Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF175 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:1.2846,3.4174,-.8942;-.6423,2.8144,1.4688;3.0498,1.2537,.4423;3.0767,-.4677,-.2615;3.7019,-.4699,-.9938;-.0962,1.768,-2.6553;.4461,2.4024,-2.1489;2.1888,-.3906,-.6875;-.9855,1.843,-2.2443;-1.0006,3.307,.7191;-.2225,3.4375,.1425;2.9248,2.153,.7995;2.2701,2.0374,1.5191;-2.424,1.8637,-1.2168;-1.9921,2.2769,-.4432;-2.5528,.9318,-.9814;-1.8147,-3.2099,-.3523;-1.1324,-3.2009,-1.0522;-1.2916,-3.1688,.465;-2.9413,.2071,1.8737;-2.9732,1.1533,1.6984;-3.1605,-.2042,1.0083;-3.1394,-.894,-.5912;-4.0166,-1.1408,-.8994;-2.6309,-1.7412,-.5169;2.3053,-3.2488,.0877;2.681,-2.3517,.0621;1.7749,-3.295,-.7257;.5777,-.3958,-1.2411;.3283,.3893,-1.7927;.1195,-.3008,-.3789;.1693,-2.9243,1.7242;.3257,-3.3135,2.5901;.9871,-3.0864,1.1953;-.2973,-.2842,1.3783;-.1157,-1.2212,1.6148;-1.2418,-.1239,1.6001;.3713,-2.9432,-2.0212;.4183,-1.974,-1.8424;.3988,-3.0373,-2.9783;.8632,1.79,2.5741;.9855,1.6273,3.514;1.6626,4.2791,-1.094;.489,.9561,2.2028;1.9399,2.9579,-.309; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372116/Gau-109038.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372116/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF175/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/ CONF175 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 1 2 3 3 4 4 4 6 6 6 8 9 10 10 12 12 13 14 14 16 17 17 17 18 20 20 20 22 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 41 41 7 11 43 45 10 4 12 5 8 27 7 9 30 29 14 11 15 13 45 41 15 16 23 18 19 25 38 21 22 37 23 24 25 27 28 34 30 31 39 33 34 36 36 37 44 39 40 42 44 1.8186 1.8293 0.962 0.9914 0.9659 1.8599 0.9756 0.9629 0.9879 1.9521 0.9762 0.9826 1.6808 1.7036 1.7679 0.9772 1.8426 0.9797 1.6872 1.7758 0.9776 0.9698 1.957 0.9775 0.9712 1.6882 1.8074 0.9628 0.9829 1.753 1.7421 0.962 0.9909 0.9729 0.9722 1.7294 0.9914 0.981 1.6964 0.9621 0.9873 1.7303 0.9832 0.9834 1.6842 0.9866 0.9622 0.9618 0.9866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 11 11 43 3 3 3 5 5 8 7 7 9 2 2 11 3 3 13 9 9 15 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 8 8 8 30 30 31 33 33 34 36 36 37 18 18 39 13 13 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 11 43 45 43 45 45 5 8 27 8 27 27 9 30 30 11 15 15 13 45 45 15 16 16 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 34 36 36 37 44 44 39 40 40 42 44 44 90.9925 122.5382 116.9574 115.564 102.4229 106.1378 107.416 94.4676 145.8514 104.8184 104.8013 87.9745 103.6591 97.2671 94.3907 103.3411 113.8292 97.5227 104.2302 105.904 98.556 96.0516 103.7644 105.8309 103.0715 105.0515 107.7963 104.0946 100.91 89.9876 79.4715 116.6653 131.2072 112.6241 106.016 105.825 103.4439 102.9774 97.1457 114.5991 98.9674 101.9372 107.1537 121.0562 110.9584 106.3264 118.803 105.3243 106.1644 119.8533 102.5852 94.741 122.9027 105.9621 120.2244 101.225 105.8375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 4 6 1 12 10 14 17 20 17 4 6 26 32 20 29 35 1 4 1 4 6 1 12 10 14 17 20 17 4 6 26 32 20 29 35 1 3 7 8 9 11 13 15 16 18 22 25 27 30 34 36 37 39 44 45 3 7 8 9 11 13 15 16 18 22 25 27 30 34 36 37 39 44 45 12 6 29 14 10 41 14 23 38 23 23 26 29 32 35 35 38 41 12 12 6 29 14 10 41 14 23 38 23 23 26 29 32 35 35 38 41 12 6 4 1 11 9 6 4 3 2 1 3 16 2 1 4 2 17 1 2 6 4 1 11 9 6 4 3 2 1 3 16 2 1 4 2 17 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 -2 174.8975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.4568 184.3817 172.9905 176.9541 169.1834 179.1361 190.0059 168.322 168.611 181.701 168.1506 177.0924 174.4712 176.2458 178.482 175.5152 171.9712 174.0987 175.8595 168.2868 187.1132 189.1197 171.8028 179.6863 193.6047 179.443 170.5124 172.3053 181.5561 173.3546 180.5736 173.9601 170.2308 184.0081 190.2676 173.3178 179.8533 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 11 11 43 43 45 45 7 7 43 43 45 45 7 7 11 11 43 43 5 5 8 8 27 27 3 3 5 5 8 8 3 3 3 5 5 5 27 27 27 7 7 30 30 7 7 7 9 9 9 2 2 11 11 3 3 45 45 9 9 9 15 15 15 18 18 18 19 19 19 19 19 25 25 21 21 21 37 37 37 21 21 22 22 27 27 28 28 8 8 30 30 31 31 33 33 34 34 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 26 26 26 26 29 29 29 29 29 29 32 32 32 32 35 35 35 35 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 14 14 14 14 29 29 29 29 29 29 14 14 14 14 41 41 41 41 23 23 23 23 23 23 23 23 23 23 23 23 38 38 38 38 23 23 23 23 23 23 35 35 35 35 32 32 32 32 38 38 38 38 38 38 35 35 35 35 41 41 41 41 9 30 9 30 9 30 2 15 2 15 2 15 3 13 3 13 3 13 13 45 13 45 13 45 28 34 28 34 28 34 30 31 39 30 31 39 30 31 39 15 16 15 16 8 31 39 8 31 39 9 16 9 16 42 44 42 44 22 24 25 22 24 25 16 22 24 16 22 24 39 40 39 40 16 24 25 16 24 25 36 44 36 44 33 36 33 36 18 40 18 40 18 40 37 44 37 44 13 42 13 42 8.8724 -85.8563 -111.4678 153.8035 111.4366 16.7079 115.3242 -0.014 -117.0076 127.6543 -2.1154 -117.4535 11.5692 -95.3335 107.2016 0.299 -132.1027 120.9947 179.7156 77.9465 73.1954 -28.5736 -16.6403 -118.4093 120.5366 22.2245 -71.4651 -169.7773 32.1926 -66.1196 49.7206 -63.5266 -176.4762 -60.9486 -174.1958 72.8546 -164.6088 82.144 -30.8056 -16.8944 -123.8058 80.2199 -26.6915 -35.1866 72.4021 -159.1137 -139.4233 -31.8345 96.6497 -99.4722 5.3896 7.6801 112.5419 94.7772 -21.1737 -158.2826 85.7665 130.135 -119.4391 27.5082 26.4558 136.8818 -76.1709 -39.6796 -129.4735 111.3949 70.0678 -19.7261 -138.8577 -77.1595 171.3399 32.4184 -79.0822 19.9087 -93.7504 149.6848 -79.3626 166.9783 50.4135 174.3291 46.4873 -81.5478 150.6105 -106.4057 21.4898 148.7635 -83.3409 127.9679 -104.7117 -102.4822 24.8383 25.045 152.3654 -79.9505 39.8864 160.2187 -79.9444 91.7982 -36.815 -150.1768 81.21 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1472.7566781027 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= 8.04D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 28 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00241 0.00265 0.00275 0.00303 0.00328 0.00354 0.00364 0.00388 0.00401 0.00422 0.00476 0.00506 0.00523 0.00559 0.00676 0.00753 0.00863 0.00908 0.00981 0.01074 0.01141 0.01316 0.01548 0.01750 0.01888 0.01902 0.02297 0.02531 0.02685 0.02798 0.02853 0.03107 0.03205 0.03296 0.03349 0.03439 0.03505 0.03645 0.03706 0.03944 0.04034 0.04118 0.04322 0.04553 0.04567 0.04647 0.04829 0.04932 0.04981 0.05167 0.05200 0.05305 0.05391 0.05479 0.05593 0.05702 