Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF1 water EM64L-G16RevC.01 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 75 75 510 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(H30O15)] C1[X(H30O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 0 1 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4615,2.9393,.4454;-1.5456,3.1739,.0167;-.0049,2.4249,-1.1565;3.5335,-.823,.1028;4.4857,-.9134,-.0048;2.6646,1.048,-1.6411;1.7238,.8267,-1.7187;3.2514,-.1751,-.588;2.6755,1.79,-1.0068;-2.4629,2.9632,.308;-2.9356,3.8006,.3322;-.0071,3.3035,-.752;.8056,3.3008,-.2118;-2.8117,.9064,-1.6536;-2.8091,1.6842,-1.0684;-3.1467,.1861,-1.0811;-1.9255,-3.143,-.2517;-1.3627,-2.9026,-1.0119;-1.305,-3.1051,.4992;-2.516,.7575,2.0313;-2.5471,1.5862,1.5183;-2.9474,.1022,1.4506;-3.5232,-1.0509,.1471;-4.4277,-1.3783,.1626;-2.9455,-1.8438,-.0016;2.0291,-3.1066,-.3171;2.6072,-2.3259,-.1983;1.4277,-2.8626,-1.0464;-.1746,.2945,-1.3602;-1.1213,.5169,-1.5366;-.1152,.1985,-.38;.1698,-2.7256,1.5651;.4051,-3.1379,2.4021;.9108,-2.923,.9365;-.0094,-.0075,1.3488;.0306,-.9782,1.4887;-.8947,.2787,1.6778;.0239,-2.2949,-2.0818;-.0299,-1.3296,-1.883;.0197,-2.3677,-3.0413;2.4642,.8558,2.1397;2.9622,.2523,1.559;2.4869,2.2337,1.1387;1.5334,.5878,1.9872;3.1474,3.5728,.6778; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372102/Gau-50943.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372102/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 15-agua/ CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 4 6 6 6 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 9 13 43 45 10 12 12 5 8 27 42 7 8 9 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 43 44 1.8643 1.8178 0.9896 0.9621 0.9852 1.7247 0.9672 0.9626 0.9882 1.7909 1.8982 0.9696 1.7174 0.9762 0.9619 1.9106 1.8352 0.9759 0.9734 0.9792 1.7387 1.7833 0.9759 0.9749 1.6707 1.8538 1.8588 0.9752 0.9761 1.7271 1.8332 0.9621 0.9921 0.9787 0.9762 1.6899 1.8344 0.9883 0.9866 1.7123 1.7442 0.9622 0.9916 1.7545 0.9816 0.9869 1.7726 0.987 0.9623 0.9743 1.7032 0.9805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 9 9 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 1 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 43 4 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 13 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 13 43 45 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 12 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 43 44 44 41 86.8793 95.9241 120.8128 114.7353 127.2832 106.3772 105.4186 114.4628 115.8885 106.564 94.526 116.6598 102.5947 103.6748 97.9942 106.1868 95.6778 113.4639 120.7891 127.8811 87.9671 96.9071 119.7347 103.1302 163.5917 103.7213 97.8132 97.3787 102.9121 106.0886 104.0651 164.0747 162.6792 104.091 99.0818 96.1394 89.2582 116.4647 109.1575 119.8625 115.2351 106.1343 104.784 102.3663 96.853 104.885 103.8782 101.887 127.2522 100.8816 96.6309 106.4572 118.945 103.297 105.1042 103.9922 111.7239 106.0085 104.197 124.2863 98.3524 99.4153 123.1857 103.3389 122.8735 105.9325 98.2818 102.8997 98.1879 164.1244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 10 4 1 10 14 10 20 17 4 26 14 29 26 32 20 29 1 35 10 4 1 10 14 10 20 17 4 26 14 29 26 32 20 29 1 35 2 8 9 15 16 21 22 25 27 28 30 31 34 36 37 39 43 44 2 8 9 15 16 21 22 25 27 28 30 31 34 36 37 39 43 44 12 6 6 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 12 6 6 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 14 17 3 3 4 1 3 1 2 1 2 1 1 4 2 4 2 6 14 17 3 3 4 1 3 1 2 1 2 1 1 4 2 4 2 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5347 175.2115 171.9412 172.0011 175.4379 170.0301 177.9663 175.225 175.6359 176.6337 180.8728 175.7371 175.8769 176.4112 178.7974 177.2497 167.9314 179.011 173.4115 192.5316 167.6282 174.1742 190.0778 177.793 179.9058 182.9462 193.2717 174.3251 180.836 171.5274 175.4937 187.218 173.5774 171.1182 185.1138 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 13 13 43 43 45 45 9 43 45 9 9 13 13 45 45 5 5 27 27 42 42 5 5 8 8 42 42 11 11 15 15 21 21 5 8 27 2 2 11 11 21 21 2 2 11 11 15 15 2 3 15 15 15 30 30 30 15 15 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 43 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 41 41 6 6 6 6 6 6 13 13 13 41 41 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 12 12 12 12 12 12 42 42 42 14 14 14 14 14 14 20 20 20 20 20 20 13 13 23 23 23 23 23 23 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 42 42 7 8 7 8 7 8 12 12 12 42 44 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 3 13 3 13 3 13 41 41 41 16 30 16 30 16 30 22 37 22 37 22 37 1 1 22 24 25 22 24 25 31 39 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 43 42 43 42 43 4 4 -29.7117 -132.864 84.9394 -18.2129 -163.3846 93.4632 2.9226 -92.1656 130.0249 24.3284 -79.4376 111.2589 7.4929 -99.2829 156.9511 158.5325 -96.1165 34.2617 139.6126 -83.9887 21.3622 -120.5575 139.9842 -3.6058 -103.064 99.4354 -0.0228 -146.8948 105.4206 -24.6363 -132.3209 62.3158 -45.3688 148.7556 39.1911 -71.8931 130.4247 32.9732 -116.6142 145.9343 17.177 -80.2745 -110.1917 -13.1932 111.3522 -151.6493 -16.0584 80.9401 130.9343 24.9454 -20.563 101.9978 -135.9955 77.8793 -159.56 -37.5532 56.3649 161.9717 -48.2114 57.3954 -14.2797 94.723 18.9738 -91.5463 0.7819 -96.9957 127.386 108.6379 10.8603 -124.758 37.863 -67.2494 176.5872 -167.247 -46.675 58.2845 17.8573 -101.7331 127.3066 -81.6108 158.7988 27.8384 -48.6736 -157.4976 78.6425 56.1593 -52.6647 -176.5246 134.1545 -90.699 36.2119 28.1917 163.3382 -69.7509 -129.6319 -29.0975 91.4628 -27.398 73.1363 -166.3033 103.6983 -7.4004 -144.0661 -4.1241 -115.2228 108.1115 -54.1981 -154.0481 74.3612 53.8798 -45.9702 -177.5609 -50.9747 58.273 -167.2266 168.5433 -82.209 52.2915 51.4395 160.6872 -64.8123 -57.0957 41.8011 53.888 152.7848 177.5479 -83.5554 -60.0558 40.3713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 525 A 510 A 780 525 1474.3079977795 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.67D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00236 0.00304 0.00380 0.00393 0.00414 0.00459 0.00485 0.00550 0.00597 0.00688 0.00750 0.00788 0.00820 0.00881 0.01048 0.01094 0.01224 0.01341 0.01525 0.01650 0.01799 0.01987 0.02110 0.02313 0.02443 0.02793 0.02935 0.03030 0.03096 0.03221 0.03442 0.03549 0.03601 0.03671 0.03861 0.03934 0.03989 0.04115 0.04186 0.04231 0.04311 0.04425 0.04474 0.04663 0.04731 0.04871 0.04888 0.04969 0.04992 0.05013 0.05257 0.05306 0.05343 0.05416 0.05518 0.05586 0.05695 0.05708 0.05792 0.05884 0.05953 0.06003 0.06093 0.06145 0.06217 0.06274 0.06335 0.06423 0.06463 0.06518 0.06668 0.06810 0.06831 0.06887 0.06992 0.07100 0.07227 0.07352 0.07383 0.07438 0.07643 0.07701 0.07900 0.08043 0.08243 0.08522 0.08797 0.08916 0.09376 0.09887 0.10375 0.11239 0.11456 0.12645 0.13287 0.14126 0.15675 0.19165 0.40369 0.40991 0.43348 0.43485 0.44274 0.45715 0.46246 0.46694 0.47206 0.47794 0.48253 0.49055 0.49334 0.49494 0.49672 0.50469 0.50632 0.50908 0.51237 0.51609 0.52617 0.54076 0.54654 0.54889 0.54981 0.55004 0.55022 0.55056 0.55092 0.68257 -2.13845589e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.55345 3.44794 1.86797 1.82283 1.86370 3.31959 1.84293 1.82413 1.86816 3.40834 3.52956 1.84213 3.31217 1.84748 1.82287 3.52794 3.45044 1.84856 1.84730 1.85170 3.35155 3.42583 1.84937 1.84833 3.24960 3.48499 3.47935 1.84859 1.84912 3.35471 3.46678 1.82305 1.87208 1.85377 1.85032 3.27333 3.46133 1.86655 1.86687 3.32110 3.32926 1.82305 1.87172 3.38862 1.85385 1.86215 3.39655 1.86467 1.82340 1.84813 3.31245 1.85516 1.41888 1.67033 2.20088 1.97845 2.23960 1.86280 1.84845 2.01647 2.09908 1.83528 1.64315 1.95442 1.82624 1.81560 1.72429 1.86260 1.71041 2.01069 2.16240 2.21182 1.42798 1.68450 2.14115 1.80441 2.87057 1.82334 1.69871 1.72584 1.80632 1.89798 1.87061 2.92810 2.88635 1.82827 1.75251 1.69375 1.43571 2.10420 1.90393 2.14382 1.98858 1.85826 1.83045 1.84572 1.72624 1.83165 1.78010 1.75051 2.25472 1.71864 1.60365 1.86363 2.16470 1.76631 1.90701 1.76033 1.84524 1.85512 1.85666 2.22410 1.62372 1.74496 2.19840 1.81897 2.15513 1.85769 1.72218 1.80615 1.77125 2.89431 2.88327 3.06951 3.07824 2.95898 2.99550 3.06476 3.01044 3.07628 3.07385 3.07748 3.04819 3.12232 3.05448 3.02087 3.06654 3.09528 3.06413 2.98998 3.17436 3.00074 3.37452 2.99412 3.07711 3.25831 3.07451 3.13265 3.16927 3.30714 3.06089 3.11273 2.95780 3.05065 3.26804 2.94973 2.94670 3.24751 -0.55092 -2.38898 1.42861 -0.40946 -2.87851 1.56661 0.26789 -1.34631 2.53157 0.50319 -1.32485 1.90540 0.07736 -1.75266 2.70248 2.76777 -1.66387 0.57863 2.43017 -1.38446 0.46708 -2.08503 2.40191 -0.04606 -1.84231 1.70454 -0.09171 -2.72369 1.67944 -0.51011 -2.39017 0.89620 -0.98386 2.52142 0.58181 -1.30617 2.29444 0.56836 -1.96351 2.59360 0.29205 -1.43403 -1.89886 -0.17614 1.94856 -2.61190 -0.25047 1.47225 2.18061 0.31433 -0.34058 1.80703 -2.29758 1.37596 -2.75961 -0.58104 1.06985 2.88392 -0.77079 1.04328 -0.30950 1.67520 0.29196 -1.71242 -0.05336 -1.59953 2.25053 1.87645 0.33029 -2.10284 0.68300 -1.14986 3.05890 -2.82254 -0.73053 1.04307 0.26753 -1.84624 2.13361 -1.49944 2.66997 0.36663 -0.81871 -2.77789 1.21554 1.02832 -0.93086 3.06257 2.28835 -1.62572 0.67841 0.42115 2.79027 -1.18879 -2.28981 -0.53936 1.59027 -0.42117 1.32928 -2.82428 1.73745 -0.21285 -2.54947 -0.10856 -2.05887 1.88770 -0.97801 -2.61633 1.33088 0.88661 -0.75171 -3.08769 -0.84501 1.03660 -2.78596 2.93736 -1.46422 0.99641 0.87886 2.76047 -1.06209 -1.02786 0.72183 0.96956 2.71925 -3.07245 -1.32276 -1.02404 0.79294 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-0.00031 -0.00013 0.00005 0.00005 0.00014 0.00013 -0.00073 -0.00124 -0.00161 -0.00132 0.00035 0.00036 0.00050 0.00010 0.00012 0.00025 0.00075 0.00098 0.00094 0.00130 0.00158 0.00173 -0.00020 -0.00010 -0.00022 -0.00021 -0.00011 -0.00023 0.00042 0.00044 0.00019 0.00036 0.00038 0.00013 0.00011 -0.00006 0.00048 0.00005 -0.00012 0.00042 -0.00026 -0.00015 -0.00011 0.00016 0.00027 0.00031 -0.00054 -0.00053 -0.00061 -0.00028 -0.00027 -0.00035 -0.00022 -0.00019 -0.00030 -0.00027 -0.00023 -0.00034 -0.00032 -0.00016 0.00002 0.00035 0.00050 0.00069 0.00009 0.00024 0.00042 -0.00005 0.00010 -0.00003 0.00012 0.00027 0.00042 0.00139 0.00151 3.55371 3.44747 1.86798 1.82282 1.86367 3.31958 1.84290 1.82412 1.86814 3.40814 3.52916 1.84211 3.31199 1.84745 1.82287 3.52763 3.45019 1.84858 1.84730 1.85170 3.35156 3.42547 1.84935 1.84834 3.24920 3.48510 3.47923 1.84859 1.84913 3.35480 3.46646 1.82303 1.87209 1.85376 1.85030 3.27327 3.46168 1.86656 1.86684 3.32113 3.32908 1.82303 1.87169 3.38873 1.85384 1.86215 3.39591 1.86467 1.82339 1.84815 3.31240 1.85516 1.41895 1.67030 2.20152 1.97835 2.23926 1.86274 1.84850 2.01647 2.09932 1.83554 1.64359 1.95368 1.82633 1.81561 1.72428 1.86261 1.71052 2.01047 2.16282 2.21179 1.42775 1.68436 2.14138 1.80449 2.87025 1.82333 1.69857 1.72550 1.80628 1.89789 1.87021 2.92835 2.88619 1.82827 1.75259 1.69335 1.43552 2.10428 1.90397 2.14346 1.98897 1.85831 1.83046 1.84608 1.72631 1.83163 1.77987 1.75057 2.25429 1.71906 1.60325 1.86371 2.16500 1.76650 1.90704 1.76024 1.84504 1.85515 1.85670 2.22427 1.62369 1.74509 2.19826 1.81874 2.15536 1.85770 1.72224 1.80634 1.77130 2.89403 2.88331 3.06919 3.07823 2.95914 2.99585 3.06484 3.01059 3.07647 3.07360 3.07783 3.04804 3.12247 3.05431 3.02027 3.06662 3.09528 3.06439 2.99011 3.17439 3.00059 3.37489 2.99449 3.07715 3.25816 3.07450 3.13266 3.16893 3.30723 3.06079 3.11288 2.95755 3.05111 3.26813 2.94972 2.94694 3.24705 -0.55132 -2.38943 1.42814 -0.40997 -2.87895 1.56612 0.26849 -1.34572 2.53296 0.50347 -1.32482 1.90579 0.07751 -1.75311 2.70179 2.76778 -1.66387 0.57842 2.42995 -1.38400 0.46754 -2.08519 2.40161 -0.04604 -1.84243 1.70485 -0.09153 -2.72403 1.67904 -0.50988 -2.39000 0.89626 -0.98386 2.52044 0.58043 -1.30788 2.29380 0.56805 -1.96388 2.59356 0.29165 -1.43409 -1.89875 -0.17640 1.94911 -2.61172 -0.25028 1.47207 2.18048 0.31421 -0.34018 1.80690 -2.29754 1.37619 -2.75992 -0.58117 1.06990 2.88397 -0.77066 1.04341 -0.31023 1.67396 0.29035 -1.71374 -0.05301 -1.59917 2.25102 1.87656 0.33041 -2.10259 0.68375 -1.14888 3.05984 -2.82124 -0.72895 1.04480 0.26733 -1.84635 2.13339 -1.49965 2.66985 0.36641 -0.81828 -2.77744 1.21573 1.02868 -0.93048 3.06270 2.28846 -1.62578 0.67890 0.42120 2.79014 -1.18837 -2.29007 -0.53951 1.59016 -0.42101 1.32955 -2.82398 1.73691 -0.21338 -2.55008 -0.10884 -2.05914 1.88735 -0.97824 -2.61652 1.33058 0.88634 -0.75194 -3.08803 -0.84532 1.03644 -2.78594 2.93771 -1.46371 0.99710 0.87894 2.76070 -1.06167 -1.02791 0.72193 0.96952 2.71936 -3.07218 -1.32234 -1.02265 0.79445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.001671 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.058379e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 4 6 6 6 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 9 13 43 45 10 12 12 5 8 27 42 7 8 9 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 43 44 1.8804 1.8246 0.9885 0.9646 0.9862 1.7567 0.9752 0.9653 0.9886 1.8036 1.8678 0.9748 1.7527 0.9776 0.9646 1.8669 1.8259 0.9782 0.9776 0.9799 1.7736 1.8129 0.9786 0.9781 1.7196 1.8442 1.8412 0.9782 0.9785 1.7752 1.8345 0.9647 0.9907 0.981 0.9791 1.7322 1.8317 0.9877 0.9879 1.7575 1.7618 0.9647 0.9905 1.7932 0.981 0.9854 1.7974 0.9867 0.9649 0.978 1.7529 0.