Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF520 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:1.8284,.1037,3.1619;-1.7575,1.3993,2.6188;1.3206,-.0867,-4.3996;2.5181,-2.4292,2.3655;2.3031,-1.5256,2.6821;-.071,2.0816,-2.263;.4056,2.0913,-1.4262;3.4678,-2.4092,2.2127;.3742,1.3757,-2.7765;-2.1135,2.2492,2.251;-2.542,2.6962,2.9882;1.0515,-.111,-3.4761;.287,-.7422,-3.4236;-3.8151,1.6702,.1798;-3.235,1.8829,.9418;-4.4245,1.006,.5159;-.5772,-.6906,.4673;-1.1336,-.3972,-.2912;.0458,-1.3784,.1534;-2.1069,.3701,-1.4857;-2.7675,.8357,-.9218;-1.4651,1.0546,-1.7692;1.3918,1.2199,.7224;.9653,2.0963,.8634;.643,.5988,.5824;1.4887,-2.4117,-.1602;1.852,-2.4796,.7526;2.0187,-1.7132,-.6067;-1.1203,-.09,3.0659;-.2116,.0771,3.3577;-.9987,-.4319,2.1552;2.7935,-.3189,-1.3457;2.436,.3487,-.7398;2.2353,-.2454,-2.1449;-1.0832,-1.6816,-3.211;-1.5898,-1.1007,-2.6214;-.8153,-2.4444,-2.6526;-.2895,-3.8097,-1.676;-1.0359,-3.9575,-1.0873;.3835,-3.3789,-1.1097;.0386,3.5444,1.1596;-.7487,3.1349,1.5781;1.7647,.5748,2.2998;-.262,3.7971,.2807;2.4833,.5874,3.6746; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372124/Gau-147935.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372124/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF520/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/ CONF520 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 1 1 1 2 2 3 4 4 4 6 6 6 9 10 10 10 12 12 13 14 14 14 17 17 17 17 18 19 20 20 23 23 23 24 26 26 26 28 29 29 32 32 35 35 37 38 38 41 41 5 43 45 10 29 12 5 8 27 7 9 22 12 11 15 42 13 34 35 15 16 21 18 19 25 31 20 26 21 22 24 25 43 41 27 28 40 32 30 31 33 34 36 37 38 39 40 42 44 1.7636 0.9844 0.9622 0.9921 1.6804 0.9622 0.9813 0.9621 1.7457 0.963 0.9799 1.8005 1.7772 0.9628 1.7623 1.7607 0.9928 1.7865 1.6749 0.981 0.962 1.7342 0.9854 0.9796 1.779 1.7589 1.7213 1.8022 0.9855 0.9803 0.9849 0.9828 1.7446 1.7445 0.9848 0.9839 1.7489 1.7581 0.9689 0.9803 0.9698 0.9777 0.9705 0.9825 1.7591 0.962 0.9794 0.9811 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 43 5 5 8 7 7 9 2 2 2 11 11 15 3 3 3 9 9 13 15 15 16 18 18 18 19 19 25 18 18 21 24 24 25 19 19 19 27 27 28 2 2 30 28 28 33 13 13 36 37 37 39 24 24 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 43 45 45 8 27 27 9 22 22 11 15 42 15 42 42 9 13 34 13 34 34 16 21 21 19 25 31 25 31 31 21 22 22 25 43 43 27 28 40 28 40 40 30 31 31 33 34 34 36 37 37 39 40 40 42 44 44 102.7819 115.229 105.6691 104.3814 103.955 103.3247 103.7629 98.663 94.8537 105.8781 109.0078 107.1282 112.4621 113.832 108.2955 117.6012 106.3873 122.1275 102.5648 91.2706 115.0214 104.6506 103.9192 105.8032 108.7549 102.7817 124.0287 95.361 124.2721 89.7492 101.1058 98.1487 105.9324 104.6441 106.9893 93.3258 100.0041 95.9284 84.5852 105.7125 134.2873 119.1182 106.4336 96.2581 102.9207 96.9423 98.7177 104.3874 99.6982 106.5237 105.172 103.1299 100.6612 104.3021 98.7576 103.2267 104.3831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 10 1 6 12 10 17 17 14 6 23 17 4 26 17 12 35 26 10 1 10 1 6 12 10 17 17 14 6 23 17 4 26 17 12 35 26 10 1 2 5 9 13 15 18 19 21 22 24 25 27 28 31 34 37 40 42 43 2 5 9 13 15 18 19 21 22 24 25 27 28 31 34 37 40 42 43 29 4 12 35 14 20 26 20 20 41 23 26 32 29 32 38 38 41 23 29 4 12 35 14 20 26 20 20 41 23 26 32 29 32 38 38 41 23 3 3 1 1 3 7 1 1 1 2 1 2 1 1 2 1 3 1 2 3 3 1 1 3 7 1 1 1 2 1 2 1 1 2 1 3 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.8173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.7546 172.3808 175.935 176.7377 174.6533 165.931 174.8099 174.3669 173.5524 173.0368 176.6388 175.9331 172.2687 173.5645 180.0593 174.7082 176.5209 173.1882 181.4349 182.4884 172.1143 174.6775 180.2473 188.2379 184.1634 180.9141 188.3786 182.1475 175.4938 175.4385 186.4697 168.7697 178.1404 181.7527 185.3391 175.4241 188.374 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 43 43 45 45 5 5 45 45 5 5 5 8 8 8 7 7 7 22 22 22 7 7 9 9 2 2 11 11 42 42 11 11 15 15 42 42 2 2 11 11 15 15 3 3 9 9 13 13 3 3 9 9 34 34 15 15 16 16 19 19 25 25 31 31 18 18 19 19 31 31 18 18 18 25 25 25 31 31 31 18 18 19 19 25 25 25 25 43 43 19 19 27 27 40 40 19 19 27 27 28 28 13 13 36 36 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 35 4 4 4 4 23 23 23 23 26 26 26 26 26 26 12 12 12 12 12 12 20 20 20 20 14 14 14 14 14 14 29 29 29 29 29 29 41 41 41 41 41 41 32 32 32 32 32 32 35 35 35 35 35 35 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 41 41 41 41 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 8 27 8 27 24 25 24 25 19 28 40 19 28 40 3 13 34 3 13 34 18 21 18 21 16 21 16 21 16 21 30 31 30 31 30 31 24 44 24 44 24 44 28 33 28 33 28 33 36 37 36 37 36 37 18 22 18 22 21 22 21 22 21 22 24 43 24 43 24 43 27 28 40 27 28 40 27 28 40 2 30 2 30 2 30 42 44 42 44 33 34 33 34 33 34 37 39 37 39 37 39 39 40 39 40 81.3716 -26.2499 -33.0098 -140.6312 170.2259 64.9996 -66.864 -172.0904 -35.2613 62.8015 -126.3259 -143.3505 -45.2877 125.585 -135.3162 108.6456 -6.7884 126.0567 10.0185 -105.4155 -26.6712 76.5099 77.4832 -179.3357 50.2465 -60.2334 -67.3801 -177.8599 165.8551 55.3752 -90.5406 164.6928 147.5312 42.7646 32.5915 -72.175 25.6864 130.763 142.5443 -112.3791 -90.6878 14.3889 -126.4238 135.2091 109.3856 11.0186 5.6798 -92.6872 -135.9519 115.6597 -12.55 -120.9385 82.7676 -25.6208 33.5629 -67.1741 -75.832 -176.5691 166.7905 -85.9384 -93.3726 13.8986 1.3979 108.669 57.8611 165.4282 168.4529 -83.98 -67.2768 40.2903 177.8421 71.5854 -47.5785 74.9415 -31.3151 -150.479 -13.2685 -119.5251 121.311 -33.5388 -140.2838 161.6912 54.9462 68.5946 -38.1504 31.3104 -75.1693 -65.3014 -171.7811 36.6097 -68.6399 -64.1281 -169.3777 121.0012 15.7516 54.4056 -50.8122 150.9936 45.7758 -38.352 -143.5698 141.7493 34.0743 36.5465 -71.1285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1453.2875408008 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= 1.02D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 70 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00107 0.00147 0.00196 0.00256 0.00280 0.00284 0.00338 0.00375 0.00408 0.00412 0.00469 0.00503 0.00526 0.00549 0.00599 0.00629 0.00706 0.00769 0.00832 0.00950 0.01014 0.01041 0.01284 0.01350 0.01417 0.01507 0.01685 0.01833 0.02193 0.02254 0.02272 0.02609 0.02727 0.03086 0.03235 0.03332 0.03379 0.03437 0.03653 0.03684 0.03788 0.03994 0.04245 0.04255 0.04499 0.04524 0.04562 0.04821 0.04991 0.05054 0.05077 0.05196 0.05245 0.05409 0.05488 0.05670 0.05813 0.05845 0.05895 0.06053 0.06132 0.06254 0.06321 0.06372 0.06490 0.06571 0.06611 0.06766 0.06787 0.06906 0.07008 0.07028 0.07167 0.07224 0.07331 0.07372 0.07614 0.07730 0.07824 0.07903 0.08129 0.08271 0.08322 0.08643 0.08822 0.09038 0.09457 0.09891 0.10161 0.10591 0.10791 0.11252 0.11436 0.12568 0.13663 0.17933 0.25265 0.31331 0.45033 0.45845 0.47135 0.47540 0.48108 0.48262 0.48780 0.49123 0.49371 0.49733 0.50259 0.50438 0.50539 0.50710 0.50925 0.51352 0.51588 0.51894 0.52623 0.53556 0.54376 0.54840 0.54968 0.55012 0.55027 0.55075 0.55117 0.55360 0.56678 0.57512 -7.49130131e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 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0.001800 0.001200 YES YES YES YES -3.721462e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 2 2 3 4 4 4 6 6 6 9 10 10 10 12 12 13 14 14 14 17 17 17 17 18 19 20 20 23 23 23 24 26 26 26 28 29 29 32 32 35 35 37 38 38 41 41 5 43 45 10 29 12 5 8 27 7 9 22 12 11 15 42 13 34 35 15 16 21 18 19 25 31 20 26 21 22 24 25 43 41 27 28 40 32 30 31 33 34 36 37 38 39 40 42 44 1.7943 0.9858 0.9649 0.9904 1.7309 0.9646 0.9824 0.9652 1.786 0.9671 0.9813 1.8199 1.7989 0.9651 1.7831 1.7833 0.9896 1.832 1.7401 0.9824 0.9651 1.7765 0.9836 0.9789 1.8273 1.7899 1.7802 1.8569 0.9837 0.9818 0.9841 0.983 1.7755 1.7896 0.9833 0.984 1.7749 1.7928 0.9759 0.9805 0.9766 0.9778 0.9754 0.9824 1.7974 0.9651 0.9813 0.9825 0.9659 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 43 5 5 8 7 7 9 2 2 2 11 11 15 3 3 3 9 9 13 15 15 16 18 18 18 19 19 25 18 18 21 24 24 25 19 19 19 27 27 28 2 2 30 28 28 33 13 13 36 37 37 39 24 24 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 43 45 45 8 27 27 9 22 22 11 15 42 15 42 42 9 13 34 13 34 34 16 21 21 19 25 31 25 31 31 21 22 22 25 43 43 27 28 40 28 40 40 30 31 31 33 34 34 36 37 37 39 40 40 42 44 44 105.9579 120.5987 106.5163 105.1408 106.4899 109.4346 104.0477 99.4813 95.4187 106.5259 112.5557 109.38 118.4941 120.5605 88.5632 121.6367 106.8638 126.4738 102.9654 81.3988 113.9709 105.2159 107.7507 110.1866 108.1149 95.4198 127.5035 93.8342 124.3815 81.9946 100.2911 101.4629 106.3551 104.2651 108.9373 93.9118 95.9368 94.3305 78.3219 106.1048 133.9105 119.859 108.0518 97.7112 103.1512 97.0396 101.2766 105.144 99.7677 106.6245 105.6488 108.3713 102.5355 105.0617 98.0392 102.9046 104.9001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 10 1 6 12 10 17 17 14 6 23 17 4 26 17 12 35 26 10 1 10 1 6 12 10 17 17 14 6 23 17 4 26 17 12 35 26 10 2 5 9 13 15 18 19 21 22 24 25 27 28 31 34 37 40 42 43 2 5 9 13 15 18 19 21 22 24 25 27 28 31 34 37 40 42 29 4 12 35 14 20 26 20 20 41 23 26 32 29 32 38 38 41 23 29 4 12 35 14 20 26 20 20 41 23 26 32 29 32 38 38 41 3 3 1 1 3 7 1 1 1 2 1 2 1 1 2 1 3 1 2 3 3 1 1 3 7 1 1 1 2 1 2 1 1 2 1 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.8419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.7355 171.4453 172.2467 174.2948 174.5275 164.805 175.8553 176.8155 175.2778 178.8091 175.5397 177.0548 173.9373 175.5977 180.4518 172.6839 174.4579 170.9007 182.1678 185.7029 172.1421 174.3035 183.5807 190.3995 182.3536 179.8979 190.0555 187.6423 175.272 179.6128 187.3303 173.0482 177.0404 184.0393 182.2378 176.1273 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 43 43 45 45 5 5 45 45 5 5 5 8 8 8 7 7 7 22 22 22 7 7 9 9 2 2 11 11 42 42 11 11 15 15 42 42 2 2 11 11 15 15 3 3 9 9 13 13 3 3 9 9 34 34 15 15 16 16 19 19 25 25 31 31 18 18 19 19 31 31 18 18 18 25 25 25 31 31 31 18 18 19 19 25 25 25 25 43 43 19 19 27 27 40 40 19 19 27 27 28 28 13 13 36 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 4 4 4 4 23 23 23 23 26 26 26 26 26 26 12 12 12 12 12 12 20 20 20 20 14 14 14 14 14 14 29 29 29 29 29 29 41 41 41 41 41 41 32 32 32 32 32 32 35 35 35 35 35 35 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 41 41 41 41 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 8 27 8 27 24 25 24 25 19 28 40 19 28 40 3 13 34 3 13 34 18 21 18 21 16 21 16 21 16 21 30 31 30 31 30 31 24 44 24 44 24 44 28 33 28 33 28 33 36 37 36 37 36 37 18 22 18 22 21 22 21 22 21 22 24 43 24 43 24 43 27 28 40 27 28 40 27 28 40 2 30 2 30 2 30 42 44 42 44 33 34 33 34 33 34 37 39 37 39 37 39 39 40 39 101.3911 -15.0076 -20.0023 -136.401 162.3199 57.7725 -65.3868 -169.9343 -48.3125 47.0773 -125.0914 -161.367 -65.9772 121.8541 -132.4995 108.1535 -4.6251 127.9419 8.5949 -104.1837 -25.7073 78.6619 78.8565 -176.7743 66.0221 -51.9804 -61.0123 -179.0149 175.4949 57.4923 -88.9681 165.3404 138.7635 33.0719 44.4429 -61.2487 9.8049 114.2728 133.1415 -122.3906 -103.4198 1.0481 -119.9458 140.624 116.6226 17.1924 16.2238 -83.2064 -139.6699 111.8111 -10.8451 -119.3641 72.7584 -35.7606 32.6433 -71.7048 -81.0789 174.573 174.4435 -77.462 -91.1232 16.9714 -10.196 97.8986 54.4992 165.4542 162.9945 -86.0505 -72.6184 38.3366 169.3962 63.1932 -56.5989 75.3845 -30.8184 -150.6105 -3.3753 -109.5783 130.6296 -18.2865 -127.5014 157.0346 47.8197 70.1327 -39.0822 41.2664 -65.2877 -56.4416 -162.9957 35.0432 -71.3217 -60.9321 -167.297 111.3032 4.9383 54.0119 -58.272 139.2963 27.0124 -34.3304 -146.6143 153.1197 42.02 47.7085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0497267642 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8284,.1037,3.1619;-1.7575,1.3993,2.6188;1.3206,-.0867,-4.3996;2.5181,-2.4292,2.3654;2.3031,-1.5256,2.6821;-.071,2.0816,-2.263;.4056,2.0913,-1.4262;3.4678,-2.4092,2.2126;.3742,1.3757,-2.7765;-2.1135,2.2492,2.251;-2.542,2.6962,2.9882;1.0515,-.111,-3.4761;.287,-.7422,-3.4236;-3.8151,1.6702,.1798;-3.235,1.8829,.9418;-4.4245,1.006,.5158;-.5772,-.6906,.4673;-1.1336,-.3972,-.2912;.0458,-1.3784,.1534;-2.1069,.3701,-1.4857;-2.7675,.8356,-.9218;-1.4651,1.0546,-1.7692;1.3918,1.2199,.7224;.9653,2.0963,.8634;.643,.5988,.5824;1.4887,-2.4117,-.1602;1.852,-2.4796,.7526;2.0187,-1.7133,-.6067;-1.1203,-.09,3.0659;-.2116,.0771,3.3577;-.9987,-.4319,2.1552;2.7935,-.3189,-1.3457;2.436,.3487,-.7398;2.2353,-.2454,-2.1449;-1.0832,-1.6816,-3.211;-1.5898,-1.1007,-2.6214;-.8152,-2.4444,-2.6526;-.2895,-3.8097,-1.676;-1.0359,-3.9575,-1.0873;.3835,-3.3789,-1.1097;.0386,3.5444,1.1596;-.7487,3.1349,1.5781;1.7647,.5748,2.2998;-.262,3.7971,.2807;2.4833,.5874,3.6746; 0.000000 3.851287 0.000000 7.580948 7.806522 0.000000 2.743246 5.744724 7.258600 0.000000 1.763582 5.004775 7.292886 0.981267 0.000000 6.078578 5.209787 3.347149 6.962225 6.565199 0.000000 5.198617 4.638943 3.797737 6.266915 5.793167 0.963047 0.000000 3.146973 6.478700 7.329847 0.962141 1.535445 7.260975 6.547789 0.000000 6.244829 5.801246 2.380966 6.746382 6.475728 0.979860 1.528588 6.984876 0.000000 4.579440 0.992107 7.840933 6.584149 5.825891 4.957404 4.460048 7.269976 5.676911 0.000000 5.084482 1.560098 8.788894 7.229230 6.433724 5.835972 5.342345 7.923682 6.593926 0.962791 0.000000 6.686777 6.878964 0.962204 6.453590 6.441358 2.745744 3.077312 6.594124 1.777235 6.956120 7.910847 0.000000 6.816172 6.728828 1.565429 6.429342 6.477465 3.073929 3.468841 6.683071 2.216296 6.849226 7.806251 0.992823 0.000000 6.572362 3.202472 7.101637 7.854333 7.342132 4.489382 4.535449 8.591525 5.135787 2.742363 3.249711 6.342112 5.969217 0.000000 5.807940 2.286717 7.291354 7.329247 6.731768 4.507885 4.347914 8.060033 5.206652 1.762349 2.308554 6.470548 6.192948 0.981041 0.000000 6.849444 3.419068 7.639539 7.963716 7.507505 5.275593 5.317802 8.765346 5.831275 3.145955 3.537397 6.868102 6.385479 0.962020 1.537963 0.000000 3.698530 3.223356 5.258624 4.025723 3.728130 3.923727 3.505756 4.728854 3.961966 3.766179 4.656847 4.305723 3.986032 4.017437 3.729843 4.205064 0.000000 4.576940 3.476358 4.795658 4.951900 4.682382 3.340833 3.138444 5.611611 3.404881 3.798199 4.723090 3.873013 3.456721 3.418542 3.336916 3.667515 0.985363 0.000000 3.798099 4.128657 4.901415 3.479859 3.392852 4.221876 3.829343 4.124707 4.034574 4.713980 5.597804 3.973862 3.641151 4.919443 4.692648 5.079402 0.979642 1.597301 0.000000 6.095701 4.245966 4.521908 6.637558 6.357041 2.770982 3.046105 7.244253 2.972086 4.182549 5.061208 3.764185 