0.05809 0.05921 0.05978 0.06016 0.06185 0.06247 0.06396 0.06537 0.06607 0.06713 0.06837 0.06958 0.07069 0.07156 0.07182 0.07316 0.07381 0.07518 0.07655 0.07843 0.07906 0.08002 0.08044 0.08287 0.08491 0.08803 0.08940 0.09151 0.09598 0.10110 0.10321 0.10435 0.10812 0.11125 0.11349 0.11967 0.12404 0.13255 0.14317 0.15552 0.21187 0.38815 0.43494 0.44767 0.46616 0.47082 0.48341 0.48683 0.49099 0.49317 0.49766 0.50094 0.50319 0.50529 0.50800 0.51070 0.51453 0.51643 0.52346 0.52413 0.52766 0.53501 0.53844 0.54584 0.54918 0.54959 0.54989 0.55047 0.55052 0.55066 0.59735 1.12503 -1.16391055e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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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-0.26236 -2.07444 2.03096 0.29872 -1.28777 -3.02001 0.53212 -1.20012 0.86336 -1.12114 -3.11860 -1.06682 -3.05132 1.23441 -2.89072 1.40797 -0.58949 -0.35071 -2.22297 1.34108 -0.53118 -0.65548 1.26565 -2.73386 -2.48109 -0.55995 1.72372 -1.71953 0.14265 0.19091 2.05309 1.79763 -0.31059 -2.55585 1.61911 2.35118 -1.93209 0.60740 0.56900 2.56892 -1.17477 -0.79811 -2.29028 1.80518 1.15245 -0.33972 -2.52745 -1.39920 2.91915 0.58472 -1.38011 0.38249 -1.58443 2.61606 -1.39966 2.91661 0.83391 3.01515 0.79460 -1.43789 2.62474 -1.89691 0.41965 2.54991 -1.41672 2.24912 -1.77203 -1.81231 0.44972 0.44034 2.70238 -1.35995 0.72870 2.79508 -1.39946 1.59917 -0.76715 -2.61351 1.30335 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001149 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.762326e-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 1 2 3 3 4 4 4 6 6 6 8 9 10 10 12 12 13 14 14 16 17 17 17 18 20 20 20 22 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 41 41 7 11 43 45 10 4 12 5 8 27 7 9 30 29 14 11 15 13 45 41 15 16 23 18 19 25 38 21 22 37 23 24 25 27 28 34 30 31 39 33 34 36 36 37 44 39 40 42 44 1.8169 1.8642 0.9647 0.9892 0.9758 1.8603 0.9787 0.9657 0.9893 1.9168 0.9787 0.9827 1.759 1.7279 1.8033 0.9783 1.8428 0.9798 1.7457 1.8157 0.9806 0.9751 1.887 0.9787 0.9768 1.7379 1.8361 0.9657 0.9823 1.8063 1.786 0.9649 0.9897 0.9772 0.9776 1.7623 0.9859 0.9833 1.7332 0.9648 0.9879 1.7711 0.9823 0.9822 1.714 0.9873 0.9648 0.9647 0.9885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 11 11 43 3 3 3 5 5 8 7 7 9 2 2 11 3 3 13 9 9 15 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 8 8 8 30 30 31 33 33 34 36 36 37 18 18 39 13 13 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 11 43 45 43 45 45 5 8 27 8 27 27 9 30 30 11 15 15 13 45 45 15 16 16 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 34 36 36 37 44 44 39 40 40 42 44 44 85.8159 125.2136 116.1743 120.3838 99.2192 106.4199 107.9087 92.9433 144.9136 105.4376 105.5787 88.0171 104.269 97.5172 92.1644 103.2498 118.2095 99.8271 104.609 108.9212 99.4089 93.9154 106.5338 106.4241 103.2061 106.1392 111.2406 104.6461 104.278 89.7168 76.6403 117.0306 129.6249 117.5688 106.1152 106.0417 103.5896 105.2269 97.6631 114.8632 100.7053 98.4765 107.0333 121.1109 112.783 106.7681 121.9242 105.5776 106.2527 119.9328 101.9121 94.0982 125.1879 106.4884 124.5823 102.1865 106.4824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 1 4 6 1 12 10 14 17 20 17 4 6 26 32 20 29 35 1 4 1 4 6 1 12 10 14 17 20 17 4 6 26 32 20 29 35 3 7 8 9 11 13 15 16 18 22 25 27 30 34 36 37 39 44 45 3 7 8 9 11 13 15 16 18 22 25 27 30 34 36 37 39 44 12 6 29 14 10 41 14 23 38 23 23 26 29 32 35 35 38 41 12 12 6 29 14 10 41 14 23 38 23 23 26 29 32 35 35 38 41 6 4 1 11 9 6 4 3 2 1 3 16 2 1 4 2 17 1 2 6 4 1 11 9 6 4 3 2 1 3 16 2 1 4 2 17 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 -2 175.1805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4359 183.5221 173.0938 179.1207 170.2694 180.6329 188.3634 168.4664 168.4053 180.7259 168.3477 177.7989 173.3168 173.7617 177.9247 172.2626 167.046 172.3009 176.4389 172.0048 189.9097 189.2068 169.0187 180.4548 197.0754 179.3665 171.2318 169.6051 181.1645 173.6115 179.7895 171.5293 172.0138 182.8176 192.5564 172.7115 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 11 11 43 43 45 45 7 7 43 43 45 45 7 7 11 11 43 43 5 5 8 8 27 27 3 3 5 5 8 8 3 3 3 5 5 5 27 27 27 7 7 30 30 7 7 7 9 9 9 2 2 11 11 3 3 45 45 9 9 9 15 15 15 18 18 18 19 19 19 19 19 25 25 21 21 21 37 37 37 21 21 22 22 27 27 28 28 8 8 30 30 31 31 33 33 34 34 36 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 26 26 26 26 29 29 29 29 29 29 32 32 32 32 35 35 35 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 14 14 14 14 29 29 29 29 29 29 14 14 14 14 41 41 41 41 23 23 23 23 23 23 23 23 23 23 23 23 38 38 38 38 23 23 23 23 23 23 35 35 35 35 32 32 32 32 38 38 38 38 38 38 35 35 35 35 41 41 41 9 30 9 30 9 30 2 15 2 15 2 15 3 13 3 13 3 13 13 45 13 45 13 45 28 34 28 34 28 34 30 31 39 30 31 39 30 31 39 15 16 15 16 8 31 39 8 31 39 9 16 9 16 42 44 42 44 22 24 25 22 24 25 16 22 24 16 22 24 39 40 39 40 16 24 25 16 24 25 36 44 36 44 33 36 33 36 18 40 18 40 18 40 37 44 37 44 13 42 13 9.5332 -83.1474 -114.5223 152.7971 106.7514 14.0708 119.6826 -0.6377 -110.4114 129.2682 3.7901 -116.5303 17.6648 -90.3287 105.0471 -2.9463 -130.3179 121.6887 179.6513 75.8365 72.9258 -30.889 -15.0601 -118.8749 116.3783 17.1309 -73.7884 -173.0359 30.4798 -68.7676 49.4517 -64.2488 -178.6943 -61.1404 -174.8409 70.7136 -165.6382 80.6613 -33.7842 -20.0857 -127.3591 76.8322 -30.4412 -37.553 72.5089 -156.6319 -142.1525 -32.0905 98.7686 -98.541 8.1769 10.9275 117.6453 102.9814 -17.7808 -146.4611 92.7767 134.7056 -110.7277 34.7896 32.5896 147.1563 -67.3264 -45.7124 -131.2175 103.4582 66.0445 -19.4606 -144.7849 -80.1761 167.2466 33.4895 -79.0878 21.9088 -90.7956 149.897 -80.1999 167.0958 47.7884 172.762 45.5316 -82.3845 150.3852 -108.6612 24.043 146.1244 -81.1714 128.8498 -101.5459 -103.8495 25.7549 25.2392 154.8435 -77.929 41.7396 160.154 -80.1774 91.622 -43.9291 -149.7461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0507360203 