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 9 9 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 1 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 43 4 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 13 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 13 43 45 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 12 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 43 44 44 41 81.2957 95.7028 126.101 113.3566 128.3199 106.7309 105.9085 115.5353 120.2685 105.1537 94.1457 111.9801 104.6361 104.0261 98.7944 106.7192 97.9992 115.2042 123.8967 126.7278 81.8171 96.5147 122.6791 103.3851 164.4715 104.4697 97.3288 98.8831 103.4947 108.7465 107.1779 167.7676 165.3756 104.7521 100.4112 97.0449 82.2599 120.5618 109.0869 122.8321 113.9373 106.4703 104.8772 105.752 98.9065 104.9458 101.992 100.2968 129.1858 98.4708 91.8826 106.7782 124.028 101.202 109.2638 100.8594 105.7242 106.2904 106.3791 127.4315 93.0325 99.9787 125.959 104.2193 123.4797 106.438 98.6734 103.4849 101.485 165.8315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 10 4 1 10 14 10 20 17 4 26 14 29 26 32 20 29 1 35 10 4 1 10 14 10 20 17 4 26 14 29 26 32 20 29 1 2 8 9 15 16 21 22 25 27 28 30 31 34 36 37 39 43 44 2 8 9 15 16 21 22 25 27 28 30 31 34 36 37 39 43 12 6 6 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 12 6 6 14 23 20 23 23 26 38 29 35 32 35 35 38 41 14 17 3 3 4 1 3 1 2 1 2 1 1 4 2 4 2 6 14 17 3 3 4 1 3 1 2 1 2 1 1 4 2 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.1989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8702 176.3702 169.5369 171.6297 175.5976 172.4853 176.258 176.1185 176.3264 174.6483 178.8956 175.009 173.0831 175.6996 177.3464 175.5617 171.3132 181.8773 171.9298 193.3455 171.5505 176.3054 186.6875 176.1565 179.4875 181.5855 189.485 175.376 178.3465 169.4692 174.7893 187.2448 169.0069 168.8333 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 13 13 43 43 45 45 9 43 45 9 9 13 13 45 45 5 5 27 27 42 42 5 5 8 8 42 42 11 11 15 15 21 21 5 8 27 2 2 11 11 21 21 2 2 11 11 15 15 2 3 15 15 15 30 30 30 15 15 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 41 6 6 6 6 6 6 13 13 13 41 41 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 12 12 12 12 12 12 42 42 42 14 14 14 14 14 14 20 20 20 20 20 20 13 13 23 23 23 23 23 23 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 42 7 8 7 8 7 8 12 12 12 42 44 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 3 13 3 13 3 13 41 41 41 16 30 16 30 16 30 22 37 22 37 22 37 1 1 22 24 25 22 24 25 31 39 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 43 42 43 42 43 4 -31.5652 -136.8787 81.8534 -23.4601 -164.9263 89.7602 15.349 -77.1376 145.0484 28.8309 -75.9084 109.1716 4.4323 -100.4202 154.8405 158.5817 -95.3328 33.1533 139.2388 -79.3235 26.7619 -119.4632 137.6192 -2.6388 -105.5563 97.6628 -5.2547 -156.0559 96.2247 -29.227 -136.9465 51.3483 -56.3711 144.4665 33.3354 -74.838 131.4616 32.5648 -112.501 148.6022 16.733 -82.1638 -108.7968 -10.0922 111.6444 -149.651 -14.3507 84.3539 124.9396 18.0095 -19.5136 103.5354 -131.6417 78.837 -158.114 -33.2911 61.2979 165.2365 -44.1631 59.7755 -17.7331 95.9818 16.7281 -98.1143 -3.0576 -91.6462 128.9456 107.5128 18.9242 -120.484 39.133 -65.8823 175.2619 -161.7197 -41.8562 59.7634 15.3285 -105.782 122.2469 -85.9118 152.9777 21.0066 -46.9084 -159.1613 69.6453 58.9185 -53.3344 175.4721 131.1129 -93.1468 38.8703 24.1302 159.8704 -68.1125 -131.1963 -30.9028 91.1157 -24.1314 76.1621 -161.8194 99.5488 -12.1955 -146.0736 -6.2201 -117.9644 108.1574 -56.036 -149.9044 76.2536 50.7988 -43.0697 -176.9117 -48.4153 59.3929 -159.6235 168.2984 -83.8934 57.0902 50.3548 158.163 -60.8534 -58.8921 41.3577 55.5516 155.8013 -176.0386 -75.7888 -58.6731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0510820173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7142,-2.849,.3373;1.3456,-3.3103,-.0289;-.1385,-2.272,-1.099;-3.5635,1.0007,.0409;-4.5035,1.1618,-.1082;-2.6155,-.8776,-1.704;-1.6564,-.7035,-1.7092;-3.2845,.3589,-.6573;-2.7135,-1.6467,-1.1085;2.2704,-3.1605,.2793;2.686,-4.0287,.3422;-.2157,-3.2054,-.8271;-1.0621,-3.2292,-.3372;2.8157,-1.0843,-1.5606;2.7543,-1.8627,-.9725;3.2071,-.3833,-.9989;2.008,3.0042,-.2026;1.4221,2.7845,-.9551;1.3996,3.0211,.563;2.537,-.9389,1.96;2.4895,-1.7592,1.4291;3.0136,-.3012,1.3911;3.6798,.9078,.1827;4.587,1.2344,.2155;3.1009,1.6999,.0458;-1.8462,3.1686,-.2681;-2.4859,2.4307,-.1754;-1.2427,2.8894,-.9869;.1683,-.3621,-1.2988;1.114,-.5937,-1.4649;.1159,-.1854,-.3283;-.0268,2.8208,1.7099;-.2293,3.3027,2.5207;-.757,3.0176,1.0703;.0334,.0705,1.4129;.06,1.0331,1.6001;.9059,-.2903,1.6951;.0713,2.2508,-2.0916;.0793,1.2788,-1.922;.0609,2.3607,-3.0501;-2.5448,-.7211,2.037;-3.0072,-.0865,1.454;-2.6999,-2.1557,1.0417;-1.597,-.4981,1.9121;-3.4226,-3.4626,.5659; 0.3074357 0.2808105 0.1995085 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.12D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 -5.40693826e-01 -3.12899781e-01 -1.65998528e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 8 1 1 1 1 -0.001501065 -0.000075404 -0.002117001 0.001255680 0.000905959 -0.000453528 -0.000093847 -0.004623374 -0.002008663 -0.001396800 -0.000739458 0.002297776 0.002856502 -0.000683177 -0.000138972 0.001649396 -0.000342549 -0.001580306 -0.004893174 -0.001202051 -0.000433951 -0.000030053 0.000720137 -0.000782118 -0.000159077 0.002687228 0.001742301 -0.000916016 -0.003273576 0.000263078 -0.001668080 0.002323682 0.000429546 -0.001376693 0.002224814 -0.000363304 0.003106437 0.000297633 0.001063066 -0.000459860 0.000424018 -0.002834497 -0.000039494 0.002813622 0.002126280 -0.000819337 -0.001832661 0.001469876 -0.002134895 -0.001689818 -0.000220855 0.002198584 0.000408687 -0.002241047 0.002458165 0.000112416 0.002346975 -0.000292147 0.000133083 0.002916654 -0.000280126 0.002864406 -0.001665687 -0.001468131 -0.002090246 -0.001924231 0.000576234 0.002385552 0.000613143 -0.002772431 -0.000734948 0.000184055 -0.000015972 -0.000981499 0.000006215 0.000922646 -0.002608368 0.000334130 0.001910658 0.002144617 0.000388732 -0.002243306 0.000389716 -0.002119740 0.002429479 0.002445778 -0.001456721 0.001006320 -0.000044513 0.000137984 0.000125266 -0.000022022 0.000800779 -0.002193846 0.000194471 -0.000349403 0.000375034 -0.001098507 0.002436779 0.000559096 -0.000477039 -0.000135972 0.001089967 0.001188135 0.000297696 -0.000152795 -0.001356022 0.000375150 0.000233741 -0.000070153 -0.000097759 -0.000048144 -0.002999284 0.001380021 -0.000236321 0.002810861 0.000231946 0.000138597 -0.000579484 -0.002709477 0.001117895 0.001102005 0.002452348 0.001786672 -0.002224367 -0.001874564 0.000593234 -0.000192455 0.001118220 -0.002806215 -0.000663393 -0.000408361 0.001608223 0.002027549 0.000503407 0.004893174 0.001623673 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.23186636372 -1147.23186706219 -0.000000698471 -1147.23186705546 0.000000006735 -1147.23186707481 -0.000000019353 -1147.23186707487 -0.000000000062 -1147.23186707489 -0.000000000021 -1147.23186707 6 1.143320106759e+03 -5.649295324620e+03 1.889861203696e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32314.500S Thu Jul 18 11:29:20 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.794554 0.406498 0.330869 -0.758658 0.338107 -0.700096 0.336732 0.418595 0.373418 -0.773932 0.352137 -0.716288 0.399194 -0.736181 0.355527 0.389323 -0.688613 0.359680 0.339116 -0.742899 0.383844 0.378309 -0.789731 0.349067 0.424234 -0.753887 0.397263 0.376798 -0.858709 0.428512 0.424823 -0.766883 0.350439 0.393001 -0.884184 0.446193 0.441308 -0.786213 0.440268 0.348007 -0.702375 0.345084 0.422188 0.357703 0.346967 -0.00000 -19.12878 -19.12855 -19.12799 -19.12769 -19.12705 -19.12674 -19.12124 -19.11948 -19.11744 -19.11672 -19.11591 -19.11414 -19.11342 -19.11334 -19.11317 -1.03021 -1.02376 -1.02263 -1.01854 -1.01670 -1.01548 -1.01304 -1.00870 -1.00375 -1.00180 -1.00072 -0.99483 -0.99246 -0.99102 -0.98935 -0.54611 -0.54397 -0.54178 -0.53977 -0.53794 -0.53690 -0.53364 -0.52965 -0.52829 -0.52431 -0.52372 -0.52186 -0.52009 -0.51932 -0.51577 -0.44763 -0.44176 -0.43654 -0.43231 -0.41766 -0.41198 -0.40217 -0.39657 -0.39561 -0.39322 -0.38686 -0.38354 -0.37633 -0.37329 -0.36107 -0.33000 -0.32937 -0.32896 -0.32862 -0.32618 -0.32557 -0.32422 -0.32265 -0.32163 -0.31851 -0.31692 -0.31669 -0.31577 -0.31470 -0.31244 -0.00047 0.02830 0.03043 0.04401 0.05752 0.05989 0.07470 0.07727 0.08305 0.09573 0.10019 0.10771 0.11147 0.11312 0.11660 0.12326 0.12576 0.12965 0.13695 0.14320 0.14837 0.15240 0.15732 0.15807 0.16268 0.16774 0.17204 0.17543 0.18156 0.18641 0.19019 0.19360 0.19953 0.20229 0.20550 0.20870 0.21164 0.21915 0.22138 0.22334 0.22687 0.23172 0.23370 0.23783 0.24276 0.24551 0.25240 0.25273 0.25695 0.26053 0.26295 0.26615 0.26773 0.27065 0.27253 0.27526 0.27868 0.28275 0.28607 0.28728 0.29073 0.29185 0.29460 0.29749 0.30166 0.30460 0.30535 0.30963 0.31138 0.32383 0.33722 0.35246 0.35779 0.36583 0.37208 0.38148 0.39125 0.41549 0.42426 0.43945 0.45936 0.46296 0.47457 0.47929 0.49770 0.50101 0.51469 0.51552 0.52349 0.53155 0.53628 0.54487 0.54679 0.54861 0.56005 0.56342 0.57199 0.57457 0.57672 0.58261 0.58435 0.59731 0.60221 0.60955 0.61522 0.61601 0.64507 0.64855 0.65230 0.65355 0.65911 0.66483 0.67762 0.68004 0.68647 0.69614 0.70290 0.72516 0.74571 0.75963 0.93871 0.95134 0.96275 0.96567 0.97253 0.97318 0.98871 0.99786 1.00891 1.01133 1.01540 1.01983 1.02681 1.03352 1.03881 1.04241 1.04981 1.05324 1.05771 1.05946 1.06580 1.06676 1.07119 1.07894 1.08254 1.08698 1.09028 1.09464 1.09989 1.10618 1.10770 1.11490 1.11776 1.12062 1.12381 1.12913 1.14586 1.14957 1.14995 1.15760 1.17204 1.18158 1.19342 1.21581 1.23806 1.24794 1.26031 1.26513 1.26987 1.27975 1.28911 1.29172 1.30111 1.30598 1.31207 1.31995 1.32831 1.33941 1.34294 1.34648 1.35161 1.35860 1.36803 1.37498 1.38289 1.39519 1.40147 1.40763 1.41526 1.42804 1.43916 1.44209 1.45011 1.45809 1.47120 1.47239 1.48016 1.48823 1.49774 1.50825 1.51297 1.52267 1.52677 1.54414 1.55316 1.55752 1.56469 1.57126 1.58212 1.58644 1.60005 1.60927 1.61535 1.62166 1.63189 1.64670 1.65249 1.66890 1.67786 1.68701 1.70055 1.71441 1.72050 1.72584 1.73312 1.74700 1.75025 1.75687 1.76567 1.77074 1.77563 1.79258 1.79515 1.81049 1.81837 1.83409 1.84422 1.85725 1.87697 1.89541 2.03946 2.04352 2.05321 2.06170 2.06564 2.06927 2.15822 2.16383 2.19847 2.22557 2.24307 2.26714 2.28848 2.31409 2.33127 2.34338 2.34839 2.35388 2.36363 2.37385 2.38317 2.38935 2.39272 2.42209 2.43275 2.44311 2.45024 2.47768 2.49593 2.51768 2.52932 2.53313 2.55492 2.56631 2.57892 2.58778 2.65289 2.67963 2.68706 2.69866 2.71358 2.71591 2.72661 2.73032 2.74418 2.74879 2.75453 2.76805 2.77196 2.79066 2.79819 2.81615 2.82962 2.84296 2.86093 2.86569 2.88913 2.89552 2.92637 2.97608 3.06843 3.07643 3.08063 3.08508 3.08932 3.09208 3.09512 3.10455 3.10679 3.11168 3.11485 3.11799 3.11986 3.12620 3.13821 3.14169 3.14636 3.14749 3.15374 3.15693 3.16504 3.16690 3.18014 3.18902 3.19130 3.19533 3.19828 3.21073 3.22168 3.22891 3.29704 3.31053 3.31365 3.31639 3.31825 3.32170 3.32676 3.33928 3.34258 3.35357 3.36922 3.37540 3.38770 3.39234 3.39570 3.68784 3.69862 3.70811 3.71257 3.71863 3.72200 3.73588 3.74249 3.74699 3.74853 3.75572 3.76186 3.76652 3.78346 3.84289 3.91664 3.91943 3.92132 3.92707 3.93144 3.93280 3.94020 3.94290 3.94970 3.95808 3.96231 3.97234 3.98156 4.00039 4.04014 5.00391 5.01058 5.01353 5.02439 5.02741 5.03706 5.03905 5.04269 5.04977 5.05210 5.06752 5.06836 5.07905 5.15948 5.24749 5.38012 5.40267 5.42240 5.42936 5.44428 5.44853 5.45260 5.45890 5.46069 5.47271 5.48981 5.52094 5.53256 5.55471 5.58822 5.65022 5.65930 5.66870 5.67156 5.67580 5.67926 5.68745 5.69976 5.71033 5.71681 5.75401 5.77266 5.78932 5.79699 5.82008 49.88966 49.89174 49.90331 49.91093 49.91954 49.92143 49.92355 49.93122 49.94437 49.95278 49.96159 49.96642 49.97133 49.97769 50.00263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.782665 0.399422 0.345134 -0.744187 0.341098 -0.701267 0.340002 0.402805 0.364397 -0.765905 0.358271 -0.752060 0.403936 -0.744605 0.360450 0.385975 -0.704030 0.363952 0.350601 -0.757625 0.389226 0.381820 -0.781033 0.354768 0.410775 -0.751377 0.391634 0.377425 -0.833539 0.435386 0.431491 -0.764381 