0318,-1.4778; 0.3466848 0.2630455 0.2100636 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 476 RedAO= T EigKep= 1.21D-04 NBF= 476 NBsUse= 476 1.00D-06 EigRej= -1.00D+00 NBFU= 476 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 488 488 488 488 488 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.74042739845 -1070.74042740 1 1.067079497457e+03 -5.070428326088e+03 1.662647736660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324130634 LenY= 11323890044 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT11817.400S Tue Nov 5 08:54:28 2024 -19.13037 -19.12912 -19.12824 -19.12512 -19.12421 -19.12262 -19.12251 -19.12151 -19.11874 -19.11668 -19.11594 -19.11492 -19.11476 -19.11192 -1.02929 -1.02472 -1.02157 -1.01693 -1.01463 -1.01266 -1.01027 -1.00967 -1.00761 -1.00097 -0.99801 -0.99447 -0.99066 -0.98813 -0.54800 -0.54355 -0.54042 -0.53673 -0.53417 -0.53293 -0.53167 -0.52870 -0.52749 -0.52636 -0.52300 -0.52208 -0.51925 -0.51676 -0.44096 -0.43621 -0.43349 -0.42481 -0.42071 -0.40743 -0.40340 -0.39802 -0.39381 -0.39099 -0.38385 -0.37941 -0.37417 -0.36524 -0.33076 -0.32998 -0.32890 -0.32619 -0.32511 -0.32410 -0.32285 -0.32182 -0.32024 -0.31942 -0.31743 -0.31559 -0.31423 -0.31232 -0.00221 0.02482 0.02951 0.04009 0.05695 0.06408 0.06669 0.07860 0.08146 0.09399 0.10025 0.10694 0.10856 0.11828 0.12422 0.12519 0.12813 0.13803 0.13970 0.14374 0.14852 0.15266 0.16061 0.16319 0.16712 0.16897 0.17349 0.17603 0.18025 0.18255 0.18650 0.19152 0.19404 0.20352 0.20528 0.20611 0.20884 0.21796 0.22077 0.22363 0.23282 0.23507 0.23874 0.24304 0.24615 0.25347 0.25394 0.26041 0.26274 0.26703 0.27083 0.27418 0.27606 0.28052 0.28257 0.28430 0.28494 0.29189 0.29517 0.29709 0.29850 0.30013 0.30279 0.30548 0.31035 0.31981 0.33002 0.34089 0.35524 0.35923 0.37021 0.38985 0.40273 0.41901 0.42890 0.44359 0.44735 0.46152 0.47320 0.48475 0.48907 0.50002 0.50526 0.50988 0.52598 0.53818 0.54319 0.54698 0.55222 0.56278 0.56979 0.57318 0.58145 0.59258 0.60047 0.60624 0.60851 0.61403 0.62293 0.62662 0.63836 0.64303 0.64486 0.64743 0.65444 0.67333 0.67548 0.68114 0.68801 0.70053 0.72216 0.73116 0.93686 0.94460 0.94736 0.95890 0.96961 0.97257 0.98358 0.99066 0.99408 0.99989 1.00606 1.00876 1.02391 1.02671 1.03119 1.03955 1.04144 1.04274 1.05173 1.05798 1.06766 1.07660 1.07790 1.07980 1.08723 1.09065 1.09450 1.10032 1.10558 1.10755 1.11412 1.12105 1.12625 1.13056 1.14070 1.14573 1.15147 1.15958 1.17305 1.17555 1.18743 1.21889 1.23913 1.24437 1.25042 1.26906 1.27435 1.27958 1.28844 1.29404 1.29829 1.30685 1.31474 1.31895 1.32368 1.33079 1.33956 1.34862 1.35475 1.36125 1.38141 1.38234 1.39057 1.39456 1.39984 1.41525 1.41872 1.42583 1.42955 1.43996 1.44444 1.45628 1.46279 1.47230 1.48803 1.49371 1.49633 1.51726 1.52147 1.53916 1.54708 1.55861 1.56777 1.58884 1.59712 1.60030 1.60151 1.61404 1.62042 1.63426 1.64287 1.65446 1.66649 1.67017 1.67586 1.69890 1.71170 1.71643 1.72199 1.72930 1.73811 1.74834 1.78178 1.79132 1.79570 1.80025 1.80934 1.82409 1.83293 1.85601 1.86320 1.89191 2.02248 2.02669 2.03222 2.03961 2.04715 2.05644 2.06497 2.07883 2.20950 2.23147 2.24283 2.25803 