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:1.2845,3.4174,-.8942;-.6423,2.8144,1.4688;3.0498,1.2537,.4423;3.0767,-.4677,-.2615;3.7019,-.4699,-.9938;-.0962,1.768,-2.6553;.4461,2.4024,-2.1489;2.1888,-.3906,-.6876;-.9855,1.843,-2.2443;-1.0006,3.307,.7191;-.2225,3.4375,.1425;2.9248,2.1529,.7995;2.2701,2.0374,1.5191;-2.424,1.8637,-1.2168;-1.9921,2.2769,-.4432;-2.5528,.9318,-.9814;-1.8147,-3.2099,-.3523;-1.1324,-3.2009,-1.0522;-1.2916,-3.1688,.465;-2.9413,.2071,1.8737;-2.9732,1.1533,1.6984;-3.1605,-.2042,1.0083;-3.1394,-.894,-.5912;-4.0166,-1.1408,-.8994;-2.6308,-1.7412,-.5169;2.3053,-3.2488,.0876;2.681,-2.3517,.0621;1.7748,-3.295,-.7257;.5777,-.3958,-1.2411;.3283,.3893,-1.7927;.1195,-.3008,-.3789;.1693,-2.9243,1.7242;.3257,-3.3134,2.5901;.9871,-3.0864,1.1953;-.2973,-.2842,1.3783;-.1157,-1.2212,1.6148;-1.2418,-.1239,1.6001;.3713,-2.9432,-2.0212;.4183,-1.974,-1.8424;.3988,-3.0373,-2.9783;.8632,1.79,2.5741;.9855,1.6273,3.514;1.6626,4.2791,-1.094;.489,.9561,2.2028;1.9399,2.9579,-.309; 0.000000 3.108088 0.000000 3.095737 4.137732 0.000000 4.325037 5.253287 1.859936 0.000000 4.578685 5.976869 2.336353 0.962877 0.000000 2.780026 4.289676 4.444910 4.560326 4.711142 0.000000 1.818642 3.800249 3.848773 4.326680 4.492759 0.976235 0.000000 3.919247 4.789184 2.172924 0.987915 1.545859 3.708459 3.601809 0.000000 3.074824 3.853336 4.883523 5.076708 5.374525 0.982550 1.539955 4.181919 0.000000 2.799452 0.965929 4.549507 5.642206 6.269977 3.817512 3.337176 5.081601 3.305360 0.000000 1.829332 1.524323 3.945469 5.128264 5.653352 3.260575 2.601762 4.599737 2.970126 0.977206 0.000000 2.675370 3.689124 0.975590 2.831337 3.270936 4.605464 3.859928 3.036826 4.964977 4.092278 3.462239 0.000000 2.949503 3.014724 1.543178 3.177488 3.827657 4.806018 4.112706 3.281876 4.979955 3.598519 3.173084 0.979664 0.000000 4.033734 3.360092 5.752086 6.050261 6.559099 2.738037 3.065305 5.161299 1.767852 2.803020 3.028391 5.723452 5.435945 0.000000 3.498647 2.401345 5.220303 5.767052 6.345852 2.957485 2.978218 4.965344 2.108398 1.842628 2.195833 5.072993 4.698346 0.977574 0.000000 4.572865 3.632827 5.789607 5.845380 6.409861 3.088039 3.538221 4.931265 2.209444 3.308015 3.601729 5.887836 5.543950 0.969795 1.553514 0.000000 7.336175 6.401729 6.649715 5.608409 6.192931 5.747714 6.311613 4.908059 5.458841 6.654356 6.853335 7.249093 6.908104 5.182622 5.490383 4.253663 0.000000 7.047596 6.540569 6.290351 5.080644 5.552744 5.322964 5.923823 4.365965 5.184995 6.745971 6.806222 6.968041 6.754910 5.229298 5.578208 4.370537 0.977461 0.000000 7.201524 6.101443 6.197363 5.187132 5.860681 5.961325 6.394558 4.600031 5.705481 6.487347 6.700085 6.797877 6.395455 5.425573 5.565192 4.527413 0.971232 1.525825 0.000000 5.985407 3.499581 6.247986 6.421133 7.267257 5.571625 5.698687 5.764963 4.843489 3.835221 4.563412 6.273045 5.534857 3.544467 3.248580 2.971166 4.230821 4.842245 4.012817 0.000000 5.475047 2.871365 6.153379 6.562804 7.378333 5.254513 5.296556 5.892557 4.468966 3.080360 3.899344 6.049244 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0.3192454 0.2577383 0.2113867 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 8.60D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 -1.07201005e+00 -1.08541324e+00 5.98707734e-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 -0.002543958 -0.000888598 -0.001215418 0.002128486 -0.002272109 0.003812315 0.000906226 -0.003072825 -0.001255794 0.000580564 -0.000484539 0.002745545 0.002534789 -0.000162617 -0.001630416 0.000083820 0.000207972 -0.003187322 0.001551080 0.002038282 0.001478564 -0.001846118 -0.000239862 -0.000966409 -0.001317990 0.000077372 0.000175840 -0.003785526 0.000515205 -0.001125478 0.002798504 0.000315857 -0.002144499 0.002068113 0.001598901 -0.000095471 -0.001728631 -0.000094845 0.001870347 -0.001539505 0.001272976 -0.001899575 0.001163617 0.001536304 0.002464743 -0.001847044 -0.004305828 0.001050443 -0.002469734 -0.001119725 -0.000167277 0.002141346 -0.000233225 -0.001859622 0.002390444 0.000061367 0.003508905 -0.000344625 -0.000831413 0.002255878 -0.000485183 0.003507494 0.000425111 -0.000198245 -0.000852281 -0.002241222 0.001286144 0.003333462 -0.000233709 -0.002671301 -0.000612223 -0.001354092 -0.000087497 -0.000862579 0.000039998 0.000846745 -0.001979583 0.001401356 0.001847303 0.003562004 -0.000137441 -0.002461073 -0.000636670 -0.003189355 0.000083045 -0.000539035 -0.000552920 0.000237035 -0.000945437 0.000546157 -0.000562302 0.000431820 0.001851374 -0.002431287 -0.000037924 -0.001270406 0.000069433 -0.001212674 0.002587013 0.001120543 -0.000425350 -0.000249632 0.000911024 0.000950033 -0.001358338 -0.000395960 -0.000838786 -0.000212072 -0.000283555 -0.000279840 0.000066768 0.000533598 -0.002777783 0.001829001 0.000482291 0.002548971 0.000100472 0.000118294 -0.000790979 -0.002664775 0.000058182 0.003999019 -0.001180784 0.000463617 -0.000226783 0.002931235 0.001092363 0.002529369 -0.000789620 -0.001390538 -0.002080098 -0.000643399 0.000893464 0.000317201 0.000483980 0.004305828 0.001689257 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22731138303 -1147.22731201571 -0.000000632683 -1147.22731201101 0.000000004700 -1147.22731202585 -0.000000014836 -1147.22731202606 -0.000000000212 -1147.22731203 5 1.143318286791e+03 -5.646455341225e+03 1.888389460641e+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) PT38142.600S Thu Jul 18 14:34:32 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 -0.772464 0.328342 0.399729 -0.796525 0.329545 -0.802109 0.386941 0.445126 0.405034 -0.686890 0.382778 -0.776978 0.397467 -0.788243 0.377493 0.411857 -0.720167 0.377150 0.351118 -0.736892 0.309701 0.433519 -0.808535 0.343644 0.431463 -0.688334 0.370263 0.338269 -0.816780 0.485013 0.351991 -0.782980 0.356721 0.400312 -0.862829 0.463960 0.433727 -0.751038 0.399531 0.347373 -0.768950 0.340252 0.345524 0.410563 0.405310 -0.00000 -19.12925 -19.12743 -19.12728 -19.12696 -19.12683 -19.12644 -19.12373 -19.12011 -19.11902 -19.11857 -19.11619 -19.11418 -19.11379 -19.11308 -19.11117 -1.03050 -1.02285 -1.02275 -1.01964 -1.01654 -1.01496 -1.01217 -1.00887 -1.00655 -1.00058 -0.99882 -0.99647 -0.99512 -0.99230 -0.98705 -0.54844 -0.54511 -0.54144 -0.53976 -0.53791 -0.53739 -0.53498 -0.53141 -0.52645 -0.52558 -0.52323 -0.52261 -0.52097 -0.51909 -0.51450 -0.44133 -0.43850 -0.43189 -0.42584 -0.41852 -0.40969 -0.40710 -0.39861 -0.39515 -0.39384 -0.39127 -0.38565 -0.37711 -0.37267 -0.36454 -0.33023 -0.32994 -0.32799 -0.32742 -0.32646 -0.32457 -0.32371 -0.32303 -0.32077 -0.31931 -0.31830 -0.31725 -0.31590 -0.31467 -0.30990 -0.00215 0.02775 0.02974 0.04020 0.05731 0.06068 0.06652 0.07521 0.08147 0.09966 0.10166 0.10684 0.10802 0.11201 0.11588 0.11824 0.12445 0.13306 