0.357066 0.383557 -0.883408 0.441132 0.436334 -0.771128 0.412796 0.353915 -0.712746 0.349370 0.405641 0.366396 0.355180 -0.00000 -5.68257795e-01 -1.43147065e-01 -9.80227878e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4444 -0.3638 -0.2491 1.5102 -83.8155 -102.3264 -115.3619 2.3055 -0.0268 -2.7909 16.6858 -1.8251 -14.8606 2.3055 -0.0268 -2.7909 -39.9285 -120.2411 -34.9338 5.3347 -26.8656 12.5490 -3.9256 80.4707 53.6025 3.5198 -2228.5586 -2782.7215 -1144.9165 122.4079 35.5414 -50.1056 -12.3676 -9.9256 -16.1031 -813.1742 -949.8856 -566.3118 -33.7982 -32.1145 8.4713 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1147.2318671 3.922E-9 1.454E-5 12.1761791,-1.1827105,-10.9934686,2.4262884,0.222547,2.2257361 C01 [X(H30O15)] 0.5607531 0.1750972 -0.0889576 0.000009110 -0.000002850 -0.000022742 -0.000002502 -0.000003210 0.000010103 0.000006637 -0.000009954 -0.000001513 -0.000010599 0.000029859 -0.000009052 0.000006359 -0.000003880 -0.000000179 0.000008514 0.000007085 0.000003321 -0.000019886 -0.000007139 0.000003739 0.000004067 -0.000011820 -0.000013047 0.000012126 0.000003059 -0.000002395 0.000005923 0.000008293 -0.000016847 -0.000005734 0.000001534 0.000007689 0.000008295 0.000017798 -0.000006671 -0.000017946 -0.000006244 0.000002566 -0.000000575 0.000011538 0.000000568 -0.000009192 -0.000006981 0.000009254 -0.000015273 -0.000009542 0.000017684 -0.000043159 -0.000015703 -0.000021191 0.000036991 -0.000019053 -0.000009762 0.000000607 0.000032733 0.000035259 0.000004839 0.000007137 0.000003442 -0.000006668 0.000006626 -0.000006496 -0.000031371 -0.000007282 -0.000014774 0.000054069 0.000010513 0.000003395 -0.000011587 0.000010429 0.000011989 -0.000004893 -0.000018858 -0.000000162 -0.000010827 -0.000002592 0.000005737 0.000009035 0.000006225 0.000007803 0.000004409 0.000003695 -0.000008642 0.000000146 -0.000008643 -0.000012766 0.000011205 -0.000002176 0.000002939 -0.000004137 0.000003809 0.000026465 0.000000156 0.000018721 -0.000015608 -0.000005256 -0.000009415 0.000002993 0.000027921 -0.000006047 0.000002468 0.000014126 0.000022563 -0.000011014 -0.000001886 -0.000024756 0.000001923 0.000013982 -0.000004025 -0.000000906 -0.000001899 -0.000004995 0.000014631 -0.000002224 0.000019766 0.000001937 -0.000010450 -0.000005568 -0.000005153 0.000018213 0.000030402 -0.000016442 -0.000007443 -0.000046950 0.000015066 0.000002286 -0.000019950 0.000006028 -0.000028166 -0.000009132 -0.000001261 -0.000007342 0.000014981 -0.000000373 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5471,2.9882,.4056;-1.5271,3.2321,-.0078;.0245,2.2896,-1.0707;3.609,-.8057,.075;4.5581,-.9134,-.0638;2.5813,1.0398,-1.6599;1.6332,.8138,-1.6795;3.3039,-.1713,-.6191;2.6298,1.8056,-1.0541;-2.446,3.0283,.2866;-2.9092,3.8718,.3543;.0473,3.2223,-.7869;.885,3.2861,-.2857;-2.8544,.9486,-1.5845;-2.8429,1.7218,-.9866;-3.2138,.2204,-1.0362;-1.8414,-3.1064,-.2643;-1.2591,-2.8459,-1.0064;-1.2425,-3.0997,.5089;-2.6116,.7748,1.9375;-2.6024,1.603,1.4169;-3.0456,.1192,1.355;-3.6298,-1.1091,.1239;-4.5181,-1.4851,.1411;-3.0068,-1.8668,-.0147;2.0165,-3.0599,-.2817;2.6138,-2.2894,-.1721;1.4076,-2.805,-1.0049;-.175,.3684,-1.2969;-1.1298,.5502,-1.4725;-.125,.1828,-.3279;.1566,-2.8363,1.6765;.3752,-3.3165,2.4841;.9043,-2.985,1.0441;-.05,-.0898,1.411;-.0263,-1.0547,1.5866;-.9443,.2193,1.6861;.0743,-2.2252,-2.119;.0112,-1.2573,-1.9381;.1026,-2.3224,-3.0785;2.4732,.8332,2.0778;2.9767,.232,1.4935;2.562,2.2863,1.1015;1.5406,.5605,1.938;3.218,3.6365,.6506; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF1 water EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p)Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5471,2.9882,.4056;-1.5271,3.2321,-.0078;.0245,2.2896,-1.0707;3.609,-.8057,.075;4.5581,-.9134,-.0638;2.5813,1.0398,-1.6599;1.6332,.8138,-1.6795;3.3039,-.1713,-.6191;2.6298,1.8056,-1.0541;-2.446,3.0283,.2866;-2.9092,3.8718,.3543;.0473,3.2223,-.7869;.885,3.2861,-.2857;-2.8544,.9486,-1.5845;-2.8429,1.7218,-.9866;-3.2138,.2204,-1.0362;-1.8414,-3.1064,-.2643;-1.2591,-2.8459,-1.0065;-1.2425,-3.0997,.5089;-2.6116,.7748,1.9375;-2.6024,1.603,1.4169;-3.0456,.1192,1.355;-3.6298,-1.1091,.124;-4.5181,-1.4851,.1411;-3.0068,-1.8668,-.0147;2.0165,-3.0599,-.2817;2.6138,-2.2894,-.1721;1.4076,-2.805,-1.0049;-.175,.3684,-1.2969;-1.1298,.5502,-1.4725;-.125,.1828,-.3279;.1566,-2.8363,1.6765;.3752,-3.3165,2.4841;.9043,-2.985,1.0441;-.05,-.0898,1.411;-.0263,-1.0547,1.5866;-.9443,.2193,1.6861;.0743,-2.2252,-2.119;.0112,-1.2573,-1.9381;.1026,-2.3224,-3.0785;2.4732,.8332,2.0778;2.9767,.232,1.4935;2.562,2.2863,1.1015;1.5406,.5605,1.938;3.218,3.6365,.6506; Optimization 15-agua/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 4 4 4 4 6 6 6 10 10 10 12 14 14 14 16 17 17 17 18 19 20 20 20 22 23 23 26 26 26 28 29 29 29 31 32 32 32 35 35 35 38 38 41 41 41 9 13 43 45 10 12 12 5 8 27 42 7 8 9 11 15 21 13 15 16 30 23 18 19 25 38 32 21 22 37 23 24 25 27 28 34 38 30 31 39 35 33 34 36 36 37 44 39 40 42 43 44 1.8804 1.8246 0.9885 0.9646 0.9862 1.7567 0.9752 0.9653 0.9886 1.8036 1.8678 0.9748 1.7527 0.9776 0.9646 1.8669 1.8259 0.9782 0.9776 0.9799 1.7736 1.8129 0.9786 0.9781 1.7196 1.8442 1.8412 0.9782 0.9785 1.7752 1.8345 0.9647 0.9907 0.981 0.9791 1.7322 1.8317 0.9877 0.9879 1.7575 1.7618 0.9647 0.9905 1.7932 0.981 0.9854 1.7974 0.9867 0.9649 0.978 1.7529 0.9817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 9 9 13 13 43 5 5 5 8 8 27 7 7 8 2 2 2 11 11 15 2 2 3 1 15 15 16 18 18 19 17 17 21 21 22 16 16 16 22 22 24 27 27 28 30 30 31 19 19 19 33 33 34 31 31 31 36 36 37 18 18 18 28 28 39 42 42 43 4 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 13 14 14 14 17 17 17 18 19 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 38 38 38 38 38 38 41 41 41 42 13 43 45 43 45 45 8 27 42 27 42 42 8 9 9 11 15 21 15 21 21 3 13 13 12 16 30 30 19 25 25 38 32 22 37 37 22 24 25 24 25 25 28 34 34 31 39 39 33 34 36 34 36 36 36 37 44 37 44 44 28 39 40 39 40 40 43 44 44 41 81.2957 95.7028 126.101 113.3566 128.3199 106.7309 105.9085 115.5353 120.2685 105.1537 94.1457 111.9801 104.6361 104.0261 98.7944 106.7192 97.9992 115.2042 123.8967 126.7278 81.8171 96.5147 122.6791 103.3851 164.4715 104.4697 97.3288 98.8831 103.4947 108.7465 107.1779 167.7676 165.3756 104.7521 100.4112 97.0449 82.2599 120.5618 109.0869 122.8321 113.9373 106.4703 104.8772 105.752 98.9065 104.9458 101.992 100.2968 129.1858 98.4708 91.8826 106.7782 124.028 101.202 109.2638 100.8594 105.7242 106.2904 106.3791 127.4315 93.0325 99.9787 125.959 104.2193 123.4797 106.438 98.6734 103.4849 101.485 165.8315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 10 4 1 10 14 10 20 17 4 26 14 29 26 32 20 29 1 35 10 4 1 10 14 10 20 17 4 26 14 29 26 32 20 29 1 35 2 8 9 15 16 21 22 25 27 28 30 31 34 36 37 39 43 44 2 8 9 15 16 21 22 25 27 28 30 31 34 36 37 39 43 44 12 6 6 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 12 6 6 14 23 20 23 23 26 38 29 35 32 35 35 38 41 41 14 17 3 3 4 1 3 1 2 1 2 1 1 4 2 4 2 6 14 17 3 3 4 1 3 1 2 1 2 1 1 4 2 4 2 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 165.1989 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.8702 176.3702 169.5369 171.6297 175.5976 172.4853 176.258 176.1185 176.3264 174.6483 178.8956 175.009 173.0831 175.6996 177.3464 175.5617 171.3132 181.8773 171.9298 193.3455 171.5505 176.3054 186.6875 176.1565 179.4875 181.5855 189.485 175.376 178.3465 169.4692 174.7893 187.2448 169.0069 168.8333 186.0684 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 13 13 43 43 45 45 9 43 45 9 9 13 13 45 45 5 5 27 27 42 42 5 5 8 8 42 42 11 11 15 15 21 21 5 8 27 2 2 11 11 21 21 2 2 11 11 15 15 2 3 15 15 15 30 30 30 15 15 16 16 19 25 18 25 18 18 18 19 19 19 17 17 17 17 17 17 21 21 21 37 37 37 21 21 21 22 22 22 27 27 27 28 28 28 27 27 27 34 34 34 30 30 30 39 39 39 30 30 30 31 31 31 19 19 19 33 33 33 34 34 34 31 31 36 36 37 37 43 44 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 12 12 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 41 41 6 6 6 6 6 6 13 13 13 41 41 41 41 41 41 6 6 6 6 6 6 26 26 26 26 26 26 12 12 12 12 12 12 42 42 42 14 14 14 14 14 14 20 20 20 20 20 20 13 13 23 23 23 23 23 23 29 29 29 29 18 18 19 19 23 23 23 23 23 23 38 38 38 32 32 32 23 23 23 23 23 23 35 35 35 35 35 35 32 32 32 32 32 32 38 38 38 38 38 38 35 35 35 35 35 35 38 38 38 38 38 38 35 35 35 35 35 35 35 35 35 41 41 41 41 41 41 42 42 7 8 7 8 7 8 12 12 12 42 44 42 44 42 44 7 9 7 9 7 9 28 34 28 34 28 34 3 13 3 13 3 13 41 41 41 16 30 16 30 16 30 22 37 22 37 22 37 1 1 22 24 25 22 24 25 31 39 31 39 38 38 32 32 16 22 24 16 22 24 28 39 40 33 34 36 16 24 25 16 24 25 31 36 44 31 36 44 19 33 36 19 33 36 18 39 40 18 39 40 36 37 44 36 37 44 18 28 40 18 28 40 31 37 44 31 37 44 31 37 44 42 43 42 43 42 43 4 4 -31.5652 -136.8787 81.8534 -23.4601 -164.9263 89.7602 15.349 -77.1376 145.0484 28.8309 -75.9084 109.1716 4.4323 -100.4202 154.8405 158.5817 -95.3328 33.1533 139.2388 -79.3235 26.7619 -119.4632 137.6192 -2.6388 -105.5563 97.6628 -5.2547 -156.0559 96.2247 -29.227 -136.9465 51.3483 -56.3711 144.4665 33.3354 -74.838 131.4616 32.5648 -112.501 148.6022 16.733 -82.1638 -108.7968 -10.0922 111.6444 -149.651 -14.3507 84.3539 124.9396 18.0095 -19.5136 103.5354 -131.6417 78.837 -158.114 -33.2911 61.2979 165.2365 -44.1631 59.7755 -17.7331 95.9818 16.7281 -98.1143 -3.0576 -91.6462 128.9456 107.5128 18.9242 -120.484 39.133 -65.8823 175.2619 -161.7197 -41.8562 59.7634 15.3285 -105.782 122.2469 -85.9118 152.9777 21.0066 -46.9084 -159.1613 69.6453 58.9185 -53.3344 175.4721 131.1129 -93.1468 38.8703 24.1302 159.8704 -68.1125 -131.1963 -30.9028 91.1157 -24.1314 76.1621 -161.8194 99.5488 -12.1955 -146.0736 -6.2201 -117.9644 108.1574 -56.036 -149.9044 76.2536 50.7988 -43.0697 -176.9117 -48.4153 59.3929 -159.6235 168.2984 -83.8934 57.0902 50.3548 158.163 -60.8534 -58.8921 41.3577 55.5516 155.8013 -176.0386 -75.7888 -58.6731 45.4323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00021 0.00023 0.00028 0.00073 0.00079 0.00087 0.00099 0.00102 0.00137 0.00144 0.00158 0.00178 0.00194 0.00202 0.00225 0.00266 0.00293 0.00303 0.00350 0.00370 0.00400 0.00433 0.00447 0.00456 0.00478 0.00491 0.00518 0.00534 0.00555 0.00568 0.00606 0.00616 0.00671 0.00697 0.00727 0.00775 0.00778 0.00794 0.00833 0.00844 0.00881 0.00900 0.00911 0.00928 0.00949 0.00958 0.00974 0.01015 0.01037 0.01076 0.01105 0.01132 0.01154 0.01181 0.01212 0.01236 0.01264 0.01293 0.01297 0.01316 0.01335 0.01392 0.01413 0.01446 0.01459 0.01481 0.01545 0.01610 0.01627 0.01642 0.01724 0.01743 0.01811 0.01841 0.01900 0.01968 0.02046 0.02070 0.02437 0.03136 0.03773 0.03912 0.04122 0.04222 0.04300 0.04338 0.04445 0.04483 0.04603 0.04673 0.04900 0.04972 0.05084 0.05299 0.05778 0.05979 0.07823 0.14611 0.34140 0.34460 0.37125 0.37667 0.39064 0.40367 0.40809 0.41657 0.41808 0.42707 0.43445 0.43894 0.44233 0.44516 0.44785 0.45618 0.45817 0.46209 0.46505 0.47042 0.47320 0.47644 0.47882 0.48085 0.52651 0.52786 0.52807 0.52834 0.52857 0.52869 Angle between quadratic step and forces= 71.12 degrees. 1 2 3 0.00158996 0.00000396 0.00000000 0.00000459 0.00000206 0.00000206 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 3.55345 3.44794 1.86797 1.82283 1.86370 3.31959 1.84293 1.82413 1.86816 3.40834 3.52956 1.84213 3.31217 1.84748 1.82287 3.52794 3.45044 1.84856 1.84730 1.85170 3.35155 3.42583 1.84937 1.84833 3.24960 3.48499 3.47935 1.84859 1.84912 3.35471 3.46678 1.82305 1.87208 1.85377 1.85032 3.27333 3.46133 1.86655 1.86687 3.32110 3.32926 1.82305 1.87172 3.38862 1.85385 1.86215 3.39655 1.86467 1.82340 1.84813 3.31245 1.85516 1.41888 1.67033 2.20088 1.97845 2.23960 1.86280 1.84845 2.01647 2.09908 1.83528 1.64315 1.95442 1.82624 1.81560 1.72429 1.86260 1.71041 2.01069 2.16240 2.21182 1.42798 1.68450 2.14115 1.80441 2.87057 1.82334 1.69871 1.72584 1.80632 1.89798 1.87061 2.92810 2.88635 1.82827 1.75251 1.69375 1.43571 2.10420 1.90393 2.14382 1.98858 1.85826 1.83045 1.84572 1.72624 1.83165 1.78010 1.75051 2.25472 1.71864 1.60365 1.86363 2.16470 1.76631 1.90701 1.76033 1.84524 1.85512 1.85666 2.22410 1.62372 1.74496 2.19840 1.81897 2.15513 1.85769 1.72218 1.80615 1.77125 2.89431 2.88327 3.06951 3.07824 2.95898 2.99550 3.06476 3.01044 3.07628 3.07385 3.07748 3.04819 3.12232 3.05448 3.02087 3.06654 3.09528 3.06413 2.98998 3.17436 3.00074 3.37452 2.99412 3.07711 3.25831 3.07451 3.13265 3.16927 3.30714 3.06089 3.11273 2.95780 3.05065 3.26804 2.94973 2.94670 3.24751 -0.55092 -2.38898 1.42861 -0.40946 -2.87851 1.56661 0.26789 -1.34631 2.53157 0.50319 -1.32485 1.90540 0.07736 -1.75266 2.70248 2.76777 -1.66387 0.57863 2.43017 -1.38446 0.46708 -2.08503 2.40191 -0.04606 -1.84231 1.70454 -0.09171 -2.72369 1.67944 -0.51011 -2.39017 0.89620 -0.98386 2.52142 0.58181 -1.30617 2.29444 0.56836 -1.96351 2.59360 0.29205 -1.43403 -1.89886 -0.17614 1.94856 -2.61190 -0.25047 1.47225 2.18061 0.31433 -0.34058 1.80703 -2.29758 1.37596 -2.75961 -0.58104 1.06985 2.88392 -0.77079 1.04328 -0.30950 1.67520 0.29196 -1.71242 -0.05336 -1.59953 2.25053 1.87645 0.33029 -2.10284 0.68300 -1.14986 3.05890 -2.82254 -0.73053 1.04307 0.26753 -1.84624 2.13361 -1.49944 2.66997 0.36663 -0.81871 -2.77789 1.21554 1.02832 -0.93086 3.06257 2.28835 -1.62572 0.67841 0.42115 2.79027 -1.18879 -2.28981 -0.53936 1.59027 -0.42117 1.32928 -2.82428 1.73745 -0.21285 -2.54947 -0.10856 -2.05887 1.88770 -0.97801 -2.61633 1.33088 0.88661 -0.75171 -3.08769 -0.84501 1.03660 -2.78596 2.93736 -1.46422 0.99641 0.87886 2.76047 -1.06209 -1.02786 0.72183 0.96956 2.71925 -3.07245 -1.32276 -1.02404 0.79294 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 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1.73720 -0.21329 -2.55052 -0.10905 -2.05954 1.88642 -0.97841 -2.61729 1.32860 0.88629 -0.75259 -3.08990 -0.84562 1.03639 -2.78550 2.93950 -1.46168 0.99963 0.87972 2.76173 -1.06015 -1.02798 0.72278 0.96896 2.71973 -3.07252 -1.32175 -1.01060 0.80661 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000006 0.007719 0.001590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.259864e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1468.9186875822 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0507772423 PCM SMD-Coulomb. 