2.26038 2.28822 2.31489 2.31921 2.33149 2.33759 2.34238 2.37399 2.37480 2.38568 2.40808 2.42663 2.43735 2.44795 2.46830 2.50383 2.54531 2.54880 2.57966 2.58058 2.59619 2.60342 2.62281 2.65261 2.67025 2.69039 2.70226 2.71625 2.72536 2.73676 2.74148 2.74517 2.75293 2.75876 2.77802 2.79691 2.80268 2.80951 2.82530 2.85303 2.86948 2.89032 2.90027 2.91115 3.07288 3.07346 3.07794 3.08195 3.08759 3.09156 3.09677 3.10046 3.10510 3.10825 3.11430 3.11881 3.12230 3.12999 3.13366 3.13792 3.13906 3.15182 3.15542 3.16114 3.16708 3.17370 3.18391 3.19059 3.19216 3.19702 3.20721 3.21852 3.30033 3.30283 3.30430 3.30851 3.31704 3.31829 3.31994 3.32457 3.33730 3.34794 3.35350 3.36954 3.38373 3.40145 3.67930 3.68641 3.70510 3.71015 3.71472 3.71882 3.73404 3.73603 3.74187 3.74634 3.75454 3.76363 3.77380 3.83761 3.89507 3.90494 3.90720 3.91207 3.92302 3.93118 3.93373 3.93484 3.94293 3.95084 3.95915 3.96111 4.00667 4.01529 5.00234 5.00490 5.01049 5.01966 5.02529 5.02921 5.03544 5.04275 5.04438 5.04762 5.06229 5.08734 5.09159 5.20053 5.36994 5.37569 5.39667 5.40012 5.40787 5.42087 5.44013 5.44907 5.46047 5.47899 5.48209 5.51175 5.54227 5.57086 5.64863 5.65266 5.65916 5.66359 5.67058 5.67421 5.67943 5.68391 5.71288 5.71764 5.74857 5.75600 5.76561 5.82328 49.87886 49.88439 49.89173 49.89355 49.90136 49.91573 49.92460 49.93123 49.93272 49.93670 49.94720 49.96920 49.97754 49.99974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.756734 0.466578 0.412128 -0.707326 0.387898 -0.737497 0.340562 0.312697 0.375833 -0.873160 0.404118 -0.846596 0.424554 -0.789854 0.405726 0.432797 -0.781079 0.350839 0.417816 -0.743819 0.385257 0.363907 -0.723433 0.414033 0.309123 -0.724187 0.314175 0.408912 -0.749232 0.315927 0.418719 -0.719556 0.347638 0.377871 -0.807460 0.401405 0.407706 -0.729527 0.302418 0.348859 0.429152 0.412814 -0.00000 -0.4846 -0.3060 -0.9893 1.1433 -102.5814 -115.5796 -81.8623 10.0089 1.6056 -13.3162 -2.5737 -15.5718 18.1455 10.0089 1.6056 -13.3162 -1.8184 -4.5233 25.3665 -0.9337 -27.2323 -42.2064 -35.8747 34.8449 5.1194 -27.9337 -3141.9954 -2776.4977 -926.3315 397.0224 224.8268 -49.7633 -14.6411 -2.6845 -153.1228 -1069.3298 -805.6004 -441.3568 -45.9042 -76.7971 36.8506 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2O CONF382water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.7404274 RMSD=8.744e-09 Dipole=-0.4263704,0.1431891,-0.0068313 Quadrupole=7.1484005,-11.5300217,4.3816212,-3.2625872,-6.8525762,12.4674726 PG=C01 [X(H28O14)] 0 -3.3186382937 -1.2984567963 -1.5225398654 0 -0.0187953558 -2.3918055638 1.7499193192 0 1.9660348596 1.316890032 -0.8334038054 0 -3.5211252297 -2.2772476891 1.0369580058 0 -2.5547216169 -2.2871395429 1.2134018449 0 0.6863148555 1.8227107705 2.8357754699 0 0.1390264705 1.9202939319 3.6243991467 0 -3.8827386933 -1.6297580342 1.6546007044 0 0.1099037299 1.4300487787 2.1400738751 0 -0.7747533215 -2.1401674402 1.1747172225 0 -0.6761866607 -1.1685392729 1.0408182816 0 2.068812432 0.3808140763 -0.5518124732 0 1.7896167395 -0.17376766 -1.3109195335 0 -0.4305127722 0.5364925879 0.7222188741 0 0.4407468243 0.4596599649 0.2759891374 0 -1.0536903856 