0.14131 0.14432 0.14848 0.15102 0.15250 0.15563 0.16131 0.16604 0.16899 0.17480 0.18012 0.18105 0.19354 0.19627 0.19901 0.20379 0.20477 0.20721 0.20819 0.21218 0.21442 0.21843 0.22437 0.23083 0.23350 0.23876 0.24076 0.24451 0.24967 0.25075 0.25367 0.25557 0.25971 0.26192 0.26914 0.27322 0.27527 0.28031 0.28087 0.28168 0.28442 0.28656 0.28941 0.29314 0.29691 0.29746 0.29821 0.30051 0.30508 0.31222 0.31924 0.32494 0.33606 0.34109 0.35309 0.36107 0.37142 0.38328 0.39351 0.43340 0.43986 0.44193 0.45140 0.45764 0.46029 0.47279 0.48662 0.48755 0.50242 0.50606 0.51350 0.51753 0.52949 0.53732 0.53984 0.54653 0.55210 0.55932 0.56658 0.57512 0.57788 0.58832 0.58970 0.60319 0.60544 0.61558 0.61758 0.62329 0.63126 0.63995 0.64192 0.64511 0.65524 0.66198 0.68051 0.68297 0.69139 0.69841 0.70413 0.72180 0.74165 0.76241 0.93310 0.93987 0.94462 0.96146 0.97013 0.97996 0.98700 0.98780 0.99308 1.00034 1.00477 1.01831 1.02007 1.02609 1.03508 1.04031 1.04282 1.04526 1.05425 1.05947 1.06460 1.06933 1.07083 1.07657 1.08287 1.08539 1.09052 1.09326 1.09751 1.10340 1.11049 1.11462 1.11872 1.12502 1.13301 1.13546 1.13954 1.14452 1.15357 1.15553 1.16718 1.17564 1.19759 1.22347 1.23326 1.25361 1.26293 1.27013 1.27205 1.27695 1.28727 1.29222 1.30376 1.31013 1.31421 1.32562 1.32978 1.33275 1.34447 1.34946 1.35757 1.36414 1.37055 1.38056 1.38851 1.39990 1.40404 1.41189 1.41620 1.42304 1.42950 1.44268 1.45475 1.46014 1.46240 1.46796 1.47842 1.48460 1.48952 1.49457 1.50798 1.51644 1.52606 1.55477 1.55907 1.56055 1.57318 1.57844 1.58747 1.59255 1.59529 1.61092 1.61683 1.62612 1.63622 1.64027 1.66131 1.68017 1.68227 1.68825 1.69062 1.69577 1.70653 1.71902 1.72934 1.73136 1.74673 1.74841 1.76010 1.77206 1.77291 1.78787 1.80369 1.80982 1.81598 1.82708 1.83156 1.85349 1.87591 1.91420 2.02753 2.04307 2.04408 2.05275 2.06111 2.06374 2.07069 2.17638 2.19816 2.19935 2.22260 2.24044 2.25629 2.29361 2.31035 2.31951 2.32528 2.33547 2.34669 2.35379 2.36721 2.37390 2.39224 2.39820 2.41468 2.43015 2.44553 2.46983 2.48918 2.49992 2.53538 2.54157 2.55217 2.55781 2.59145 2.61366 2.64289 2.65729 2.67988 2.68299 2.70276 2.71683 2.72997 2.73676 2.74235 2.74910 2.75716 2.75929 2.77000 2.77968 2.78451 2.78699 2.81129 2.82403 2.83551 2.85093 2.86963 2.88475 2.91324 2.94985 3.07056 3.07561 3.07788 3.08505 3.08733 3.09702 3.10068 3.10571 3.10705 3.11204 3.11625 3.11784 3.12267 3.12986 3.13272 3.13972 3.14561 3.14944 3.15566 3.15860 3.16615 3.17118 3.17629 3.18554 3.18821 3.19591 3.20310 3.20488 3.20896 3.21684 3.29451 3.30141 3.30828 3.31779 3.31953 3.32261 3.33359 3.33620 3.33928 3.35105 3.35716 3.37040 3.38010 3.38505 3.39724 3.68604 3.70264 3.70611 3.71113 3.72401 3.72579 3.73013 3.74401 3.74797 3.75430 3.75737 3.76355 3.78387 3.79866 3.81774 3.91031 3.91680 3.91995 3.92081 3.92625 3.93211 3.93523 3.94553 3.94750 3.95057 3.95954 3.96804 3.97283 3.99716 4.01499 5.01325 5.01908 5.02197 5.02394 5.03005 5.03179 5.03881 5.03925 5.04675 5.05349 5.06510 5.07282 5.12899 5.15261 5.22437 5.36690 5.38281 5.39924 5.41403 5.42765 5.43812 5.44525 5.45866 5.45975 5.46956 5.49429 5.51320 5.53271 5.56037 5.59438 5.65637 5.66052 5.66807 5.67714 5.68239 5.68615 5.69109 5.70726 5.71361 5.72967 5.74776 5.75653 5.77914 5.78852 5.79540 49.88580 49.88965 49.90224 49.90383 49.91100 49.91576 49.92412 49.92933 49.93471 49.93680 49.94959 49.96391 49.97368 49.97603 49.99671 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 -0.767254 0.362633 0.398267 -0.786182 0.330593 -0.811369 0.398615 0.437640 0.401136 -0.726608 0.376028 -0.766617 0.385159 -0.806895 0.379593 0.425189 -0.727119 0.368309 0.363980 -0.725366 0.311025 0.412288 -0.785818 0.348674 0.412600 -0.704638 0.373516 0.342502 -0.805543 0.467235 0.363000 -0.778647 0.361078 0.393345 -0.845549 0.459204 0.428272 -0.736610 0.384915 0.353465 -0.752967 0.348901 0.353607 0.392763 0.393649 -0.00000 -1.06249676e+00 -1.13867703e+00 6.45902086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7006 -2.8942 1.6417 4.2854 -114.3344 -111.5645 -92.1052 -9.5690 7.0804 7.0937 -8.3330 -5.5631 13.8962 -9.5690 7.0804 7.0937 65.2888 20.5753 79.0151 -21.1238 -26.6672 -13.0844 -62.0745 -46.4252 -61.1980 27.0003 -3301.9269 -2315.9278 -1226.8440 -190.2476 -172.8108 -129.5169 56.7981 195.0100 -34.5897 -1166.3338 -585.0767 -670.6317 78.4378 56.9531 10.9884 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.227312 8.918E-9 1.094E-5 -3.1568945,-7.7146463,10.8715408,7.0989773,-4.2588384,4.9883918 C01 [X(H30O15)] 1.0583647 -1.174631 0.5854745 -0.000018765 0.000018678 0.000014014 -0.000003525 -0.000004002 -0.000010182 0.000002706 -0.000013867 -0.000012723 0.000015571 -0.000006061 0.000006503 0.000002104 -0.000000416 0.000004035 0.000015020 -0.000012154 0.000002906 0.000017676 -0.000003752 -0.000007166 -0.000016361 -0.000001772 -0.000001039 0.000006336 -0.000005204 -0.000009201 0.000007164 0.000005512 0.000020942 0.000009190 -0.000007545 -0.000014525 -0.000000407 0.000005339 0.000006816 0.000000268 0.000006438 0.000008057 -0.000012609 0.000019207 0.000002540 0.000012469 0.000012489 0.000000936 0.000009849 -0.000025822 -0.000008276 -0.000008238 -0.000000142 0.000016660 -0.000013888 0.000004344 0.000003169 -0.000006327 0.000003692 -0.000005762 -0.000003461 -0.000000841 -0.000013902 0.000002332 0.000018110 -0.000004339 -0.000016729 0.000008464 -0.000000548 -0.000020287 0.000011783 -0.000010542 -0.000000984 0.000008592 -0.000008824 0.000025133 -0.000011251 -0.000002862 -0.000011549 -0.000010465 -0.000004645 -0.000013932 0.000000116 0.000010012 -0.000003426 -0.000004328 0.000015011 0.000022645 -0.000019472 0.000014341 -0.000001306 0.000013495 -0.000005977 -0.000008917 -0.000007132 -0.000010876 -0.000013632 0.000005855 0.000005148 -0.000008720 -0.000006410 0.000010007 0.000003782 0.000000221 -0.000005712 -0.000014860 -0.000010495 -0.000002795 -0.000005039 0.000012779 -0.000003499 0.000026118 0.000007780 0.000004168 0.000009051 -0.000006151 0.000006653 0.000001128 0.000007005 0.000013840 -0.000002576 -0.000002935 0.000001674 -0.000011774 -0.000019022 0.000006832 0.000000993 0.000011140 -0.000006984 0.000015945 -0.000005104 -0.000015286 0.000000331 0.000027539 -0.000003032 0.000011502 -0.000024235 -0.000005570 