3.274705 2.716978 3.074711 3.127598 2.697952 1.721264 3.221462 0.000000 6.191537 3.724769 5.445994 7.028696 6.653943 3.259189 3.449579 7.696309 3.688065 3.534476 4.335989 4.691046 4.251936 1.734178 2.188223 2.200348 3.009396 2.141807 3.738028 0.985457 0.000000 6.005576 4.411243 3.997724 6.715460 6.377348 1.800517 2.166027 7.224012 2.121448 4.243746 5.146604 3.256610 3.005912 3.114501 3.341894 3.739281 2.972524 2.098102 3.449455 0.980281 1.569213 0.000000 2.718031 3.680576 5.286521 4.157372 3.494077 3.434337 2.519600 4.438599 3.647229 3.960157 4.773687 4.417514 4.717989 5.254377 4.679155 5.823876 2.755359 3.165382 2.981040 4.223546 4.488956 3.794307 0.000000 3.162061 3.313757 5.708882 5.014717 4.267990 3.293679 2.356992 5.327574 3.757358 3.380469 4.144361 4.869395 5.186095 4.847757 4.206408 5.509939 3.209870 3.457731 3.663798 4.235125 4.325512 3.731248 0.984851 0.000000 2.881700 3.248127 5.074411 3.982963 3.417294 3.287016 2.513617 4.436846 3.458064 3.620230 4.509024 4.140327 4.239471 4.602664 4.100825 5.084298 1.779036 2.216204 2.109580 3.448369 3.735036 3.190875 0.982802 1.557318 0.000000 4.180757 5.725724 4.838045 2.727407 3.086556 5.200363 4.801371 3.089858 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0.2973261 0.2590270 0.1997615 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= 523 523 523 523 523 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= 1.15D-04 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 2.56990619e+00 7.61209151e-01 5.40589378e-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 -0.002668867 -0.002291571 0.001495853 0.000126852 -0.000510347 0.000491668 0.001133138 0.000047075 -0.002547318 -0.001535271 -0.002523288 0.000297393 -0.001030113 0.002661772 0.001417842 -0.002126387 0.001805860 -0.000933587 0.002031761 0.001048301 0.004161313 0.003498603 -0.000879986 -0.000202997 0.001200722 -0.002062680 -0.001522236 0.000189695 0.001095312 -0.001736043 -0.001314094 0.001547140 0.002047233 0.000966576 0.001018681 0.001070249 -0.000393660 -0.000295844 -0.000420960 -0.000589042 0.001479734 -0.002404511 0.001635205 0.000793368 0.002399431 -0.002758823 -0.002065817 0.000872127 -0.000596953 0.000036461 0.001506526 -0.000498818 -0.000727186 -0.000637866 0.000595789 -0.001357828 -0.000635865 -0.000886829 -0.001937568 -0.002012244 -0.000009345 0.000082995 -0.000269807 0.000596761 0.001339401 -0.000905552 0.002568570 -0.000307648 -0.002264274 0.000339639 -0.000086711 0.000190414 -0.001160270 -0.001165046 0.000203192 -0.000527066 -0.001630151 -0.000562113 -0.000016284 -0.000011260 -0.000071020 0.000599936 0.000249006 -0.000319155 -0.002073549 -0.000864721 0.001680863 0.004235676 -0.000053549 0.001355312 0.000682981 -0.000714596 -0.002754712 0.002521824 -0.001065240 0.000060213 -0.001560749 0.003027897 0.003296425 -0.001446904 0.000241969 -0.002619911 -0.000357809 -0.000470230 -0.002144986 -0.002039650 0.002610576 0.002386608 0.000267661 -0.001756505 0.000422075 0.000245597 -0.001019626 -0.002789015 -0.002971791 -0.001503276 0.001752320 0.002299145 0.001532059 0.002033817 0.002358709 0.001383840 0.000541498 -0.002416298 -0.001267777 0.001408110 -0.000577577 0.001819394 -0.002371934 -0.000431741 0.001560161 -0.003024118 0.001893050 0.001187451 0.002059741 0.004235676 0.001631309 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22617509910 -1147.22617659057 -0.000001491461 -1147.22617658840 0.000000002161 -1147.22617660919 -0.000000020788 -1147.22617660963 -0.000000000439 -1147.22617660971 -0.000000000080 -1147.22617661 6 1.143299144219e+03 -5.617392222159e+03 1.873428809794e+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) PT104578.300S Thu Jul 18 17:21:16 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 -0.762850 0.434566 0.349156 -0.737598 0.428211 -0.701189 0.311456 0.309068 0.396417 -0.772010 0.342089 -0.780719 0.423958 -0.732609 0.418813 0.309929 -0.901206 0.472261 0.444468 -0.915926 0.475839 0.405139 -0.862011 0.445601 0.445983 -0.886220 0.457701 0.402566 -0.702776 0.342615 0.367529 -0.733345 0.333444 0.407241 -0.784760 0.371998 0.432775 -0.716129 0.300560 0.410643 -0.738240 0.422735 0.414687 0.314458 0.335683 -0.00000 -19.13058 -19.13013 -19.12838 -19.12437 -19.12427 -19.12415 -19.12341 -19.12209 -19.12102 -19.11830 -19.11643 -19.11602 -19.11524 -19.11505 -19.11462 -1.03043 -1.02441 -1.02328 -1.01734 -1.01550 -1.01479 -1.01163 -1.01080 -1.00827 -1.00535 -0.99896 -0.99810 -0.99619 -0.99162 -0.98767 -0.54675 -0.54367 -0.54150 -0.53797 -0.53640 -0.53461 -0.53390 -0.53316 -0.53221 -0.52953 -0.52656 -0.52534 -0.52201 -0.51994 -0.51622 -0.44304 -0.43551 -0.42970 -0.42757 -0.42165 -0.41098 -0.40476 -0.40255 -0.39550 -0.39346 -0.38709 -0.38508 -0.37714 -0.37268 -0.36862 -0.33092 -0.32991 -0.32909 -0.32685 -0.32592 -0.32483 -0.32375 -0.32238 -0.32146 -0.31998 -0.31885 -0.31858 -0.31682 -0.31518 -0.31302 -0.00288 0.02547 0.02858 0.03936 0.05954 0.06100 0.06663 0.07512 0.07927 0.09346 0.09732 0.10401 0.11095 0.11645 0.11937 0.12331 0.12438 0.12949 0.14051 0.14311 0.14444 0.14945 0.15415 0.15630 0.16033 0.16371 0.16931 0.17193 0.17562 0.18053 0.18619 0.18852 0.19179 0.19616 0.19852 0.20509 0.20772 0.21262 0.21710 0.22008 0.22388 0.22753 0.23470 0.23612 0.23898 0.24248 0.24411 0.24789 0.25020 0.25244 0.26101 0.26641 0.26910 0.27175 0.27561 0.27658 0.28072 0.28294 0.28475 0.28599 0.28972 0.29150 0.29301 0.29856 0.29970 0.30283 0.30490 0.30637 0.31492 0.32316 0.33269 0.33876 0.34071 0.36172 0.37105 0.38775 0.39497 0.40246 0.41456 0.43270 0.44867 0.45604 0.46546 0.48001 0.48390 0.48855 0.50501 0.50858 0.51711 0.51885 0.53316 0.53903 0.54504 0.54666 0.55250 0.56392 0.56703 0.57921 0.58232 0.58494 0.59178 0.59966 0.60293 0.60974 0.61706 0.62308 0.62740 0.63901 0.64489 0.65309 0.65639 0.66270 0.66654 0.67599 0.68179 0.69326 0.70579 0.71297 0.72029 0.75842 0.92307 0.93656 0.95761 0.95911 0.96472 0.97764 0.98154 0.98522 0.99164 0.99707 1.00495 1.01260 1.01847 1.02511 1.03078 1.03257 1.04158 1.04972 1.05241 1.05677 1.06420 1.06731 1.06976 1.07454 1.07751 1.08460 1.08614 1.09140 1.09441 1.10044 1.10392 1.10825 1.11810 1.12415 1.12844 1.13187 1.13460 1.15030 1.15299 1.16253 1.17271 1.18669 1.19922 1.21547 1.21835 1.24624 1.25888 1.27421 1.27758 1.28779 1.29136 1.29894 1.30509 1.30751 1.31218 1.31988 1.32797 1.33108 1.33883 1.34424 1.35503 1.35677 1.36484 1.37108 1.37755 1.38499 1.39221 1.39686 1.40572 1.41666 1.41681 1.42645 1.43578 1.44238 1.45339 1.45866 1.47186 1.47606 1.48210 1.49931 1.50560 1.51453 1.52469 1.53219 1.53777 1.54483 1.56461 1.57119 1.59068 1.60027 1.60521 1.61261 1.61615 1.61891 1.62451 1.64063 1.65236 1.65916 1.68214 1.69242 1.69718 1.70184 1.71147 1.72047 1.72392 1.72780 1.73632 1.75192 1.75607 1.77148 1.77410 1.79382 1.80044 1.80723 1.81406 1.81868 1.85004 1.86285 1.87824 1.90056 2.02764 2.03183 2.03371 2.04658 2.05342 2.05978 2.06530 2.10750 2.20335 2.21598 2.23647 2.24396 2.25593 2.27732 2.29685 2.30653 2.31943 2.32483 2.34909 2.36950 2.38527 2.38928 2.40046 2.41444 2.42287 2.44552 2.45600 2.47646 2.48601 2.50713 2.54564 2.56013 2.57230 2.58473 2.59854 2.61893 2.65450 2.67715 2.68818 2.69909 2.70286 2.71959 2.72097 2.72931 2.73259 2.75442 2.76227 2.76955 2.77201 2.78899 2.80184 2.80833 2.83237 2.83603 2.85602 2.85884 2.87370 2.89976 2.91406 2.91911 3.07502 3.07756 3.07817 3.08752 3.08848 3.09177 3.09531 3.09726 3.10406 3.10483 3.11521 3.11749 3.11992 3.12472 3.13096 3.14052 3.14529 3.14827 3.15473 3.15688 3.16064 3.16461 3.17379 3.17604 3.18102 3.18423 3.19225 3.20179 3.22299 3.24917 3.29258 3.29437 3.30312 3.30734 3.31429 3.32081 3.32755 3.32867 3.33076 3.34272 3.34454 3.36199 3.37232 3.38165 3.39770 3.69347 3.69929 3.70398 3.70647 3.71540 3.72395 3.73409 3.74636 3.75033 3.75988 3.76583 3.77919 3.78461 3.80976 3.86237 3.89624 3.90384 3.91676 3.92335 3.92513 3.92693 3.93358 3.93877 3.94654 3.94878 3.95679 3.95791 3.99067 4.00453 4.01669 4.99694 5.00261 5.01386 5.02044 5.02548 5.02854 5.02987 5.03808 5.04718 5.04929 5.05594 5.08172 5.09535 5.11736 5.19390 5.37450 5.38338 5.38579 5.40401 5.40780 5.41695 5.42458 5.43518 5.46127 5.47219 5.47989 5.50860 5.51163 5.53131 5.59812 5.64106 5.64804 5.65735 5.66266 5.66872 5.67649 5.68102 5.70180 5.70611 5.72764 5.75196 5.75298 5.76390 5.80236 5.81746 49.88295 49.88821 49.89033 49.89992 49.90170 49.91672 49.92370 49.92879 49.93350 49.95146 49.95693 49.96559 49.97400 49.98129 49.99974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.751117 0.421738 0.359615 -0.748461 0.419112 -0.695915 0.307850 0.321923 0.395809 -0.772642 0.348579 -0.779682 0.411610 -0.736696 0.414787 0.316509 -0.840962 0.429604 0.409964 -0.869575 0.462836 0.389386 -0.845031 0.442006 0.448861 -0.859909 0.448796 0.404687 -0.733279 0.367749 0.369279 -0.742929 0.339608 0.400153 -0.782144 0.375897 0.420419 -0.715956 0.303772 0.402703 -0.726842 0.409705 0.395391 0.316622 0.346172 -0.00000 2.61926646e+00 9.72534674e-01 4.18856690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6575 2.4719 1.0646 7.1810 -102.3459 -106.9979 -107.9973 5.5435 -10.8504 14.2417 3.4345 -1.2176 -2.2169 5.5435 -10.8504 14.2417 150.8999 132.7980 -63.8708 16.1480 -16.1624 27.1367 4.9660 -13.8838 59.3932 74.0714 -2959.3884 -2479.7833 -1331.9625 141.5222 -425.5762 36.8119 261.3813 -1.1656 97.4346 -989.5750 -807.2601 -683.0881 11.5589 -17.9433 3.2364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.2261766 5.119E-9 9.3E-6 10.5536437,-14.9869117,4.433268,-0.4063668,-0.9440775,4.5086634 C01 [X(H30O15)] 0.0737301 1.3897569 2.4586502 -0.000000197 0.000012291 0.000002702 -0.000005299 0.000001351 0.000005399 -0.000000622 -0.000004312 -0.000003647 -0.000014075 -0.000008267 -0.000009985 -0.000002427 0.000004537 0.000004519 -0.000001253 -0.000003507 0.000007200 0.000009278 -0.000003563 -0.000004304 0.000001016 -0.000002846 0.000004265 0.000006850 -0.000012199 -0.000012599 0.000000048 0.000015044 -0.000002651 0.000006111 0.000008677 0.000001103 0.000032995 0.000001389 0.000018911 -0.000036733 -0.000014277 0.000007953 0.000002110 0.000015335 0.000003623 0.000015041 0.000005914 -0.000011685 -0.000000252 0.000003239 -0.000010152 0.000023824 0.000016886 -0.000005964 -0.000010245 -0.000011114 0.000003764 -0.000008947 -0.000000506 -0.000003417 0.000001458 0.000015814 -0.000009385 0.000002223 -0.000002983 0.000002816 -0.000004111 -0.000005239 -0.000000950 0.000000058 0.000014320 0.000019013 0.000006960 -0.000011587 -0.000009549 -0.000007155 -0.000007398 0.000005438 0.000003021 -0.000009770 -0.000016248 -0.000003099 0.000000439 0.000022122 -0.000004468 -0.000009302 0.000012172 -0.000002857 0.000014558 -0.000009517 -0.000000528 0.000000474 0.000003402 -0.000001061 -0.000000705 0.000002176 0.000000935 -0.000006452 0.000002421 -0.000002563 -0.000000258 0.000001142 -0.000007466 -0.000002062 -0.000012129 0.000004259 -0.000009361 -0.000010393 0.000006437 0.000012265 0.000005213 -0.000005253 0.000001903 -0.000001792 -0.000003450 -0.000006568 0.000010299 -0.000009318 0.000000029 0.000001652 -0.000007412 -0.000000773 0.000004352 -0.000014864 -0.000003476 -0.000011288 0.000010576 0.000001838 -0.000001526 0.000007229 -0.000015207 -0.000009893 0.000011929 0.000010238 0.000000162 0.000001297 -0.000004806 0.000005257 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:1.8886,.2113,3.1598;-1.6895,1.3569,2.8038;1.3614,-.1271,-4.5549;2.3445,-2.4342,2.4694;2.251,-1.4985,2.7537;.1602,2.108,-2.2625;.6839,2.0511,-1.4515;3.2852,-2.6314,2.5568;.5303,1.402,-2.835;-2.1178,2.1926,2.489;-2.4846,2.6242,3.2704;1.0862,-.1126,-3.6305;.2969,-.7049,-3.5566;-3.6825,1.8141,.2456;-3.1834,1.9279,1.0841;-4.436,1.2557,.4731;-.6313,-.8584,.4793;-1.1151,-.4784,-.2881;.0303,-1.4938,.1377;-1.9878,.5018,-1.4909;-2.6223,.9739,-.9059;-1.3024,1.1582,-1.7421;1.2784,1.1909,.6791;.7882,2.041,.7542;.5729,.509,.6183;1.5813,-2.4607,-.1905;1.8837,-2.4885,.7447;2.0533,-1.7047,-.6076;-.9223,-.1587,3.1359;.0117,.0173,3.3572;-.8748,-.4871,2.2133;2.7029,-.2015,-1.3373;2.2675,.4253,-.7279;2.1863,-.1525,-2.1661;-1.1563,-1.5892,-3.1905;-1.5773,-.9659,-2.5694;-.8858,-2.3621,-2.6477;-.2867,-3.7796,-1.7191;-.9932,-4.081,-1.1347;.3821,-3.3774,-1.1243;-.3202,3.445,.808;-.9933,3.0655,1.4149;1.8001,.6817,2.298;-.7341,3.4267,-.0645;2.5026,.7301,3.6937; Gaussian 16 GINC-HORCAJUELO LAMSABHI Optimization 15-agua/ CONF520 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:1.8886,.2113,3.1598;-1.6895,1.3569,2.8038;1.3614,-.1271,-4.5549;2.3445,-2.4342,2.4694;2.251,-1.4985,2.7537;.1602,2.108,-2.2625;.6839,2.0511,-1.4515;3.2852,-2.6314,2.5568;.5303,1.402,-2.835;-2.1178,2.1926,2.489;-2.4846,2.6242,3.2704;1.0862,-.1126,-3.6305;.2969,-.7049,-3.5566;-3.6825,1.8141,.2456;-3.1834,1.9279,1.0841;-4.436,1.2557,.4731;-.6313,-.8584,.4793;-1.1151,-.4784,-.2881;.0303,-1.4938,.1377;-1.9878,.5018,-1.4909;-2.6223,.9739,-.9059;-1.3024,1.1582,-1.7421;1.2784,1.1909,.6791;.7882,2.041,.7542;.5729,.509,.6183;1.5813,-2.4607,-.1905;1.8837,-2.4885,.7447;2.0533,-1.7047,-.6076;-.9223,-.1587,3.1359;.0117,.0173,3.3572;-.8748,-.4871,2.2133;2.7029,-.2015,-1.3373;2.2675,.4253,-.7279;2.1863,-.1525,-2.1661;-1.1563,-1.5892,-3.1905;-1.5773,-.9659,-2.5694;-.8858,-2.3621,-2.6477;-.2867,-3.7796,-1.7191;-.9932,-4.081,-1.1347;.3821,-3.3774,-1.1243;-.3202,3.445,.808;-.9933,3.0655,1.4149;1.8001,.6817,2.298;-.7341,3.4267,-.0645;2.5026,.7301,3.6937; Optimization 15-agua/ CONF520 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/CONF520/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 1 1 1 2 2 3 4 4 4 6 6 6 9 10 10 10 12 12 13 14 14 14 17 17 17 17 18 19 20 20 23 23 23 24 26 26 26 28 29 29 32 32 35 35 37 38 38 41 41 5 43 45 10 29 12 5 8 27 7 9 22 12 11 15 42 13 34 35 15 16 21 18 19 25 31 20 26 21 22 24 25 43 41 27 28 40 32 30 31 33 34 36 37 38 39 40 42 44 1.7943 0.9858 0.9649 0.9904 1.7309 0.9646 0.9824 0.9652 1.786 0.9671 0.9813 1.8199 1.7989 0.9651 1.7831 1.7833 0.9896 1.832 1.7401 0.9824 0.9651 1.7765 0.9836 0.9789 1.8273 1.7899 1.7802 1.8569 0.9837 0.9818 0.9841 0.983 1.7755 1.7896 0.9833 0.984 1.7749 1.7928 0.9759 0.9805 0.9766 0.9778 0.9754 0.9824 1.7974 0.9651 0.9813 0.9825 0.9659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 43 5 5 8 7 7 9 2 2 2 11 11 15 3 3 3 9 9 13 15 15 16 18 18 18 19 19 25 18 18 21 24 24 25 19 19 19 27 27 28 2 2 30 28 28 33 13 13 36 37 37 39 24 24 42 1 1 1 4 4 4 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 26 26 26 26 26 26 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 43 45 45 8 27 