0.8320143502 0.0152368199 0 1.0372053712 -1.1323598287 -2.620056035 0 1.5718694797 -1.650691126 -3.2335465538 0 0.3489992124 -1.7468887503 -2.254509386 0 2.6295749993 -0.141745103 2.1498324732 0 2.4983003677 -0.013560347 1.1889688139 0 2.0288716915 0.5143686003 2.5516757033 0 1.8799261776 3.9397986658 1.5377453771 0 1.4763379854 3.2180257576 2.0689796806 0 2.8182683246 3.9252800392 1.7633040696 0 -0.2002133026 1.2137724825 -3.3891173013 0 0.4488704857 1.9136794168 -3.2461098431 0 0.2751354779 0.3818995799 -3.1721241795 0 1.4710332385 -2.5751555962 2.7381063905 0 2.0418629977 -3.2610479549 2.3706270033 0 1.9231137471 -1.7239072448 2.5273882877 0 -0.8720466109 -2.7032333268 -1.5452598508 0 -1.7299173317 -2.2646017073 -1.7110611971 0 -0.7532842163 -2.6036576251 -0.5753481031 0 -2.1033640319 1.2098550874 -1.3391721981 0 -2.5757351913 0.3592561395 -1.4526150258 0 -1.457029309 1.2431422892 -2.0769380389 0 1.5571289835 3.0551332656 -1.0576404253 0 0.6017690299 3.0352500985 -1.1974133055 0 -4.1058702832 -1.4684677268 -2.0540684879 0 1.6686227606 3.3985168281 -0.1410608068 0 -3.5183063938 -1.6334634404 -0.6169777083 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(H28O14)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.3186,-1.2985,-1.5225;-.0188,-2.3918,1.7499;1.966,1.3169,-.8334;-3.5211,-2.2772,1.037;-2.5547,-2.2871,1.2134;.6863,1.8227,2.8358;.139,1.9203,3.6244;-3.8827,-1.6298,1.6546;.1099,1.43,2.1401;-.7748,-2.1402,1.1747;-.6762,-1.1685,1.0408;2.0688,.3808,-.5518;1.7896,-.1738,-1.3109;-.4305,.5365,.7222;.4407,.4597,.276;-1.0537,.832,.0152;1.0372,-1.1324,-2.6201;1.5719,-1.6507,-3.2335;.349,-1.7469,-2.2545;2.6296,-.1417,2.1498;2.4983,-.0136,1.189;2.0289,.5144,2.5517;1.8799,3.9398,1.5377;1.4763,3.218,2.069;2.8183,3.9253,1.7633;-.2002,1.2138,-3.3891;.4489,1.9137,-3.2461;.2751,.3819,-3.1721;1.471,-2.5752,2.7381;2.0419,-3.261,2.3706;1.9231,-1.7239,2.5274;-.872,-2.7032,-1.5453;-1.7299,-2.2646,-1.7111;-.7533,-2.6037,-.5753;-2.1034,1.2099,-1.3392;-2.5757,.3593,-1.4526;-1.457,1.2431,-2.0769;1.5571,3.0551,-1.0576;.6018,3.0353,-1.1974;-4.1059,-1.4685,-2.0541;1.6686,3.3985,-.1411;-3.5183,-1.6335,-.617; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF382/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 14H2O CONF382 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 882 A 798 A 798 1120 882 70 70 1269.9902211422 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0439177483 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.774240 0.000000 5.936558 4.936348 0.000000 2.747738 3.575997 6.820924 0.000000 3.007730 2.594172 6.133162 0.982429 0.000000 6.691506 4.408901 3.918726 6.143936 5.479716 0.000000 6.986185 4.704549 4.855313 6.140922 5.547223 0.964870 0.000000 3.243793 3.939525 7.005787 0.965137 1.546104 5.847304 5.714680 0.000000 5.710900 3.843872 3.507078 5.305213 4.666523 0.985106 1.563461 5.053642 0.000000 3.801976 0.982676 4.847238 2.753239 1.786445 4.538528 4.829418 3.185966 3.802759 0.000000 3.683780 1.559284 4.083063 3.053346 2.193159 3.745111 4.108571 3.297185 2.928986 0.985751 0.000000 5.725984 4.164552 0.982901 6.390375 