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:1.3375,3.5187,-.9639;-.4277,2.7613,1.4828;3.0544,1.2117,.4054;3.1146,-.511,-.294;3.756,-.5161,-1.016;-.1443,1.8603,-2.6429;.3989,2.5008,-2.1404;2.2302,-.4205,-.728;-1.0229,1.8909,-2.2039;-.8944,3.2042,.7492;-.1748,3.4163,.1212;2.9217,2.1149,.7584;2.2529,2.0077,1.4665;-2.4577,1.8223,-1.1136;-1.972,2.1816,-.3411;-2.6175,.8792,-.9244;-1.7462,-3.1846,-.3091;-1.071,-3.1871,-1.0176;-1.212,-3.1563,.5082;-3.0327,.2524,1.874;-3.09,1.2051,1.7263;-3.2597,-.1476,1.006;-3.1913,-.8918,-.6161;-4.0256,-1.1592,-1.0203;-2.6581,-1.7197,-.5162;2.2988,-3.2458,.0689;2.692,-2.3519,.0323;1.7458,-3.2866,-.7363;.5759,-.3764,-1.2249;.3233,.4156,-1.7549;.1258,-.2959,-.3543;.166,-2.9838,1.7675;.2979,-3.4115,2.6222;.9922,-3.1289,1.2457;-.3479,-.3158,1.3863;-.1852,-1.2532,1.6306;-1.2925,-.1388,1.5891;.4369,-2.9484,-2.0375;.4668,-1.9724,-1.8919;.4905,-3.0848,-2.9911;.8087,1.8065,2.5483;.8474,1.7654,3.5113;1.7377,4.3734,-1.1637;.4399,.9409,2.2452;1.9801,3.0373,-.3861; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF175 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:1.3375,3.5187,-.9639;-.4277,2.7613,1.4828;3.0544,1.2117,.4054;3.1146,-.511,-.294;3.756,-.5161,-1.016;-.1443,1.8603,-2.6429;.3989,2.5008,-2.1404;2.2302,-.4205,-.728;-1.0229,1.8909,-2.2039;-.8944,3.2042,.7492;-.1748,3.4163,.1212;2.9217,2.1149,.7584;2.2529,2.0077,1.4665;-2.4577,1.8223,-1.1136;-1.972,2.1816,-.3411;-2.6175,.8792,-.9244;-1.7462,-3.1846,-.3091;-1.071,-3.1871,-1.0176;-1.212,-3.1563,.5082;-3.0327,.2524,1.874;-3.09,1.2051,1.7263;-3.2597,-.1476,1.006;-3.1913,-.8919,-.6161;-4.0256,-1.1592,-1.0203;-2.6581,-1.7197,-.5162;2.2988,-3.2458,.0689;2.692,-2.3519,.0323;1.7458,-3.2866,-.7363;.5759,-.3764,-1.2249;.3233,.4156,-1.7549;.1258,-.2959,-.3543;.166,-2.9838,1.7675;.2979,-3.4115,2.6222;.9922,-3.1289,1.2457;-.3479,-.3158,1.3863;-.1852,-1.2532,1.6306;-1.2925,-.1388,1.5891;.4369,-2.9484,-2.0375;.4668,-1.9724,-1.8919;.4905,-3.0848,-2.9911;.8087,1.8065,2.5483;.8474,1.7654,3.5113;1.7377,4.3734,-1.1637;.4399,.9409,2.2452;1.9801,3.0373,-.3861; Optimization 15-agua/ CONF175 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/CONF175/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 1 2 3 3 4 4 4 6 6 6 8 9 10 10 12 12 13 14 14 16 17 17 17 18 20 20 20 22 23 23 26 26 26 29 29 29 32 32 32 35 35 35 38 38 41 41 7 11 43 45 10 4 12 5 8 27 7 9 30 29 14 11 15 13 45 41 15 16 23 18 19 25 38 21 22 37 23 24 25 27 28 34 30 31 39 33 34 36 36 37 44 39 40 42 44 1.8169 1.8642 0.9647 0.9892 0.9758 1.8603 0.9787 0.9657 0.9893 1.9168 0.9787 0.9827 1.759 1.7279 1.8033 0.9783 1.8428 0.9798 1.7457 1.8157 0.9806 0.9751 1.887 0.9787 0.9768 1.7379 1.8361 0.9657 0.9823 1.8063 1.786 0.9649 0.9897 0.9772 0.9776 1.7623 0.9859 0.9833 1.7332 0.9648 0.9879 1.7711 0.9823 0.9822 1.714 0.9873 0.9648 0.9647 0.9885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 11 11 43 3 3 3 5 5 8 7 7 9 2 2 11 3 3 13 9 9 15 18 18 19 21 21 22 16 16 16 22 22 24 27 27 28 8 8 8 30 30 31 33 33 34 36 36 37 18 18 39 13 13 42 1 1 1 1 1 1 4 4 4 4 4 4 6 6 6 10 10 10 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 29 29 29 32 32 32 35 35 35 38 38 38 41 41 41 11 43 45 43 45 45 5 8 27 8 27 27 9 30 30 11 15 15 13 45 45 15 16 16 19 25 25 22 37 37 22 24 25 24 25 25 28 34 34 30 31 39 31 39 39 34 36 36 37 44 44 39 40 40 42 44 44 85.8159 125.2136 116.1743 120.3838 99.2192 106.4199 107.9087 92.9433 144.9136 105.4376 105.5787 88.0171 104.269 97.5172 92.1644 103.2498 118.2095 99.8271 104.609 108.9212 99.4089 93.9154 106.5338 106.4241 103.2061 106.1392 111.2406 104.6461 104.278 89.7168 76.6403 117.0306 129.6249 117.5688 106.1152 106.0417 103.5896 105.2269 97.6631 114.8632 100.7053 98.4765 107.0333 121.1109 112.783 106.7681 121.9242 105.5776 106.2527 119.9328 101.9121 94.0982 125.1879 106.4884 124.5823 102.1865 106.4824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 1 4 6 1 12 10 14 17 20 17 4 6 26 32 20 29 35 1 4 1 4 6 1 12 10 14 17 20 17 4 6 26 32 20 29 35 1 3 7 8 9 11 13 15 16 18 22 25 27 30 34 36 37 39 44 45 3 7 8 9 11 13 15 16 18 22 25 27 30 34 36 37 39 44 45 12 6 29 14 10 41 14 23 38 23 23 26 29 32 35 35 38 41 12 12 6 29 14 10 41 14 23 38 23 23 26 29 32 35 35 38 41 12 6 4 1 11 9 6 4 3 2 1 3 16 2 1 4 2 17 1 2 6 4 1 11 9 6 4 3 2 1 3 16 2 1 4 2 17 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 -2 175.1805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4359 183.5221 173.0938 179.1207 170.2694 180.6329 188.3634 168.4664 168.4053 180.7259 168.3477 177.7989 173.3168 173.7617 177.9247 172.2626 167.046 172.3009 176.4389 172.0048 189.9097 189.2068 169.0187 180.4548 197.0754 179.3665 171.2318 169.6051 181.1645 173.6115 179.7895 171.5293 172.0138 182.8176 192.5564 172.7115 178.2102 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 11 11 43 43 45 45 7 7 43 43 45 45 7 7 11 11 43 43 5 5 8 8 27 27 3 3 5 5 8 8 3 3 3 5 5 5 27 27 27 7 7 30 30 7 7 7 9 9 9 2 2 11 11 3 3 45 45 9 9 9 15 15 15 18 18 18 19 19 19 19 19 25 25 21 21 21 37 37 37 21 21 22 22 27 27 28 28 8 8 30 30 31 31 33 33 34 34 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 10 10 10 10 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 26 26 26 26 29 29 29 29 29 29 32 32 32 32 35 35 35 35 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 14 14 14 14 29 29 29 29 29 29 14 14 14 14 41 41 41 41 23 23 23 23 23 23 23 23 23 23 23 23 38 38 38 38 23 23 23 23 23 23 35 35 35 35 32 32 32 32 38 38 38 38 38 38 35 35 35 35 41 41 41 41 9 30 9 30 9 30 2 15 2 15 2 15 3 13 3 13 3 13 13 45 13 45 13 45 28 34 28 34 28 34 30 31 39 30 31 39 30 31 39 15 16 15 16 8 31 39 8 31 39 9 16 9 16 42 44 42 44 22 24 25 22 24 25 16 22 24 16 22 24 39 40 39 40 16 24 25 16 24 25 36 44 36 44 33 36 33 36 18 40 18 40 18 40 37 44 37 44 13 42 13 42 9.5332 -83.1474 -114.5223 152.7971 106.7514 14.0708 119.6826 -0.6377 -110.4114 129.2682 3.7901 -116.5303 17.6648 -90.3287 105.0471 -2.9463 -130.3179 121.6887 179.6513 75.8365 72.9258 -30.889 -15.0601 -118.8749 116.3783 17.1309 -73.7884 -173.0359 30.4798 -68.7676 49.4517 -64.2488 -178.6943 -61.1404 -174.8409 70.7136 -165.6382 80.6613 -33.7842 -20.0857 -127.3591 76.8322 -30.4412 -37.553 72.5089 -156.6319 -142.1525 -32.0905 98.7686 -98.541 8.1769 10.9275 117.6453 102.9814 -17.7808 -146.4611 92.7767 134.7056 -110.7277 34.7896 32.5896 147.1563 -67.3264 -45.7124 -131.2175 103.4582 66.0445 -19.4606 -144.7849 -80.1761 167.2466 33.4895 -79.0878 21.9088 -90.7956 149.897 -80.1999 