27 9 22 22 11 15 42 15 42 42 9 13 34 13 34 34 16 21 21 19 25 31 25 31 31 21 22 22 25 43 43 27 28 40 28 40 40 30 31 31 33 34 34 36 37 37 39 40 40 42 44 44 105.9579 120.5987 106.5163 105.1408 106.4899 109.4346 104.0477 99.4813 95.4187 106.5259 112.5557 109.38 118.4941 120.5605 88.5632 121.6367 106.8638 126.4738 102.9654 81.3988 113.9709 105.2159 107.7507 110.1866 108.1149 95.4198 127.5035 93.8342 124.3815 81.9946 100.2911 101.4629 106.3551 104.2651 108.9373 93.9118 95.9368 94.3305 78.3219 106.1048 133.9105 119.859 108.0518 97.7112 103.1512 97.0396 101.2766 105.144 99.7677 106.6245 105.6488 108.3713 102.5355 105.0617 98.0392 102.9046 104.9001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 10 1 6 12 10 17 17 14 6 23 17 4 26 17 12 35 26 10 1 10 1 6 12 10 17 17 14 6 23 17 4 26 17 12 35 26 10 1 2 5 9 13 15 18 19 21 22 24 25 27 28 31 34 37 40 42 43 2 5 9 13 15 18 19 21 22 24 25 27 28 31 34 37 40 42 43 29 4 12 35 14 20 26 20 20 41 23 26 32 29 32 38 38 41 23 29 4 12 35 14 20 26 20 20 41 23 26 32 29 32 38 38 41 23 3 3 1 1 3 7 1 1 1 2 1 2 1 1 2 1 3 1 2 3 3 1 1 3 7 1 1 1 2 1 2 1 1 2 1 3 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.8419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.7355 171.4453 172.2467 174.2948 174.5275 164.805 175.8553 176.8155 175.2778 178.8091 175.5397 177.0548 173.9373 175.5977 180.4518 172.6839 174.4579 170.9007 182.1678 185.7029 172.1421 174.3035 183.5807 190.3995 182.3536 179.8979 190.0555 187.6423 175.272 179.6128 187.3303 173.0482 177.0404 184.0393 182.2378 176.1273 193.5211 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 43 43 45 45 5 5 45 45 5 5 5 8 8 8 7 7 7 22 22 22 7 7 9 9 2 2 11 11 42 42 11 11 15 15 42 42 2 2 11 11 15 15 3 3 9 9 13 13 3 3 9 9 34 34 15 15 16 16 19 19 25 25 31 31 18 18 19 19 31 31 18 18 18 25 25 25 31 31 31 18 18 19 19 25 25 25 25 43 43 19 19 27 27 40 40 19 19 27 27 28 28 13 13 36 36 1 1 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 35 35 35 35 4 4 4 4 23 23 23 23 26 26 26 26 26 26 12 12 12 12 12 12 20 20 20 20 14 14 14 14 14 14 29 29 29 29 29 29 41 41 41 41 41 41 32 32 32 32 32 32 35 35 35 35 35 35 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 41 41 41 41 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 38 8 27 8 27 24 25 24 25 19 28 40 19 28 40 3 13 34 3 13 34 18 21 18 21 16 21 16 21 16 21 30 31 30 31 30 31 24 44 24 44 24 44 28 33 28 33 28 33 36 37 36 37 36 37 18 22 18 22 21 22 21 22 21 22 24 43 24 43 24 43 27 28 40 27 28 40 27 28 40 2 30 2 30 2 30 42 44 42 44 33 34 33 34 33 34 37 39 37 39 37 39 39 40 39 40 101.3911 -15.0076 -20.0023 -136.401 162.3199 57.7725 -65.3868 -169.9343 -48.3125 47.0773 -125.0914 -161.367 -65.9772 121.8541 -132.4995 108.1535 -4.6251 127.9419 8.5949 -104.1837 -25.7073 78.6619 78.8565 -176.7743 66.0221 -51.9804 -61.0123 -179.0149 175.4949 57.4923 -88.9681 165.3404 138.7635 33.0719 44.4429 -61.2487 9.8049 114.2728 133.1415 -122.3906 -103.4198 1.0481 -119.9458 140.624 116.6226 17.1924 16.2238 -83.2064 -139.6699 111.8111 -10.8451 -119.3641 72.7584 -35.7606 32.6433 -71.7048 -81.0789 174.573 174.4435 -77.462 -91.1232 16.9714 -10.196 97.8986 54.4992 165.4542 162.9945 -86.0505 -72.6184 38.3366 169.3962 63.1932 -56.5989 75.3845 -30.8184 -150.6105 -3.3753 -109.5783 130.6296 -18.2865 -127.5014 157.0346 47.8197 70.1327 -39.0822 41.2664 -65.2877 -56.4416 -162.9957 35.0432 -71.3217 -60.9321 -167.297 111.3032 4.9383 54.0119 -58.272 139.2963 27.0124 -34.3304 -146.6143 153.1197 42.02 47.7085 -63.3912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00059 0.00062 0.00069 0.00083 0.00084 0.00113 0.00125 0.00129 0.00190 0.00231 0.00243 0.00261 0.00308 0.00335 0.00340 0.00374 0.00395 0.00418 0.00471 0.00489 0.00525 0.00543 0.00553 0.00571 0.00597 0.00626 0.00673 0.00687 0.00760 0.00780 0.00817 0.00841 0.00862 0.00878 0.00927 0.00951 0.00996 0.01002 0.01039 0.01111 0.01126 0.01149 0.01167 0.01188 0.01211 0.01255 0.01277 0.01298 0.01312 0.01316 0.01365 0.01374 0.01389 0.01414 0.01484 0.01491 0.01535 0.01575 0.01591 0.01628 0.01654 0.01679 0.01728 0.01734 0.01766 0.01791 0.01830 0.01867 0.01984 0.02038 0.02044 0.02170 0.02308 0.02647 0.02796 0.03191 0.03440 0.03615 0.03992 0.04218 0.04358 0.04478 0.04622 0.04766 0.05035 0.05492 0.05632 0.06050 0.06251 0.06353 0.06416 0.06575 0.06877 0.07260 0.07610 0.13812 0.19400 0.23842 0.40441 0.40632 0.42118 0.42812 0.43490 0.43601 0.44085 0.44521 0.44662 0.45150 0.45609 0.45756 0.45881 0.46143 0.46271 0.46347 0.46493 0.46677 0.47349 0.47492 0.47609 0.49207 0.52381 0.52509 0.52666 0.52687 0.52711 0.52739 0.52837 0.52847 Angle between quadratic step and forces= 68.90 degrees. 1 2 3 0.00114603 0.00000238 0.00000000 0.00000141 0.00000099 0.00000099 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.39077 1.86287 1.82346 1.87164 3.27084 1.82289 1.85643 1.82390 3.37504 1.82746 1.85441 3.43912 3.39944 1.82368 3.36960 3.37002 1.87000 3.46189 3.28831 1.85644 1.82372 3.35707 1.85870 1.84984 3.45318 3.38242 3.36413 3.50901 1.85901 1.85524 1.85975 1.85769 3.35525 3.38188 1.85817 1.85947 3.35410 3.38783 1.84410 1.85279 1.84553 1.84786 1.84329 1.85646 3.39657 1.82378 1.85443 1.85661 1.82524 1.84931 2.10484 1.85906 1.83505 1.85860 1.90999 1.81597 1.73628 1.66537 1.85923 1.96447 1.90904 2.06811 2.10418 1.54572 2.12296 1.86513 2.20738 1.79708 1.42068 1.98917 1.83636 1.88060 1.92312 1.88696 1.66539 2.22536 1.63772 2.17087 1.43108 1.75041 1.77086 1.85625 1.81977 1.90132 1.63907 1.67441 1.64638 1.36697 1.85188 2.33718 2.09193 1.88586 1.70538 1.80033 1.69366 1.76761 1.83511 1.74127 1.86095 1.84392 1.89144 1.78958 1.83367 1.71111 1.79602 1.83085 3.01666 3.06716 2.99228 3.00627 3.04202 3.04608 2.87639 3.06925 3.08601 3.05918 3.12081 3.06375 3.09019 3.03578 3.06476 3.14948 3.01390 3.04486 2.98278 3.17943 3.24113 3.00445 3.04217 3.20409 3.32310 3.18267 3.13981 3.31709 3.27498 3.05907 3.13483 3.26953 3.02026 3.08994 3.21209 3.18065 3.07400 3.37758 1.76961 -0.26193 -0.34911 -2.38065 2.83302 1.00832 -1.14122 -2.96591 -0.84321 0.82165 -2.18326 -2.81639 -1.15152 2.12675 -2.31255 1.88763 -0.08072 2.23301 0.15001 -1.81835 -0.44868 1.37291 1.37631 -3.08529 1.15230 -0.90723 -1.06487 -3.12440 3.06296 1.00343 -1.55279 2.88573 2.42188 0.57721 0.77567 -1.06899 0.17113 1.99444 2.32376 -2.13612 -1.80502 0.01829 -2.09345 2.45435 2.03545 0.30006 0.28316 -1.45223 -2.43770 1.95147 -0.18928 -2.08330 1.26987 -0.62414 0.56973 -1.25148 -1.41509 3.04687 3.04461 -1.35197 -1.59040 0.29621 -0.17795 1.70865 0.95119 2.88772 2.84479 -1.50187 -1.26743 0.66910 2.95652 1.10293 -0.98784 1.31571 -0.53788 -2.62865 -0.05891 -1.91250 2.27992 -0.31916 -2.22532 2.74077 0.83461 1.22405 -0.68211 0.72024 -1.13949 -0.98509 -2.84481 0.61162 -1.24480 -1.06347 -2.91988 1.94261 0.08619 0.94269 -1.01704 2.43118 0.47146 -0.59918 -2.55890 2.67244 0.73339 0.83267 -1.10639 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 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0.00001 -0.00019 -0.00002 -0.00008 -0.00304 0.00049 0.00050 0.00161 0.00001 -0.00000 -0.00010 0.00017 -0.00012 0.00122 0.00007 -0.00004 0.00008 0.00051 -0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00001 0.00028 0.00000 0.00001 -0.00003 -0.00002 -0.00018 -0.00042 0.00008 -0.00003 0.00068 -0.00017 0.00001 0.00070 -0.00008 0.00005 0.00000 0.00004 0.00106 0.00025 -0.00161 -0.00178 -0.00003 0.00065 -0.00052 -0.00017 0.00136 0.00005 0.00013 -0.00078 0.00005 0.00272 -0.00093 0.00233 0.00089 0.00081 0.00033 -0.00113 -0.00008 -0.00015 0.00151 -0.00011 -0.00109 -0.00167 -0.00092 -0.00012 -0.00101 0.00088 0.00029 0.00068 -0.00004 0.00099 -0.00066 0.00006 -0.00043 -0.00041 -0.00003 -0.00014 0.00018 0.00006 0.00021 0.00077 0.00009 -0.00031 0.00018 0.00008 0.00032 0.00037 -0.00130 -0.00130 0.00039 -0.00023 -0.00066 0.00005 0.00066 0.00028 -0.00071 0.00023 -0.00021 0.00024 0.00034 -0.00037 -0.00025 -0.00024 0.00010 0.00059 0.00004 -0.00006 0.00053 0.00065 0.00003 0.00033 0.00047 -0.00018 -0.00000 -0.00059 -0.00045 -0.00003 -0.00059 0.00023 -0.00016 0.00014 -0.00002 0.00049 0.00033 -0.00121 -0.00108 -0.00174 -0.00161 0.00060 -0.00135 0.00237 0.00038 -0.00157 0.00215 -0.00045 0.00114 -0.00030 -0.00116 0.00042 -0.00101 -0.00075 -0.00101 -0.00071 -0.00097 0.00080 0.00154 -0.00021 0.00053 0.00020 0.00094 0.00164 0.00141 0.00004 -0.00018 0.00193 0.00171 -0.00216 -0.00121 -0.00183 -0.00087 -0.00166 -0.00071 -0.00113 -0.00200 0.00099 0.00012 0.00166 0.00079 0.00184 0.00206 -0.00053 -0.00030 -0.00060 -0.00038 -0.00187 -0.00081 -0.00177 -0.00072 -0.00209 -0.00239 0.00127 0.00098 0.00342 0.00312 -0.00206 -0.00057 -0.00148 0.00001 -0.00094 0.00055 0.00317 0.00346 0.00236 -0.00046 -0.00018 -0.00127 -0.00206 -0.00178 -0.00287 -0.00373 -0.00406 0.00322 0.00290 0.00024 -0.00009 0.00194 0.00172 0.00205 0.00182 0.00020 0.00001 0.00183 0.00164 -0.00183 -0.00203 -0.00038 -0.00045 -0.00245 -0.00252 0.00217 0.00209 -0.00148 -0.00153 -0.00077 -0.00082 -0.00001 0.00001 -0.00000 0.00000 -0.00008 0.00001 0.00003 0.00002 -0.00071 -0.00001 0.00006 -0.00037 -0.00049 -0.00000 0.00017 0.00023 0.00014 -0.00097 -0.00096 -0.00002 0.00001 -0.00019 -0.00002 -0.00008 -0.00304 0.00049 0.00050 0.00161 0.00001 -0.00000 -0.00010 0.00017 -0.00012 0.00122 0.00007 -0.00004 0.00008 0.00051 -0.00001 -0.00003 -0.00002 0.00003 0.00003 -0.00001 0.00028 0.00000 0.00001 -0.00003 -0.00002 -0.00018 -0.00042 0.00008 -0.00003 0.00068 -0.00017 0.00001 0.00070 -0.00008 0.00005 0.00000 0.00004 0.00106 0.00025 -0.00161 -0.00178 -0.00004 0.00065 -0.00052 -0.00017 0.00136 0.00005 0.00013 -0.00078 0.00005 0.00271 -0.00094 0.00233 0.00088 0.00081 0.00033 -0.00113 -0.00008 -0.00015 0.00151 -0.00011 -0.00109 -0.00167 -0.00092 -0.00013 -0.00102 0.00087 0.00029 0.00068 -0.00004 0.00099 -0.00066 0.00006 -0.00043 -0.00041 -0.00003 -0.00014 0.00018 0.00006 0.00021 0.00077 0.00009 -0.00031 0.00018 0.00008 0.00032 0.00037 -0.00130 -0.00130 0.00039 -0.00023 -0.00066 0.00005 0.00066 0.00028 -0.00071 0.00023 -0.00021 0.00024 0.00034 -0.00037 -0.00025 -0.00024 0.00009 0.00059 0.00003 -0.00006 0.00053 0.00065 0.00003 0.00033 0.00047 -0.00018 -0.00000 -0.00059 -0.00045 -0.00003 -0.00059 0.00023 -0.00016 0.00014 -0.00002 0.00049 0.00033 -0.00121 -0.00108 -0.00174 -0.00161 0.00060 -0.00135 0.00237 0.00038 -0.00157 0.00215 -0.00045 0.00114 -0.00030 -0.00116 0.00042 -0.00101 -0.00075 -0.00101 -0.00071 -0.00097 0.00080 0.00154 -0.00021 0.00053 0.00020 0.00094 0.00164 0.00141 0.00004 -0.00018 0.00194 0.00171 -0.00216 -0.00121 -0.00183 -0.00087 -0.00166 -0.00071 -0.00113 -0.00200 0.00099 0.00012 0.00166 0.00079 0.00184 0.00206 -0.00053 -0.00030 -0.00061 -0.00038 -0.00187 -0.00081 -0.00177 -0.00072 -0.00209 -0.00239 0.00127 0.00098 0.00342 0.00312 -0.00206 -0.00057 -0.00148 0.00001 -0.00094 0.00055 0.00318 0.00346 0.00236 -0.00046 -0.00018 -0.00127 -0.00206 -0.00178 -0.00288 -0.00373 -0.00406 0.00322 0.00290 0.00024 -0.00009 0.00194 0.00172 0.00205 0.00182 0.00020 0.00001 0.00183 0.00164 -0.00184 -0.00203 -0.00038 -0.00045 -0.00245 -0.00252 0.00217 0.00209 -0.00148 -0.00153 -0.00077 -0.00082 3.39075 1.86288 1.82346 1.87164 3.27076 1.82291 1.85646 1.82392 3.37432 1.82745 1.85447 3.43875 3.39895 1.82368 3.36977 3.37025 1.87014 3.46092 3.28735 1.85642 1.82372 3.35688 1.85869 1.84976 3.45013 3.38292 3.36463 3.51062 1.85902 1.85524 1.85965 1.85786 3.35512 3.38310 1.85824 1.85943 3.35417 3.38835 1.84410 1.85276 1.84551 1.84789 1.84333 1.85646 3.39685 1.82378 1.85444 1.85658 1.82522 1.84914 2.10442 1.85914 1.83502 1.85928 1.90982 1.81598 1.73697 1.66529 1.85928 1.96447 1.90909 2.06917 2.10443 1.54410 2.12118 1.86509 2.20804 1.79656 1.42051 1.99052 1.83642 1.88073 1.92234 1.88701 1.66810 2.22442 1.64004 2.17175 1.43188 1.75074 1.76973 1.85617 1.81962 1.90282 1.63896 1.67332 1.64470 1.36605 1.85175 2.33616 2.09281 1.88615 1.70606 1.80029 1.69465 1.76695 1.83517 1.74084 1.86054 1.84389 1.89129 1.78976 1.83373 1.71132 1.79679 1.83094 3.01635 3.06734 2.99237 3.00660 3.04239 3.04478 2.87509 3.06965 3.08578 3.05852 3.12086 3.06440 3.09047 3.03507 3.06499 3.14927 3.01414 3.04521 2.98241 3.17918 3.24089 3.00454 3.04276 3.20412 3.32304 3.18320 3.14046 3.31712 3.27530 3.05954 3.13465 3.26953 3.01967 3.08949 3.21207 3.18006 3.07424 3.37742 1.76975 -0.26195 -0.34862 -2.38032 2.83180 1.00724 -1.14295 -2.96752 -0.84261 0.82031 -2.18089 -2.81600 -1.15309 2.12890 -2.31300 1.88877 -0.08102 2.23185 0.15043 -1.81936 -0.44943 1.37190 1.37560 -3.08626 1.15310 -0.90569 -1.06507 -3.12386 3.06317 1.00438 -1.55115 2.88715 2.42192 0.57703 0.77761 -1.06728 0.16897 1.99323 2.32193 -2.13699 -1.80668 0.01759 -2.09458 2.45235 2.03644 0.30019 0.28482 -1.45143 -2.43586 1.95354 -0.18981 -2.08360 1.26927 -0.62452 0.56786 -1.25230 -1.41687 3.04615 3.04252 -1.35435 -1.58913 0.29719 -0.17454 1.71177 0.94913 2.88715 2.84331 -1.50186 -1.26837 0.66965 2.95970 1.10639 -0.98548 1.31525 -0.53806 -2.62992 -0.06097 -1.91428 2.27704 -0.32289 -2.22938 2.74399 0.83751 1.22428 -0.68220 0.72218 -1.13777 -0.98305 -2.84299 0.61182 -1.24479 -1.06163 -2.91824 1.94077 0.08416 0.94231 -1.01749 2.42873 0.46893 -0.59701 -2.55681 2.67097 0.73186 0.83190 -1.10720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.005779 0.001146 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.181086e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1453.4740333443 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) -0.0500819958 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.773843 0.000000 7.740106 8.103140 0.000000 2.771809 5.545859 7.458557 0.000000 1.794316 4.866517 7.489167 0.982382 0.000000 5.998860 5.445514 3.419511 6.913240 6.522268 0.000000 5.108882 4.921696 3.851552 6.184576 5.721819 0.967051 0.000000 3.224157 6.380844 7.781370 0.965169 1.546587 7.446708 6.690295 0.000000 6.260997 6.060145 2.446835 6.792918 6.527370 0.981312 1.535855 7.275276 0.000000 4.519557 0.990428 8.191604 6.427959 5.725385 5.270083 4.837081 7.243465 5.998504 0.000000 4.995946 1.567173 9.143076 7.039082 6.299964 6.154226 5.715248 7.837203 6.917959 0.965052 0.000000 6.845164 7.159902 0.964634 6.646862 6.635834 2.767626 3.097010 7.032929 1.798905 7.282029 8.237872 0.000000 6.962933 6.975047 1.569579 6.595083 6.653375 3.099224 3.489476 7.072125 2.239212 7.125686 8.088671 0.989559 0.000000 6.488346 3.274974 7.228706 7.701771 7.243615 4.598243 4.690632 8.582155 5.235208 2.761254 3.352615 6.440306 6.052934 0.000000 5.742896 2.348468 7.528422 7.176655 6.637820 4.734208 4.626135 8.049833 