5.622368 3.932699 4.851269 6.658199 3.490626 4.173981 3.531570 0.000000 5.234881 4.190320 1.575184 6.175851 5.450855 4.732682 5.609538 6.564285 4.159690 4.076900 3.549708 0.980691 0.000000 4.092340 3.130593 2.961828 4.191429 3.567411 2.714550 3.265261 4.180890 1.760910 2.736378 1.751855 2.809630 3.093072 0.000000 4.523125 3.242608 2.071738 4.875056 4.170909 2.910450 3.665561 4.995875 2.127422 3.007367 2.117436 1.828133 2.176915 0.981895 0.000000 3.468956 3.804359 3.173962 4.098739 3.663034 3.458979 3.953856 4.092842 2.495301 3.202509 2.279592 3.205488 3.294645 0.987678 1.562044 0.000000 4.495053 4.668836 3.170753 5.955073 5.378741 6.214633 7.008469 6.536509 5.484949 4.324254 4.042156 2.762524 1.788536 4.013735 3.358179 3.895559 0.000000 5.193138 5.283408 3.837003 6.675955 6.099932 7.048787 7.863612 7.324423 6.364283 5.017870 4.853496 3.400833 2.434176 4.943823 4.248513 4.859216 0.964833 0.000000 3.766754 4.072670 3.744474 5.108121 4.555203 6.226301 6.932091 5.762158 5.427933 3.630025 3.499240 3.222430 2.332477 3.831759 3.358675 3.710799 0.992420 1.569452 0.000000 7.085587 3.498081 3.386385 6.605299 5.688282 2.847080 3.553756 6.698482 2.969743 4.066201 3.634870 2.808275 3.561370 3.444158 2.943458 4.367053 5.125309 5.690029 5.213036 0.000000 6.545228 3.508060 2.478587 6.432797 5.541010 3.060581 3.903497 6.598982 2.948397 3.903273 3.381315 1.835841 2.603333 3.016349 2.300216 3.835268 4.230270 4.805946 4.413781 0.978225 0.000000 6.962861 3.644393 3.479476 6.394526 5.536132 1.896030 2.588219 6.352099 2.165716 4.099133 3.525934 3.106617 3.930702 3.065285 2.775587 4.004574 5.517420 6.193959 5.570877 0.976119 1.534940 0.000000 7.989352 6.613575 3.536865 8.250685 7.651540 2.755295 3.385743 8.015106 3.129636 6.644178 5.733739 4.131380 5.004446 4.193531 3.971729 4.536790 6.612434 7.356202 7.004523 4.194714 4.016600 3.575446 0.000000 7.502628 5.814416 3.503991 7.499182 6.876649 1.777362 2.427311 7.238261 2.251457 5.880251 4.993239 3.907601 4.798554 3.555343 3.449036 4.038806 6.411376 7.199327 6.679358 3.553105 3.501710 2.801437 0.982878 0.000000 8.703207 6.924932 3.777948 8.898699 8.231985 3.180600 3.829097 8.704812 3.701807 7.074312 6.219341 4.299382 5.226009 4.808567 4.458165 5.255102 6.925731 7.590354 7.376558 4.089707 3.993332 3.588731 0.965181 1.547392 0.000000 4.418142 6.280351 3.351856 6.542616 6.243659 6.317122 7.057171 6.861906 5.542103 5.692767 5.052355 3.727277 3.194307 4.173108 3.796383 3.530409 2.761702 3.371888 3.217838 6.365932 5.454099 6.383652 6.002681 6.051337 6.558273 0.000000 5.242388 6.611824 2.911889 7.188143 6.823173 6.087198 6.877495 7.438800 5.418466 6.121653 5.398479 3.497589 3.146426 4.291572 3.810436 3.750209 3.164875 3.737114 3.793811 6.172231 5.252079 6.169991 5.388724 5.568410 5.895321 0.965210 0.000000 4.296503 5.657415 3.033638 6.260913 5.862141 6.191919 6.969786 6.680715 5.417136 5.134016 4.588873 3.175423 2.463027 3.960776 3.452964 3.482478 1.782838 2.411787 2.319313 5.843014 4.911006 5.987906 6.116933 6.079117 6.586465 0.982372 1.543375 0.000000 6.536361 1.797142 5.305538 5.282452 4.314438 4.468395 4.771669 5.543522 4.272233 