167.0958 47.7884 172.762 45.5316 -82.3845 150.3852 -108.6612 24.043 146.1244 -81.1714 128.8498 -101.5459 -103.8495 25.7549 25.2392 154.8435 -77.929 41.7396 160.154 -80.1774 91.622 -43.9291 -149.7461 74.7028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00074 0.00086 0.00098 0.00103 0.00108 0.00118 0.00133 0.00138 0.00154 0.00186 0.00204 0.00236 0.00279 0.00282 0.00310 0.00318 0.00349 0.00390 0.00403 0.00422 0.00446 0.00478 0.00493 0.00510 0.00569 0.00600 0.00623 0.00664 0.00684 0.00717 0.00734 0.00761 0.00785 0.00812 0.00814 0.00867 0.00878 0.00935 0.00947 0.01001 0.01014 0.01031 0.01051 0.01072 0.01120 0.01132 0.01161 0.01202 0.01231 0.01247 0.01270 0.01325 0.01360 0.01372 0.01388 0.01435 0.01450 0.01518 0.01536 0.01557 0.01626 0.01658 0.01685 0.01731 0.01807 0.01825 0.01915 0.01934 0.01973 0.02006 0.02095 0.02134 0.02264 0.02382 0.02687 0.02735 0.02963 0.03575 0.03686 0.04118 0.04351 0.04454 0.04555 0.04706 0.04825 0.05217 0.05645 0.05972 0.06221 0.06449 0.06637 0.06913 0.07182 0.07631 0.08198 0.09945 0.11096 0.14526 0.30806 0.38774 0.40691 0.41849 0.42374 0.42684 0.43258 0.43623 0.43998 0.44630 0.44799 0.45080 0.45666 0.45996 0.46135 0.46342 0.46722 0.46974 0.47253 0.47614 0.47713 0.47954 0.48637 0.52432 0.52472 0.52740 0.52807 0.52825 0.52854 0.52868 0.57478 Angle between quadratic step and forces= 68.05 degrees. 1 2 3 0.00130307 0.00000208 0.00000000 0.00000211 0.00000144 0.00000144 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 3.43350 3.52283 1.82300 1.86933 1.84393 3.51537 1.84955 1.82493 1.86949 3.62224 1.84947 1.85696 3.32403 3.26525 3.40777 1.84874 3.48234 1.85165 3.29887 3.43111 1.85311 1.84261 3.56591 1.84942 1.84585 3.28412 3.46974 1.82497 1.85626 3.41342 3.37505 1.82343 1.87032 1.84672 1.84746 3.33027 1.86309 1.85826 3.27533 1.82312 1.86686 3.34692 1.85626 1.85610 3.23893 1.86570 1.82314 1.82299 1.86802 1.49777 2.18539 2.02762 2.10109 1.73170 1.85738 1.88336 1.62217 2.52922 1.84023 1.84270 1.53619 1.81984 1.70200 1.60857 1.80205 2.06314 1.74231 1.82577 1.90103 1.73501 1.63913 1.85937 1.85745 1.80129 1.85248 1.94152 1.82642 1.81999 1.56585 1.33763 2.04257 2.26238 2.05196 1.85206 1.85078 1.80798 1.83656 1.70454 2.00474 1.75764 1.71874 1.86808 2.11378 1.96843 1.86346 2.12798 1.84268 1.85446 2.09322 1.77870 1.64232 2.18494 1.85857 2.17437 1.78349 1.85847 3.05748 3.04448 3.20306 3.02106 3.12625 2.97176 3.15264 3.28756 2.94029 2.93923 3.15426 2.93822 3.10318 3.02495 3.03271 3.10537 3.00655 2.91550 3.00722 3.07944 3.00205 3.31455 3.30228 2.94993 3.14953 3.43962 3.13054 2.98856 2.96017 3.16192 3.03009 3.13792 2.99375 3.00221 3.19077 3.36074 3.01438 3.11035 0.16639 -1.45120 -1.99879 2.66681 1.86316 0.24558 2.08886 -0.01113 -1.92704 2.25616 0.06615 -2.03384 0.30831 -1.57653 1.83342 -0.05142 -2.27448 2.12387 3.13551 1.32360 1.27279 -0.53911 -0.26285 -2.07476 2.03118 0.29899 -1.28785 -3.02005 0.53197 -1.20022 0.86310 -1.12135 -3.11880 -1.06710 -3.05155 1.23419 -2.89093 1.40781 -0.58964 -0.35056 -2.22284 1.34097 -0.53130 -0.65542 1.26552 -2.73374 -2.48103 -0.56009 1.72384 -1.71986 0.14271 0.19072 2.05330 1.79736 -0.31033 -2.55623 1.61926 2.35106 -1.93256 0.60719 0.56880 2.56836 -1.17507 -0.79783 -2.29018 1.80569 1.15269 -0.33965 -2.52697 -1.39934 2.91900 0.58450 -1.38034 0.38238 -1.58468 2.61620 -1.39975 2.91637 0.83406 3.01526 0.79468 -1.43788 2.62472 -1.89650 0.41963 2.55035 -1.41671 2.24885 -1.77231 -1.81252 0.44951 0.44051 2.70253 -1.36012 0.72849 2.79521 -1.39936 1.59911 -0.76671 -2.61356 1.30381 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 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 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00081 -0.00009 0.00001 0.00004 0.00001 0.00006 0.00003 -0.00000 0.00010 0.00120 0.00009 -0.00000 -0.00127 -0.00106 0.00050 -0.00002 0.00023 -0.00001 -0.00026 0.00027 0.00002 0.00006 -0.00051 -0.00002 0.00002 -0.00028 0.00064 0.00003 -0.00007 0.00106 0.00108 -0.00000 0.00006 -0.00003 -0.00000 -0.00021 0.00013 -0.00002 -0.00090 0.00002 0.00004 0.00045 -0.00007 -0.00008 0.00049 0.00008 0.00000 -0.00001 -0.00009 0.00196 -0.00205 -0.00282 0.00406 0.00047 -0.00002 -0.00036 -0.00067 0.00003 0.00003 0.00083 -0.00096 -0.00018 0.00093 0.00036 0.00001 -0.00050 -0.00109 0.00011 0.00064 0.00007 0.00066 -0.00123 0.00006 -0.00007 -0.00108 0.00039 -0.00007 -0.00107 0.00046 -0.00081 -0.00033 -0.00009 0.00122 0.00028 0.00007 0.00008 0.00006 -0.00012 -0.00073 0.00073 0.00089 -0.00003 -0.00010 -0.00060 -0.00001 0.00175 0.00010 0.00016 0.00017 -0.00014 0.00004 -0.00030 -0.00004 0.00024 0.00016 0.00013 0.00055 0.00089 -0.00012 -0.00040 -0.00066 -0.00020 0.00045 0.00089 -0.00037 -0.00069 0.00042 0.00041 0.00028 0.00020 -0.00078 -0.00087 0.00057 -0.00021 -0.00051 0.00001 -0.00120 -0.00023 0.00036 -0.00036 -0.00001 -0.00036 -0.00054 -0.00043 -0.00066 -0.00015 0.00001 0.00002 0.00030 -0.00029 0.00063 -0.00009 0.00020 0.00090 0.00141 0.00086 -0.00457 -0.00512 0.00271 0.00216 -0.00236 -0.00146 -0.00170 -0.00081 0.00036 0.00125 -0.00207 -0.00236 0.00005 -0.00025 0.00467 0.00437 0.00008 -0.00034 0.00028 -0.00014 0.00260 0.00218 -0.00213 -0.00210 0.00043 0.00046 0.00022 0.00024 -0.00015 -0.00032 -0.00006 0.00055 0.00038 0.00064 -0.00001 -0.00018 0.00008 -0.00107 -0.00115 -0.00008 -0.00015 -0.00056 0.00006 -0.00094 -0.00050 0.00013 -0.00087 0.00221 0.00138 0.00134 0.00052 0.00014 -0.00037 0.00082 0.00031 0.00096 0.00194 0.00149 0.00040 0.00137 0.00093 -0.00154 -0.00088 -0.00245 -0.00193 -0.00127 -0.00284 0.00059 0.00076 0.00064 0.00081 -0.00192 -0.00092 -0.00211 -0.00082 0.00018 -0.00102 0.00083 0.00042 0.00079 0.00039 -0.00225 0.00000 -0.00235 -0.00009 0.00038 0.00015 0.00004 -0.00019 -0.00065 -0.00088 0.00052 0.00105 -0.00069 -0.00015 0.00096 0.00048 0.00114 0.00066 -0.00081 -0.00009 0.00001 0.00004 0.00001 0.00006 0.00003 -0.00000 0.00010 0.00120 0.00009 -0.00000 -0.00127 -0.00106 0.00050 -0.00002 0.00023 -0.00001 -0.00026 0.00027 0.00002 0.00006 -0.00051 -0.00002 0.00002 -0.00028 0.00064 0.00003 -0.00007 0.00106 0.00108 -0.00000 0.00006 -0.00003 -0.00000 -0.00021 0.00013 -0.00002 -0.00090 0.00002 0.00004 0.00045 -0.00007 -0.00008 0.00049 0.00008 0.00000 -0.00001 -0.00009 0.00196 -0.00207 -0.00282 0.00406 0.00047 -0.00003 -0.00036 -0.00067 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2.02480 2.10516 1.73217 