5.424719 1.783117 2.398480 6.679934 6.370298 0.982387 0.000000 6.950500 3.603548 7.797611 7.973363 7.583012 5.416227 5.527242 8.892030 5.968980 3.211839 3.674931 7.014769 6.517890 0.965070 1.547288 0.000000 3.831318 3.380888 5.463422 3.911337 3.726925 4.116228 3.731363 4.774786 4.176479 3.944233 4.832501 4.516227 4.144100 4.062852 3.826580 4.352594 0.000000 4.624518 3.641201 4.945883 4.837096 4.650134 3.494848 3.314879 5.664972 3.567846 3.981488 4.915749 4.018813 3.567605 3.483124 3.457100 3.822948 0.983583 0.000000 3.936198 4.265258 5.065586 3.417053 3.431430 4.330199 3.939456 4.211944 4.179992 4.871623 5.752966 4.149882 3.786961 4.973856 4.788772 5.255506 0.978893 1.588835 0.000000 6.061391 4.389192 4.582655 6.562988 6.323405 2.790935 3.088718 7.348899 2.992941 4.326174 5.236519 3.795416 3.308039 2.758573 3.177138 3.227899 2.751756 1.780219 3.272289 0.000000 6.120455 3.844318 5.513386 6.904830 6.576818 3.296826 3.519827 7.738729 3.720674 3.642151 4.492585 4.728367 4.285623 1.776486 2.277086 2.295755 3.039806 2.182352 3.770341 0.983744 0.000000 5.925197 4.566730 4.081575 6.628841 6.316385 1.819905 2.197057 7.340862 2.147633 4.431430 5.354603 3.299453 3.053040 3.169610 3.481180 3.838808 3.074378 2.197199 3.513269 0.981753 1.573374 0.000000 2.736066 3.653845 5.398009 4.181271 3.533099 3.277846 2.373359 4.707827 3.598983 3.976583 4.788463 4.506459 4.743199 5.018647 4.540408 5.718472 2.808274 3.074245 3.009737 3.981470 4.216023 3.538885 0.000000 3.216483 3.287551 5.763252 5.038932 4.320361 3.082079 2.208173 5.596075 3.654663 3.387802 4.169239 4.894041 5.134515 4.505216 3.986901 5.290324 3.239831 3.325056 3.667274 3.887884 3.940275 3.373587 0.984138 0.000000 2.877259 3.257901 5.271496 3.902160 3.377194 3.320606 2.583570 4.579992 3.567152 3.684280 4.566840 4.324596 4.356546 4.466669 4.042374 5.066372 1.827344 2.155492 2.129941 3.317631 3.570605 3.083851 0.983047 1.552961 0.000000 4.296327 5.851304 4.953979 2.767358 3.169004 5.213914 4.769871 3.237328 4.797697 6.520421 7.373281 4.194211 4.007829 6.794974 6.602058 7.103487 2.812751 3.348053 1.856886 4.817260 5.475284 4.880505 3.765896 4.667551 3.238806 0.000000 3.622326 5.638602 5.825382 1.785993 2.269554 5.756803 5.183700 2.295306 5.457243 6.400483 7.183312 5.042079 4.919353 7.052902 6.730160 7.350534 3.008746 3.754951 2.189203 5.378499 5.917484 5.443661 3.729404 4.660017 3.273931 0.983301 0.000000 4.229827 5.917704 4.306821 3.175682 3.373407 4.567105 4.085750 3.519970 4.114854 6.494257 7.373616 3.550669 3.575007 6.782995 6.594001 7.214031 3.017363 3.412383 2.166148 4.688209 5.396768 4.554512 3.261964 4.181460 2.931655 0.983990 1.572230 0.000000 2.835206 1.730852 8.022733 4.036504 3.465633 5.954188 5.339232 4.914509 6.340080 2.715919 3.194314 7.058295 6.824488 4.456959 3.698188 4.630014 2.762522 3.444311 3.417469 4.793647 4.528690 5.066925 3.563748 3.665605 3.003244 4.757291 4.361027 5.025688 0.000000 1.897175 2.234938 8.027730 3.498491 2.770577 5.997899 5.264275 4.286249 6.366294 3.165517 3.610460 7.071019 6.957267 5.153451 4.361958 5.443706 3.076140 3.847619 3.556569 5.266660 5.101737 5.388149 3.186610 3.387355 2.838718 4.603295 4.075294 4.780483 0.975856 0.000000 3.003338 2.100607 7.137110 3.770999 3.329507 5.276191 4.722574 4.692755 5.570229 2.966743 3.659092 6.175357 5.891642 4.129189 3.526598 4.329815 1.789902 2.512932 2.478070 3.992210 3.862321 4.305219 3.131405 3.359372 2.373166 3.963050 3.710970 4.244237 0.980455 1.532633 0.000000 4.588810 6.234597 3.486878 4.427663 4.315361 3.557335 3.027134 4.626864 3.087789 6.603848 7.491655 2.807138 3.311685 6.880509 6.711660 7.507628 3.853339 3.969180 3.314839 4.745638 5.470423 4.249090 2.834355 3.615070 2.977553 2.770722 3.199399 1.792764 5.757832 5.415592 5.048543 0.000000 3.911942 5.385002 3.971435 4.290079 3.977710 3.102750 2.382177 4.600914 2.900292 5.718567 6.588119 3.179556 3.627908 6.186974 5.937476 6.860630 3.392301 3.528690 3.071922 4.323848 4.923687 3.782811 1.882533 2.644836 2.165787 3.014642 3.287181 2.144045 5.044187 4.684317 4.399591 0.976614 0.000000 5.346612 6.480771 2.527366 5.169027 5.100983 3.037112 2.761140 5.445975 2.367782 6.759802 7.686537 1.831955 2.410039 6.642833 6.612608 7.266612 3.928791 3.812133 3.428528 4.278739 5.097068 3.750836 3.274772 3.910761 3.285372 3.097822 3.744484 2.203584 6.146082 5.938431 5.353625 0.977845 1.552071 0.000000 7.269097 6.700434 3.215296 6.708487 6.852101 4.032798 4.434241 7.337911 3.452292 6.890853 7.826888 2.720821 1.740098 5.456336 5.895098 5.680865 3.778553 3.107962 3.534710 2.820004 3.733434 3.109263 5.350758 5.702593 4.679757 4.153773 5.053324 4.121411 6.490336 6.842381 5.522216 4.500397 4.673845 3.779765 0.000000 6.798713 5.854905 3.644393 6.551768 6.578369 3.544288 3.932606 7.259216 3.181112 5.988038 6.914873 2.991384 2.134319 4.481660 4.929774 4.729165 3.193967 2.378163 3.192442 1.867077 2.760904 2.296085 4.833201 5.067851 4.118357 4.227315 5.027917 4.192313 5.799256 6.214272 4.857683 4.519130 4.484296 3.871581 0.975428 0.000000 6.931594 6.648004 3.698976 6.051835 6.305592 4.606927 4.834384 6.675108 4.025997 6.974901 7.902090 3.148768 2.229618 5.799471 6.132708 5.952475 3.479134 3.027958 3.058070 3.279408 4.144708 3.658705 5.326837 5.810489 4.586743 3.483415 4.381166 3.637635 6.189218 6.521239 5.210100 4.389092 4.625814 3.814718 0.982399 1.559978 0.000000 6.668080 6.986286 4.909085 5.126111 5.625794 5.929466 5.917035 5.688637 5.363003 7.531838 8.410380 4.357183 3.629185 6.832383 6.987496 6.883067 3.672264 3.692143 2.961960 4.612630 5.358419 5.041250 5.736480 6.414952 4.959326 2.750603 3.528204 3.319106 6.089825 6.346248 5.162403 4.678323 5.018709 4.412673 2.778310 3.210203 1.797388 0.000000 6.720947 6.750351 5.733699 5.180857 5.684497 6.395739 6.365212 5.833772 5.939283 7.331729 8.160195 5.128419 4.350641 6.624981 6.769612 6.551215 3.622343 3.702736 3.059432 4.703012 5.315916 5.283362 6.020212 6.649762 5.156927 3.185104 3.787424 3.899430 5.798913 6.163053 4.913177 5.362140 5.577056 5.158096 3.234497 3.478981 2.292480 0.965102 0.000000 5.788034 6.491109 4.826229 4.201779 4.696970 5.606553 5.446702 4.747085 5.078446 7.094355 7.971814 4.175530 3.614613 6.734187 6.762859 6.872482 3.153383 3.368194 2.294363 4.560585 5.292272 4.877560 4.992452 5.749048 4.263433 1.774911 2.556951 2.420246 5.496382 5.634252 4.590526 3.939231 4.262808 3.839289 3.135831 3.426760 2.226937 0.981322 1.544871 0.000000 4.567998 3.196632 6.659444 6.665220 5.902082 3.383298 2.838418 7.278759 4.262435 2.761419 3.379554 5.859589 6.054064 3.779006 3.252040 4.673836 4.327084 4.150461 4.996385 4.090034 3.787238 3.563308 2.766410 1.789616 3.074699 6.284065 6.329833 5.844344 4.332199 4.284616 4.212280 5.199815 4.263065 5.298119 6.483084 5.695926 6.781153 7.653910 7.801758 7.125402 0.000000 4.415497 2.309426 7.167634 6.519122 5.757402 3.971228 3.472470 7.215582 4.811381 1.783338 2.421096 6.315076 6.371455 3.188257 2.490046 4.001827 4.050074 3.933742 4.844201 4.000666 3.523396 3.701335 3.035782 2.158651 3.102139 6.304302 6.290654 6.010523 3.655473 3.751614 3.643112 5.648804 4.711107 5.769639 6.549999 5.698087 6.780480 7.561530 7.587677 7.060414 0.982476 0.000000 0.985787 3.590133 6.914404 3.167667 2.272432 5.051929 4.144917 3.639941 5.336546 4.203448 4.803930 6.023880 6.201455 5.962683 5.278476 6.522920 3.404548 4.065987 3.540010 5.360673 5.468840 5.116166 1.775519 2.292411 2.087343 4.014328 3.531191 3.768461 2.969756 2.182118 2.920308 3.848410 3.072471 4.557772 6.634835 6.149257 6.398339 6.355719 6.501445 5.495308 3.788376 3.776983 0.000000 5.254852 3.663938 6.097838 7.088563 6.411717 2.714789 2.413837 7.728317 3.656945 3.155664 3.850939 5.343807 5.507006 3.374878 3.092756 4.325108 4.320655 3.930003 4.983621 3.487339 3.207703 2.878077 3.098651 2.215335 3.269182 6.327535 6.518919 5.864728 4.809676 4.887612 4.530517 5.157143 4.296250 5.075037 5.925319 5.126476 6.340809 7.407336 7.588004 6.975957 0.965877 1.544730 4.420263 0.000000 0.964931 4.331056 8.371159 3.396508 2.431727 6.546877 5.614796 3.633832 6.853077 4.993736 5.351531 7.507268 7.712977 7.163736 6.369863 7.667570 4.761955 5.513863 4.868525 6.862646 6.890570 6.648977 3.286160 3.646694 3.637309 5.110430 4.408885 4.962959 3.581949 2.612558 3.883242 5.120402 4.438278 5.934314 8.133786 7.664743 7.826613 7.577321 7.660270 6.676829 4.864769 4.782068 1.563236 5.645498 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:1.8595,3.0797,.8428;3.4084,.155,-.9707;-3.842,-2.047,1.9003;-.3845,4.1571,-.3765;.4174,3.8427,.0959;-.4364,-2.3481,1.9628;-.0392,-1.4835,2.136;-.7336,4.8731,.1685;-1.3979,-2.161,1.9035;3.8152,-.6999,-.6794;4.7636,-.6212,-.8394;-3.0687,-1.6241,1.5083;-3.1244,-1.7727,.5316;2.43,-2.9088,-1.5887;2.9579,-2.1218,-1.3296;2.4962,-2.9527,-2.5505;.0359,.3399,-1.1186;-.147,-.625,-1.0639;-.805,.818,-.9681;-.1659,-2.3876,-.8147;.7466,-2.6156,-1.1028;-.1692,-2.446,.1653;.8201,.6524,1.5598;1.541,.0047,1.7308;.5852,.51,.6159;-2.114,1.9968,-.3808;-1.5389,2.7944,-.3782;-2.1121,1.656,.5423;2.4986,1.5457,-1.4544;2.4748,2.1678,-.7029;1.6086,1.1349,-1.4321;-1.9449,.8684,2.1441;-.9836,.7031,2.0965;-2.3621,.0004,1.9749;-2.934,-1.9953,-1.1837;-1.9707,-2.1428,-1.2255;-3.0861,-1.1183,-1.5995;-3.4464,.5091,-2.2721;-2.9781,.6021,-3.1108;-2.9767,1.1054,-1.6502;2.7736,-1.2904,1.8089;3.201,-1.126,.9397;1.5382,2.2495,1.2662;2.2517,-2.093,1.6813;2.372,3.5487,1.5125; 0.2973261 0.2590270 0.1997615 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= 1.15D-04 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22617660967 -1147.22617661 1 1.143299152062e+03 -5.617392242700e+03 1.873428822491e+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. 13761 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= 6.55D+01 1.31D+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= 2.25D+00 1.55D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.47D-02 1.38D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 8.57D-05 6.98D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.23D-07 1.97D-05. 77 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.19D-10 6.91D-07. 6 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.68D-14 2.14D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.43D-15 2.94D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 5.67D-15 7.19D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 4.79D-15 4.83D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 1.65D-15 4.29D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 6.81D-15 9.94D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 1.50D-15 2.98D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 3.35D-15 3.91D-09. 1 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 4.09D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 780 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.372 0.161 170.394 0.441 -0.931 165.505 158.391 1.703 157.351 0.215 -0.074 153.685 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18439S Thu Jul 18 17:40:44 2024 -19.13058 -19.13013 -19.12838 -19.12437 -19.12427 -19.12415 -19.12341 -19.12209 -19.12102 -19.11830 -19.11643 -19.11602 -19.11524 -19.11505 -19.11462 -1.03043 -1.02441 -1.02328 -1.01734 -1.01550 -1.01479 -1.01163 -1.01080 -1.00827 -1.00535 -0.99896 -0.99810 -0.99619 -0.99162 -0.98767 -0.54675 -0.54367 -0.54150 -0.53797 -0.53640 -0.53461 -0.53390 -0.53316 -0.53221 -0.52953 -0.52656 -0.52534 -0.52201 -0.51994 -0.51622 -0.44304 -0.43551 -0.42970 -0.42757 -0.42165 -0.41098 -0.40476 -0.40255 -0.39550 -0.39346 -0.38709 -0.38508 -0.37714 -0.37268 -0.36862 -0.33092 -0.32991 -0.32909 -0.32685 -0.32592 -0.32483 -0.32375 -0.32238 -0.32146 -0.31998 -0.31885 -0.31858 -0.31682 -0.31518 -0.31302 -0.00288 0.02547 0.02858 0.03936 0.05954 0.06100 0.06663 0.07512 0.07927 0.09346 0.09732 0.10401 0.11095 0.11645 0.11937 0.12331 0.12438 0.12949 0.14051 0.14311 0.14444 0.14945 0.15415 0.15630 0.16033 0.16371 0.16931 0.17193 0.17562 0.18053 0.18619 0.18852 0.19179 0.19616 0.19852 0.20509 0.20772 0.21262 0.21710 0.22008 0.22388 0.22753 0.23470 0.23612 0.23898 0.24248 0.24411 0.24789 0.25020 0.25244 0.26101 0.26641 0.26910 0.27175 0.27561 0.27658 0.28072 0.28294 0.28475 0.28599 0.28972 0.29150 0.29301 0.29856 0.29970 0.30283 0.30490 0.30637 0.31492 0.32316 0.33269 0.33876 0.34071 0.36172 0.37105 0.38775 0.39497 0.40246 0.41456 0.43270 0.44867 0.45604 0.46546 0.48001 0.48390 0.48855 0.50501 0.50858 0.51711 0.51885 0.53316 0.53903 0.54504 0.54666 0.55250 0.56392 0.56703 0.57921 0.58232 0.58494 0.59178 0.59966 0.60293 0.60974 0.61706 0.62308 0.62740 0.63901 0.64489 0.65309 0.65639 0.66270 0.66654 0.67599 0.68179 0.69326 0.70579 0.71297 0.72029 0.75842 0.92307 0.93656 0.95761 0.95911 0.96472 0.97764 0.98154 0.98522 0.99164 0.99707 1.00495 1.01260 1.01847 1.02511 1.03078 1.03257 1.04158 1.04972 1.05241 1.05677 1.06420 1.06731 1.06976 1.07454 1.07751 1.08460 1.08614 1.09140 1.09441 1.10044 1.10392 1.10825 1.11810 1.12415 1.12844 1.13187 1.13460 1.15030 1.15299 1.16253 1.17271 1.18669 1.19922 1.21547 1.21835 1.24624 1.25888 1.27421 1.27758 1.28779 1.29136 1.29894 1.30509 1.30751 1.31218 1.31988 1.32797 1.33108 1.33883 1.34424 1.35503 1.35677 1.36484 1.37108 1.37755 1.38499 1.39221 1.39686 1.40572 1.41666 1.41681 1.42645 1.43578 1.44238 1.45339 1.45866 1.47186 1.47606 1.48210 1.49931 1.50560 1.51453 1.52469 1.53219 1.53777 1.54483 1.56461 1.57119 1.59068 1.60027 1.60521 1.61261 1.61615 1.61891 1.62451 1.64063 1.65236 1.65916 1.68214 1.69242 1.69718 1.70184 1.71147 1.72047 1.72392 1.72780 1.73632 1.75192 1.75607 1.77148 1.77410 1.79382 1.80044 1.80723 1.81406 1.81868 1.85004 1.86285 1.87824 1.90056 2.02764 2.03183 2.03371 2.04658 2.05342 2.05978 2.06530 2.10750 2.20335 2.21598 2.23647 2.24396 2.25593 2.27732 2.29685 2.30653 2.31943 2.32483 2.34909 2.36950 2.38527 2.38928 2.40046 2.41444 2.42287 2.44552 2.45600 2.47646 2.48601 2.50713 2.54564 2.56013 2.57230 2.58473 2.59854 2.61893 2.65450 2.67715 2.68818 2.69909 2.70286 2.71959 2.72097 2.72931 2.73259 2.75442 2.76227 2.76955 2.77201 2.78899 2.80184 2.80833 2.83237 2.83603 2.85602 2.85884 2.87370 2.89976 2.91406 2.91911 3.07502 3.07756 3.07817 3.08752 3.08848 3.09177 3.09531 3.09726 3.10406 3.10483 3.11521 3.11749 3.11992 3.12472 3.13096 3.14052 3.14529 3.14827 3.15473 3.15688 3.16064 3.16461 3.17379 3.17604 3.18102 3.18423 3.19225 3.20179 3.22299 3.24917 3.29258 3.29437 3.30312 3.30734 3.31429 3.32081 3.32755 3.32867 3.33076 3.34272 3.34454 3.36199 