2.770732 3.077322 4.463033 4.718344 4.166777 4.041487 5.039549 5.565947 6.043628 5.183744 2.758581 3.164945 3.145012 6.637220 5.831699 6.709765 7.395398 7.550185 6.716038 0.000000 6.909666 2.321028 5.588298 5.804599 4.839035 5.281901 5.660303 6.186655 5.078583 3.258819 3.678964 4.669533 4.811311 4.821950 4.560126 5.646545 5.517931 5.849864 5.152703 3.181856 3.485804 3.779777 7.250663 6.510699 7.253617 7.630569 7.801485 6.863999 0.965058 0.000000 6.637687 2.195804 4.532462 5.671623 4.700511 3.768723 4.203166 5.871843 3.658576 3.046552 3.045437 3.732634 4.141662 3.729290 3.469031 4.658863 5.256515 5.772097 5.034373 1.773379 2.246663 2.240905 5.749680 4.983217 5.770480 6.938553 6.981312 6.295609 0.986612 1.549670 0.000000 2.821298 3.418074 4.972206 3.723833 3.258028 6.488924 7.008898 4.522800 5.624049 2.779350 3.013544 4.375721 3.679343 3.978974 3.878694 3.868607 2.695936 3.151330 1.705457 5.698797 5.105838 5.962648 7.823564 7.323861 8.276606 4.381108 5.094467 3.671615 4.884020 4.912860 5.035719 0.000000 1.868960 3.862966 5.220865 3.280274 3.038634 6.574042 7.033736 4.045411 5.645053 3.042292 3.143969 4.772047 4.113249 3.931340 4.010206 3.609213 3.124934 3.687363 2.210262 6.198241 5.599570 6.326302 7.879105 7.391075 8.430412 4.153908 4.955958 3.627521 5.489774 5.646185 5.621516 0.977666 0.000000 3.030142 2.447698 4.778282 3.219785 2.558317 5.770697 6.237005 3.964169 4.938562 1.810528 2.162753 4.107536 3.593296 3.412976 3.396233 3.498982 3.090534 3.657937 2.183727 4.993131 4.515996 5.219268 7.363137 6.771682 7.800789 4.774511 5.383723 4.088330 3.990912 4.113852 4.190947 0.982216 1.535778 0.000000 2.793232 5.182651 4.102105 4.451508 4.352968 5.058467 5.492730 4.493579 4.129430 4.394030 3.654853 4.326003 4.131647 2.738828 3.105485 1.754709 4.121870 5.027795 3.948957 6.033298 5.391063 5.718196 5.621018 5.335027 6.420386 2.797190 3.262772 3.114881 6.612626 7.136840 6.306328 4.107417 3.514202 4.116919 0.000000 1.817913 4.935839 4.682751 3.747384 3.756527 5.583275 5.965136 3.913978 4.611580 4.048892 3.487069 4.731145 4.400056 3.059950 3.478120 2.166728 4.079360 4.941076 3.692283 6.350109 5.732608 6.104163 6.451004 6.082227 7.221768 3.181720 3.844619 3.329368 6.522979 7.003285 6.357644 3.505707 2.768905 3.587448 0.979552 0.000000 3.198855 5.470484 3.642689 5.133224 4.949157 5.391157 5.959125 5.297358 4.502600 4.741893 4.018249 3.937154 3.624242 3.064045 3.122766 2.170001 3.487004 4.345831 3.497650 6.040185 5.281106 5.840093 5.610095 5.449169 6.341884 1.817213 2.334317 2.222963 6.807173 7.232621 6.436503 4.024769 3.537316 4.189021 0.981405 1.556450 0.000000 6.553090 6.327327 1.799715 7.655736 7.113707 4.175628 5.021989 7.674413 3.867911 6.116555 5.218298 2.769416 3.247153 3.669083 3.124317 3.593007 4.499618 5.184551 5.094260 4.653821 3.917900 4.439053 2.760952 3.131903 3.210196 3.451760 2.705652 3.641528 6.790822 7.202925 5.985449 6.268768 6.287385 6.131275 4.108956 4.950184 3.661616 0.000000 5.852890 6.206835 2.224070 7.086135 6.641031 4.212364 4.970627 7.071569 3.735964 5.857198 4.930993 3.100814 3.423691 3.315778 2.971617 3.010866 4.425211 5.200479 