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6.054282 5.305775 6.494408 5.789895 1.825893 2.524073 3.807891 4.230146 3.082310 2.418440 2.881556 5.058038 5.241107 4.978848 0.978232 0.000000 6.356921 3.722010 4.474412 6.839400 7.803612 6.449734 5.619818 6.655644 6.392051 3.156603 3.886123 4.876813 5.307684 3.060254 2.844705 2.399209 3.804810 4.190396 3.785292 0.978512 1.549809 0.000000 7.417621 4.825491 5.131554 7.245330 8.192463 6.810138 5.886424 7.036187 7.004765 4.306562 5.038038 5.754358 6.314283 2.784655 3.141146 1.812872 2.708915 3.148680 3.132106 2.806218 3.175380 1.834539 0.000000 8.366386 5.587512 6.029281 8.155713 9.096558 7.747271 6.814593 7.967906 7.959279 4.968448 5.597302 6.622993 7.220841 3.415902 3.789746 2.448613 3.155605 3.713445 3.670456 3.459568 3.851461 2.493053 0.964716 0.000000 7.388704 5.309295 5.251644 6.700966 7.624974 6.510145 5.611357 6.562392 6.807258 4.936354 5.751253 5.985256 6.463182 3.227053 3.721498 2.332911 1.719617 2.235291 2.215228 3.308356 3.775252 2.412825 0.990663 1.566529 0.000000 6.110023 7.226407 5.762541 2.782909 3.333879 4.361836 4.135925 3.180396 4.964447 7.569901 8.527292 6.602927 6.446083 6.441350 6.853847 6.219781 3.858264 3.361704 3.353772 6.406934 6.779500 6.197621 5.987592 6.735014 5.169990 0.000000 5.309524 6.903692 5.336554 1.803615 2.384490 3.646695 3.586596 2.272122 4.188998 7.354630 8.291000 6.110964 5.838527 6.510059 6.821200 6.403652 4.530430 4.000669 3.998885 6.414379 6.699556 6.337373 6.361092 7.183956 5.638680 0.980973 0.000000 6.070323 6.786293 5.279412 3.163796 3.793385 4.072983 3.688056 3.268191 4.770146 7.109621 8.066104 6.182786 6.155697 5.708813 6.209641 5.523753 3.345999 2.667089 3.066217 6.134085 6.432420 5.826811 5.433826 6.178215 4.620421 0.979148 1.553790 0.000000 4.143769 3.419180 1.944683 4.192691 5.056246 2.859954 1.901125 3.585089 3.160880 3.839309 4.740875 2.907624 3.264821 2.756599 3.007640 3.053635 3.989718 3.404623 4.053228 4.069855 3.844676 3.916051 4.017242 4.936247 3.828815 4.193611 4.013285 3.558179 0.000000 4.794792 3.081525 2.125863 5.166158 6.039800 3.747920 2.783284 4.572338 3.985685 3.311773 4.187603 2.999303 3.599045 1.773565 2.131541 2.154626 3.916282 3.430368 4.154639 3.724833 3.409668 3.442535 3.398888 4.269322 3.389774 4.934594 4.875371 4.232613 0.987738 0.000000 3.943014 3.371406 2.238833 3.883506 4.816919 3.135650 2.305686 3.459341 3.278642 3.723132 4.671775 3.078751 3.263772 3.100884 3.192098 3.169270 3.710723 3.304530 3.567114 3.415508 3.346461 3.371415 3.762656 4.722486 3.550264 3.886286 3.692842 3.425580 0.987907 1.566816 0.000000 6.422869 6.518945 5.817085 4.313561 5.108762 5.659871 5.173567 4.719850 5.926202 6.564996 7.493018 6.541128 6.470287 5.833139 6.071655 5.297303 2.798515 3.033573 1.841194 4.557506 5.233186 4.369499 4.441915 5.102580 3.715837 2.709917 3.123108 2.959026 4.384177 4.799948 3.634800 0.000000 6.984660 7.260302 6.647345 4.750287 5.455611 6.404418 5.998110 5.300873 6.621034 7.283209 8.185015 7.318638 7.178184 6.721236 6.912755 6.146783 3.537140 3.882875 2.562273 5.094916 5.848566 4.978040 5.146183 5.726121 4.447919 3.226379 3.622349 3.674351 5.308232 5.733373 4.516938 0.964715 0.000000 6.227800 6.758041 5.750477 3.606120 4.343936 5.130624 4.730812 4.054805 5.507310 6.925277 7.876217 6.528267 6.410664 6.042460 6.349795 5.617961 3.043973 2.984097 2.215469 5.224565 5.786690 5.033391 4.992430 5.698095 4.203422 1.732172 2.210276 2.117623 4.229784 4.792645 3.602412 0.990474 1.569513 0.000000 4.150882 3.902548 3.438898 3.960525 4.908018 4.198864 3.633369 3.921340 4.105028 4.090005 4.998586 3.976245 3.892364 4.232762 4.102513 4.011823 3.887865 3.860302 3.360812 2.754324 3.062682 3.003400 3.938346 4.850071 3.732702 3.994642 3.800059 3.915863 2.749294 3.144927 1.761766 2.766966 3.426884 3.070459 0.000000 4.935784 4.813637 4.271775 3.944930 4.874551 4.661164 4.112544 4.090966 4.712756 4.921009 5.839511 4.892014 4.814482 4.697600 4.718414 4.320311 3.306033 3.384095 2.611974 3.186496 3.705137 3.247748 3.889428 4.738237 3.479537 3.418266 3.404082 3.440344 3.219038 3.626561 2.281802 1.793179 2.466226 2.210568 0.981016 0.000000 4.636412 3.505122 3.581172 4.937509 5.884092 4.929412 4.280754 4.849138 4.774928 3.479154 4.356043 4.014629 4.079260 3.857126 3.606291 3.544227 3.958421 4.091975 3.534176 1.775238 2.176248 2.129567 3.378903 4.250146 3.390944 4.836528 4.733597 4.681890 3.084277 3.181362 2.174624 3.247876 3.857414 3.754670 0.985407 1.573451 0.000000 6.298187 6.066642 4.635173 4.395722 5.103844 4.141991 3.443684 4.110727 4.890013 6.303860 7.224379 5.608121 5.864563 4.351572 5.037031 4.238545 2.808268 1.844178 3.066686 5.715682 5.858540 5.224816 4.471811 5.171697 3.748316 2.800763 3.200518 1.831657 2.732206 3.093703 3.007744 3.845184 4.740224 3.357285 4.127510 3.887369 4.635960 0.000000 5.472406 5.123166 3.651391 4.147375 4.930130 3.458245 2.643339 3.709567 4.125534 5.417868 6.331702 4.625293 4.912883 3.633498 4.233913 3.660250 3.106938 2.237253 3.309723 5.101795 5.125224 4.699261 4.186990 4.988947 3.630331 3.164568 3.310259 2.283972 1.757450 2.187605 2.164549 3.947096 4.891722 3.560433 3.547315 3.530747 4.028440 0.986741 0.000000 6.805657 6.552743 5.030732 4.953796 5.561110 4.411487 3.759800 4.574302 5.246529 6.815436 7.695664 5.999934 6.314115 4.655698 5.422941 4.651419 3.509105 2.534135 3.909398 6.490002 6.552489 5.960619 5.065475 5.693725 4.388984 3.468315 3.841178 2.497182 3.239132 3.514302 3.727514 4.782995 5.657351 4.251847 5.016392 4.836065 5.500780 0.964903 1.563185 0.000000 2.728653 5.109443 4.246152 2.826158 3.461800 3.744954 3.850104 2.995427 3.283143 5.676783 6.416664 4.449593 3.758382 6.466032 6.200067 6.512672 6.294602 6.081014 5.633429 5.087073 5.175973 5.611577 6.696073 7.616025 6.457520 4.575149 3.851329 4.886261 4.314803 5.066223 3.600104 4.358069 4.667605 4.255475 2.768271 3.170680 3.494277 5.720286 5.153577 6.493532 0.000000 2.994109 5.615921 4.418584 1.867762 2.497570 3.279123 3.494458 2.175502 3.014460 6.219515 7.013548 4.766898 4.107150 6.632477 6.499081 6.687463 6.119550 5.802172 5.465431 5.632141 5.745579 6.024988 6.879002 7.807026 6.517846 3.861274 3.043564 4.234077 4.211641 5.075624 3.597235 4.171387 4.510049 3.853043 3.044922 3.268408 3.925811 5.245138 4.773688 5.974026 0.977990 0.000000 0.988486 4.341106 3.340202 3.422045 3.947246 3.029777 3.281012 3.090477 2.209622 5.127838 5.745051 3.281064 2.395041 6.192070 5.821624 6.495993 7.094851 6.736758 6.620756 5.454307 5.218901 6.017136 7.129048 8.079205 7.036057 5.549117 4.749987 5.629530 4.113591 4.823790 3.699650 5.688351 6.171294 5.526173 3.544648 4.254084 4.112019 6.075703 5.320062 6.690463 1.752873 2.132150 0.000000 3.042201 4.509328 3.786843 3.100852 3.909608 3.775908 3.627528 3.191166 3.418992 4.970970 5.768309 4.091451 3.578264 5.645765 5.395969 5.618335 5.452864 5.301993 4.815009 4.157699 4.303753 4.644118 5.728123 6.642338 5.512124 4.273206 3.704865 4.472681 3.666670 4.331582 2.837378 3.677154 4.084956 3.711390 1.797379 2.277589 2.520843 5.135054 4.546129 5.961914 0.981708 1.538826 2.172920 0.000000 0.964599 4.807529 3.869725 4.496282 4.796586 3.533578 3.988500 4.014793 2.569793 5.708173 6.138840 3.505801 2.538123 7.006739 6.563550 7.475496 8.479424 8.050516 8.080323 6.620372 6.212801 7.218041 8.348085 9.291759 8.335270 6.866832 6.013148 6.892807 5.097521 5.738945 4.905097 7.233294 7.732163 7.025115 5.014323 5.780035 5.484009 7.205020 6.397924 7.688979 3.232621 3.515572 1.567332 3.732680 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7142,-2.849,.3373;1.3456,-3.3103,-.0289;-.1385,-2.272,-1.099;-3.5635,1.0007,.0409;-4.5035,1.1618,-.1082;-2.6155,-.8776,-1.704;-1.6564,-.7035,-1.7092;-3.2845,.3589,-.6573;-2.7135,-1.6467,-1.1085;2.2704,-3.1605,.2793;2.686,-4.0287,.3422;-.2157,-3.2054,-.8271;-1.0621,-3.2292,-.3372;2.8157,-1.0843,-1.5606;2.7543,-1.8627,-.9725;3.2071,-.3833,-.9989;2.008,3.0042,-.2026;1.4221,2.7845,-.9551;1.3996,3.0211,.563;2.537,-.9389,1.96;2.4895,-1.7592,1.4291;3.0136,-.3012,1.3911;3.6798,.9078,.1827;4.587,1.2344,.2155;3.1009,1.6999,.0458;-1.8462,3.1686,-.2681;-2.4859,2.4307,-.1754;-1.2427,2.8894,-.9869;.1683,-.3621,-1.2988;1.114,-.5937,-1.4649;.1159,-.1854,-.3283;-.0268,2.8208,1.7099;-.2293,3.3027,2.5207;-.757,3.0176,1.0703;.0334,.0705,1.4129;.06,1.0331,1.6001;.9059,-.2903,1.6951;.0713,2.2508,-2.0916;.0793,1.2788,-1.922;.0609,2.3607,-3.0501;-2.5448,-.7211,2.037;-3.0072,-.0865,1.454;-2.6999,-2.1557,1.0417;-1.597,-.4981,1.9121;-3.4226,-3.4626,.5659; 0.3074357 0.2808105 0.1995085 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.12D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23186707490 -1147.23186707 1 1.143320111856e+03 -5.649295337050e+03 1.889861211029e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13747 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.63D+01 1.32D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.10D+00 1.49D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.25D-02 1.52D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.79D-05 6.16D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.06D-07 1.96D-05. 73 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.09D-10 6.90D-07. 6 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.67D-14 2.07D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 3.86D-16 1.60D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 5.33D-16 2.16D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 2.89D-16 1.17D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 1.22D-15 3.00D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 3.94D-16 1.57D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 7.69D-16 2.23D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 6.43D-16 1.85D-09. 