3.37232 3.38165 3.39770 3.69347 3.69929 3.70398 3.70647 3.71540 3.72395 3.73409 3.74636 3.75033 3.75988 3.76583 3.77919 3.78461 3.80976 3.86237 3.89624 3.90384 3.91676 3.92335 3.92513 3.92693 3.93357 3.93877 3.94654 3.94878 3.95679 3.95791 3.99067 4.00453 4.01669 4.99694 5.00261 5.01386 5.02044 5.02548 5.02854 5.02987 5.03808 5.04718 5.04929 5.05594 5.08172 5.09535 5.11736 5.19390 5.37450 5.38338 5.38579 5.40401 5.40780 5.41695 5.42458 5.43518 5.46127 5.47219 5.47989 5.50860 5.51163 5.53131 5.59812 5.64106 5.64804 5.65735 5.66266 5.66872 5.67649 5.68102 5.70180 5.70611 5.72764 5.75196 5.75298 5.76390 5.80236 5.81746 49.88295 49.88821 49.89033 49.89992 49.90170 49.91672 49.92370 49.92879 49.93350 49.95146 49.95693 49.96559 49.97400 49.98129 49.99974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.751117 0.421738 0.359615 -0.748461 0.419112 -0.695915 0.307850 0.321923 0.395809 -0.772642 0.348579 -0.779682 0.411610 -0.736696 0.414787 0.316509 -0.840962 0.429604 0.409964 -0.869575 0.462836 0.389386 -0.845031 0.442006 0.448861 -0.859909 0.448796 0.404687 -0.733279 0.367749 0.369279 -0.742929 0.339608 0.400153 -0.782144 0.375897 0.420419 -0.715957 0.303772 0.402703 -0.726842 0.409705 0.395391 0.316622 0.346172 -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 -0.009554 -0.007426 0.007745 -0.002326 -0.008457 -0.005399 -0.001395 -0.017353 0.045836 -0.006426 0.003750 -0.003168 0.014171 -0.009482 -0.000515 -0.00000 2.61926645e+00 9.72534779e-01 4.18856695e-01 1.70372007e+02 1.61079555e-01 1.70394163e+02 4.40820295e-01 -9.31278671e-01 1.65504710e+02 -9.3078 -5.7555 -0.0008 0.0010 0.0012 11.6186 25.3651 36.3272 38.7977 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 24.4118 36.2532 38.6811 39.8815 45.4047 48.4873 52.8865 56.4340 60.9720 64.1237 67.3398 70.2984 74.4854 75.5116 91.0149 106.0179 109.4766 138.9789 143.5274 149.5021 151.6459 161.7930 179.0617 192.1967 195.2330 197.0883 198.9293 201.6500 206.5386 214.8660 221.5878 224.3470 232.8918 234.8186 236.0570 237.7532 246.4086 247.4752 251.4335 260.5361 266.6664 272.7158 277.2177 285.9686 289.5810 350.1963 387.9312 407.4679 412.7922 419.0545 423.3606 444.2177 461.0444 463.1763 473.3696 515.0912 538.5914 542.4832 553.9232 563.6827 574.1074 587.9397 604.9829 622.9083 640.8237 661.9069 665.2942 672.7558 680.8841 693.5058 720.3315 734.3567 746.0142 751.9305 764.4778 776.8240 786.4037 794.1737 823.8393 844.3904 847.9452 867.7348 877.9659 945.2023 1598.6843 1601.0615 1603.1621 1611.3031 1611.6458 1620.2483 1622.3433 1623.7723 1626.2588 1632.4936 1636.7192 1646.1568 1652.3232 1660.2928 1665.2217 3262.6060 3280.9660 3340.7833 3360.7577 3377.1017 3402.2175 3410.9789 3417.7758 3433.6052 3439.2214 3448.7253 3455.6037 3467.5469 3479.5296 3479.7101 3490.4322 3512.9555 3542.2450 3552.8954 3590.1223 3601.9512 3605.4471 3805.7178 3818.1849 3828.8727 3829.8060 3830.0802 3832.0841 3835.2783 3835.6838 5.8609 5.3725 5.3155 6.0344 6.2828 5.4315 6.1581 5.9525 6.2414 6.8314 6.9564 6.8121 6.0891 6.9298 7.1120 5.8706 6.8043 6.2281 6.2559 5.2022 5.5846 2.9190 2.9274 3.4645 2.9608 4.1920 3.6525 5.2206 4.8531 3.5125 1.9333 3.1648 5.5218 2.6544 2.5130 1.5772 1.5368 1.7682 3.3894 3.5337 2.6574 1.9275 3.6989 4.8770 5.3461 1.0831 1.0724 1.0636 1.0696 1.0632 1.0628 1.0691 1.0371 1.0588 1.0544 1.0325 1.0360 1.0376 1.0426 1.0400 1.0473 1.0484 1.0339 1.0366 1.0565 1.0476 1.0492 1.0488 1.0396 1.0441 1.0456 1.0384 1.0489 1.0525 1.0346 1.0497 1.0467 1.0404 1.0323 1.0341 1.0336 1.0296 1.0314 1.0300 1.0742 1.0774 1.0729 1.0744 1.0748 1.0736 1.0743 1.0740 1.0704 1.0707 1.0664 1.0675 1.0722 1.0672 1.0694 1.0670 1.0662 1.0605 1.0592 1.0522 1.0662 1.0690 1.0795 1.0658 1.0638 1.0677 1.0717 1.0662 1.0628 1.0664 1.0698 1.0646 1.0551 1.0644 1.0794 1.0695 1.0704 1.0655 1.0670 1.0670 1.0674 1.0668 1.0671 1.0673 1.0671 0.0021 0.0042 0.0047 0.0057 0.0076 0.0075 0.0101 0.0112 0.0137 0.0165 0.0186 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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/CONF520/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/ CONF520 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 1453.4740333443 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) -0.0500819958 PCM SMD-Coulomb. 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4.923687 3.782811 1.882533 2.644836 2.165787 3.014642 3.287181 2.144045 5.044187 4.684317 4.399591 0.976614 0.000000 5.346612 6.480771 2.527366 5.169027 5.100983 3.037112 2.761140 5.445975 2.367782 6.759802 7.686537 1.831955 2.410039 6.642833 6.612608 7.266612 3.928791 3.812133 3.428528 4.278739 5.097068 3.750836 3.274772 3.910761 3.285372 3.097822 3.744484 2.203584 6.146082 5.938431 5.353625 0.977845 1.552071 0.000000 7.269097 6.700434 3.215296 6.708487 6.852101 4.032798 4.434241 7.337911 3.452292 6.890853 7.826888 2.720821 1.740098 5.456336 5.895098 5.680865 3.778553 3.107962 3.534710 2.820004 3.733434 3.109263 5.350758 5.702593 4.679757 4.153773 5.053324 4.121411 6.490336 6.842381 5.522216 4.500397 4.673845 3.779765 0.000000 6.798713 5.854905 3.644393 6.551768 6.578369 3.544288 3.932606 7.259216 3.181112 5.988038 6.914873 2.991384 2.134319 4.481660 4.929774 4.729165 3.193967 2.378163 3.192442 1.867077 2.760904 2.296085 4.833201 5.067851 4.118357 4.227315 5.027917 4.192313 5.799256 6.214272 4.857683 4.519130 4.484296 3.871581 0.975428 0.000000 6.931594 6.648004 3.698976 6.051835 6.305592 4.606927 4.834384 6.675108 4.025997 6.974901 7.902090 3.148768 2.229618 5.799471 6.132708 5.952475 3.479134 3.027958 3.058070 3.279408 4.144708 3.658705 5.326837 5.810489 4.586743 3.483415 4.381166 3.637635 6.189218 6.521239 5.210100 4.389092 4.625814 3.814718 0.982399 1.559978 0.000000 6.668080 6.986286 4.909085 5.126111 5.625794 5.929466 5.917035 5.688637 5.363003 7.531838 8.410380 4.357183 3.629185 6.832383 6.987496 6.883067 3.672264 3.692143 2.961960 4.612630 5.358419 5.041250 5.736480 6.414952 4.959326 2.750603 3.528204 3.319106 6.089825 6.346248 5.162403 4.678323 5.018709 4.412673 2.778310 3.210203 1.797388 0.000000 6.720947 6.750351 5.733699 5.180857 5.684497 6.395739 6.365212 5.833772 5.939283 7.331729 8.160195 5.128419 4.350641 6.624981 6.769612 6.551215 3.622343 3.702736 3.059432 4.703012 5.315916 5.283362 6.020212 6.649762 5.156927 3.185104 3.787424 3.899430 5.798913 6.163053 4.913177 5.362140 5.577056 5.158096 3.234497 3.478981 2.292480 0.965102 0.000000 5.788034 6.491109 4.826229 4.201779 4.696970 5.606553 5.446702 4.747085 5.078446 7.094355 7.971814 4.175530 3.614613 6.734187 6.762859 6.872482 3.153383 3.368194 2.294363 4.560585 5.292272 4.877560 4.992452 5.749048 4.263433 1.774911 2.556951 2.420246 5.496382 5.634252 4.590526 3.939231 4.262808 3.839289 3.135831 3.426760 2.226937 0.981322 1.544871 0.000000 4.567998 3.196632 6.659444 6.665220 5.902082 3.383298 2.838418 7.278759 4.262435 2.761419 3.379554 5.859589 6.054064 3.779006 3.252040 4.673836 4.327084 4.150461 4.996385 4.090034 3.787238 3.563308 2.766410 1.789616 3.074699 6.284065 6.329833 5.844344 4.332199 4.284616 4.212280 5.199815 4.263065 5.298119 6.483084 5.695926 6.781153 7.653910 7.801758 7.125402 0.000000 4.415497 2.309426 7.167634 6.519122 5.757402 3.971228 3.472470 7.215582 4.811381 1.783338 2.421096 6.315076 6.371455 3.188257 2.490046 4.001827 4.050074 3.933742 4.844201 4.000666 3.523396 3.701335 3.035782 2.158651 3.102139 6.304302 6.290654 6.010523 3.655473 3.751614 3.643112 5.648804 4.711107 5.769639 6.549999 5.698087 6.780480 7.561530 7.587677 7.060414 0.982476 0.000000 0.985787 3.590133 6.914404 3.167667 2.272432 5.051929 4.144917 3.639941 5.336546 4.203448 4.803930 6.023880 6.201455 5.962683 5.278476 6.522920 3.404548 4.065987 3.540010 5.360673 5.468840 5.116166 1.775519 2.292411 2.087343 4.014328 3.531191 3.768461 2.969756 2.182118 2.920308 3.848410 3.072471 4.557772 6.634835 6.149257 6.398339 6.355719 6.501445 5.495308 3.788376 3.776983 0.000000 5.254852 3.663938 6.097838 7.088563 6.411717 2.714789 2.413837 7.728317 3.656945 3.155664 3.850939 5.343807 5.507006 3.374878 3.092756 4.325108 4.320655 3.930003 4.983621 3.487339 3.207703 2.878077 3.098651 2.215335 3.269182 6.327535 6.518919 5.864728 4.809676 4.887612 4.530517 5.157143 4.296250 5.075037 5.925319 5.126476 6.340809 7.407336 7.588004 6.975957 0.965877 1.544730 4.420263 0.000000 0.964931 4.331056 8.371159 3.396508 2.431727 6.546877 5.614796 3.633832 6.853077 4.993736 5.351531 7.507268 7.712977 7.163736 6.369863 7.667570 4.761955 5.513863 4.868525 6.862646 6.890570 6.648977 3.286160 3.646694 3.637309 5.110430 4.408885 4.962959 3.581949 2.612558 3.883242 5.120402 4.438278 5.934314 8.133786 7.664743 7.826613 7.577321 7.660270 6.676829 4.864769 4.782068 1.563236 5.645498 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:1.8595,3.0797,.8428;3.4084,.155,-.9707;-3.842,-2.047,1.9003;-.3845,4.1571,-.3765;.4174,3.8427,.0959;-.4364,-2.3481,1.9628;-.0392,-1.4835,2.136;-.7336,4.8731,.1685;-1.3979,-2.161,1.9035;3.8152,-.6999,-.6794;4.7636,-.6212,-.8394;-3.0687,-1.6241,1.5083;-3.1244,-1.7727,.5316;2.43,-2.9088,-1.5887;2.9579,-2.1218,-1.3296;2.4962,-2.9527,-2.5505;.0359,.3399,-1.1186;-.147,-.625,-1.0639;-.805,.818,-.9681;-.1659,-2.3876,-.8147;.7466,-2.6156,-1.1028;-.1692,-2.446,.1653;.8201,.6524,1.5598;1.541,.0047,1.7308;.5852,.51,.6159;-2.114,1.9968,-.3808;-1.5389,2.7944,-.3782;-2.1121,1.656,.5423;2.4986,1.5457,-1.4544;2.4748,2.1678,-.7029;1.6086,1.1349,-1.4321;-1.9449,.8684,2.1441;-.9836,.7031,2.0965;-2.3621,.0004,1.9749;-2.934,-1.9953,-1.1837;-1.9707,-2.1428,-1.2255;-3.0861,-1.1183,-1.5995;-3.4464,.5091,-2.2721;-2.9781,.6021,-3.1108;-2.9767,1.1054,-1.6502;2.7736,-1.2904,1.8089;3.201,-1.126,.9397;1.5382,2.2495,1.2662;2.2517,-2.093,1.6813;2.372,3.5487,1.5125; 0.2973261 0.2590270 0.1997615 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= 1.15D-04 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22617660964 -1147.22617661 1 1.143299140441e+03 -5.617392239003e+03 1.873428830415e+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. PT291.300S Thu Jul 18 17:41:05 2024 -19.13058 -19.13013 -19.12838 -19.12437 -19.12427 -19.12415 -19.12341 -19.12209 -19.12102 -19.11830 -19.11643 -19.11602 -19.11524 -19.11505 -19.11462 -1.03043 -1.02441 -1.02328 -1.01734 -1.01550 -1.01479 -1.01163 -1.01080 -1.00827 -1.00535 -0.99896 -0.99810 -0.99619 -0.99162 -0.98767 -0.54675 -0.54367 -0.54150 -0.53797 -0.53640 -0.53461 -0.53390 -0.53316 -0.53221 -0.52953 -0.52656 -0.52534 -0.52201 -0.51994 -0.51622 -0.44304 -0.43551 -0.42970 -0.42757 -0.42165 -0.41098 -0.40476 -0.40255 -0.39550 -0.39346 -0.38709 -0.38508 -0.37714 -0.37268 -0.36862 -0.33092 -0.32991 -0.32909 -0.32685 -0.32592 -0.32483 -0.32375 -0.32238 -0.32146 -0.31998 -0.31885 -0.31858 -0.31682 -0.31518 -0.31302 -0.00288 0.02547 0.02858 0.03936 0.05954 0.06100 0.06663 0.07512 0.07927 0.09346 0.09732 0.10401 0.11095 0.11645 0.11937 0.12331 0.12438 0.12949 0.14051 0.14311 0.14444 0.14945 0.15415 0.15630 0.16033 0.16371 0.16931 0.17193 0.17562 0.18053 0.18619 0.18852 0.19179 0.19616 0.19852 0.20509 0.20772 0.21262 0.21710 0.22008 0.22388 0.22753 0.23470 0.23612 0.23898 0.24248 0.24411 0.24789 0.25020 0.25244 0.26101 0.26641 0.26910 0.27175 0.27561 0.27658 0.28072 0.28294 0.28475 0.28599 0.28972 0.29150 0.29301 0.29856 0.29970 0.30283 0.30490 0.30637 0.31492 0.32316 0.33269 0.33876 0.34071 0.36172 0.37105 0.38775 0.39497 0.40246 0.41456 0.43270 0.44867 0.45604 0.46546 0.48001 0.48390 0.48855 0.50501 0.50858 0.51711 0.51885 0.53316 0.53903 0.54504 0.54666 0.55250 0.56392 0.56703 0.57921 0.58232 0.58494 0.59178 0.59966 0.60293 0.60974 0.61706 0.62308 0.62740 0.63901 0.64489 0.65309 0.65639 0.66270 0.66654 0.67599 0.68179 0.69326 0.70579 0.71297 0.72029 0.75842 0.92307 0.93656 0.95761 0.95911 0.96472 0.97764 0.98154 0.98522 0.99164 0.99707 1.00495 1.01260 1.01847 1.02511 1.03078 1.03257 1.04158 1.04972 1.05241 1.05677 1.06420 1.06731 1.06976 1.07454 1.07751 1.08460 1.08614 1.09140 1.09441 1.10044 1.10392 1.10825 1.11810 1.12415 1.12844 1.13187 1.13460 1.15030 1.15299 1.16253 1.17271 1.18669 1.19922 1.21547 1.21835 1.24624 1.25888 1.27421 1.27758 1.28779 1.29136 1.29894 1.30509 1.30751 1.31218 1.31988 1.32797 1.33108 1.33883 1.34424 1.35503 1.35677 1.36484 1.37108 1.37755 1.38499 1.39221 1.39686 1.40572 1.41666 1.41681 1.42645 1.43578 1.44238 1.45339 1.45866 1.47186 1.47606 1.48210 1.49931 1.50560 1.51453 1.52469 1.53219 1.53777 1.54483 1.56461 1.57119 1.59068 1.60027 1.60521 1.61261 1.61615 1.61891 1.62451 1.64063 1.65236 1.65916 1.68214 1.69242 1.69718 1.70184 1.71147 1.72047 1.72392 1.72780 1.73632 1.75192 1.75607 1.77148 1.77410 1.79382 1.80044 1.80723 1.81406 1.81868 1.85004 1.86285 1.87824 1.90056 2.02764 2.03183 2.03371 2.04658 2.05342 2.05978 2.06530 2.10750 2.20335 2.21598 2.23647 2.24396 2.25593 2.27732 2.29685 2.30653 2.31943 2.32483 2.34909 2.36950 2.38527 2.38928 2.40046 2.41444 2.42287 2.44552 2.45600 2.47646 2.48601 2.50713 2.54564 2.56013 2.57230 2.58473 2.59854 2.61893 2.65450 2.67715 2.68818 2.69909 2.70286 2.71959 2.72097 2.72931 2.73259 2.75442 2.76227 2.76955 2.77201 2.78899 2.80184 2.80833 2.83237 2.83603 2.85602 2.85884 2.87370 2.89976 2.91406 2.91911 3.07502 3.07756 3.07817 3.08752 3.08848 3.09177 3.09531 3.09726 3.10407 3.10483 3.11521 3.11749 3.11992 3.12472 3.13096 3.14052 3.14529 3.14827 3.15473 3.15688 3.16064 3.16461 3.17379 3.17604 3.18102 3.18423 3.19225 3.20179 3.22299 3.24917 3.29258 3.29437 3.30312 3.30734 3.31429 3.32081 3.32755 3.32867 3.33076 3.34272 3.34454 3.36199 3.37232 3.38165 3.39770 3.69347 3.69929 3.70398 3.70647 3.71540 3.72395 3.73409 3.74636 3.75033 3.75988 3.76583 3.77919 3.78461 3.80976 3.86237 3.89624 3.90384 3.91676 3.92335 3.92513 3.92693 3.93358 3.93877 3.94654 3.94878 3.95679 3.95791 3.99067 4.00453 4.01669 4.99694 5.00261 5.01386 5.02044 5.02548 5.02854 5.02987 5.03808 5.04718 5.04929 5.05594 5.08172 5.09535 5.11736 5.19390 5.37450 5.38338 5.38579 5.40401 5.40780 5.41695 5.42458 5.43518 5.46127 5.47219 5.47989 5.50860 5.51163 5.53131 5.59812 5.64106 5.64804 5.65735 5.66266 5.66872 5.67649 5.68102 5.70180 5.70611 5.72764 5.75196 5.75298 5.76390 5.80236 5.81746 49.88295 49.88821 49.89033 49.89992 49.90170 49.91672 49.92370 49.92879 49.93350 49.95146 49.95693 49.96559 49.97400 49.98129 49.99974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.751117 0.421738 0.359615 -0.748461 0.419112 -0.695915 0.307850 0.321923 0.395809 -0.772642 0.348579 -0.779682 0.411610 -0.736696 0.414787 0.316509 -0.840962 0.429604 0.409964 -0.869575 0.462836 0.389386 -0.845031 0.442006 0.448861 -0.859909 0.448796 0.404687 -0.733279 0.367749 0.369279 -0.742929 0.339608 0.400153 -0.782144 0.375897 0.420419 -0.715956 0.303772 0.402703 -0.726842 0.409705 0.395391 0.316622 0.346172 -0.00000 6.6575 2.4719 1.0646 7.1810 -102.3459 -106.9979 -107.9973 5.5435 -10.8504 14.2417 3.4345 -1.2176 -2.2169 5.5435 -10.8504 14.2417 150.8999 132.7980 -63.8708 16.1480 -16.1624 27.1367 4.9660 -13.8838 59.3932 74.0714 -2959.3885 -2479.7834 -1331.9626 141.5222 -425.5762 36.8119 261.3813 -1.1655 97.4346 -989.5750 -807.2601 -683.0881 11.5589 -17.9433 3.2364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF520water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2261766 RMSD=1.136e-09 Dipole=0.0737302,1.389757,2.4586502 Quadrupole=10.5536435,-14.9869114,4.4332679,-0.4063676,-0.9440775,4.5086635 PG=C01 [X(H30O15)] 0 1.8886046919 0.2112862262 3.159795846 0 -1.6895000959 1.3568602132 2.8038250892 0 1.3613668512 -0.1270560797 -4.5549163823 0 2.3444504794 -2.4341748022 2.4693860712 0 2.2509956548 -1.4984800008 2.7536663235 0 0.1602248662 2.1079590607 -2.2625332209 0 0.6838986211 2.0511295758 -1.45153115 0 3.2851897467 -2.6314493308 2.5568086919 0 0.5302651074 1.4020097208 -2.8349659121 0 -2.1177501086 2.1925986992 2.4890397801 0 -2.4846152972 2.6242104283 3.2703501294 0 1.0862471647 -0.1126296547 -3.6304599322 0 0.2969239309 -0.7048603579 -3.5565764777 0 -3.6825032534 1.8141277782 0.2456422464 0 -3.1834424891 1.9279195011 1.0841369913 0 -4.4359948143 1.2556878168 0.4731410084 0 -0.6312872861 -0.8583697667 0.4793149315 0 -1.1151032505 -0.4784013621 -0.2881365788 0 0.030334934 -1.4938050352 0.1376857615 0 -1.9878449084 0.5018033845 -1.4909246734 0 -2.6223279063 0.9739468132 -0.905890406 0 -1.3023833334 1.1582152416 -1.7421299071 0 1.27840163 1.1909210143 0.6790646594 0 0.7881712868 2.0409580911 0.7541549716 0 0.5729465496 0.508992399 0.6183331126 0 1.581300949 -2.4606574148 -0.1905334553 0 1.8836558076 -2.4884551832 0.7447146834 0 2.0532655455 -1.7046668306 -0.6076229304 0 -0.9222546851 -0.1586998626 3.1358782729 0 0.0117321926 0.0172727282 3.357232764 0 -0.87480339 -0.4870644241 2.2132644509 0 2.7028779332 -0.2014718842 -1.3372882178 0 2.2674521214 0.4252611683 -0.7278738726 0 2.1863148095 -0.1525075989 -2.1661107114 0 -1.1563038252 -1.5892088434 -3.1905212546 0 -1.5773022722 -0.9659281008 -2.5694405448 0 -0.8858040477 -2.3620764241 -2.6477385453 0 -0.2867396302 -3.7796125119 -1.7191278971 0 -0.9931727606 -4.0809969438 -1.1347121425 0 0.3821097774 -3.3773511604 -1.1243011438 0 -0.3202219202 3.4449838407 0.8080104049 0 -0.9932722672 3.0655090077 1.4148563591 0 1.8000986721 0.6816598195 2.2980006664 0 -0.7340729171 3.4266899279 -0.0645204892 0 2.502555009 0.7300591819 3.6936798276 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:1.8886,.2113,3.1598;-1.6895,1.3569,2.8038;1.3614,-.1271,-4.5549;2.3445,-2.4342,2.4694;2.251,-1.4985,2.7537;.1602,2.108,-2.2625;.6839,2.0511,-1.4515;3.2852,-2.6314,2.5568;.5303,1.402,-2.835;-2.1178,2.1926,2.489;-2.4846,2.6242,3.2704;1.0862,-.1126,-3.6305;.2969,-.7049,-3.5566;-3.6825,1.8141,.2456;-3.1834,1.9279,1.0841;-4.436,1.2557,.4731;-.6313,-.8584,.4793;-1.1151,-.4784,-.2881;.0303,-1.4938,.1377;-1.9878,.5018,-1.4909;-2.6223,.9739,-.9059;-1.3024,1.1582,-1.7421;1.2784,1.1909,.6791;.7882,2.041,.7542;.5729,.509,.6183;1.5813,-2.4607,-.1905;1.8837,-2.4885,.7447;2.0533,-1.7047,-.6076;-.9223,-.1587,3.1359;.0117,.0173,3.3572;-.8748,-.4871,2.2133;2.7029,-.2015,-1.3373;2.2675,.4253,-.7279;2.1863,-.1525,-2.1661;-1.1563,-1.5892,-3.1905;-1.5773,-.9659,-2.5694;-.8858,-2.3621,-2.6477;-.2867,-3.7796,-1.7191;-.9932,-4.081,-1.1347;.3821,-3.3774,-1.1243;-.3202,3.445,.808;-.9933,3.0655,1.4149;1.8001,.6817,2.298;-.7341,3.4267,-.0645;2.5026,.7301,3.6937; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF520/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/ CONF520 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 1453.4740333443 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) -0.0500819958 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.773843 0.000000 7.740106 8.103140 0.000000 2.771809 5.545859 7.458557 0.000000 1.794316 4.866517 7.489167 0.982382 0.000000 5.998860 5.445514 3.419511 6.913240 6.522268 0.000000 5.108882 4.921696 3.851552 6.184576 5.721819 0.967051 0.000000 3.224157 6.380844 7.781370 0.965169 1.546587 7.446708 6.690295 0.000000 6.260997 6.060145 2.446835 6.792918 6.527370 0.981312 1.535855 7.275276 0.000000 4.519557 0.990428 8.191604 6.427959 5.725385 5.270083 4.837081 7.243465 5.998504 0.000000 4.995946 1.567173 9.143076 7.039082 6.299964 6.154226 5.715248 7.837203 6.917959 0.965052 0.000000 6.845164 7.159902 0.964634 6.646862 6.635834 2.767626 3.097010 7.032929 1.798905 7.282029 8.237872 0.000000 6.962933 6.975047 1.569579 6.595083 6.653375 3.099224 3.489476 7.072125 2.239212 7.125686 8.088671 0.989559 0.000000 6.488346 3.274974 7.228706 7.701771 7.243615 4.598243 4.690632 8.582155 5.235208 2.761254 3.352615 6.440306 6.052934 0.000000 5.742896 2.348468 7.528422 7.176655 6.637820 4.734208 4.626135 8.049833 5.424719 1.783117 2.398480 6.679934 6.370298 0.982387 0.000000 6.950500 3.603548 7.797611 7.973363 7.583012 5.416227 5.527242 8.892030 5.968980 3.211839 3.674931 7.014769 6.517890 0.965070 1.547288 0.000000 3.831318 3.380888 5.463422 3.911337 3.726925 4.116228 3.731363 4.774786 4.176479 3.944233 4.832501 4.516227 4.144100 4.062852 3.826580 4.352594 0.000000 4.624518 3.641201 4.945883 4.837096 4.650134 3.494848 3.314879 5.664972 3.567846 3.981488 4.915749 4.018813 3.567605 3.483124 3.457100 3.822948 0.983583 0.000000 3.936198 4.265258 5.065586 3.417053 3.431430 4.330199 3.939456 4.211944 4.179992 4.871623 5.752966 4.149882 3.786961 4.973856 4.788772 5.255506 0.978893 1.588835 0.000000 6.061391 4.389192 4.582655 6.562988 6.323405 2.790935 3.088718 7.348899 2.992941 4.326174 5.236519 3.795416 3.308039 2.758573 3.177138 3.227899 2.751756 1.780219 3.272289 0.000000 6.120455 3.844318 5.513386 6.904830 6.576818 3.296826 3.519827 7.738729 3.720674 3.642151 4.492585 4.728367 4.285623 1.776486 2.277086 2.295755 3.039806 2.182352 3.770341 0.983744 0.000000 5.925197 4.566730 4.081575 6.628841 6.316385 1.819905 2.197057 7.340862 2.147633 4.431430 5.354603 3.299453 3.053040 3.169610 3.481180 3.838808 3.074378 2.197199 3.513269 0.981753 1.573374 0.000000 2.736066 3.653845 5.398009 4.181271 3.533099 3.277846 2.373359 4.707827 3.598983 3.976583 4.788463 4.506459 4.743199 5.018647 4.540408 5.718472 2.808274 3.074245 3.009737 3.981470 4.216023 3.538885 0.000000 3.216483 3.287551 5.763252 5.038932 4.320361 3.082079 2.208173 5.596075 3.654663 3.387802 4.169239 4.894041 5.134515 4.505216 3.986901 5.290324 3.239831 3.325056 3.667274 3.887884 3.940275 3.373587 0.984138 0.000000 2.877259 3.257901 5.271496 3.902160 3.377194 3.320606 2.583570 4.579992 3.567152 3.684280 4.566840 4.324596 4.356546 4.466669 4.042374 5.066372 1.827344 2.155492 2.129941 3.317631 3.570605 3.083851 0.983047 1.552961 0.000000 4.296327 5.851304 4.953979 2.767358 3.169004 5.213914 4.769871 3.237328 4.797697 6.520421 7.373281 4.194211 4.007829 6.794974 6.602058 7.103487 2.812751 3.348053 1.856886 4.817260 5.475284 4.880505 3.765896 4.667551 3.238806 0.000000 3.622326 5.638602 5.825382 1.785993 2.269554 5.756803 5.183700 2.295306 5.457243 6.400483 7.183312 5.042079 4.919353 7.052902 6.730160 7.350534 3.008746 3.754951 2.189203 5.378499 5.917484 5.443661 3.729404 4.660017 3.273931 0.983301 0.000000 4.229827 5.917704 4.306821 3.175682 3.373407 4.567105 4.085750 3.519970 4.114854 6.494257 7.373616 3.550669 3.575007 6.782995 6.594001 7.214031 3.017363 3.412383 2.166148 4.688209 5.396768 4.554512 3.261964 4.181460 2.931655 0.983990 1.572230 0.000000 2.835206 1.730852 8.022733 4.036504 3.465633 5.954188 5.339232 4.914509 6.340080 2.715919 3.194314 7.058295 6.824488 4.456959 3.698188 4.630014 2.762522 3.444311 3.417469 4.793647 4.528690 5.066925 3.563748 3.665605 3.003244 4.757291 4.361027 5.025688 0.000000 1.897175 2.234938 8.027730 3.498491 2.770577 5.997899 5.264275 4.286249 6.366294 3.165517 3.610460 7.071019 6.957267 5.153451 4.361958 5.443706 3.076140 3.847619 3.556569 5.266660 5.101737 5.388149 3.186610 3.387355 2.838718 4.603295 4.075294 4.780483 0.975856 0.000000 3.003338 2.100607 7.137110 3.770999 3.329507 5.276191 4.722574 4.692755 5.570229 2.966743 3.659092 6.175357 5.891642 4.129189 3.526598 4.329815 1.789902 2.512932 2.478070 3.992210 3.862321 4.305219 3.131405 3.359372 2.373166 3.963050 3.710970 4.244237 0.980455 1.532633 0.000000 4.588810 6.234597 3.486878 4.427663 4.315361 3.557335 3.027134 4.626864 3.087789 6.603848 7.491655 2.807138 3.311685 6.880509 6.711660 7.507628 3.853339 3.969180 3.314839 4.745638 5.470423 4.249090 2.834355 3.615070 2.977553 2.770722 3.199399 1.792764 5.757832 5.415592 5.048543 0.000000 3.911942 5.385002 3.971435 4.290079 3.977710 3.102750 2.382177 4.600914 2.900292 5.718567 6.588119 3.179556 3.627908 6.186974 5.937476 6.860630 3.392301 3.528690 3.071922 4.323848 4.923687 3.782811 1.882533 2.644836 2.165787 3.014642 3.287181 2.144045 5.044187 4.684317 4.399591 0.976614 0.000000 5.346612 6.480771 2.527366 5.169027 5.100983 3.037112 2.761140 5.445975 2.367782 6.759802 7.686537 1.831955 2.410039 6.642833 6.612608 7.266612 3.928791 3.812133 3.428528 4.278739 5.097068 3.750836 3.274772 3.910761 3.285372 3.097822 3.744484 2.203584 6.146082 5.938431 5.353625 0.977845 1.552071 0.000000 7.269097 6.700434 3.215296 6.708487 6.852101 4.032798 4.434241 7.337911 3.452292 6.890853 7.826888 2.720821 1.740098 5.456336 5.895098 5.680865 3.778553 3.107962 3.534710 2.820004 3.733434 3.109263 5.350758 5.702593 4.679757 4.153773 5.053324 4.121411 6.490336 6.842381 5.522216 4.500397 4.673845 3.779765 0.000000 6.798713 5.854905 3.644393 6.551768 6.578369 3.544288 3.932606 7.259216 3.181112 5.988038 6.914873 2.991384 2.134319 4.481660 4.929774 4.729165 3.193967 2.378163 3.192442 1.867077 2.760904 2.296085 4.833201 5.067851 4.118357 4.227315 5.027917 4.192313 5.799256 6.214272 4.857683 4.519130 4.484296 3.871581 0.975428 0.000000 6.931594 6.648004 3.698976 6.051835 6.305592 4.606927 4.834384 6.675108 4.025997 6.974901 7.902090 3.148768 2.229618 5.799471 6.132708 5.952475 3.479134 3.027958 3.058070 3.279408 4.144708 3.658705 5.326837 5.810489 4.586743 3.483415 4.381166 3.637635 6.189218 6.521239 5.210100 4.389092 4.625814 3.814718 0.982399 1.559978 0.000000 6.668080 6.986286 4.909085 5.126111 5.625794 5.929466 5.917035 5.688637 5.363003 7.531838 8.410380 4.357183 3.629185 6.832383 6.987496 6.883067 3.672264 3.692143 2.961960 4.612630 5.358419 5.041250 5.736480 6.414952 4.959326 2.750603 3.528204 3.319106 6.089825 6.346248 5.162403 4.678323 5.018709 4.412673 2.778310 3.210203 1.797388 0.000000 6.720947 6.750351 5.733699 5.180857 5.684497 6.395739 6.365212 5.833772 5.939283 7.331729 8.160195 5.128419 4.350641 6.624981 6.769612 6.551215 3.622343 3.702736 3.059432 4.703012 5.315916 5.283362 6.020212 6.649762 5.156927 3.185104 3.787424 3.899430 5.798913 6.163053 4.913177 5.362140 5.577056 5.158096 3.234497 3.478981 2.292480 0.965102 0.000000 5.788034 6.491109 4.826229 4.201779 4.696970 5.606553 5.446702 4.747085 5.078446 7.094355 7.971814 4.175530 3.614613 6.734187 6.762859 6.872482 3.153383 3.368194 2.294363 4.560585 5.292272 4.877560 4.992452 5.749048 4.263433 1.774911 2.556951 2.420246 5.496382 5.634252 4.590526 3.939231 4.262808 3.839289 3.135831 3.426760 2.226937 0.981322 1.544871 0.000000 4.567998 3.196632 6.659444 6.665220 5.902082 3.383298 2.838418 7.278759 4.262435 2.761419 3.379554 5.859589 6.054064 3.779006 3.252040 4.673836 4.327084 4.150461 4.996385 4.090034 3.787238 3.563308 2.766410 1.789616 3.074699 6.284065 6.329833 5.844344 4.332199 4.284616 4.212280 5.199815 4.263065 5.298119 6.483084 5.695926 6.781153 7.653910 7.801758 7.125402 0.000000 4.415497 2.309426 7.167634 6.519122 5.757402 3.971228 3.472470 7.215582 4.811381 1.783338 2.421096 6.315076 6.371455 3.188257 2.490046 4.001827 4.050074 3.933742 4.844201 4.000666 3.523396 3.701335 3.035782 2.158651 3.102139 6.304302 6.290654 6.010523 3.655473 3.751614 3.643112 5.648804 4.711107 5.769639 6.549999 5.698087 6.780480 7.561530 7.587677 7.060414 0.982476 0.000000 0.985787 3.590133 6.914404 3.167667 2.272432 5.051929 4.144917 3.639941 5.336546 4.203448 4.803930 6.023880 6.201455 5.962683 5.278476 6.522920 3.404548 4.065987 3.540010 5.360673 5.468840 5.116166 1.775519 2.292411 2.087343 4.014328 3.531191 3.768461 2.969756 2.182118 2.920308 3.848410 3.072471 4.557772 6.634835 6.149257 6.398339 6.355719 6.501445 5.495308 3.788376 3.776983 0.000000 5.254852 3.663938 6.097838 7.088563 6.411717 2.714789 2.413837 7.728317 3.656945 3.155664 3.850939 5.343807 5.507006 3.374878 3.092756 4.325108 4.320655 3.930003 4.983621 3.487339 3.207703 2.878077 3.098651 2.215335 3.269182 6.327535 6.518919 5.864728 4.809676 4.887612 4.530517 5.157143 4.296250 5.075037 5.925319 5.126476 6.340809 7.407336 7.588004 6.975957 0.965877 1.544730 4.420263 0.000000 0.964931 4.331056 8.371159 3.396508 2.431727 6.546877 5.614796 3.633832 6.853077 4.993736 5.351531 7.507268 7.712977 7.163736 6.369863 7.667570 4.761955 5.513863 4.868525 6.862646 6.890570 6.648977 3.286160 3.646694 3.637309 5.110430 4.408885 4.962959 3.581949 2.612558 3.883242 5.120402 4.438278 5.934314 8.133786 7.664743 7.826613 7.577321 7.660270 6.676829 4.864769 4.782068 1.563236 5.645498 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:1.8595,3.0797,.8428;3.4084,.155,-.9707;-3.842,-2.047,1.9003;-.3845,4.1571,-.3765;.4174,3.8427,.0959;-.4364,-2.3481,1.9628;-.0392,-1.4835,2.136;-.7336,4.8731,.1685;-1.3979,-2.161,1.9035;3.8152,-.6999,-.6794;4.7636,-.6212,-.8394;-3.0687,-1.6241,1.5083;-3.1244,-1.7727,.5316;2.43,-2.9088,-1.5887;2.9579,-2.1218,-1.3296;2.4962,-2.9527,-2.5505;.0359,.3399,-1.1186;-.147,-.625,-1.0639;-.805,.818,-.9681;-.1659,-2.3876,-.8147;.7466,-2.6156,-1.1028;-.1692,-2.446,.1653;.8201,.6524,1.5598;1.541,.0047,1.7308;.5852,.51,.6159;-2.114,1.9968,-.3808;-1.5389,2.7944,-.3782;-2.1121,1.656,.5423;2.4986,1.5457,-1.4544;2.4748,2.1678,-.7029;1.6086,1.1349,-1.4321;-1.9449,.8684,2.1441;-.9836,.7031,2.0965;-2.3621,.0004,1.9749;-2.934,-1.9953,-1.1837;-1.9707,-2.1428,-1.2255;-3.0861,-1.1183,-1.5995;-3.4464,.5091,-2.2721;-2.9781,.6021,-3.1108;-2.9767,1.1054,-1.6502;2.7736,-1.2904,1.8089;3.201,-1.126,.9397;1.5382,2.2495,1.2662;2.2517,-2.093,1.6813;2.372,3.5487,1.5125; 