1.85735 1.88300 1.62150 2.52925 1.84026 1.84352 1.53523 1.81965 1.70293 1.60893 1.80206 2.06264 1.74122 1.82588 1.90167 1.73508 1.63979 1.85814 1.85751 1.80122 1.85140 1.94191 1.82635 1.81892 1.56632 1.33682 2.04224 2.26230 2.05318 1.85234 1.85085 1.80806 1.83661 1.70442 2.00401 1.75837 1.71963 1.86805 2.11368 1.96784 1.86344 2.12973 1.84278 1.85462 2.09339 1.77856 1.64236 2.18464 1.85854 2.17462 1.78366 1.85860 3.05803 3.04537 3.20295 3.02065 3.12559 2.97156 3.15309 3.28845 2.93992 2.93854 3.15469 2.93863 3.10346 3.02515 3.03193 3.10451 3.00712 2.91529 3.00670 3.07945 3.00085 3.31432 3.30264 2.94957 3.14952 3.43925 3.13000 2.98813 2.95951 3.16176 3.03010 3.13794 2.99405 3.00192 3.19140 3.36066 3.01458 3.11126 0.16779 -1.45033 -2.00336 2.66170 1.86587 0.24774 2.08650 -0.01260 -1.92874 2.25535 0.06651 -2.03259 0.30624 -1.57889 1.83347 -0.05167 -2.26981 2.12824 3.13559 1.32326 1.27308 -0.53925 -0.26025 -2.07258 2.02905 0.29689 -1.28742 -3.01958 0.53219 -1.19998 0.86295 -1.12167 -3.11887 -1.06655 -3.05117 1.23482 -2.89094 1.40763 -0.58957 -0.35164 -2.22399 1.34090 -0.53145 -0.65599 1.26558 -2.73468 -2.48152 -0.55996 1.72297 -1.71766 0.14410 0.19207 2.05382 1.79750 -0.31070 -2.55541 1.61957 2.35202 -1.93063 0.60868 0.56920 2.56974 -1.17414 -0.79937 -2.29105 1.80324 1.15076 -0.34092 -2.52981 -1.39875 2.91976 0.58514 -1.37953 0.38046 -1.58560 2.61408 -1.40057 2.91655 0.83305 3.01609 0.79510 -1.43709 2.62511 -1.89875 0.41963 2.54801 -1.41680 2.24923 -1.77216 -1.81248 0.44932 0.43986 2.70165 -1.35960 0.72954 2.79453 -1.39951 1.60007 -0.76622 -2.61242 1.30447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.005161 0.001303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.935794e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1467.5563485040 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) -0.0503921922 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.110679 0.000000 3.185154 3.960749 0.000000 4.454832 5.139389 1.860254 0.000000 4.704425 5.872723 2.344776 0.965712 0.000000 2.786600 4.232443 4.465940 4.664828 4.848298 0.000000 1.816932 3.725430 3.898067 4.455943 4.651476 0.978697 0.000000 4.046031 4.698581 2.151333 0.989290 1.555607 3.808823 3.725988 0.000000 3.123932 3.834534 4.888207 5.151305 5.481104 0.982660 1.548402 4.254866 0.000000 2.831105 0.975766 4.436367 5.564429 6.211459 3.724887 3.242984 5.008378 3.234468 0.000000 1.864201 1.531928 3.920316 5.139672 5.675213 3.172143 2.506437 4.607230 2.907284 0.978314 0.000000 2.728890 3.487289 0.978741 2.835493 3.281271 4.586271 3.862202 3.019257 4.938145 3.968517 3.418756 0.000000 3.004704 2.784631 1.549776 3.191458 3.845940 4.759756 4.085377 3.272983 4.921015 3.442648 3.112522 0.979848 0.000000 4.159788 3.426933 5.750088 6.096411 6.639784 2.773412 3.110410 5.211065 1.803316 2.797038 3.045845 5.703290 5.374096 0.000000 3.623387 2.459240 5.173338 5.755537 6.367329 2.956648 2.993398 4.957786 2.110704 1.842773 2.228968 5.016172 4.598705 0.980622 0.000000 4.755128 3.759307 5.835267 5.931917 6.525084 3.167432 3.634171 5.022816 2.281118 3.342996 3.673846 5.919613 5.541767 0.975069 1.566233 0.000000 7.407586 6.348486 6.548613 5.547612 6.155814 5.784691 6.346536 4.860806 5.465665 6.531591 6.798954 7.142357 6.790087 5.120708 5.370995 4.201403 0.000000 7.125496 6.484622 6.196336 5.020467 5.516710 5.382988 5.981154 4.316979 5.214983 6.633378 6.760579 6.870779 6.648716 5.198668 5.485676 4.351483 0.978673 0.000000 7.295429 6.048444 6.106799 5.134289 5.828738 6.019535 6.450800 4.567444 5.732807 6.372977 6.665172 6.703413 6.292134 5.382181 5.458211 4.506976 0.976783 1.532543 0.000000 6.149945 3.637839 6.334899 6.563012 7.418160 5.597340 5.739916 5.909496 4.832489 3.814529 4.609769 6.337878 5.584390 3.423549 3.123076 2.897590 4.270136 4.903080 4.098793 0.000000 5.673874 3.093358 6.284790 6.747095 7.572921 5.309937 5.366752 6.080337 4.493210 3.125970 3.995463 6.156676 5.409099 2.974118 2.545093 2.712043 5.021689 5.558449 4.902265 0.965733 0.000000 6.201398 4.087726 6.486697 6.515703 7.310544 5.201127 5.504493 5.763758 4.411597 4.110374 4.795916 6.587115 5.936884 3.002729 2.982971 2.278838 3.639163 4.257258 3.673333 0.982288 1.541832 0.000000 6.331196 5.038679 6.669131 6.325578 6.968850 4.578856 5.169415 5.443087 3.868654 4.890499 5.310618 6.949668 6.510260 2.855187 3.317848 1.886999 2.727435 3.150391 3.210773 2.744971 3.145439 1.785998 0.000000 7.116831 5.880575 7.601410 7.206313 7.808111 5.178246 5.850328 6.306095 4.440713 5.654615 6.088256 7.883447 7.458789 3.369889 3.979853 2.479278 3.131099 3.583624 3.773762 3.369793 3.742833 2.390822 0.964919 0.000000 6.603551 5.389863 6.486614 5.902115 6.545132 4.863966 5.458584 5.062479 4.307971 5.381142 5.740357 6.889352 6.476333 3.597592 3.965037 2.631070 1.737882 2.218917 2.281298 3.121327 3.710723 2.269506 0.989733 1.561554 0.000000 6.910122 6.746769 4.533650 2.876900 3.278940 6.276482 6.443160 2.936314 6.525712 7.229219 7.106684 5.440649 5.436402 7.050355 6.918429 6.494029 4.063086 3.541118 3.539300 6.627318 7.183036 6.432278 6.012561 6.748239 5.219407 0.000000 6.106704 6.162982 3.601427 1.916804 2.366642 5.739666 5.790359 2.126407 6.066534 6.651820 6.441970 4.531286 4.610406 6.727280 6.515032 6.288624 4.528554 3.995046 4.014342 6.553439 6.996665 6.421102 6.096329 6.903448 5.415217 0.977240 0.000000 6.821377 6.798971 4.821951 3.126263 3.434347 5.804975 6.105737 2.906754 6.051945 7.162914 7.025150 5.726533 5.756627 6.626596 6.624141 6.035528 3.519474 2.832543 3.211524 6.494020 7.044395 6.159853 5.488482 6.157565 4.679498 0.977633 1.536141 0.000000 3.977440 4.264297 3.364986 2.707352 3.189962 2.744435 3.024527 1.727895 2.941974 4.345017 4.093896 3.955077 3.967316 3.748205 3.717015 3.444543 3.757228 3.264315 3.732032 4.798005 4.964769 4.443130 3.850705 4.672128 3.572916 3.588284 3.156143 3.174389 0.000000 3.359107 4.068077 3.572120 3.283970 3.632825 1.759003 2.121879 2.321667 2.047015 3.940718 3.573799 3.994501 4.078669 3.181765 3.222702 3.090810 4.397089 3.932889 4.498575 4.945547 4.938825 4.558274 3.918980 4.683223 3.870760 4.542566 4.057630 4.094825 0.985902 0.000000 4.048657 3.609484 3.380433 2.997173 3.696541 3.155879 3.329638 2.140992 3.085873 3.809108 3.754614 3.855825 3.625838 3.426002 3.246401 3.038370 3.442467 3.198649 3.273418 3.904150 4.113747 3.651602 3.380295 