3 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 7.41D-16 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 778 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.345 -0.767 172.451 -0.145 0.136 163.828 160.578 -0.147 159.513 -0.572 0.098 151.811 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18399S Thu Jul 18 11:49:18 2024 -19.12878 -19.12855 -19.12799 -19.12769 -19.12705 -19.12674 -19.12124 -19.11948 -19.11744 -19.11672 -19.11591 -19.11414 -19.11342 -19.11334 -19.11317 -1.03021 -1.02376 -1.02263 -1.01854 -1.01670 -1.01548 -1.01304 -1.00870 -1.00375 -1.00180 -1.00072 -0.99483 -0.99246 -0.99102 -0.98935 -0.54611 -0.54397 -0.54178 -0.53977 -0.53794 -0.53690 -0.53364 -0.52965 -0.52829 -0.52431 -0.52372 -0.52186 -0.52009 -0.51932 -0.51577 -0.44763 -0.44176 -0.43654 -0.43231 -0.41766 -0.41198 -0.40217 -0.39657 -0.39561 -0.39322 -0.38686 -0.38354 -0.37633 -0.37329 -0.36107 -0.33000 -0.32937 -0.32896 -0.32862 -0.32618 -0.32557 -0.32422 -0.32265 -0.32163 -0.31851 -0.31692 -0.31669 -0.31577 -0.31470 -0.31244 -0.00047 0.02830 0.03043 0.04401 0.05752 0.05989 0.07470 0.07727 0.08305 0.09573 0.10019 0.10771 0.11147 0.11312 0.11660 0.12326 0.12576 0.12965 0.13695 0.14320 0.14837 0.15240 0.15732 0.15807 0.16268 0.16774 0.17204 0.17543 0.18156 0.18641 0.19019 0.19360 0.19953 0.20229 0.20550 0.20870 0.21164 0.21915 0.22138 0.22334 0.22687 0.23172 0.23370 0.23783 0.24276 0.24551 0.25240 0.25273 0.25695 0.26053 0.26295 0.26615 0.26773 0.27065 0.27253 0.27526 0.27868 0.28275 0.28607 0.28728 0.29073 0.29185 0.29460 0.29749 0.30166 0.30460 0.30535 0.30963 0.31138 0.32383 0.33722 0.35246 0.35779 0.36583 0.37208 0.38148 0.39125 0.41549 0.42426 0.43945 0.45936 0.46296 0.47457 0.47929 0.49770 0.50101 0.51469 0.51552 0.52349 0.53155 0.53628 0.54487 0.54679 0.54861 0.56005 0.56342 0.57199 0.57457 0.57672 0.58261 0.58435 0.59731 0.60221 0.60955 0.61522 0.61601 0.64507 0.64855 0.65230 0.65355 0.65911 0.66483 0.67762 0.68004 0.68647 0.69614 0.70290 0.72516 0.74571 0.75963 0.93871 0.95134 0.96275 0.96567 0.97253 0.97318 0.98871 0.99786 1.00891 1.01133 1.01540 1.01983 1.02681 1.03352 1.03881 1.04241 1.04981 1.05324 1.05771 1.05946 1.06580 1.06676 1.07119 1.07894 1.08254 1.08698 1.09028 1.09464 1.09989 1.10618 1.10770 1.11490 1.11776 1.12062 1.12381 1.12913 1.14586 1.14957 1.14995 1.15760 1.17204 1.18158 1.19342 1.21581 1.23806 1.24794 1.26031 1.26513 1.26987 1.27975 1.28911 1.29172 1.30111 1.30598 1.31207 1.31995 1.32831 1.33941 1.34294 1.34648 1.35161 1.35860 1.36803 1.37498 1.38289 1.39519 1.40147 1.40763 1.41526 1.42804 1.43916 1.44209 1.45011 1.45809 1.47120 1.47239 1.48016 1.48823 1.49774 1.50825 1.51297 1.52267 1.52677 1.54414 1.55316 1.55752 1.56469 1.57126 1.58212 1.58644 1.60005 1.60927 1.61535 1.62166 1.63189 1.64670 1.65249 1.66890 1.67786 1.68701 1.70055 1.71441 1.72050 1.72584 1.73312 1.74700 1.75025 1.75687 1.76567 1.77074 1.77563 1.79258 1.79515 1.81049 1.81837 1.83409 1.84422 1.85725 1.87697 1.89541 2.03946 2.04352 2.05321 2.06170 2.06564 2.06927 2.15822 2.16383 2.19847 2.22557 2.24307 2.26714 2.28848 2.31409 2.33127 2.34338 2.34839 2.35388 2.36363 2.37385 2.38317 2.38935 2.39272 2.42209 2.43275 2.44311 2.45024 2.47768 2.49593 2.51768 2.52932 2.53313 2.55492 2.56631 2.57892 2.58778 2.65289 2.67963 2.68706 2.69866 2.71358 2.71591 2.72661 2.73032 2.74418 2.74879 2.75453 2.76805 2.77196 2.79066 2.79819 2.81615 2.82962 2.84296 2.86093 2.86569 2.88913 2.89552 2.92637 2.97608 3.06843 3.07643 3.08063 3.08508 3.08932 3.09208 3.09512 3.10455 3.10679 3.11168 3.11485 3.11799 3.11986 3.12620 3.13821 3.14169 3.14636 3.14749 3.15374 3.15693 3.16504 3.16690 3.18014 3.18902 3.19130 3.19533 3.19828 3.21073 3.22168 3.22891 3.29704 3.31053 3.31365 3.31639 3.31825 3.32170 3.32676 3.33928 3.34258 3.35357 3.36922 3.37540 3.38770 3.39234 3.39570 3.68784 3.69862 3.70811 3.71257 3.71863 3.72200 3.73588 3.74249 3.74699 3.74853 3.75572 3.76186 3.76652 3.78346 3.84289 3.91664 3.91943 3.92132 3.92707 3.93144 3.93280 3.94020 3.94290 3.94970 3.95808 3.96231 3.97234 3.98156 4.00039 4.04014 5.00391 5.01058 5.01353 5.02439 5.02741 5.03706 5.03905 5.04269 5.04977 5.05210 5.06752 5.06836 5.07905 5.15948 5.24749 5.38012 5.40267 5.42240 5.42936 5.44428 5.44853 5.45260 5.45890 5.46069 5.47271 5.48981 5.52094 5.53256 5.55471 5.58822 5.65022 5.65930 5.66870 5.67156 5.67580 5.67926 5.68745 5.69976 5.71033 5.71681 5.75401 5.77266 5.78932 5.79699 5.82008 49.88966 49.89174 49.90330 49.91093 49.91954 49.92143 49.92355 49.93122 49.94437 49.95278 49.96159 49.96642 49.97133 49.97769 50.00262 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.782665 0.399422 0.345134 -0.744187 0.341098 -0.701267 0.340002 0.402805 0.364397 -0.765905 0.358271 -0.752060 0.403936 -0.744605 0.360450 0.385975 -0.704030 0.363952 0.350601 -0.757625 0.389226 0.381820 -0.781033 0.354768 0.410775 -0.751377 0.391634 0.377425 -0.833539 0.435386 0.431491 -0.764380 0.357066 0.383557 -0.883408 0.441132 0.436334 -0.771128 0.412796 0.353915 -0.712746 0.349370 0.405641 0.366396 0.355180 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 6 10 12 14 17 20 23 26 29 32 35 38 41 O O O O O O O O O O O O O O O -0.021844 -0.000284 0.003132 -0.008211 -0.002990 0.001820 0.010523 0.013421 -0.015490 0.017682 0.033338 -0.023757 -0.005941 -0.004417 0.003019 -0.00000 -5.68257617e-01 -1.43147042e-01 -9.80226717e-02 1.73344691e+02 -7.67206818e-01 1.72450739e+02 -1.44881050e-01 1.36346475e-01 1.63828392e+02 -10.4685 -1.4295 -0.0000 0.0010 0.0012 6.5180 34.6314 38.9226 44.3542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.5061 38.6926 43.9526 48.3707 51.4446 58.2951 64.7179 65.8036 68.3263 70.0337 71.8608 81.5566 84.7739 91.9128 98.9134 126.9325 137.9604 148.6758 155.3728 165.2147 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 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 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 15-agua/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1468.9186875822 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0507772423 PCM SMD-Coulomb. 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3.869725 4.496282 4.796586 3.533578 3.988500 4.014793 2.569793 5.708173 6.138840 3.505801 2.538123 7.006739 6.563550 7.475496 8.479424 8.050516 8.080323 6.620372 6.212801 7.218041 8.348085 9.291759 8.335270 6.866832 6.013148 6.892807 5.097521 5.738945 4.905097 7.233294 7.732163 7.025115 5.014323 5.780035 5.484009 7.205020 6.397924 7.688979 3.232621 3.515572 1.567332 3.732680 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7142,-2.849,.3373;1.3456,-3.3103,-.0289;-.1385,-2.272,-1.099;-3.5635,1.0007,.0409;-4.5035,1.1618,-.1082;-2.6155,-.8776,-1.704;-1.6564,-.7035,-1.7092;-3.2845,.3589,-.6573;-2.7135,-1.6467,-1.1085;2.2704,-3.1605,.2793;2.686,-4.0287,.3422;-.2157,-3.2054,-.8271;-1.0621,-3.2292,-.3372;2.8157,-1.0843,-1.5606;2.7543,-1.8627,-.9725;3.2071,-.3833,-.9989;2.008,3.0042,-.2026;1.4221,2.7845,-.9551;1.3996,3.0211,.563;2.537,-.9389,1.96;2.4895,-1.7592,1.4291;3.0136,-.3012,1.3911;3.6798,.9078,.1827;4.587,1.2344,.2155;3.1009,1.6999,.0458;-1.8462,3.1686,-.2681;-2.4859,2.4307,-.1754;-1.2427,2.8894,-.9869;.1683,-.3621,-1.2988;1.114,-.5937,-1.4649;.1159,-.1854,-.3283;-.0268,2.8208,1.7099;-.2293,3.3027,2.5207;-.757,3.0176,1.0703;.0334,.0705,1.4129;.06,1.0331,1.6001;.9059,-.2903,1.6951;.0713,2.2508,-2.0916;.0793,1.2788,-1.922;.0609,2.3607,-3.0501;-2.5448,-.7211,2.037;-3.0072,-.0865,1.454;-2.6999,-2.1557,1.0417;-1.597,-.4981,1.9121;-3.4226,-3.4626,.5659; 0.3074357 0.2808105 0.1995085 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.12D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23186707490 -1147.23186707 1 1.143320104590e+03 -5.649295335402e+03 1.889861216647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT225.400S Thu Jul 18 11:49:34 2024 -19.12878 -19.12855 -19.12799 -19.12769 -19.12705 -19.12674 -19.12124 -19.11948 -19.11744 -19.11672 -19.11591 -19.11414 -19.11342 -19.11334 -19.11317 -1.03021 -1.02376 -1.02263 -1.01854 -1.01670 -1.01548 -1.01304 -1.00870 -1.00375 -1.00180 -1.00072 -0.99483 -0.99246 -0.99102 -0.98935 -0.54611 -0.54397 -0.54178 -0.53977 -0.53794 -0.53690 -0.53364 -0.52965 -0.52829 -0.52431 -0.52372 -0.52186 -0.52009 -0.51932 -0.51577 -0.44763 -0.44176 -0.43654 -0.43231 -0.41766 -0.41198 -0.40217 -0.39657 -0.39561 -0.39322 -0.38686 -0.38354 -0.37633 -0.37329 -0.36107 -0.33000 -0.32937 -0.32896 -0.32862 -0.32618 -0.32557 -0.32422 -0.32265 -0.32163 -0.31851 -0.31692 -0.31669 -0.31577 -0.31470 -0.31244 -0.00047 0.02830 0.03043 0.04401 0.05752 0.05989 0.07470 0.07727 0.08305 0.09573 0.10019 0.10771 0.11147 0.11312 0.11660 0.12326 0.12576 0.12965 0.13695 0.14320 0.14837 0.15240 0.15732 0.15807 0.16268 0.16774 0.17204 0.17543 0.18156 0.18641 0.19019 0.19360 0.19953 0.20229 0.20550 0.20870 0.21164 0.21915 0.22138 0.22334 0.22687 0.23172 0.23370 0.23783 0.24276 0.24551 0.25240 0.25273 0.25695 0.26053 0.26295 0.26615 0.26773 0.27065 0.27253 0.27526 0.27868 0.28275 0.28607 0.28728 0.29073 0.29185 0.29460 0.29749 0.30166 0.30460 0.30535 0.30963 0.31138 0.32383 0.33722 0.35246 0.35779 0.36583 0.37208 0.38148 0.39125 0.41549 0.42426 0.43945 0.45936 0.46296 0.47457 0.47929 0.49770 0.50101 0.51469 0.51552 0.52349 0.53155 0.53628 0.54487 0.54679 0.54861 0.56005 0.56342 0.57199 0.57457 0.57672 0.58261 0.58435 0.59731 0.60221 0.60955 0.61522 0.61601 0.64507 0.64855 0.65230 0.65355 0.65911 0.66483 0.67762 0.68004 0.68647 0.69614 0.70290 0.72516 0.74571 0.75963 0.93871 0.95134 0.96275 0.96567 0.97253 0.97318 0.98871 0.99786 1.00891 1.01133 1.01540 1.01983 1.02681 1.03352 1.03881 1.04241 1.04981 1.05324 1.05771 1.05946 1.06580 1.06676 1.07119 1.07894 1.08254 1.08698 1.09028 1.09464 1.09989 1.10618 1.10770 1.11490 1.11776 1.12062 1.12381 1.12913 1.14586 1.14957 1.14995 1.15760 1.17204 1.18158 1.19342 1.21581 1.23806 1.24794 1.26031 1.26513 1.26987 1.27975 1.28911 1.29172 1.30111 1.30598 1.31207 1.31995 1.32831 1.33941 1.34294 1.34648 1.35161 1.35860 1.36803 1.37498 1.38289 1.39519 1.40147 1.40763 1.41526 1.42804 1.43916 1.44209 1.45011 1.45809 1.47120 1.47239 1.48016 1.48823 1.49774 1.50825 1.51297 1.52267 1.52677 1.54414 1.55316 1.55752 1.56469 1.57126 1.58212 1.58644 1.60005 1.60927 1.61535 1.62166 1.63189 1.64670 1.65249 1.66890 1.67786 1.68701 1.70055 1.71441 1.72050 1.72584 1.73312 1.74700 1.75025 1.75687 1.76567 1.77074 1.77563 1.79258 1.79515 1.81049 1.81837 1.83409 1.84422 1.85725 1.87697 1.89541 2.03946 2.04352 2.05321 2.06170 2.06564 2.06927 2.15822 2.16383 2.19847 2.22557 2.24307 2.26714 2.28848 2.31409 2.33127 2.34338 2.34839 2.35388 2.36363 2.37385 2.38317 2.38935 2.39272 2.42209 2.43275 2.44311 2.45024 2.47768 2.49593 2.51768 2.52932 2.53313 2.55492 2.56631 2.57892 2.58778 2.65289 2.67963 2.68706 2.69866 2.71358 2.71591 2.72661 2.73032 2.74418 2.74879 2.75453 2.76805 2.77196 2.79066 2.79819 2.81615 2.82962 2.84296 2.86093 2.86569 2.88913 2.89552 2.92637 2.97608 3.06843 3.07643 3.08063 3.08508 3.08932 3.09208 3.09512 3.10455 3.10679 3.11168 3.11485 3.11799 3.11986 3.12620 3.13821 3.14169 3.14636 3.14749 3.15374 3.15693 3.16504 3.16690 3.18014 3.18902 3.19130 3.19533 3.19828 3.21073 3.22168 3.22891 3.29704 3.31053 3.31365 3.31639 3.31825 3.32170 3.32676 3.33928 3.34258 3.35357 3.36922 3.37540 3.38770 3.39234 3.39570 3.68784 3.69862 3.70811 3.71257 3.71863 3.72200 3.73588 3.74249 3.74699 3.74853 3.75572 3.76186 3.76652 3.78346 3.84289 3.91664 3.91943 3.92132 3.92707 3.93144 3.93280 3.94020 3.94290 3.94970 3.95808 3.96231 3.97234 3.98156 4.00039 4.04014 5.00391 5.01058 5.01353 5.02439 5.02741 5.03706 5.03905 5.04269 5.04977 5.05210 5.06752 5.06836 5.07905 5.15948 5.24749 5.38012 5.40267 5.42240 5.42936 5.44428 5.44853 5.45260 5.45890 5.46069 5.47271 5.48981 5.52094 5.53256 5.55471 5.58822 5.65022 5.65930 5.66870 5.67156 5.67580 5.67926 5.68745 5.69976 5.71033 5.71681 5.75401 5.77266 5.78932 5.79699 5.82008 49.88966 49.89174 49.90331 49.91093 49.91954 49.92143 49.92355 49.93122 49.94437 49.95278 49.96159 49.96642 49.97133 49.97769 50.00263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.782665 0.399422 0.345135 -0.744187 0.341098 -0.701267 0.340002 0.402805 0.364397 -0.765905 0.358271 -0.752060 0.403936 -0.744605 0.360450 0.385975 -0.704030 0.363952 0.350601 -0.757625 0.389226 0.381820 -0.781033 0.354768 0.410775 -0.751377 0.391634 0.377425 -0.833539 0.435386 0.431490 -0.764381 0.357066 0.383557 -0.883407 0.441132 0.436334 -0.771128 0.412796 0.353915 -0.712746 0.349370 0.405641 0.366396 0.355180 0.00000 -1.4444 -0.3638 -0.2491 1.5102 -83.8155 -102.3264 -115.3619 2.3055 -0.0268 -2.7909 16.6858 -1.8251 -14.8606 2.3055 -0.0268 -2.7909 -39.9285 -120.2411 -34.9338 5.3347 -26.8656 12.5490 -3.9256 80.4707 53.6025 3.5198 -2228.5586 -2782.7215 -1144.9165 122.4079 35.5414 -50.1057 -12.3675 -9.9256 -16.1030 -813.1743 -949.8856 -566.3118 -33.7982 -32.1145 8.4713 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2318671 RMSD=9.904e-10 Dipole=0.5607532,0.1750972,-0.0889577 Quadrupole=12.1761794,-1.1827112,-10.9934682,2.4262883,0.2225466,2.2257358 PG=C01 [X(H30O15)] 0 2.5470548101 2.9881597645 0.4055701167 0 -1.5270679122 3.2321051412 -0.0077709525 0 0.0245467898 2.2895690188 -1.0706824518 0 3.6089719017 -0.8056514663 0.0749842442 0 4.5581366922 -0.9133561007 -0.0638235209 0 2.5812808583 1.0398058107 -1.6598881792 0 1.6332376409 0.8137810071 -1.6795077419 0 3.3038658397 -0.1712968459 -0.619143809 0 2.6298004469 1.8056288516 -1.0541207003 0 -2.4460272763 3.0283304973 0.2865614559 0 -2.9091930083 3.8717724574 0.3542524415 0 0.0473367558 3.2223151181 -0.7868627467 0 0.8850210019 3.2861332384 -0.2857463575 0 -2.8544218418 0.9485677157 -1.5845272251 0 -2.842894845 1.721814274 -0.9865628633 0 -3.2138316149 0.2203521828 -1.0361824946 0 -1.8414189263 -3.1064026171 -0.2642800922 0 -1.2591431287 -2.8458619974 -1.0064495316 0 -1.2424715799 -3.0997063258 0.5089483305 0 -2.6115967632 0.7747787208 1.9374856904 0 -2.602371635 1.6029667659 1.4169499365 0 -3.0456253305 0.119189792 1.354984241 0 -3.6298336374 -1.1091372501 0.1239495186 0 -4.5181234759 -1.4850656439 0.1411361309 0 -3.0068319009 -1.8668024512 -0.0147079023 0 2.0165254853 -3.0598627009 -0.2817063996 0 2.6137848981 -2.2894251753 -0.1720884938 0 1.4076325098 -2.805029874 -1.0049218051 0 -0.1749540635 0.368421679 -1.2969177691 0 -1.129799771 0.5502326018 -1.4725346378 0 -0.1249515147 