0.2973261 0.2590270 0.1997615 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= 1.15D-04 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= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22617660964 -1147.22617661 1 1.143299140441e+03 -5.617392239003e+03 1.873428830415e+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. PT18712.600S Thu Jul 18 18:02:18 2024 -19.13058 -19.13013 -19.12838 -19.12437 -19.12427 -19.12415 -19.12341 -19.12209 -19.12102 -19.11830 -19.11643 -19.11602 -19.11524 -19.11505 -19.11462 -1.03043 -1.02441 -1.02328 -1.01734 -1.01550 -1.01479 -1.01163 -1.01080 -1.00827 -1.00535 -0.99896 -0.99810 -0.99619 -0.99162 -0.98767 -0.54675 -0.54367 -0.54150 -0.53797 -0.53640 -0.53461 -0.53390 -0.53316 -0.53221 -0.52953 -0.52656 -0.52534 -0.52201 -0.51994 -0.51622 -0.44304 -0.43551 -0.42970 -0.42757 -0.42165 -0.41098 -0.40476 -0.40255 -0.39550 -0.39346 -0.38709 -0.38508 -0.37714 -0.37268 -0.36862 -0.33092 -0.32991 -0.32909 -0.32685 -0.32592 -0.32483 -0.32375 -0.32238 -0.32146 -0.31998 -0.31885 -0.31858 -0.31682 -0.31518 -0.31302 -0.00288 0.02547 0.02858 0.03936 0.05954 0.06100 0.06663 0.07512 0.07927 0.09346 0.09732 0.10401 0.11095 0.11645 0.11937 0.12331 0.12438 0.12949 0.14051 0.14311 0.14444 0.14945 0.15415 0.15630 0.16033 0.16371 0.16931 0.17193 0.17562 0.18053 0.18619 0.18852 0.19179 0.19616 0.19852 0.20509 0.20772 0.21262 0.21710 0.22008 0.22388 0.22753 0.23470 0.23612 0.23898 0.24248 0.24411 0.24789 0.25020 0.25244 0.26101 0.26641 0.26910 0.27175 0.27561 0.27658 0.28072 0.28294 0.28475 0.28599 0.28972 0.29150 0.29301 0.29856 0.29970 0.30283 0.30490 0.30637 0.31492 0.32316 0.33269 0.33876 0.34071 0.36172 0.37105 0.38775 0.39497 0.40246 0.41456 0.43270 0.44867 0.45604 0.46546 0.48001 0.48390 0.48855 0.50501 0.50858 0.51711 0.51885 0.53316 0.53903 0.54504 0.54666 0.55250 0.56392 0.56703 0.57921 0.58232 0.58494 0.59178 0.59966 0.60293 0.60974 0.61706 0.62308 0.62740 0.63901 0.64489 0.65309 0.65639 0.66270 0.66654 0.67599 0.68179 0.69326 0.70579 0.71297 0.72029 0.75842 0.92307 0.93656 0.95761 0.95911 0.96472 0.97764 0.98154 0.98522 0.99164 0.99707 1.00495 1.01260 1.01847 1.02511 1.03078 1.03257 1.04158 1.04972 1.05241 1.05677 1.06420 1.06731 1.06976 1.07454 1.07751 1.08460 1.08614 1.09140 1.09441 1.10044 1.10392 1.10825 1.11810 1.12415 1.12844 1.13187 1.13460 1.15030 1.15299 1.16253 1.17271 1.18669 1.19922 1.21547 1.21835 1.24624 1.25888 1.27421 1.27758 1.28779 1.29136 1.29894 1.30509 1.30751 1.31218 1.31988 1.32797 1.33108 1.33883 1.34424 1.35503 1.35677 1.36484 1.37108 1.37755 1.38499 1.39221 1.39686 1.40572 1.41666 1.41681 1.42645 1.43578 1.44238 1.45339 1.45866 1.47186 1.47606 1.48210 1.49931 1.50560 1.51453 1.52469 1.53219 1.53777 1.54483 1.56461 1.57119 1.59068 1.60027 1.60521 1.61261 1.61615 1.61891 1.62451 1.64063 1.65236 1.65916 1.68214 1.69242 1.69718 1.70184 1.71147 1.72047 1.72392 1.72780 1.73632 1.75192 1.75607 1.77148 1.77410 1.79382 1.80044 1.80723 1.81406 1.81868 1.85004 1.86285 1.87824 1.90056 2.02764 2.03183 2.03371 2.04658 2.05342 2.05978 2.06530 2.10750 2.20335 2.21598 2.23647 2.24396 2.25593 2.27732 2.29685 2.30653 2.31943 2.32483 2.34909 2.36950 2.38527 2.38928 2.40046 2.41444 2.42287 2.44552 2.45600 2.47646 2.48601 2.50713 2.54564 2.56013 2.57230 2.58473 2.59854 2.61893 2.65450 2.67715 2.68818 2.69909 2.70286 2.71959 2.72097 2.72931 2.73259 2.75442 2.76227 2.76955 2.77201 2.78899 2.80184 2.80833 2.83237 2.83603 2.85602 2.85884 2.87370 2.89976 2.91406 2.91911 3.07502 3.07756 3.07817 3.08752 3.08848 3.09177 3.09531 3.09726 3.10407 3.10483 3.11521 3.11749 3.11992 3.12472 3.13096 3.14052 3.14529 3.14827 3.15473 3.15688 3.16064 3.16461 3.17379 3.17604 3.18102 3.18423 3.19225 3.20179 3.22299 3.24917 3.29258 3.29437 3.30312 3.30734 3.31429 3.32081 3.32755 3.32867 3.33076 3.34272 3.34454 3.36199 3.37232 3.38165 3.39770 3.69347 3.69929 3.70398 3.70647 3.71540 3.72395 3.73409 3.74636 3.75033 3.75988 3.76583 3.77919 3.78461 3.80976 3.86237 3.89624 3.90384 3.91676 3.92335 3.92513 3.92693 3.93358 3.93877 3.94654 3.94878 3.95679 3.95791 3.99067 4.00453 4.01669 4.99694 5.00261 5.01386 5.02044 5.02548 5.02854 5.02987 5.03808 5.04718 5.04929 5.05594 5.08172 5.09535 5.11736 5.19390 5.37450 5.38338 5.38579 5.40401 5.40780 5.41695 5.42458 5.43518 5.46127 5.47219 5.47989 5.50860 5.51163 5.53131 5.59812 5.64106 5.64804 5.65735 5.66266 5.66872 5.67649 5.68102 5.70180 5.70611 5.72764 5.75196 5.75298 5.76390 5.80236 5.81746 49.88295 49.88821 49.89033 49.89992 49.90170 49.91672 49.92370 49.92879 49.93350 49.95146 49.95693 49.96559 49.97400 49.98129 49.99974 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 -0.751117 0.421738 0.359615 -0.748461 0.419112 -0.695915 0.307850 0.321923 0.395809 -0.772642 0.348579 -0.779682 0.411610 -0.736696 0.414787 0.316509 -0.840962 0.429604 0.409964 -0.869575 0.462836 0.389386 -0.845031 0.442006 0.448861 -0.859909 0.448796 0.404687 -0.733279 0.367749 0.369279 -0.742929 0.339608 0.400153 -0.782144 0.375897 0.420419 -0.715956 0.303772 0.402703 -0.726842 0.409705 0.395391 0.316622 0.346172 0.00000 6.6575 2.4719 1.0646 7.1810 -102.3459 -106.9979 -107.9973 5.5435 -10.8504 14.2417 3.4345 -1.2176 -2.2169 5.5435 -10.8504 14.2417 150.8999 132.7980 -63.8708 16.1480 -16.1624 27.1367 4.9660 -13.8838 59.3932 74.0714 -2959.3885 -2479.7834 -1331.9626 141.5222 -425.5762 36.8119 261.3813 -1.1655 97.4346 -989.5750 -807.2601 -683.0881 11.5589 -17.9433 3.2364 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF520 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2261766 RMSD=1.136e-09 Dipole=0.0737302,1.389757,2.4586502 Quadrupole=10.5536435,-14.9869114,4.4332679,-0.4063676,-0.9440775,4.5086635 PG=C01 [X(H30O15)] 0 1.8886046919 0.2112862262 3.159795846 0 -1.6895000959 1.3568602132 2.8038250892 0 1.3613668512 -0.1270560797 -4.5549163823 0 2.3444504794 -2.4341748022 2.4693860712 0 2.2509956548 -1.4984800008 2.7536663235 0 0.1602248662 2.1079590607 -2.2625332209 0 0.6838986211 2.0511295758 -1.45153115 0 3.2851897467 -2.6314493308 2.5568086919 0 0.5302651074 1.4020097208 -2.8349659121 0 -2.1177501086 2.1925986992 2.4890397801 0 -2.4846152972 2.6242104283 3.2703501294 0 1.0862471647 -0.1126296547 -3.6304599322 0 0.2969239309 -0.7048603579 -3.5565764777 0 -3.6825032534 1.8141277782 0.2456422464 0 -3.1834424891 1.9279195011 1.0841369913 0 -4.4359948143 1.2556878168 0.4731410084 0 -0.6312872861 -0.8583697667 0.4793149315 0 -1.1151032505 -0.4784013621 -0.2881365788 0 0.030334934 -1.4938050352 0.1376857615 0 -1.9878449084 0.5018033845 -1.4909246734 0 -2.6223279063 0.9739468132 -0.905890406 0 -1.3023833334 1.1582152416 -1.7421299071 0 1.27840163 1.1909210143 0.6790646594 0 0.7881712868 2.0409580911 0.7541549716 0 0.5729465496 0.508992399 0.6183331126 0 1.581300949 -2.4606574148 -0.1905334553 0 1.8836558076 -2.4884551832 0.7447146834 0 2.0532655455 -1.7046668306 -0.6076229304 0 -0.9222546851 -0.1586998626 3.1358782729 0 0.0117321926 0.0172727282 3.357232764 0 -0.87480339 -0.4870644241 2.2132644509 0 2.7028779332 -0.2014718842 -1.3372882178 0 2.2674521214 0.4252611683 -0.7278738726 0 2.1863148095 -0.1525075989 -2.1661107114 0 -1.1563038252 -1.5892088434 -3.1905212546 0 -1.5773022722 -0.9659281008 -2.5694405448 0 -0.8858040477 -2.3620764241 -2.6477385453 0 -0.2867396302 -3.7796125119 -1.7191278971 0 -0.9931727606 -4.0809969438 -1.1347121425 0 0.3821097774 -3.3773511604 -1.1243011438 0 -0.3202219202 3.4449838407 0.8080104049 0 -0.9932722672 3.0655090077 1.4148563591 0 1.8000986721 0.6816598195 2.2980006664 0 -0.7340729171 3.4266899279 -0.0645204892 0 2.502555009 0.7300591819 3.6936798276 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:1.8886,.2113,3.1598;-1.6895,1.3569,2.8038;1.3614,-.1271,-4.5549;2.3445,-2.4342,2.4694;2.251,-1.4985,2.7537;.1602,2.108,-2.2625;.6839,2.0511,-1.4515;3.2852,-2.6314,2.5568;.5303,1.402,-2.835;-2.1178,2.1926,2.489;-2.4846,2.6242,3.2704;1.0862,-.1126,-3.6305;.2969,-.7049,-3.5566;-3.6825,1.8141,.2456;-3.1834,1.9279,1.0841;-4.436,1.2557,.4731;-.6313,-.8584,.4793;-1.1151,-.4784,-.2881;.0303,-1.4938,.1377;-1.9878,.5018,-1.4909;-2.6223,.9739,-.9059;-1.3024,1.1582,-1.7421;1.2784,1.1909,.6791;.7882,2.041,.7542;.5729,.509,.6183;1.5813,-2.4607,-.1905;1.8837,-2.4885,.7447;2.0533,-1.7047,-.6076;-.9223,-.1587,3.1359;.0117,.0173,3.3572;-.8748,-.4871,2.2133;2.7029,-.2015,-1.3373;2.2675,.4253,-.7279;2.1863,-.1525,-2.1661;-1.1563,-1.5892,-3.1905;-1.5773,-.9659,-2.5694;-.8858,-2.3621,-2.6477;-.2867,-3.7796,-1.7191;-.9932,-4.081,-1.1347;.3821,-3.3774,-1.1243;-.3202,3.445,.808;-.9933,3.0655,1.4149;1.8001,.6817,2.298;-.7341,3.4267,-.0645;2.5026,.7301,3.6937; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF520/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/ CONF520 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 1453.4740333443 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) -0.0500819958 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.773843 0.000000 7.740106 8.103140 0.000000 2.771809 5.545859 7.458557 0.000000 1.794316 4.866517 7.489167 0.982382 0.000000 5.998860 5.445514 3.419511 6.913240 6.522268 0.000000 5.108882 4.921696 3.851552 6.184576 5.721819 0.967051 0.000000 3.224157 6.380844 7.781370 0.965169 1.546587 7.446708 6.690295 0.000000 6.260997 6.060145 2.446835 6.792918 6.527370 0.981312 1.535855 7.275276 0.000000 4.519557 0.990428 8.191604 6.427959 5.725385 5.270083 4.837081 7.243465 5.998504 0.000000 4.995946 1.567173 9.143076 7.039082 6.299964 6.154226 5.715248 7.837203 6.917959 0.965052 0.000000 6.845164 7.159902 0.964634 6.646862 6.635834 2.767626 3.097010 7.032929 1.798905 7.282029 8.237872 0.000000 6.962933 6.975047 1.569579 6.595083 6.653375 3.099224 3.489476 7.072125 2.239212 7.125686 8.088671 0.989559 0.000000 6.488346 3.274974 7.228706 7.701771 7.243615 4.598243 4.690632 8.582155 5.235208 2.761254 3.352615 6.440306 6.052934 0.000000 5.742896 2.348468 7.528422 7.176655 6.637820 4.734208 4.626135 8.049833 5.424719 1.783117 2.398480 6.679934 6.370298 0.982387 0.000000 6.950500 3.603548 7.797611 7.973363 7.583012 5.416227 5.527242 8.892030 5.968980 3.211839 3.674931 7.014769 6.517890 0.965070 1.547288 0.000000 3.831318 3.380888 5.463422 3.911337 3.726925 4.116228 3.731363 4.774786 4.176479 3.944233 4.832501 4.516227 4.144100 4.062852 3.826580 4.352594 0.000000 4.624518 3.641201 4.945883 4.837096 4.650134 3.494848 3.314879 5.664972 3.567846 3.981488 4.915749 4.018813 3.567605 3.483124 3.457100 3.822948 0.983583 0.000000 3.936198 4.265258 5.065586 3.417053 3.431430 4.330199 3.939456 4.211944 4.179992 4.871623 5.752966 4.149882 3.786961 4.973856 4.788772 5.255506 0.978893 1.588835 0.000000 6.061391 4.389192 4.582655 6.562988 6.323405 2.790935 3.088718 7.348899 2.992941 4.326174 5.236519 3.795416 3.308039 2.758573 3.177138 3.227899 2.751756 1.780219 3.272289 0.000000 6.120455 3.844318 5.513386 6.904830 6.576818 3.296826 3.519827 7.738729 3.720674 3.642151 4.492585 4.728367 4.285623 1.776486 2.277086 2.295755 3.039806 2.182352 3.770341 0.983744 0.000000 5.925197 4.566730 4.081575 6.628841 6.316385 1.819905 2.197057 7.340862 2.147633 4.431430 5.354603 3.299453 3.053040 3.169610 3.481180 3.838808 3.074378 2.197199 3.513269 0.981753 1.573374 0.000000 2.736066 3.653845 5.398009 4.181271 3.533099 3.277846 2.373359 4.707827 3.598983 3.976583 4.788463 4.506459 4.743199 5.018647 4.540408 5.718472 2.808274 3.074245 3.009737 3.981470 4.216023 3.538885 0.000000 3.216483 3.287551 5.763252 5.038932 4.320361 3.082079 2.208173 5.596075 3.654663 3.387802 4.169239 4.894041 5.134515 4.505216 3.986901 5.290324 3.239831 3.325056 3.667274 3.887884 3.940275 3.373587 0.984138 0.000000 2.877259 3.257901 5.271496 3.902160 3.377194 3.320606 2.583570 4.579992 3.567152 3.684280 4.566840 4.324596 4.356546 4.466669 4.042374 5.066372 1.827344 2.155492 2.129941 3.317631 3.570605 3.083851 0.983047 1.552961 0.000000 4.296327 5.851304 4.953979 2.767358 3.169004 5.213914 4.769871 3.237328 4.797697 6.520421 7.373281 4.194211 4.007829 6.794974 6.602058 7.103487 2.812751 3.348053 1.856886 4.817260 5.475284 4.880505 3.765896 4.667551 3.238806 0.000000 3.622326 5.638602 5.825382 1.785993 2.269554 5.756803 5.183700 2.295306 5.457243 6.400483 7.183312 5.042079 4.919353 7.052902 6.730160 7.350534 3.008746 3.754951 2.189203 5.378499 5.917484 5.443661 3.729404 4.660017 3.273931 0.983301 0.000000 4.229827 5.917704 4.306821 3.175682 3.373407 4.567105 4.085750 3.519970 4.114854 6.494257 7.373616 3.550669 3.575007 6.782995 6.594001 7.214031 3.017363 3.412383 2.166148 4.688209 5.396768 4.554512 3.261964 4.181460 2.931655 0.983990 1.572230 0.000000 2.835206 1.730852 8.022733 4.036504 3.465633 5.954188 5.339232 4.914509 6.340080 2.715919 3.194314 7.058295 6.824488 4.456959 3.698188 4.630014 2.762522 3.444311 3.417469 4.793647 4.528690 5.066925 3.563748 3.665605 3.003244 4.757291 4.361027 5.025688 0.000000 1.897175 2.234938 8.027730 3.498491 2.770577 5.997899 5.264275 4.286249 6.366294 3.165517 3.610460 7.071019 6.957267 5.153451 4.361958 5.443706 3.076140 3.847619 3.556569 5.266660 5.101737 5.388149 3.186610 3.387355 2.838718 4.603295 4.075294 4.780483 0.975856 0.000000 3.003338 2.100607 7.137110 3.770999 3.329507 5.276191 4.722574 4.692755 5.570229 2.966743 3.659092 6.175357 5.891642 4.129189 3.526598 4.329815 1.789902 2.512932 2.478070 3.992210 3.862321 4.305219 3.131405 3.359372 2.373166 3.963050 3.710970 4.244237 0.980455 1.532633 0.000000 4.588810 6.234597 3.486878 4.427663 4.315361 3.557335 3.027134 4.626864 3.087789 6.603848 7.491655 2.807138 3.311685 6.880509 6.711660 7.507628 3.853339 3.969180 3.314839 4.745638 5.470423 4.249090 2.834355 3.615070 2.977553 2.770722 3.199399 1.792764 5.757832 5.415592 5.048543 0.000000 3.911942 5.385002 3.971435 4.290079 3.977710 3.102750 2.382177 4.600914 2.900292 5.718567 6.588119 3.179556 3.627908 6.186974 5.937476 6.860630 3.392301 3.528690 3.071922 4.323848 4.923687 3.782811 1.882533 2.644836 2.165787 3.014642 3.287181 2.144045 5.044187 4.684317 4.399591 0.976614 0.000000 5.346612 6.480771 2.527366 5.169027 5.100983 3.037112 2.761140 5.445975 2.367782 6.759802 7.686537 1.831955 2.410039 6.642833 6.612608 7.266612 3.928791 3.812133 3.428528 4.278739 5.097068 3.750836 3.274772 3.910761 3.285372 3.097822 3.744484 2.203584 6.146082 5.938431 