4.904100 5.040769 4.311252 4.737841 3.151664 3.386385 3.804060 2.960494 2.340610 3.323619 6.908009 7.378899 6.186249 5.934924 5.812833 5.832702 3.266482 4.162043 2.867728 0.965735 0.000000 0.964967 5.659245 6.790896 3.248153 3.708456 7.596543 7.857980 3.718875 6.615510 4.687492 4.629364 6.618408 6.081553 5.023534 5.460638 4.346268 5.185030 5.801819 4.468060 8.049795 7.499941 7.923357 8.830642 8.373995 9.571235 4.922492 5.797029 4.885399 7.435829 7.783694 7.576519 3.498735 2.529157 3.836027 3.419725 2.458380 3.790740 7.316105 6.571088 0.000000 6.988764 6.320682 2.213812 7.780457 7.210957 3.508511 4.324754 7.702309 3.392351 6.195029 5.268109 3.071709 3.760908 3.652780 3.212241 3.744643 5.203167 5.921767 5.716928 4.324937 3.754945 3.962186 1.776521 2.225720 2.285994 4.337687 3.651557 4.497681 6.634260 7.127250 5.781402 6.757080 6.788659 6.486936 4.522565 5.382551 4.261803 0.985120 1.544675 7.790501 0.000000 0.985971 4.292303 6.231326 1.774815 2.169350 6.445579 6.632839 2.300629 5.490933 3.315721 3.322964 5.939483 5.548542 4.004576 4.566471 3.542966 5.001611 5.723340 4.201241 6.904847 6.487302 6.739787 8.052639 7.463095 8.758855 5.176993 5.935743 4.998066 6.085794 6.518458 6.285242 3.001467 2.189450 2.930590 3.257006 2.357469 3.828212 6.923667 6.253704 1.561309 7.242345 0.000000 H28O14 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 223.99160000000003 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;41;42/rA:42nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.5852,-.9565,-1.1404;-1.0354,2.7081,.5515;1.912,-1.2156,1.0858;-3.5283,1.708,-1.8092;-2.8326,1.9554,-1.1612;2.6102,1.5244,-1.6273;2.5715,2.0931,-2.4058;-3.1323,1.865,-2.6753;1.7337,1.0799,-1.5596;-1.5611,2.0165,.0921;-.8902,1.4104,-.3009;1.4479,-.483,1.5484;.6403,-.8696,1.9485;.3077,.2827,-.9026;.6894,.0256,-.0352;-.1437,-.5311,-1.2335;-.9345,-1.5609,2.4392;-1.1275,-1.7646,3.3624;-1.683,-.9983,2.1105;2.3654,2.1398,1.1417;2.046,1.2433,1.3676;2.5365,2.0859,.1822;4.3915,-.5592,-1.3495;3.8158,.227,-1.4779;5.0816,-.2702,-.7398;-.4452,-3.5444,.581;.5023,-3.722,.6277;-.6127,-2.8851,1.2896;.1615,3.7859,1.3486;-.038,3.8816,2.2879;.962,3.2104,1.3128;-2.9013,-.0174,1.4306;-3.2346,-.4668,.6289;-2.435,.7681,1.0697;-1.0384,-1.9791,-1.66;-1.9592,-1.6817,-1.5075;-.8293,-2.5626,-.8991;2.7272,-2.3426,-.0563;2.0311,-2.5424,-.6952;-4.3992,-1.3963,-1.4148;3.3339,-1.729,-.5314;-3.6428,-.0318,-1.4778; 0.3466848 0.2630455 0.2100636 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 798 RedAO= T EigKep= 6.90D-05 NBF= 798 NBsUse= 798 1.00D-06 EigRej= -1.00D+00 NBFU= 798 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 871 871 871 871 871 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1070.75142218587 -1070.77772090845 -0.026298722581 -1070.77782865564 -0.000107747188 -1070.77784829738 -0.000019641739 -1070.77785887243 -0.000010575050 -1070.77785895548 -0.000000083046 -1070.77785897756 -0.000000022083 -1070.77785897792 -0.000000000357 -1070.77785898 8 1.066983784963e+03 -5.070777183398e+03 1.663054874885e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323049106 LenY= 11322270300 