0.1828469201 -0.3278861013 0 0.1566315482 -2.8362662325 1.6764692555 0 0.3752258638 -3.3164616386 2.4841228712 0 0.904325931 -2.9850449713 1.0441274623 0 -0.0500320042 -0.0898258687 1.4110377807 0 -0.0263256437 -1.0547091956 1.5866238625 0 -0.944345317 0.2192952707 1.6861282022 0 0.0743215647 -2.2252349937 -2.1189630352 0 0.0111637929 -1.2572678563 -1.9381083161 0 0.1025896459 -2.3224458362 -3.078539945 0 2.4732047561 0.8332278393 2.0778020119 0 2.9767148411 0.2319767317 1.4934739322 0 2.5619699427 2.2863413994 1.1015104553 0 1.5405746388 0.5604636255 1.9379778793 0 3.2179747238 3.6364635384 0.6505579189 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5471,2.9882,.4056;-1.5271,3.2321,-.0078;.0245,2.2896,-1.0707;3.609,-.8057,.075;4.5581,-.9134,-.0638;2.5813,1.0398,-1.6599;1.6332,.8138,-1.6795;3.3039,-.1713,-.6191;2.6298,1.8056,-1.0541;-2.446,3.0283,.2866;-2.9092,3.8718,.3543;.0473,3.2223,-.7869;.885,3.2861,-.2857;-2.8544,.9486,-1.5845;-2.8429,1.7218,-.9866;-3.2138,.2204,-1.0362;-1.8414,-3.1064,-.2643;-1.2591,-2.8459,-1.0065;-1.2425,-3.0997,.5089;-2.6116,.7748,1.9375;-2.6024,1.603,1.4169;-3.0456,.1192,1.355;-3.6298,-1.1091,.124;-4.5181,-1.4851,.1411;-3.0068,-1.8668,-.0147;2.0165,-3.0599,-.2817;2.6138,-2.2894,-.1721;1.4076,-2.805,-1.0049;-.175,.3684,-1.2969;-1.1298,.5502,-1.4725;-.125,.1828,-.3279;.1566,-2.8363,1.6765;.3752,-3.3165,2.4841;.9043,-2.985,1.0441;-.05,-.0898,1.411;-.0263,-1.0547,1.5866;-.9443,.2193,1.6861;.0743,-2.2252,-2.119;.0112,-1.2573,-1.9381;.1026,-2.3224,-3.0785;2.4732,.8332,2.0778;2.9767,.232,1.4935;2.562,2.2863,1.1015;1.5406,.5605,1.938;3.218,3.6365,.6506; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 15-agua/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1468.9186875822 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0507772423 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.102296 0.000000 3.005062 2.103726 0.000000 3.953474 6.533700 4.872478 0.000000 4.414364 7.363267 5.641448 0.965288 0.000000 2.839608 4.941072 2.906193 2.733431 3.204719 0.000000 3.148100 4.316309 2.266386 3.099085 3.761446 0.974812 0.000000 3.406606 5.940946 4.124764 0.988590 1.559560 1.752726 2.210373 0.000000 1.880405 4.517658 2.649872 3.008727 3.477362 0.977647 1.538833 2.133496 0.000000 4.994662 0.986226 2.914038 7.169881 8.044748 5.746018 5.040839 6.642228 5.390404 0.000000 5.527571 1.565409 3.625002 8.027625 8.878809 6.497854 5.841333 7.476363 6.077245 0.964624 0.000000 2.779445 1.756653 0.975238 5.445415 6.162295 3.456355 3.018764 4.706348 2.957625 2.721532 3.234966 0.000000 1.824572 2.428654 1.532867 4.928766 5.583613 3.132339 2.935119 4.232704 2.413824 3.389673 3.892124 0.978215 0.000000 6.107076 3.076129 3.217263 6.899762 7.792646 5.436991 4.490688 6.333291 5.576072 2.827220 3.508132 3.771790 4.597225 0.000000 5.709047 2.229442 2.924319 7.010103 7.910173 5.508192 4.619573 6.442168 5.473754 1.866905 2.534660 3.262640 4.103120 0.977550 0.000000 6.551887 3.601869 3.843168 6.988421 7.914181 5.885902 4.925455 6.542759 6.054871 3.197486 3.919054 4.439500 5.173274 0.979875 1.547399 0.000000 7.539966 6.351480 5.766162 5.925818 6.767861 6.220855 5.426228 5.934200 6.689073 6.189017 7.086441 6.625191 6.949709 4.383151 4.983606 3.680577 0.000000 7.107514 6.165292 5.293830 5.387996 6.201924 5.502204 4.712946 5.303240 6.063211 6.130800 7.049879 6.211110 6.535918 4.156535 4.834494 3.636394 0.978643 0.000000 7.171702 6.359232 5.757157 5.384006 6.225372 6.038253 5.326765 5.524252 6.442048 6.249067 7.169617 6.581086 6.777663 4.834206 5.295750 4.158903 0.978093 1.536602 0.000000 5.818720 3.316426 4.277022 6.682974 7.632831 6.322762 5.576987 6.513379 6.122467 2.798475 3.490926 4.525753 4.845204 3.534649 3.082278 3.084279 4.528191 4.858490 4.350501 0.000000 5.427545 2.416650 3.682450 6.795815 7.732881 6.054282 5.305775 6.494408 5.789895 1.825893 2.524073 3.807891 4.230146 3.082310 2.418440 2.881556 5.058038 5.241107 4.978848 0.978232 0.000000 6.356921 3.722010 4.474412 6.839400 7.803612 6.449734 5.619818 6.655644 6.392051 3.156603 3.886123 4.876813 5.307684 3.060254 2.844705 2.399209 3.804810 4.190396 3.785292 0.978512 1.549809 0.000000 7.417621 4.825491 5.131554 7.245330 8.192463 6.810138 5.886424 7.036187 7.004765 4.306562 5.038038 5.754358 6.314283 2.784655 3.141146 1.812872 2.708915 3.148680 3.132106 2.806218 3.175380 1.834539 0.000000 8.366386 5.587512 6.029281 8.155713 9.096558 7.747271 6.814593 7.967906 7.959279 4.968448 5.597302 6.622993 7.220841 3.415902 3.789746 2.448613 3.155605 3.713445 3.670456 3.459568 3.851461 2.493053 0.964716 0.000000 7.388704 5.309295 5.251644 6.700966 7.624974 6.510145 5.611357 6.562392 6.807258 4.936354 5.751253 5.985256 6.463182 3.227053 3.721498 2.332911 1.719617 2.235291 2.215228 3.308356 3.775252 2.412825 0.990663 1.566529 0.000000 6.110023 7.226407 5.762541 2.782909 3.333879 4.361836 4.135925 3.180396 4.964447 7.569901 8.527292 6.602927 6.446083 6.441350 6.853847 6.219781 3.858264 3.361704 3.353772 6.406934 6.779500 6.197621 5.987592 6.735014 5.169990 0.000000 5.309524 6.903692 5.336554 1.803615 2.384490 3.646695 3.586596 2.272122 4.188998 7.354630 8.291000 6.110964 5.838527 6.510059 6.821200 6.403652 4.530430 4.000669 3.998885 6.414379 6.699556 6.337373 6.361092 7.183956 5.638680 0.980973 0.000000 6.070323 6.786293 5.279412 3.163796 3.793385 4.072983 3.688056 3.268191 4.770146 7.109621 8.066104 6.182786 6.155697 5.708813 6.209641 5.523753 3.345999 2.667089 3.066217 6.134085 6.432420 5.826811 5.433826 6.178215 4.620421 0.979148 1.553790 0.000000 4.143769 3.419180 1.944683 4.192691 5.056246 2.859954 1.901125 3.585089 3.160880 3.839309 4.740875 2.907624 3.264821 2.756599 3.007640 3.053635 3.989718 3.404623 4.053228 4.069855 3.844676 3.916051 4.017242 4.936247 3.828815 4.193611 4.013285 3.558179 0.000000 4.794792 3.081525 2.125863 5.166158 6.039800 3.747920 2.783284 4.572338 3.985685 3.311773 4.187603 2.999303 3.599045 1.773565 2.131541 2.154626 3.916282 3.430368 4.154639 3.724833 3.409668 3.442535 3.398888 4.269322 3.389774 4.934594 4.875371 4.232613 0.987738 0.000000 3.943014 3.371406 2.238833 3.883506 4.816919 3.135650 2.305686 3.459341 3.278642 3.723132 4.671775 3.078751 3.263772 3.100884 3.192098 3.169270 3.710723 3.304530 3.567114 3.415508 3.346461 3.371415 3.762656 4.722486 3.550264 3.886286 3.692842 3.425580 0.987907 1.566816 0.000000 6.422869 6.518945 5.817085 4.313561 5.108762 5.659871 5.173567 4.719850 5.926202 6.564996 7.493018 6.541128 6.470287 5.833139 6.071655 5.297303 2.798515 3.033573 1.841194 4.557506 5.233186 4.369499 4.441915 5.102580 3.715837 2.709917 3.123108 2.959026 4.384177 4.799948 3.634800 0.000000 6.984660 7.260302 6.647345 4.750287 5.455611 6.404418 5.998110 5.300873 6.621034 7.283209 8.185015 7.318638 7.178184 6.721236 6.912755 6.146783 3.537140 3.882875 2.562273 5.094916 5.848566 4.978040 5.146183 5.726121 4.447919 3.226379 3.622349 3.674351 5.308232 5.733373 4.516938 0.964715 0.000000 6.227800 6.758041 5.750477 3.606120 4.343936 5.130624 4.730812 4.054805 5.507310 6.925277 7.876217 6.528267 6.410664 6.042460 6.349795 5.617961 3.043973 2.984097 2.215469 5.224565 5.786690 5.033391 4.992430 5.698095 4.203422 1.732172 2.210276 2.117623 4.229784 4.792645 3.602412 0.990474 1.569513 0.000000 4.150882 3.902548 3.438898 3.960525 4.908018 4.198864 3.633369 3.921340 4.105028 4.090005 4.998586 3.976245 3.892364 4.232762 4.102513 4.011823 3.887865 3.860302 3.360812 2.754324 3.062682 3.003400 3.938346 4.850071 3.732702 3.994642 3.800059 3.915863 2.749294 3.144927 1.761766 2.766966 3.426884 3.070459 0.000000 4.935784 4.813637 4.271775 3.944930 4.874551 4.661164 4.112544 4.090966 4.712756 4.921009 5.839511 4.892014 4.814482 4.697600 4.718414 4.320311 3.306033 3.384095 2.611974 3.186496 3.705137 3.247748 3.889428 4.738237 3.479537 3.418266 3.404082 3.440344 3.219038 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3.869725 4.496282 4.796586 3.533578 3.988500 4.014793 2.569793 5.708173 6.138840 3.505801 2.538123 7.006739 6.563550 7.475496 8.479424 8.050516 8.080323 6.620372 6.212801 7.218041 8.348085 9.291759 8.335270 6.866832 6.013148 6.892807 5.097521 5.738945 4.905097 7.233294 7.732163 7.025115 5.014323 5.780035 5.484009 7.205020 6.397924 7.688979 3.232621 3.515572 1.567332 3.732680 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7142,-2.849,.3373;1.3456,-3.3103,-.0289;-.1385,-2.272,-1.099;-3.5635,1.0007,.0409;-4.5035,1.1618,-.1082;-2.6155,-.8776,-1.704;-1.6564,-.7035,-1.7092;-3.2845,.3589,-.6573;-2.7135,-1.6467,-1.1085;2.2704,-3.1605,.2793;2.686,-4.0287,.3422;-.2157,-3.2054,-.8271;-1.0621,-3.2292,-.3372;2.8157,-1.0843,-1.5606;2.7543,-1.8627,-.9725;3.2071,-.3833,-.9989;2.008,3.0042,-.2026;1.4221,2.7845,-.9551;1.3996,3.0211,.563;2.537,-.9389,1.96;2.4895,-1.7592,1.4291;3.0136,-.3012,1.3911;3.6798,.9078,.1827;4.587,1.2344,.2155;3.1009,1.6999,.0458;-1.8462,3.1686,-.2681;-2.4859,2.4307,-.1754;-1.2427,2.8894,-.9869;.1683,-.3621,-1.2988;1.114,-.5937,-1.4649;.1159,-.1854,-.3283;-.0268,2.8208,1.7099;-.2293,3.3027,2.5207;-.757,3.0176,1.0703;.0334,.0705,1.4129;.06,1.0331,1.6001;.9059,-.2903,1.6951;.0713,2.2508,-2.0916;.0793,1.2788,-1.922;.0609,2.3607,-3.0501;-2.5448,-.7211,2.037;-3.0072,-.0865,1.454;-2.6999,-2.1557,1.0417;-1.597,-.4981,1.9121;-3.4226,-3.4626,.5659; 0.3074357 0.2808105 0.1995085 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 7.12D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23186707490 -1147.23186707 1 1.143320104590e+03 -5.649295335402e+03 1.889861216647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT16350.200S Thu Jul 18 12:07:49 2024 -19.12878 -19.12855 -19.12799 -19.12769 -19.12705 -19.12674 -19.12124 -19.11948 -19.11744 -19.11672 -19.11591 -19.11414 -19.11342 -19.11334 -19.11317 -1.03021 -1.02376 -1.02263 -1.01854 -1.01670 -1.01548 -1.01304 -1.00870 -1.00375 -1.00180 -1.00072 -0.99483 -0.99246 -0.99102 -0.98935 -0.54611 -0.54397 -0.54178 -0.53977 -0.53794 -0.53690 -0.53364 -0.52965 -0.52829 -0.52431 -0.52372 -0.52186 -0.52009 -0.51932 -0.51577 -0.44763 -0.44176 -0.43654 -0.43231 -0.41766 -0.41198 -0.40217 -0.39657 -0.39561 -0.39322 -0.38686 -0.38354 -0.37633 -0.37329 -0.36107 -0.33000 -0.32937 -0.32896 -0.32862 -0.32618 -0.32557 -0.32422 -0.32265 -0.32163 -0.31851 -0.31692 -0.31669 -0.31577 -0.31470 -0.31244 -0.00047 0.02830 0.03043 0.04401 0.05752 0.05989 0.07470 0.07727 0.08305 0.09573 0.10019 0.10771 0.11147 0.11312 0.11660 0.12326 0.12576 0.12965 0.13695 0.14320 0.14837 0.15240 0.15732 0.15807 0.16268 0.16774 0.17204 0.17543 0.18156 0.18641 0.19019 0.19360 0.19953 0.20229 0.20550 0.20870 0.21164 0.21915 0.22138 0.22334 0.22687 0.23172 0.23370 0.23783 0.24276 0.24551 0.25240 0.25273 0.25695 0.26053 0.26295 0.26615 0.26773 0.27065 0.27253 0.27526 0.27868 0.28275 0.28607 0.28728 0.29073 0.29185 0.29460 0.29749 0.30166 0.30460 0.30535 0.30963 0.31138 0.32383 0.33722 0.35246 0.35779 0.36583 0.37208 0.38148 0.39125 0.41549 0.42426 0.43945 0.45936 0.46296 0.47457 0.47929 0.49770 0.50101 0.51469 0.51552 0.52349 0.53155 0.53628 0.54487 0.54679 0.54861 0.56005 0.56342 0.57199 0.57457 0.57672 0.58261 0.58435 0.59731 0.60221 0.60955 0.61522 0.61601 0.64507 0.64855 0.65230 0.65355 0.65911 0.66483 0.67762 0.68004 0.68647 0.69614 0.70290 0.72516 0.74571 0.75963 0.93871 0.95134 0.96275 0.96567 0.97253 0.97318 0.98871 0.99786 1.00891 1.01133 1.01540 1.01983 1.02681 1.03352 1.03881 1.04241 1.04981 1.05324 1.05771 1.05946 1.06580 1.06676 1.07119 1.07894 1.08254 1.08698 1.09028 1.09464 1.09989 1.10618 1.10770 1.11490 1.11776 1.12062 1.12381 1.12913 1.14586 1.14957 1.14995 1.15760 1.17204 1.18158 1.19342 1.21581 1.23806 1.24794 1.26031 1.26513 1.26987 1.27975 1.28911 1.29172 1.30111 1.30598 1.31207 1.31995 1.32831 1.33941 1.34294 1.34648 1.35161 1.35860 1.36803 1.37498 1.38289 1.39519 1.40147 1.40763 1.41526 1.42804 1.43916 1.44209 1.45011 1.45809 1.47120 1.47239 1.48016 1.48823 1.49774 1.50825 1.51297 1.52267 1.52677 1.54414 1.55316 1.55752 1.56469 1.57126 1.58212 1.58644 1.60005 1.60927 1.61535 1.62166 1.63189 1.64670 1.65249 1.66890 1.67786 1.68701 1.70055 1.71441 1.72050 1.72584 1.73312 1.74700 1.75025 1.75687 1.76567 1.77074 1.77563 1.79258 1.79515 1.81049 1.81837 1.83409 1.84422 1.85725 1.87697 1.89541 2.03946 2.04352 2.05321 2.06170 2.06564 2.06927 2.15822 2.16383 2.19847 2.22557 2.24307 2.26714 2.28848 2.31409 2.33127 2.34338 2.34839 2.35388 2.36363 2.37385 2.38317 2.38935 2.39272 2.42209 2.43275 2.44311 2.45024 2.47768 2.49593 2.51768 2.52932 2.53313 2.55492 2.56631 2.57892 2.58778 2.65289 2.67963 2.68706 2.69866 2.71358 2.71591 2.72661 2.73032 2.74418 2.74879 2.75453 2.76805 2.77196 2.79066 2.79819 2.81615 2.82962 2.84296 2.86093 2.86569 2.88913 2.89552 2.92637 2.97608 3.06843 3.07643 3.08063 3.08508 3.08932 