5.353625 0.977845 1.552071 0.000000 7.269097 6.700434 3.215296 6.708487 6.852101 4.032798 4.434241 7.337911 3.452292 6.890853 7.826888 2.720821 1.740098 5.456336 5.895098 5.680865 3.778553 3.107962 3.534710 2.820004 3.733434 3.109263 5.350758 5.702593 4.679757 4.153773 5.053324 4.121411 6.490336 6.842381 5.522216 4.500397 4.673845 3.779765 0.000000 6.798713 5.854905 3.644393 6.551768 6.578369 3.544288 3.932606 7.259216 3.181112 5.988038 6.914873 2.991384 2.134319 4.481660 4.929774 4.729165 3.193967 2.378163 3.192442 1.867077 2.760904 2.296085 4.833201 5.067851 4.118357 4.227315 5.027917 4.192313 5.799256 6.214272 4.857683 4.519130 4.484296 3.871581 0.975428 0.000000 6.931594 6.648004 3.698976 6.051835 6.305592 4.606927 4.834384 6.675108 4.025997 6.974901 7.902090 3.148768 2.229618 5.799471 6.132708 5.952475 3.479134 3.027958 3.058070 3.279408 4.144708 3.658705 5.326837 5.810489 4.586743 3.483415 4.381166 3.637635 6.189218 6.521239 5.210100 4.389092 4.625814 3.814718 0.982399 1.559978 0.000000 6.668080 6.986286 4.909085 5.126111 5.625794 5.929466 5.917035 5.688637 5.363003 7.531838 8.410380 4.357183 3.629185 6.832383 6.987496 6.883067 3.672264 3.692143 2.961960 4.612630 5.358419 5.041250 5.736480 6.414952 4.959326 2.750603 3.528204 3.319106 6.089825 6.346248 5.162403 4.678323 5.018709 4.412673 2.778310 3.210203 1.797388 0.000000 6.720947 6.750351 5.733699 5.180857 5.684497 6.395739 6.365212 5.833772 5.939283 7.331729 8.160195 5.128419 4.350641 6.624981 6.769612 6.551215 3.622343 3.702736 3.059432 4.703012 5.315916 5.283362 6.020212 6.649762 5.156927 3.185104 3.787424 3.899430 5.798913 6.163053 4.913177 5.362140 5.577056 5.158096 3.234497 3.478981 2.292480 0.965102 0.000000 5.788034 6.491109 4.826229 4.201779 4.696970 5.606553 5.446702 4.747085 5.078446 7.094355 7.971814 4.175530 3.614613 6.734187 6.762859 6.872482 3.153383 3.368194 2.294363 4.560585 5.292272 4.877560 4.992452 5.749048 4.263433 1.774911 2.556951 2.420246 5.496382 5.634252 4.590526 3.939231 4.262808 3.839289 3.135831 3.426760 2.226937 0.981322 1.544871 0.000000 4.567998 3.196632 6.659444 6.665220 5.902082 3.383298 2.838418 7.278759 4.262435 2.761419 3.379554 5.859589 6.054064 3.779006 3.252040 4.673836 4.327084 4.150461 4.996385 4.090034 3.787238 3.563308 2.766410 1.789616 3.074699 6.284065 6.329833 5.844344 4.332199 4.284616 4.212280 5.199815 4.263065 5.298119 6.483084 5.695926 6.781153 7.653910 7.801758 7.125402 0.000000 4.415497 2.309426 7.167634 6.519122 5.757402 3.971228 3.472470 7.215582 4.811381 1.783338 2.421096 6.315076 6.371455 3.188257 2.490046 4.001827 4.050074 3.933742 4.844201 4.000666 3.523396 3.701335 3.035782 2.158651 3.102139 6.304302 6.290654 6.010523 3.655473 3.751614 3.643112 5.648804 4.711107 5.769639 6.549999 5.698087 6.780480 7.561530 7.587677 7.060414 0.982476 0.000000 0.985787 3.590133 6.914404 3.167667 2.272432 5.051929 4.144917 3.639941 5.336546 4.203448 4.803930 6.023880 6.201455 5.962683 5.278476 6.522920 3.404548 4.065987 3.540010 5.360673 5.468840 5.116166 1.775519 2.292411 2.087343 4.014328 3.531191 3.768461 2.969756 2.182118 2.920308 3.848410 3.072471 4.557772 6.634835 6.149257 6.398339 6.355719 6.501445 5.495308 3.788376 3.776983 0.000000 5.254852 3.663938 6.097838 7.088563 6.411717 2.714789 2.413837 7.728317 3.656945 3.155664 3.850939 5.343807 5.507006 3.374878 3.092756 4.325108 4.320655 3.930003 4.983621 3.487339 3.207703 2.878077 3.098651 2.215335 3.269182 6.327535 6.518919 5.864728 4.809676 4.887612 4.530517 5.157143 4.296250 5.075037 5.925319 5.126476 6.340809 7.407336 7.588004 6.975957 0.965877 1.544730 4.420263 0.000000 0.964931 4.331056 8.371159 3.396508 2.431727 6.546877 5.614796 3.633832 6.853077 4.993736 5.351531 7.507268 7.712977 7.163736 6.369863 7.667570 4.761955 5.513863 4.868525 6.862646 6.890570 6.648977 3.286160 3.646694 3.637309 5.110430 4.408885 4.962959 3.581949 2.612558 3.883242 5.120402 4.438278 5.934314 8.133786 7.664743 7.826613 7.577321 7.660270 6.676829 4.864769 4.782068 1.563236 5.645498 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:1.8595,3.0797,.8428;3.4084,.155,-.9707;-3.842,-2.047,1.9003;-.3845,4.1571,-.3765;.4174,3.8427,.0959;-.4364,-2.3481,1.9628;-.0392,-1.4835,2.136;-.7336,4.8731,.1685;-1.3979,-2.161,1.9035;3.8152,-.6999,-.6794;4.7636,-.6212,-.8394;-3.0687,-1.6241,1.5083;-3.1244,-1.7727,.5316;2.43,-2.9088,-1.5887;2.9579,-2.1218,-1.3296;2.4962,-2.9527,-2.5505;.0359,.3399,-1.1186;-.147,-.625,-1.0639;-.805,.818,-.9681;-.1659,-2.3876,-.8147;.7466,-2.6156,-1.1028;-.1692,-2.446,.1653;.8201,.6524,1.5598;1.541,.0047,1.7308;.5852,.51,.6159;-2.114,1.9968,-.3808;-1.5389,2.7944,-.3782;-2.1121,1.656,.5423;2.4986,1.5457,-1.4544;2.4748,2.1678,-.7029;1.6086,1.1349,-1.4321;-1.9449,.8684,2.1441;-.9836,.7031,2.0965;-2.3621,.0004,1.9749;-2.934,-1.9953,-1.1837;-1.9707,-2.1428,-1.2255;-3.0861,-1.1183,-1.5995;-3.4464,.5091,-2.2721;-2.9781,.6021,-3.1108;-2.9767,1.1054,-1.6502;2.7736,-1.2904,1.8089;3.201,-1.126,.9397;1.5382,2.2495,1.2662;2.2517,-2.093,1.6813;2.372,3.5487,1.5125; 0.2973261 0.2590270 0.1997615 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= 6.69D-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= 925 925 925 925 925 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23782609071 -1147.26637805601 -0.028551965293 -1147.26649442894 -0.000116372933 -1147.26651622073 -0.000021791790 -1147.26652780394 -0.000011583209 -1147.26652788826 -0.000000084319 -1147.26652792629 -0.000000038031 -1147.26652792651 -0.000000000222 -1147.26652792660 -0.000000000091 -1147.26652793 9 1.143195831122e+03 -5.617802715846e+03 1.873902265261e+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. PT4240.700S Thu Jul 18 18:06:46 2024 -19.13025 -19.12987 -19.12806 -19.12422 -19.12410 -19.12398 -19.12326 -19.12190 -19.12046 -19.11776 -19.11641 -19.11566 -19.11498 -19.11488 -19.11447 -1.02943 -1.02349 -1.02236 -1.01631 -1.01444 -1.01377 -1.01062 -1.00977 -1.00716 -1.00424 -0.99793 -0.99697 -0.99516 -0.99054 -0.98655 -0.54567 -0.54258 -0.54046 -0.53684 -0.53524 -0.53357 -0.53281 -0.53200 -0.53113 -0.52846 -0.52545 -0.52423 -0.52096 -0.51883 -0.51503 -0.44302 -0.43548 -0.42967 -0.42750 -0.42160 -0.41112 -0.40481 -0.40273 -0.39556 -0.39354 -0.38717 -0.38513 -0.37726 -0.37277 -0.36884 -0.33109 -0.33010 -0.32935 -0.32695 -0.32606 -0.32502 -0.32387 -0.32264 -0.32167 -0.32006 -0.31908 -0.31880 -0.31704 -0.31534 -0.31323 -0.00358 0.02416 0.02718 0.03820 0.05801 0.05948 0.06500 0.07388 0.07791 0.09199 0.09605 0.10291 0.10989 0.11523 0.11827 0.12230 0.12319 0.12794 0.13883 0.14137 0.14320 0.14795 0.15217 0.15445 0.15858 0.16158 0.16674 0.16967 0.17304 0.17813 0.18308 0.18513 0.18951 0.19305 0.19501 0.20234 0.20478 0.21012 0.21331 0.21665 0.21956 0.22290 0.23102 0.23146 0.23548 0.23745 0.23911 0.24375 0.24588 0.24763 0.25627 0.26257 0.26478 0.26780 0.26905 0.27252 0.27703 0.27735 0.28159 0.28313 0.28579 0.28628 0.28964 0.29331 0.29559 0.29895 0.30015 0.30258 0.30883 0.31732 0.31873 0.32822 0.33078 0.34907 0.35861 0.37516 0.37916 0.38666 0.39927 0.41363 0.42895 0.43968 0.44959 0.45736 0.46154 0.46648 0.47860 0.48088 0.49200 0.49670 0.50294 0.50816 0.51278 0.51561 0.51951 0.52087 0.52685 0.53367 0.54166 0.54641 0.54915 0.55316 0.56056 0.56306 0.56944 0.57050 0.57296 0.58170 0.58644 0.59202 0.59491 0.59986 0.60602 0.60974 0.61662 0.62277 0.62870 0.63232 0.63663 0.65306 0.65775 0.66151 0.66661 0.67145 0.68365 0.68808 0.69308 0.70420 0.70843 0.70959 0.71713 0.72243 0.72924 0.73244 0.74518 0.75208 0.76098 0.76459 0.76850 0.78169 0.78349 0.78956 0.79618 0.79633 0.80086 0.81753 0.82225 0.82672 0.83614 0.84202 0.84425 0.84774 0.85010 0.85707 0.85962 0.86842 0.87015 0.88033 0.88072 0.88360 0.89279 0.89365 0.90022 0.90413 0.90702 0.91516 0.91692 0.92059 0.92321 0.92960 0.93606 0.94207 0.94888 0.95145 0.95639 0.96151 0.96418 0.96853 0.97357 0.97490 0.98158 0.99022 0.99252 0.99639 1.00279 1.00448 1.00625 1.01366 1.01950 1.02042 1.02917 1.03388 1.03704 1.04190 1.04487 1.05118 1.05284 1.05791 1.06232 1.06288 1.07153 1.07677 1.08123 1.08267 1.08639 1.08878 1.09225 1.09913 1.10495 1.11076 1.11498 1.12243 1.12534 1.12712 1.13372 1.13961 1.14359 1.14844 1.15469 1.15904 1.16139 1.17801 1.18070 1.19144 1.19338 1.19838 1.20215 1.20758 1.21479 1.22181 1.23242 1.24127 1.24556 1.24912 1.25151 1.25880 1.26669 1.26722 1.27980 1.28213 1.28854 1.29223 1.30339 1.30731 1.31684 1.32360 1.32495 1.33438 1.34239 1.34639 1.35530 1.35917 1.37384 1.37837 1.37990 1.38966 1.39812 1.40233 1.40645 1.41033 1.42481 1.43173 1.43362 1.44979 1.46084 1.46447 1.47428 1.48028 1.48692 1.49569 1.50548 1.51390 1.51782 1.52587 1.53388 1.53988 1.54259 1.55526 1.56553 1.56600 1.57048 1.57411 1.58671 1.59084 1.59464 1.60288 1.60972 1.62040 1.62581 1.63798 1.64878 1.65549 1.66929 1.67364 1.68217 1.69044 1.71331 1.71592 1.72350 1.74515 1.76367 1.78761 1.80261 1.81299 1.83033 1.84331 1.85312 1.86178 1.88017 1.88620 1.89372 1.90669 1.92688 1.93969 1.96310 1.96592 1.99000 2.00488 2.03025 2.05221 2.07401 2.09344 2.10356 2.10685 2.12884 2.14094 2.16759 2.18694 2.21329 2.22886 2.22917 2.23205 2.24768 2.26770 2.28534 2.30209 2.30828 2.33251 2.34175 2.34942 2.35975 2.37516 2.38487 2.40372 2.44661 2.71237 2.72076 2.73297 2.73669 2.74676 2.75031 2.75505 2.76052 2.77214 2.77426 2.78909 2.79463 2.80338 2.80741 2.82039 2.83017 2.85989 2.87507 2.89459 2.91590 2.93342 2.94516 2.96005 2.97011 2.99614 3.00633 3.01155 3.04029 3.06918 3.10634 3.12101 3.13221 3.13936 3.14590 3.16232 3.17104 3.18127 3.19642 3.20310 3.21375 3.22704 3.22792 3.23256 3.25026 3.27043 3.27297 3.28474 3.28716 3.29595 3.30814 3.31438 3.32396 3.33242 3.33507 3.33966 3.34627 3.34995 3.35314 3.36220 3.36948 3.38319 3.38774 3.39701 3.40024 3.40715 3.41155 3.41485 3.42213 3.42506 3.43474 3.44152 3.44385 3.44690 3.45474 3.46635 3.46992 3.47866 3.48559 3.48872 3.49451 3.50049 3.50538 3.51183 3.51311 3.51950 3.53153 3.53519 3.54068 3.55034 3.55515 3.56318 3.57517 3.58089 3.58949 3.59401 3.59449 3.60110 3.62137 3.62895 3.63415 3.65741 3.68521 3.70951 3.74916 3.75283 3.78920 3.80043 3.81239 3.83630 3.85476 3.87220 3.87793 3.89144 3.89708 3.94197 3.97737 3.98173 4.00253 4.01172 4.01515 4.02158 4.02738 4.04151 4.05183 4.05938 4.06174 4.09989 4.12038 4.12250 4.13866 4.14097 4.14748 4.16734 4.17057 4.18254 4.18905 4.19385 4.19868 4.21519 4.21794 4.22468 4.22887 4.24581 4.26140 4.26662 4.26946 4.28059 4.29914 4.30109 4.32524 4.32726 4.32840 4.33681 4.34716 4.36418 4.37680 4.39025 4.40084 4.42072 4.42534 4.44527 4.45186 4.46730 4.47991 4.55058 4.63784 4.64541 4.64861 4.65145 4.65433 4.65733 4.68010 4.72429 4.74411 4.76320 4.77054 4.77485 4.77808 4.79232 4.79460 4.82098 4.83442 4.87782 4.88432 4.88708 4.89158 4.90301 4.90847 4.91893 4.93105 4.93354 4.95112 4.95802 4.97713 5.00174 5.02975 5.03288 5.03521 5.04229 5.05216 5.05919 5.07167 5.07689 5.08332 5.09647 5.11428 5.12916 5.14153 5.14784 5.16101 5.17088 5.17423 5.18671 5.19022 5.19241 5.20239 5.21351 5.22042 5.23105 5.24939 5.26098 5.26973 5.27893 5.28961 5.29380 5.29700 5.30011 5.30303 5.30598 5.31291 5.31860 5.32462 5.33850 5.34247 5.34395 5.35474 5.35656 5.36144 5.37012 5.37362 5.37707 5.38830 5.39231 5.39587 5.40118 5.40424 5.41277 5.41701 5.42335 5.43431 5.43998 5.44320 5.44688 5.45401 5.45635 5.46594 5.47125 5.47577 5.48156 5.48852 5.49372 5.50109 5.51570 5.52106 5.53337 5.55643 5.56539 5.56953 5.57336 5.57937 5.58243 5.58505 5.58929 5.59266 5.59309 5.60045 5.60573 5.61058 5.61089 5.61635 5.61748 5.62389 5.63143 5.64008 5.65607 5.66816 5.68019 5.69011 5.69661 5.70392 5.71433 5.72929 5.73329 5.74788 5.75281 5.75840 5.77686 5.78440 5.79574 5.80038 5.80726 5.82431 5.83454 5.83946 5.87224 5.89413 5.90451 5.93742 5.94727 5.95001 5.96175 5.97824 5.98291 6.00555 6.02892 6.94475 6.94813 6.94949 6.95634 6.97525 6.98252 6.98697 6.98891 6.99850 7.00168 7.00432 7.00552 7.01422 7.01830 7.02188 7.02362 7.04009 7.04651 7.05729 7.06555 7.07449 7.08686 7.09370 7.10382 7.11598 7.12384 7.14373 7.14723 7.15697 7.19575 14.36508 14.36877 14.37596 14.37979 14.38149 14.38621 14.38711 14.38971 14.39135 14.39406 14.39586 14.39650 14.39854 14.40006 14.40360 14.40443 14.40555 14.40980 14.41109 14.41258 14.41543 14.41795 14.42361 14.42468 14.42930 14.43477 14.44110 14.44204 14.45070 14.45259 14.45514 14.45747 14.46151 14.46723 14.47298 14.48037 14.48719 14.50862 14.51596 14.52360 14.53356 14.57050 14.57349 14.61060 14.65399 14.66697 14.66999 14.67475 14.67945 14.68137 14.69005 14.69517 14.69804 14.69951 14.70954 14.71806 14.73087 14.75022 14.76052 14.78465 15.05342 15.06213 15.06461 15.06872 15.06924 15.07239 15.07466 15.07788 15.08052 15.08677 15.09027 15.09327 15.09429 15.09600 15.11336 50.00757 50.00935 50.02351 50.03398 50.03872 50.04409 50.05203 50.05846 50.06137 50.07432 50.08554 50.10197 50.10978 50.11149 50.15431 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 -0.746740 0.487562 0.315418 -0.790522 0.467998 -0.751355 0.314194 0.301187 0.429730 -0.782419 0.304770 -0.780149 0.473032 -0.784161 0.477320 0.294536 -0.896189 0.461065 0.430696 -0.897052 0.484143 0.428093 -0.935479 0.453198 0.533436 -0.883029 0.473386 0.424632 -0.804043 0.355244 0.413470 -0.822313 0.377422 0.427520 -0.846575 0.376462 0.468354 -0.754575 0.282224 0.453809 -0.770777 0.459894 0.463211 0.305125 0.308249 -0.00000 6.4612 2.3781 1.0465 6.9641 -100.5105 -105.4159 -106.7881 5.5934 -10.3693 13.6271 3.7277 -1.1777 -2.5500 5.5934 -10.3693 13.6271 144.6701 127.8837 -61.6206 15.5764 -15.9298 26.3464 5.0429 -13.3622 57.4922 71.5696 -2922.2983 -2459.0424 -1322.7247 144.0731 -410.5022 36.7170 251.9658 0.3701 94.4374 -979.2297 -795.2632 -675.4322 10.6919 -17.8265 3.4587 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HORCAJUELO LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF520 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2665279 RMSD=3.415e-09 Dipole=0.0704182,1.3560124,2.3797455 Quadrupole=9.8696221,-14.469905,4.6002829,-0.4866442,-0.8744422,4.5186479 PG=C01 [X(H30O15)] 0 1.8886046919 0.2112862262 3.159795846 0 -1.6895000959 1.3568602132 2.8038250892 0 1.3613668512 -0.1270560797 -4.5549163823 0 2.3444504794 -2.4341748022 2.4693860712 0 2.2509956548 -1.4984800008 2.7536663235 0 0.1602248662 2.1079590607 -2.2625332209 0 0.6838986211 2.0511295758 -1.45153115 0 3.2851897467 -2.6314493308 2.5568086919 0 0.5302651074 1.4020097208 -2.8349659121 0 -2.1177501086 2.1925986992 2.4890397801 0 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