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.88040 1.88866 1.90960 1.92395 1.95977 1.96834 1.98459 2.02780 2.04766 2.08152 2.08634 2.09585 2.14138 2.14811 2.17347 2.18312 2.19540 2.20136 2.21170 2.23568 2.24177 2.24582 2.26229 2.27578 2.30240 2.30890 2.32405 2.35641 2.38695 2.39990 2.41016 2.42031 2.67116 2.70777 2.71465 2.71913 2.73543 2.74718 2.74930 2.75654 2.76597 2.77628 2.79053 2.79767 2.80998 2.81382 2.83179 2.83972 2.86231 2.86666 2.88419 2.90302 2.91973 2.93882 2.97582 2.98765 2.99861 3.04636 3.06085 3.07821 3.11524 3.12172 3.13002 3.13837 3.14621 3.15806 3.17363 3.18660 3.19301 3.20661 3.22017 3.23220 3.24317 3.24469 3.25795 3.25994 3.26690 3.27936 3.28851 3.29301 3.30368 3.31184 3.32347 3.33268 3.33829 3.34409 3.35000 3.35807 3.36194 3.37445 3.38057 3.39464 3.39657 3.40739 3.42742 3.43278 3.43455 3.43606 3.44967 3.45336 3.45769 3.46025 3.46705 3.47311 3.47546 3.47994 3.49135 3.49697 3.50371 3.50749 3.51277 3.51983 3.53056 3.54124 3.54242 3.54432 3.55497 3.56964 3.57659 3.57917 3.58406 3.59015 3.60593 3.61865 3.62632 3.63902 3.65249 3.66696 3.70013 3.71252 3.78980 3.82031 3.82409 3.83143 3.84233 3.84979 3.86170 3.86598 3.94168 3.94607 3.99451 4.00167 4.00639 4.02869 4.03286 4.03435 4.04743 4.05950 4.07590 4.08684 4.09151 4.10863 4.11974 4.12960 4.13727 4.15260 4.15824 4.17154 4.17848 4.19102 4.19435 4.20253 4.21362 4.21791 4.22860 4.23093 4.24380 4.24714 4.25338 4.27728 4.29203 4.30412 4.31553 4.32879 4.33509 4.33991 4.35156 4.36711 4.36886 4.38233 4.39671 4.40520 4.42141 4.46253 4.47856 4.50270 4.63507 4.63714 4.64360 4.65024 4.65228 4.65744 4.65981 4.68498 4.73572 4.75437 4.76396 4.78252 4.78949 4.81203 4.84013 4.84626 4.85241 4.86217 4.86699 4.87171 4.88209 4.89346 4.89902 4.90925 4.92079 4.93002 4.95834 4.95993 5.02252 5.03856 5.03966 5.04588 5.04799 5.05096 5.05836 5.08843 5.10621 5.12987 5.14925 5.15392 5.16126 5.16906 5.17476 5.18777 5.19314 5.20317 5.20982 5.21447 5.22285 5.23551 5.24135 5.25130 5.25905 5.28265 5.28994 5.29260 5.29576 5.29772 5.30352 5.30970 5.31500 5.31895 5.32637 5.33178 5.34299 5.35284 5.35505 5.35999 5.36328 5.36794 5.37221 5.37874 5.38935 5.39360 5.40180 5.40734 5.41309 5.41978 5.42325 5.43171 5.43443 5.43964 5.44230 5.44909 5.45603 5.46164 5.47351 5.48318 5.49267 5.50111 5.50736 5.51526 5.51802 5.53342 5.54523 5.55491 5.57039 5.57808 5.58187 5.58448 5.58763 5.58973 5.59227 5.59402 5.59571 5.60005 5.60406 5.60836 5.61097 5.61464 5.63494 5.64516 5.65184 5.67219 5.68032 5.68648 5.69334 5.69967 5.71638 5.72196 5.72906 5.73988 5.74836 5.75897 5.77818 5.79368 5.80125 5.80521 5.82742 5.87234 5.88648 5.89451 5.91425 5.91889 5.93225 5.94057 5.96375 5.98249 6.01547 6.03291 6.94290 6.94465 6.95006 6.95595 6.96834 6.97754 6.98173 6.98656 6.99144 6.99968 7.00512 7.00728 7.01356 7.01999 7.02600 7.03238 7.03935 7.05144 7.05922 7.06191 7.08277 7.09496 7.10911 7.12922 7.13396 7.13943 7.15720 7.19260 14.36815 14.37230 14.37464 14.37664 14.37781 14.38328 14.38577 14.38737 14.38927 14.39297 14.39362 14.39574 14.39778 14.40132 14.40387 14.40680 14.41053 14.41497 14.42066 14.42467 14.42611 14.43076 14.43304 14.43734 14.44320 