3.09208 3.09512 3.10455 3.10679 3.11168 3.11485 3.11799 3.11986 3.12620 3.13821 3.14169 3.14636 3.14749 3.15374 3.15693 3.16504 3.16690 3.18014 3.18902 3.19130 3.19533 3.19828 3.21073 3.22168 3.22891 3.29704 3.31053 3.31365 3.31639 3.31825 3.32170 3.32676 3.33928 3.34258 3.35357 3.36922 3.37540 3.38770 3.39234 3.39570 3.68784 3.69862 3.70811 3.71257 3.71863 3.72200 3.73588 3.74249 3.74699 3.74853 3.75572 3.76186 3.76652 3.78346 3.84289 3.91664 3.91943 3.92132 3.92707 3.93144 3.93280 3.94020 3.94290 3.94970 3.95808 3.96231 3.97234 3.98156 4.00039 4.04014 5.00391 5.01058 5.01353 5.02439 5.02741 5.03706 5.03905 5.04269 5.04977 5.05210 5.06752 5.06836 5.07905 5.15948 5.24749 5.38012 5.40267 5.42240 5.42936 5.44428 5.44853 5.45260 5.45890 5.46069 5.47271 5.48981 5.52094 5.53256 5.55471 5.58822 5.65022 5.65930 5.66870 5.67156 5.67580 5.67926 5.68745 5.69976 5.71033 5.71681 5.75401 5.77266 5.78932 5.79699 5.82008 49.88966 49.89174 49.90331 49.91093 49.91954 49.92143 49.92355 49.93122 49.94437 49.95278 49.96159 49.96642 49.97133 49.97769 50.00263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.782665 0.399422 0.345135 -0.744187 0.341098 -0.701267 0.340002 0.402805 0.364397 -0.765905 0.358271 -0.752060 0.403936 -0.744605 0.360450 0.385975 -0.704030 0.363952 0.350601 -0.757625 0.389226 0.381820 -0.781033 0.354768 0.410775 -0.751377 0.391634 0.377425 -0.833539 0.435386 0.431490 -0.764381 0.357066 0.383557 -0.883407 0.441132 0.436334 -0.771128 0.412796 0.353915 -0.712746 0.349370 0.405641 0.366396 0.355180 -0.00000 -1.4444 -0.3638 -0.2491 1.5102 -83.8155 -102.3264 -115.3619 2.3055 -0.0268 -2.7909 16.6858 -1.8251 -14.8606 2.3055 -0.0268 -2.7909 -39.9285 -120.2411 -34.9338 5.3347 -26.8656 12.5490 -3.9256 80.4707 53.6025 3.5198 -2228.5586 -2782.7215 -1144.9165 122.4079 35.5414 -50.1057 -12.3675 -9.9256 -16.1030 -813.1743 -949.8856 -566.3118 -33.7982 -32.1145 8.4713 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2318671 RMSD=9.904e-10 Dipole=0.5607532,0.1750972,-0.0889577 Quadrupole=12.1761794,-1.1827112,-10.9934682,2.4262883,0.2225466,2.2257358 PG=C01 [X(H30O15)] 0 2.5470548101 2.9881597645 0.4055701167 0 -1.5270679122 3.2321051412 -0.0077709525 0 0.0245467898 2.2895690188 -1.0706824518 0 3.6089719017 -0.8056514663 0.0749842442 0 4.5581366922 -0.9133561007 -0.0638235209 0 2.5812808583 1.0398058107 -1.6598881792 0 1.6332376409 0.8137810071 -1.6795077419 0 3.3038658397 -0.1712968459 -0.619143809 0 2.6298004469 1.8056288516 -1.0541207003 0 -2.4460272763 3.0283304973 0.2865614559 0 -2.9091930083 3.8717724574 0.3542524415 0 0.0473367558 3.2223151181 -0.7868627467 0 0.8850210019 3.2861332384 -0.2857463575 0 -2.8544218418 0.9485677157 -1.5845272251 0 -2.842894845 1.721814274 -0.9865628633 0 -3.2138316149 0.2203521828 -1.0361824946 0 -1.8414189263 -3.1064026171 -0.2642800922 0 -1.2591431287 -2.8458619974 -1.0064495316 0 -1.2424715799 -3.0997063258 0.5089483305 0 -2.6115967632 0.7747787208 1.9374856904 0 -2.602371635 1.6029667659 1.4169499365 0 -3.0456253305 0.119189792 1.354984241 0 -3.6298336374 -1.1091372501 0.1239495186 0 -4.5181234759 -1.4850656439 0.1411361309 0 -3.0068319009 -1.8668024512 -0.0147079023 0 2.0165254853 -3.0598627009 -0.2817063996 0 2.6137848981 -2.2894251753 -0.1720884938 0 1.4076325098 -2.805029874 -1.0049218051 0 -0.1749540635 0.368421679 -1.2969177691 0 -1.129799771 0.5502326018 -1.4725346378 0 -0.1249515147 0.1828469201 -0.3278861013 0 0.1566315482 -2.8362662325 1.6764692555 0 0.3752258638 -3.3164616386 2.4841228712 0 0.904325931 -2.9850449713 1.0441274623 0 -0.0500320042 -0.0898258687 1.4110377807 0 -0.0263256437 -1.0547091956 1.5866238625 0 -0.944345317 0.2192952707 1.6861282022 0 0.0743215647 -2.2252349937 -2.1189630352 0 0.0111637929 -1.2572678563 -1.9381083161 0 0.1025896459 -2.3224458362 -3.078539945 0 2.4732047561 0.8332278393 2.0778020119 0 2.9767148411 0.2319767317 1.4934739322 0 2.5619699427 2.2863413994 1.1015104553 0 1.5405746388 0.5604636255 1.9379778793 0 3.2179747238 3.6364635384 0.6505579189 Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5471,2.9882,.4056;-1.5271,3.2321,-.0078;.0245,2.2896,-1.0707;3.609,-.8057,.075;4.5581,-.9134,-.0638;2.5813,1.0398,-1.6599;1.6332,.8138,-1.6795;3.3039,-.1713,-.6191;2.6298,1.8056,-1.0541;-2.446,3.0283,.2866;-2.9092,3.8718,.3543;.0473,3.2223,-.7869;.885,3.2861,-.2857;-2.8544,.9486,-1.5845;-2.8429,1.7218,-.9866;-3.2138,.2204,-1.0362;-1.8414,-3.1064,-.2643;-1.2591,-2.8459,-1.0065;-1.2425,-3.0997,.5089;-2.6116,.7748,1.9375;-2.6024,1.603,1.4169;-3.0456,.1192,1.355;-3.6298,-1.1091,.124;-4.5181,-1.4851,.1411;-3.0068,-1.8668,-.0147;2.0165,-3.0599,-.2817;2.6138,-2.2894,-.1721;1.4076,-2.805,-1.0049;-.175,.3684,-1.2969;-1.1298,.5502,-1.4725;-.125,.1828,-.3279;.1566,-2.8363,1.6765;.3752,-3.3165,2.4841;.9043,-2.985,1.0441;-.05,-.0898,1.411;-.0263,-1.0547,1.5866;-.9443,.2193,1.6861;.0743,-2.2252,-2.119;.0112,-1.2573,-1.9381;.1026,-2.3224,-3.0785;2.4732,.8332,2.0778;2.9767,.232,1.4935;2.562,2.2863,1.1015;1.5406,.5605,1.938;3.218,3.6365,.6506; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 15-agua/ CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 945 A 855 A 855 1200 945 75 75 1468.9186875822 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0507772423 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.102296 0.000000 3.005062 2.103726 0.000000 3.953474 6.533700 4.872478 0.000000 4.414364 7.363267 5.641448 0.965288 0.000000 2.839608 4.941072 2.906193 2.733431 3.204719 0.000000 3.148100 4.316309 2.266386 3.099085 3.761446 0.974812 0.000000 3.406606 5.940946 4.124764 0.988590 1.559560 1.752726 2.210373 0.000000 1.880405 4.517658 2.649872 3.008727 3.477362 0.977647 1.538833 2.133496 0.000000 4.994662 0.986226 2.914038 7.169881 8.044748 5.746018 5.040839 6.642228 5.390404 0.000000 5.527571 1.565409 3.625002 8.027625 8.878809 6.497854 5.841333 7.476363 6.077245 0.964624 0.000000 2.779445 1.756653 0.975238 5.445415 6.162295 3.456355 3.018764 4.706348 2.957625 2.721532 3.234966 0.000000 1.824572 2.428654 1.532867 4.928766 5.583613 3.132339 2.935119 4.232704 2.413824 3.389673 3.892124 0.978215 0.000000 6.107076 3.076129 3.217263 6.899762 7.792646 5.436991 4.490688 6.333291 5.576072 2.827220 3.508132 3.771790 4.597225 0.000000 5.709047 2.229442 2.924319 7.010103 7.910173 5.508192 4.619573 6.442168 5.473754 1.866905 2.534660 3.262640 4.103120 0.977550 0.000000 6.551887 3.601869 3.843168 6.988421 7.914181 5.885902 4.925455 6.542759 6.054871 3.197486 3.919054 4.439500 5.173274 0.979875 1.547399 0.000000 7.539966 6.351480 5.766162 5.925818 6.767861 6.220855 5.426228 5.934200 6.689073 6.189017 7.086441 6.625191 6.949709 4.383151 4.983606 3.680577 0.000000 7.107514 6.165292 5.293830 5.387996 6.201924 5.502204 4.712946 5.303240 6.063211 6.130800 7.049879 6.211110 6.535918 4.156535 4.834494 3.636394 0.978643 0.000000 7.171702 6.359232 5.757157 5.384006 6.225372 6.038253 5.326765 5.524252 6.442048 6.249067 7.169617 6.581086 6.777663 4.834206 5.295750 4.158903 0.978093 1.536602 0.000000 5.818720 3.316426 4.277022 6.682974 7.632831 6.322762 5.576987 6.513379 6.122467 2.798475 3.490926 4.525753 4.845204 3.534649 3.082278 3.084279 4.528191 4.858490 4.350501 0.000000 5.427545 2.416650 3.682450 6.795815 7.732881 6.054282 5.305775 6.494408 5.789895 1.825893 2.524073 3.807891 4.230146 3.082310 2.418440 2.881556 5.058038 5.241107 4.978848 0.978232 0.000000 6.356921 3.722010 4.474412 6.839400 7.803612 6.449734 5.619818 6.655644 6.392051 3.156603 3.886123 4.876813 5.307684 3.060254 2.844705 2.399209 3.804810 4.190396 3.785292 0.978512 1.549809 0.000000 7.417621 4.825491 5.131554 7.245330 8.192463 6.810138 5.886424 7.036187 7.004765 4.306562 5.038038 5.754358 6.314283 2.784655 3.141146 1.812872 2.708915 3.148680 3.132106 2.806218 3.175380 1.834539 0.000000 8.366386 5.587512 6.029281 8.155713 9.096558 7.747271 6.814593 7.967906 7.959279 4.968448 5.597302 6.622993 7.220841 3.415902 3.789746 2.448613 3.155605 3.713445 3.670456 3.459568 3.851461 2.493053 0.964716 0.000000 7.388704 5.309295 5.251644 6.700966 7.624974 6.510145 5.611357 6.562392 6.807258 4.936354 5.751253 5.985256 6.463182 3.227053 3.721498 2.332911 1.719617 2.235291 2.215228 3.308356 3.775252 2.412825 0.990663 1.566529 0.000000 6.110023 7.226407 5.762541 2.782909 3.333879 4.361836 4.135925 3.180396 4.964447 7.569901 8.527292 6.602927 6.446083 6.441350 6.853847 6.219781 3.858264 3.361704 3.353772 6.406934 6.779500 6.197621 5.987592 6.735014 5.169990 0.000000 5.309524 6.903692 5.336554 1.803615 2.384490 3.646695 3.586596 2.272122 4.188998 7.354630 8.291000 6.110964 5.838527 6.510059 6.821200 6.403652 4.530430 4.000669 3.998885 6.414379 6.699556 6.337373 6.361092 7.183956 5.638680 0.980973 0.000000 6.070323 6.786293 5.279412 3.163796 3.793385 4.072983 3.688056 3.268191 4.770146 7.109621 8.066104 6.182786 6.155697 5.708813 6.209641 5.523753 3.345999 2.667089 3.066217 6.134085 6.432420 5.826811 5.433826 6.178215 4.620421 0.979148 1.553790 0.000000 4.143769 3.419180 1.944683 4.192691 5.056246 2.859954 1.901125 3.585089 3.160880 3.839309 4.740875 2.907624 3.264821 2.756599 3.007640 3.053635 3.989718 3.404623 4.053228 4.069855 3.844676 3.916051 4.017242 4.936247 3.828815 4.193611 4.013285 3.558179 0.000000 4.794792 3.081525 2.125863 5.166158 6.039800 3.747920 2.783284 4.572338 3.985685 3.311773 4.187603 2.999303 3.599045 1.773565 2.131541 2.154626 3.916282 3.430368 4.154639 3.724833 3.409668 3.442535 3.398888 4.269322 3.389774 4.934594 4.875371 4.232613 0.987738 0.000000 3.943014 3.371406 2.238833 3.883506 4.816919 3.135650 2.305686 3.459341 3.278642 3.723132 4.671775 3.078751 3.263772 3.100884 3.192098 3.169270 3.710723 3.304530 3.567114 3.415508 3.346461 3.371415 3.762656 4.722486 3.550264 3.886286 3.692842 3.425580 0.987907 1.566816 0.000000 6.422869 6.518945 5.817085 4.313561 5.108762 5.659871 5.173567 4.719850 5.926202 6.564996 7.493018 6.541128 6.470287 5.833139 6.071655 5.297303 2.798515 3.033573 1.841194 4.557506 5.233186 4.369499 4.441915 5.102580 3.715837 2.709917 3.123108 2.959026 4.384177 4.799948 3.634800 0.000000 6.984660 7.260302 6.647345 4.750287 5.455611 6.404418 5.998110 5.300873 6.621034 7.283209 8.185015 7.318638 7.178184 6.721236 6.912755 6.146783 3.537140 3.882875 2.562273 5.094916 5.848566 4.978040 5.146183 5.726121 4.447919 3.226379 3.622349 3.674351 5.308232 5.733373 4.516938 0.964715 0.000000 6.227800 6.758041 5.750477 3.606120 4.343936 5.130624 4.730812 4.054805 5.507310 6.925277 7.876217 6.528267 6.410664 6.042460 6.349795 5.617961 3.043973 2.984097 2.215469 5.224565 5.786690 5.033391 4.992430 5.698095 4.203422 1.732172 2.210276 2.117623 4.229784 4.792645 3.602412 0.990474 1.569513 0.000000 4.150882 3.902548 3.438898 3.960525 4.908018 4.198864 3.633369 3.921340 4.105028 4.090005 4.998586 3.976245 3.892364 4.232762 4.102513 4.011823 3.887865 3.860302 3.360812 2.754324 3.062682 3.003400 3.938346 4.850071 3.732702 3.994642 3.800059 3.915863 2.749294 3.144927 1.761766 2.766966 3.426884 3.070459 0.000000 4.935784 4.813637 4.271775 3.944930 4.874551 4.661164 4.112544 4.090966 4.712756 4.921009 5.839511 4.892014 4.814482 4.697600 4.718414 4.320311 3.306033 3.384095 2.611974 3.186496 3.705137 3.247748 3.889428 4.738237 3.479537 3.418266 3.404082 3.440344 3.219038 3.626561 2.281802 1.793179 2.466226 2.210568 0.981016 0.000000 4.636412 3.505122 3.581172 4.937509 5.884092 4.929412 4.280754 4.849138 4.774928 3.479154 4.356043 4.014629 4.079260 3.857126 3.606291 3.544227 3.958421 4.091975 3.534176 1.775238 2.176248 2.129567 3.378903 4.250146 3.390944 4.836528 4.733597 4.681890 3.084277 3.181362 2.174624 3.247876 3.857414 3.754670 0.985407 1.573451 0.000000 6.298187 6.066642 4.635173 4.395722 5.103844 4.141991 3.443684 4.110727 4.890013 6.303860 7.224379 5.608121 5.864563 4.351572 5.037031 4.238545 2.808268 1.844178 3.066686 5.715682 5.858540 5.224816 4.471811 5.171697 3.748316 2.800763 3.200518 1.831657 2.732206 3.093703 3.007744 3.845184 4.740224 3.357285 4.127510 3.887369 4.635960 0.000000 5.472406 5.123166 3.651391 4.147375 4.930130 3.458245 2.643339 3.709567 4.125534 5.417868 6.331702 4.625293 4.912883 3.633498 4.233913 3.660250 3.106938 2.237253 3.309723 5.101795 5.125224 4.699261 4.186990 4.988947 3.630331 3.164568 3.310259 2.283972 1.757450 2.187605 2.164549 3.947096 4.891722 3.560433 3.547315 3.530747 4.028440 0.986741 0.000000 6.805657 6.552743 5.030732 4.953796 5.561110 4.411487 3.759800 4.574302 5.246529 6.815436 7.695664 5.999934 6.314115 4.655698 5.422941 4.651419 3.509105 2.534135 3.909398 6.490002 6.552489 5.960619 5.065475 5.693725 4.388984 3.468315 3.841178 2.497182 3.239132 3.514302 3.727514 4.782995 5.657351 4.251847 5.016392 4.836065 5.500780 0.964903 1.563185 0.000000 2.728653 5.109443 