14.44533 14.45249 14.45538 14.46028 14.46149 14.46565 14.46934 14.47575 14.49087 14.50035 14.51078 14.51828 14.52492 14.52777 14.56233 14.58003 14.62642 14.66622 14.66953 14.67029 14.67463 14.67689 14.68122 14.68544 14.68845 14.69228 14.69707 14.70015 14.71482 14.73059 14.75959 15.05367 15.05844 15.06204 15.06510 15.06686 15.06795 15.07491 15.07715 15.08192 15.08412 15.08671 15.08692 15.09677 15.09826 50.00806 50.01404 50.01869 50.01976 50.03161 50.03222 50.04704 50.05389 50.06146 50.07737 50.08137 50.09082 50.12642 50.14550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.762403 0.476333 0.429099 -0.760345 0.439081 -0.747935 0.303545 0.288400 0.437358 -0.920566 0.495805 -0.882560 0.426779 -0.913748 0.506860 0.457134 -0.796367 0.306836 0.492782 -0.793872 0.408448 0.369911 -0.773498 0.472568 0.287902 -0.763678 0.298271 0.467471 -0.812001 0.293147 0.503338 -0.825583 0.386623 0.419058 -0.914403 0.449344 0.456985 -0.740602 0.274304 0.304941 0.479528 0.475711 -0.00000 -0.5248 -0.3017 -0.9715 1.1446 -100.7853 -113.6329 -81.2229 9.6253 1.4826 -12.9005 -2.2383 -15.0859 17.3241 9.6253 1.4826 -12.9005 -2.8927 -3.9274 24.8467 -0.9387 -26.8255 -41.3938 -35.0263 33.6953 4.9028 -27.1818 -3105.6655 -2735.3328 -921.3317 381.3745 221.1408 -48.6823 -12.6612 -4.6870 -149.4746 -1054.2026 -795.8826 -441.4752 -44.9231 -75.4329 35.9106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 14H2O CONF382 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1070.777859 RMSD=8.231e-09 Dipole=-0.4315445,0.1280198,-0.0134796 Quadrupole=6.8457199,-11.0645306,4.2188107,-2.9938441,-6.569939,12.0821364 PG=C01 [X(H28O14)] 0 -3.3186382937 -1.2984567963 -1.5225398654 0 -0.0187953558 -2.3918055638 1.7499193192 0 1.9660348596 1.316890032 -0.8334038054 0 -3.5211252297 -2.2772476891 1.0369580058 0 -2.5547216169 -2.2871395429 1.2134018449 0 0.6863148555 1.8227107705 2.8357754699 0 0.1390264705 1.9202939319 3.6243991467 0 -3.8827386933 -1.6297580342 1.6546007044 0 0.1099037299 1.4300487787 2.1400738751 0 -0.7747533215 -2.1401674402 1.1747172225 0 -0.6761866607 -1.1685392729 1.0408182816 0 2.068812432 0.3808140763 -0.5518124732 0 1.7896167395 -0.17376766 -1.3109195335 0 -0.4305127722 0.5364925879 0.7222188741 0 0.4407468243 0.4596599649 0.2759891374 0 -1.0536903856 0.8320143502 0.0152368199 0 1.0372053712 -1.1323598287 -2.620056035 0 1.5718694797 -1.650691126 -3.2335465538 0 0.3489992124 -1.7468887503 -2.254509386 0 2.6295749993 -0.141745103 2.1498324732 0 2.4983003677 -0.013560347 1.1889688139 0 2.0288716915 0.5143686003 2.5516757033 0 1.8799261776 3.9397986658 1.5377453771 0 1.4763379854 3.2180257576 2.0689796806 0 2.8182683246 3.9252800392 1.7633040696 0 -0.2002133026 1.2137724825 -3.3891173013 0 0.4488704857 1.9136794168 -3.2461098431 0 0.2751354779 0.3818995799 -3.1721241795 0 1.4710332385 -2.5751555962 2.7381063905 0 2.0418629977 -3.2610479549 2.3706270033 0 1.9231137471 -1.7239072448 2.5273882877 0 -0.8720466109 -2.7032333268 -1.5452598508 0 -1.7299173317 -2.2646017073 -1.7110611971 0 -0.7532842163 -2.6036576251 -0.5753481031 0 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