4.246152 2.826158 3.461800 3.744954 3.850104 2.995427 3.283143 5.676783 6.416664 4.449593 3.758382 6.466032 6.200067 6.512672 6.294602 6.081014 5.633429 5.087073 5.175973 5.611577 6.696073 7.616025 6.457520 4.575149 3.851329 4.886261 4.314803 5.066223 3.600104 4.358069 4.667605 4.255475 2.768271 3.170680 3.494277 5.720286 5.153577 6.493532 0.000000 2.994109 5.615921 4.418584 1.867762 2.497570 3.279123 3.494458 2.175502 3.014460 6.219515 7.013548 4.766898 4.107150 6.632477 6.499081 6.687463 6.119550 5.802172 5.465431 5.632141 5.745579 6.024988 6.879002 7.807026 6.517846 3.861274 3.043564 4.234077 4.211641 5.075624 3.597235 4.171387 4.510049 3.853043 3.044922 3.268408 3.925811 5.245138 4.773688 5.974026 0.977990 0.000000 0.988486 4.341106 3.340202 3.422045 3.947246 3.029777 3.281012 3.090477 2.209622 5.127838 5.745051 3.281064 2.395041 6.192070 5.821624 6.495993 7.094851 6.736758 6.620756 5.454307 5.218901 6.017136 7.129048 8.079205 7.036057 5.549117 4.749987 5.629530 4.113591 4.823790 3.699650 5.688351 6.171294 5.526173 3.544648 4.254084 4.112019 6.075703 5.320062 6.690463 1.752873 2.132150 0.000000 3.042201 4.509328 3.786843 3.100852 3.909608 3.775908 3.627528 3.191166 3.418992 4.970970 5.768309 4.091451 3.578264 5.645765 5.395969 5.618335 5.452864 5.301993 4.815009 4.157699 4.303753 4.644118 5.728123 6.642338 5.512124 4.273206 3.704865 4.472681 3.666670 4.331582 2.837378 3.677154 4.084956 3.711390 1.797379 2.277589 2.520843 5.135054 4.546129 5.961914 0.981708 1.538826 2.172920 0.000000 0.964599 4.807529 3.869725 4.496282 4.796586 3.533578 3.988500 4.014793 2.569793 5.708173 6.138840 3.505801 2.538123 7.006739 6.563550 7.475496 8.479424 8.050516 8.080323 6.620372 6.212801 7.218041 8.348085 9.291759 8.335270 6.866832 6.013148 6.892807 5.097521 5.738945 4.905097 7.233294 7.732163 7.025115 5.014323 5.780035 5.484009 7.205020 6.397924 7.688979 3.232621 3.515572 1.567332 3.732680 0.000000 H30O15 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7142,-2.849,.3373;1.3456,-3.3103,-.0289;-.1385,-2.272,-1.099;-3.5635,1.0007,.0409;-4.5035,1.1618,-.1082;-2.6155,-.8776,-1.704;-1.6564,-.7035,-1.7092;-3.2845,.3589,-.6573;-2.7135,-1.6467,-1.1085;2.2704,-3.1605,.2793;2.686,-4.0287,.3422;-.2157,-3.2054,-.8271;-1.0621,-3.2292,-.3372;2.8157,-1.0843,-1.5606;2.7543,-1.8627,-.9725;3.2071,-.3833,-.9989;2.008,3.0042,-.2026;1.4221,2.7845,-.9551;1.3996,3.0211,.563;2.537,-.9389,1.96;2.4895,-1.7592,1.4291;3.0136,-.3012,1.3911;3.6798,.9078,.1827;4.587,1.2344,.2155;3.1009,1.6999,.0458;-1.8462,3.1686,-.2681;-2.4859,2.4307,-.1754;-1.2427,2.8894,-.9869;.1683,-.3621,-1.2988;1.114,-.5937,-1.4649;.1159,-.1854,-.3283;-.0268,2.8208,1.7099;-.2293,3.3027,2.5207;-.757,3.0176,1.0703;.0334,.0705,1.4129;.06,1.0331,1.6001;.9059,-.2903,1.6951;.0713,2.2508,-2.0916;.0793,1.2788,-1.922;.0609,2.3607,-3.0501;-2.5448,-.7211,2.037;-3.0072,-.0865,1.454;-2.6999,-2.1557,1.0417;-1.597,-.4981,1.9121;-3.4226,-3.4626,.5659; 0.3074357 0.2808105 0.1995085 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 3.97D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 945 939 945 945 945 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.24364996287 -1147.27131820384 -0.027668240964 -1147.27142558990 -0.000107386067 -1147.27144412332 -0.000018533417 -1147.27145391907 -0.000009795751 -1147.27145400070 -0.000000081630 -1147.27145402602 -0.000000025317 -1147.27145402640 -0.000000000381 -1147.27145403 8 1.143218026137e+03 -5.649651409967e+03 1.890279782713e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15097683824 LenY= 15096789854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3838.200S Thu Jul 18 12:11:54 2024 -19.12856 -19.12816 -19.12774 -19.12739 -19.12673 -19.12649 -19.12078 -19.11940 -19.11710 -19.11669 -19.11589 -19.11403 -19.11339 -19.11331 -19.11312 -1.02928 -1.02285 -1.02174 -1.01766 -1.01585 -1.01461 -1.01210 -1.00772 -1.00272 -1.00082 -0.99978 -0.99386 -0.99149 -0.98999 -0.98832 -0.54512 -0.54294 -0.54074 -0.53874 -0.53686 -0.53591 -0.53255 -0.52867 -0.52731 -0.52335 -0.52270 -0.52093 -0.51907 -0.51833 -0.51472 -0.44770 -0.44183 -0.43662 -0.43227 -0.41765 -0.41205 -0.40216 -0.39673 -0.39558 -0.39329 -0.38699 -0.38363 -0.37644 -0.37345 -0.36128 -0.33031 -0.32962 -0.32919 -0.32888 -0.32637 -0.32584 -0.32442 -0.32284 -0.32174 -0.31883 -0.31716 -0.31695 -0.31599 -0.31492 -0.31256 -0.00137 0.02689 0.02889 0.04226 0.05558 0.05815 0.07320 0.07595 0.08189 0.09451 0.09890 0.10622 0.11028 0.11201 0.11556 0.12159 0.12452 0.12851 0.13561 0.14191 0.14651 0.15108 0.15511 0.15633 0.16018 0.16546 0.16940 0.17313 0.17842 0.18361 0.18679 0.19114 0.19576 0.19826 0.20226 0.20459 0.20824 0.21530 0.21665 0.21947 0.22311 0.22643 0.22859 0.23442 0.23916 0.24054 0.24832 0.24910 0.25416 0.25691 0.25890 0.26228 0.26385 0.26744 0.26935 0.27137 0.27415 0.27763 0.28149 0.28346 0.28697 0.28705 0.29179 0.29400 0.29864 0.29988 0.30156 0.30174 0.30708 0.31366 0.32721 0.33754 0.34402 0.35826 0.36268 0.36853 0.38060 0.40042 0.40780 0.42054 0.44148 0.44774 0.45136 0.46360 0.47236 0.47461 0.47604 0.48255 0.49106 0.50213 0.50392 0.50652 0.51251 0.51425 0.51795 0.52489 0.53163 0.53664 0.54066 0.54322 0.54672 0.54866 0.55205 0.56172 0.56817 0.57181 0.57899 0.58808 0.59069 0.59592 0.59850 0.60324 0.60703 0.61195 0.62133 0.62590 0.63747 0.64051 0.64658 0.65453 0.65901 0.66197 0.66957 0.67573 0.68538 0.69177 0.70330 0.70622 0.71293 0.72006 0.72193 0.73013 0.73391 0.74132 0.74262 0.74778 0.75545 0.76613 0.77031 0.79136 0.79354 0.79523 0.80473 0.81270 0.81569 0.82397 0.83365 0.83783 0.83987 0.84659 0.85170 0.85619 0.86199 0.86711 0.87044 0.87673 0.87760 0.88643 0.88880 0.89313 0.89651 0.89917 0.90339 0.91071 0.91373 0.92127 0.92623 0.92844 0.93311 0.93763 0.93986 0.94401 0.94913 0.95705 0.95742 0.96993 0.97181 0.97500 0.97874 0.98721 0.98794 0.99684 0.99802 1.00458 1.00630 1.00987 1.01389 1.01744 1.02846 1.03261 1.03464 1.03697 1.04025 1.04579 1.05058 1.05295 1.05704 1.06072 1.06119 1.06776 1.07315 1.08107 1.08331 1.08505 1.09434 1.09816 1.10195 1.10549 1.11177 1.11468 1.12206 1.12504 1.13244 1.13835 1.14580 1.15523 1.15932 1.16339 1.16492 1.17078 1.17696 1.18999 1.19786 1.20064 1.20583 1.21172 1.21901 1.22300 1.23286 1.23832 1.24029 1.24293 1.25000 1.25428 1.25789 1.26317 1.27218 1.27724 1.28157 1.28784 1.29085 1.30136 1.30834 1.31947 1.32781 1.33103 1.34027 1.34845 1.35325 1.35697 1.37845 1.38242 1.38843 1.39281 1.40408 1.40475 1.40940 1.42214 1.42610 1.43262 1.43974 1.45126 1.45365 1.45678 1.46372 1.47025 1.48033 1.48340 1.49113 1.50790 1.51926 1.52119 1.52467 1.53561 1.54050 1.54548 1.55123 1.55380 1.56322 1.56614 1.57033 1.58069 1.58503 1.59035 1.60342 1.61168 1.62580 1.63292 1.64467 1.65449 1.65682 1.66631 1.68079 1.68670 1.71341 1.72280 1.72667 1.74851 1.76675 1.77819 1.78557 1.79578 1.80619 1.82699 1.83009 1.84537 1.88519 1.88789 1.89219 1.91795 1.92936 1.94366 1.97243 1.98474 1.99258 2.03100 2.03844 2.04110 2.06979 2.08557 2.09705 2.12289 2.12842 2.15566 2.17171 2.18310 2.19133 2.20601 2.22523 2.23533 2.23742 2.24767 2.25632 2.28093 2.28628 2.29903 2.30047 2.32118 2.32911 2.34897 2.35888 2.37010 2.37297 2.38877 2.43634 2.70936 2.71678 2.72476 2.72734 2.74233 2.75245 2.75892 2.76649 2.78448 2.79009 2.79466 2.80421 2.81740 2.82176 2.84039 2.84281 2.87491 2.88061 2.89346 2.89859 2.91107 2.92298 2.97304 2.99915 3.00453 3.04468 3.06768 3.07532 3.10181 3.11323 3.12744 3.14916 3.15167 3.16343 3.17179 3.17777 3.19301 3.20637 3.21132 3.22030 3.23265 3.24079 3.25418 3.25785 3.27354 3.28216 3.28942 3.29496 3.29691 3.31569 3.31954 3.32612 3.32801 3.33379 3.35122 3.35785 3.36033 3.36951 3.37736 3.38067 3.38722 3.38788 3.40161 3.40758 3.41085 3.41774 3.42062 3.43005 3.43646 3.44622 3.44758 3.45354 3.45891 3.46673 3.47319 3.47963 3.48513 3.48818 3.49442 3.50148 3.50930 3.51582 3.51664 3.51983 3.53032 3.53301 3.53890 3.54817 3.55202 3.56125 3.56753 3.56821 3.57574 3.58736 3.59946 3.60501 3.60722 3.61903 3.62757 3.63285 3.63960 3.65125 3.65861 3.68235 3.82313 3.82859 3.83346 3.83948 3.84869 3.85584 3.89529 3.91244 3.93843 3.95211 3.96446 3.97460 3.97818 3.99503 4.01810 4.02273 4.03140 4.03833 4.04342 4.06491 4.07227 4.08831 4.09865 4.12146 4.12813 4.14286 4.15012 4.16319 4.16649 4.17449 4.18444 4.19396 4.19786 4.20857 4.21220 4.22117 4.22423 4.23391 4.24017 4.24872 4.26390 4.27057 4.28244 4.29179 4.31553 4.31921 4.32574 4.33679 4.35127 4.36162 4.37064 4.37981 4.38862 4.40318 4.40760 4.41765 4.42404 4.44134 4.46293 4.48907 4.49316 4.64217 4.64744 4.64978 4.65314 4.65685 4.66065 4.68793 4.73041 4.74511 4.75215 4.77012 4.78424 4.80455 4.81178 4.82479 4.83566 4.84992 4.85759 4.87504 4.88581 4.89053 4.89441 4.90075 4.90814 4.92153 4.92829 4.92992 4.94600 4.95381 5.00968 5.03177 5.04042 5.04612 5.05512 5.05778 5.08959 5.09437 5.13677 5.14254 5.15304 5.16005 5.16914 5.17429 5.17750 5.18839 5.20529 5.20958 5.21595 5.22359 5.23359 5.24080 5.24659 5.26360 5.26454 5.27173 5.27908 5.28596 5.29145 5.29601 5.29670 5.30151 5.30790 5.31697 5.32272 5.32461 5.33450 5.34084 5.34822 5.35123 5.35989 5.36696 5.37019 5.37255 5.37943 5.38727 5.38954 5.39982 5.40085 5.40682 5.41344 5.41570 5.42270 5.42732 5.43657 5.44341 5.44980 5.45199 5.45665 5.46954 5.47037 5.47625 5.48034 5.48211 5.49042 5.49719 5.50450 5.50847 5.51533 5.52932 5.53159 5.54271 5.55102 5.56524 5.56753 5.57117 5.57193 5.58379 5.58911 5.59399 5.59566 5.60297 5.60404 5.61014 5.61323 5.61502 5.61662 5.63010 5.63851 5.64049 5.64992 5.66031 5.67474 5.68129 5.69753 5.70713 5.71273 5.72673 5.73725 5.74514 5.74700 5.75217 5.77669 5.77957 5.78508 5.80597 5.82328 5.82585 5.83114 5.85627 5.86484 5.88122 5.90017 5.91316 5.93759 5.96889 5.97151 5.97536 6.00747 6.02014 6.05667 6.94164 6.95143 6.95737 6.96239 6.96788 6.97361 6.97864 6.99737 7.00544 7.01261 7.01690 7.02035 7.02473 7.03004 7.03445 7.04663 7.05390 7.05701 7.06535 7.06709 7.07456 7.09204 7.10074 7.10411 7.11406 7.13050 7.14955 7.15276 7.16640 7.20826 14.36065 14.36976 14.37124 14.37731 14.37860 14.38155 14.38373 14.39057 14.39104 14.39409 14.39786 14.40269 14.40429 14.40569 14.40916 14.41105 14.41504 14.41805 14.42434 14.42725 14.42963 14.43592 14.44086 14.44776 14.45038 14.45374 14.45736 14.46001 14.46195 14.46655 14.47133 14.48041 14.48269 14.48703 14.49176 14.49938 14.50765 14.51132 14.51280 14.51991 14.52160 14.53342 14.53950 14.55178 14.58186 14.66551 14.66794 14.67681 14.68169 14.68452 14.68841 14.69015 14.69420 14.69944 14.70577 14.71002 14.71283 14.71813 14.72781 14.81801 15.05292 15.06052 15.06300 15.06631 15.06870 15.07007 15.07519 15.07724 15.08139 15.08554 15.08800 15.08990 15.09451 15.10005 15.10892 50.02311 50.02530 50.02931 50.03641 50.04724 50.05045 50.05830 50.06295 50.06713 50.07532 50.08619 50.10171 50.10800 50.12630 50.15625 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.757152 0.452955 0.429051 -0.763965 0.299820 -0.768065 0.361824 0.471528 0.387251 -0.747889 0.306846 -0.869437 0.419803 -0.817152 0.387197 0.415571 -0.789009 0.395007 0.378105 -0.848671 0.411026 0.418970 -0.778065 0.306149 0.473982 -0.877902 0.446002 0.427292 -0.932230 0.476476 0.515672 -0.769592 0.318426 0.460955 -0.926697 0.447534 0.478563 -0.775939 0.467431 0.319470 -0.819864 0.381387 0.453528 0.424944 0.308864 -0.00000 -1.4140 -0.2949 -0.2389 1.4640 -83.2189 -100.7799 -113.6774 2.3778 -0.1022 -2.6654 16.0065 -1.5545 -14.4520 2.3778 -0.1022 -2.6654 -39.8947 -117.1225 -33.8925 5.0692 -25.4344 12.5355 -3.4178 78.3782 52.0471 3.3633 -2223.6957 -2748.2824 -1128.9182 122.2619 33.6802 -49.2573 -10.6660 -9.9377 -16.7519 -804.6565 -935.5666 -562.5879 -32.6112 -32.0600 8.5628 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.271454 RMSD=6.692e-09 Dipole=0.5502463,0.1473291,-0.0853873 Quadrupole=11.6660084,-0.9754852,-10.6905232,2.4417061,0.2738338,2.134543 PG=C01 [X(H30O15)] 0 2.5470548101 2.9881597645 0.4055701167 0 -1.5270679122 3.2321051412 -0.0077709525 0 0.0245467898 2.2895690188 -1.0706824518 0 3.6089719017 -0.8056514663 0.0749842442 0 4.5581366922 -0.9133561007 -0.0638235209 0 2.5812808583 1.0398058107 -1.6598881792 0 1.6332376409 0.8137810071 -1.6795077419 0 3.3038658397 -0.1712968459 -0.619143809 0 2.6298004469 1.8056288516 -1.0541207003 0 -2.4460272763 3.0283304973 0.2865614559 0 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-2.9850449713 1.0441274623 0 -0.0500320042 -0.0898258687 1.4110377807 0 -0.0263256437 -1.0547091956 1.5866238625 0 -0.944345317 0.2192952707 1.6861282022 0 0.0743215647 -2.2252349937 -2.1189630352 0 0.0111637929 -1.2572678563 -1.9381083161 0 0.1025896459 -2.3224458362 -3.078539945 0 2.4732047561 0.8332278393 2.0778020119 0 2.9767148411 0.2319767317 1.4934739322 0 2.5619699427 2.2863413994 1.1015104553 0 1.5405746388 0.5604636255 1.9379778793 0 3.2179747238 3.6364635384 0.6505579189