4.292201 3.131049 3.688198 3.310917 3.422620 0.983349 1.583337 0.000000 7.149526 5.782713 5.272613 4.365626 5.169593 6.558393 6.738456 4.130223 6.399065 6.360203 6.617179 5.882879 5.418500 6.187293 5.974839 5.469647 2.830123 3.054286 1.874801 4.551535 5.305626 4.512159 4.618348 5.354576 3.845668 2.739110 3.129042 2.975946 3.990120 4.897768 3.424661 0.000000 7.872029 6.318878 5.821230 4.985073 5.794613 7.463746 7.592602 4.889115 7.290441 6.978290 7.286729 6.395213 5.875792 6.995791 6.724297 6.283912 3.580851 3.895163 2.610386 5.007702 5.795930 5.091312 5.385998 6.085531 4.631365 3.248144 3.682677 3.659390 4.908065 5.814314 4.312284 0.964754 0.000000 7.013740 6.063590 4.878497 3.705217 4.424922 6.426851 6.596318 3.572587 6.415511 6.626732 6.742821 5.608693 5.293601 6.479356 6.285388 5.814157 3.149575 3.063185 2.324544 5.294190 5.973149 5.198527 5.096298 5.847550 4.291302 1.762304 2.228308 2.126257 3.722034 4.691992 3.366967 0.987902 1.567363 0.000000 4.802905 3.079706 3.856348 3.853624 4.759468 4.583751 4.574773 3.335842 4.267838 3.618695 3.944474 4.122230 3.488457 3.907923 3.443667 3.452307 3.613780 3.813923 3.096161 2.787332 3.154000 2.941368 3.525044 4.475353 3.305678 4.162368 3.901299 4.208819 2.770428 3.294315 1.804008 2.743610 3.395228 3.119136 0.000000 5.641088 4.024608 4.251186 3.891513 4.804210 5.287501 5.352962 3.477158 5.028930 4.598732 4.907403 4.664544 4.074938 4.706695 4.344914 4.122013 3.151037 3.396656 2.436339 3.230270 3.806574 3.326406 3.770159 4.667409 3.307767 3.546760 3.469895 3.669486 3.082494 3.808544 2.225507 1.771116 2.423779 2.247785 0.982288 0.000000 5.178093 3.028205 4.703291 4.806996 5.693473 4.819159 4.872129 4.225860 4.310354 3.469812 4.005322 4.850628 4.146378 3.536674 3.093857 3.018228 3.617427 4.016995 3.206283 1.806306 2.248514 2.051851 3.005866 3.914132 2.965898 4.986158 4.816420 4.954483 3.386142 3.755072 2.411040 3.202005 3.782433 3.778670 0.982206 1.571518 0.000000 6.617225 6.763278 5.488733 4.018830 4.239744 4.881355 5.450340 3.364668 5.057455 6.884243 6.748636 6.295114 6.335521 5.656142 5.915903 5.021913 2.794526 1.836106 3.040196 6.130601 6.622448 5.547368 4.406127 4.914341 3.661098 2.826996 3.118553 1.876347 2.700943 3.377804 3.156853 3.814879 4.684752 3.334788 4.389660 4.088479 4.902801 0.000000 5.636635 5.881953 4.702365 3.420522 3.702211 3.953039 4.480614 2.621568 4.152300 5.968694 5.788127 5.454962 5.505457 4.853648 5.060483 4.310565 2.978626 2.145953 3.159204 5.601699 5.986518 5.061150 4.022063 4.647923 3.423709 2.970273 2.966181 2.167590 1.733232 2.396238 2.300233 3.808565 4.740983 3.385045 3.762275 3.653808 4.309862 0.987285 0.000000 6.959405 7.418652 6.047343 4.559058 4.600263 4.997767 5.650759 3.904697 5.259997 7.447071 7.238327 6.856120 6.993535 6.024612 6.389136 5.444665 3.493692 2.518658 3.892103 6.871642 7.312742 6.218389 4.899502 5.290309 4.231122 3.558014 3.811144 2.588590 3.234551 3.716048 3.855308 4.770779 5.626110 4.266686 5.247064 5.017072 5.730296 0.964765 1.564028 0.000000 3.943008 1.890955 3.160560 4.332052 5.175428 5.278203 4.757521 4.208867 5.093641 2.844451 3.073980 2.786326 1.815667 4.907018 4.027662 4.965730 6.293102 6.417582 5.733665 4.198396 4.029532 4.769603 5.770091 6.700825 5.817573 5.821829 5.212462 6.132389 4.365334 4.548385 3.648537 4.895825 5.243422 5.107666 2.681829 3.345464 3.019807 6.616449 5.840600 7.396695 0.000000 4.831423 2.594780 3.850218 4.980201 5.844764 6.234327 5.717013 4.966103 6.014785 3.568430 3.906826 3.464587 2.493109 5.684789 4.792102 5.697967 6.769388 6.979890 6.122355 4.475006 4.359317 5.177323 6.356668 7.268811 6.376178 6.250495 5.697220 6.661189 5.205055 5.461670 4.439932 5.104818 5.281290 5.395128 3.205612 3.703464 3.449644 7.292339 6.581108 8.119925 0.964687 0.000000 0.964690 3.780495 3.767260 5.148773 5.291781 3.470766 2.500652 4.838864 3.855687 3.457517 2.495010 3.193317 3.574935 4.910453 4.386715 5.588887 8.366110 8.066789 8.257927 6.997711 6.457342 7.079704 7.233141 7.990426 7.541187 7.738679 6.897229 7.671982 4.890244 4.244368 5.005663 8.074089 8.775595 7.914924 5.730747 6.570030 6.092683 7.487685 6.512696 7.779484 4.607751 5.426856 0.000000 4.213044 2.155946 3.208438 3.963536 4.873856 5.007992 4.654969 3.728097 4.778790 3.023413 3.319155 3.122209 2.243112 4.522648 3.747810 4.404326 5.321944 5.474432 4.746916 3.559652 3.577598 4.050634 4.973050 5.917353 4.929702 5.071514 4.561983 5.335368 3.714206 4.036150 2.895858 3.963074 4.370948 4.226932 1.713970 2.362789 2.144154 5.785213 5.060034 6.605132 0.988511 1.564893 5.008755 0.000000 0.989208 3.060508 2.261289 3.726367 4.022072 3.315297 2.421856 3.483654 3.692744 3.095073 2.246034 1.745687 2.137005 4.658229 4.043941 5.107368 7.252761 6.960704 7.024938 6.163779 5.790057 6.287860 6.498747 7.353978 6.645211 6.307600 5.452110 6.337906 3.785267 3.389923 3.814415 6.646957 7.312061 6.454482 4.450196 5.211933 4.969806 6.398196 5.445556 6.817945 3.390878 4.253368 1.564819 3.700158 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:3.5914,-1.0602,-1.0342;2.7517,.6995,1.3896;1.4794,-2.9304,.4447;-.2502,-3.1567,-.2017;-.2197,-3.8154,-.9072;1.766,.2282,-2.6994;2.4645,-.2444,-2.2029;-.2483,-2.2799,-.6599;1.7327,1.1178,-2.2833;3.1324,1.1823,.6319;3.3885,.4667,.0159;2.3771,-2.7114,.7675;2.2319,-2.0353,1.4617;1.5704,2.5705,-1.2273;1.9912,2.1385,-.454;.6225,2.6542,-1.0142;-3.3325,1.4555,-.2578;-3.2962,.7636,-.949;-3.236,.948,.5712;.039,3.09,1.7903;.9788,3.2245,1.6131;-.4027,3.2583,.9292;-1.1823,3.0825,-.668;-1.5316,3.8796,-1.0846;-1.958,2.4834,-.5305;-3.0342,-2.5682,.2216;-2.1111,-2.8844,.1683;-3.1446,-2.0427,-.5954;-.3606,-.6419,-1.1986;.3919,-.337,-1.7579;-.2955,-.1631,-.3421;-2.9108,-.3755,1.8586;-3.302,-.5202,2.7285;-2.9983,-1.225,1.3619;-.3086,.3542,1.3861;-1.2215,.1186,1.6619;-.2083,1.3156,1.5602;-2.9563,-.7456,-1.938;-1.9777,-.6879,-1.8206;-3.1135,-.8364,-2.8855;1.9366,-.5847,2.513;1.9253,-.6007,3.4775;4.4716,-1.3912,-1.2492;1.0344,-.2997,2.2266;3.1831,-1.7257,-.4267; 0.3192454 0.2577383 0.2113867 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= 8.60D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22731202612 -1147.22731203 1 1.143318337947e+03 -5.646455276502e+03 1.888389344762e+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. 13726 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= 6.58D+01 1.30D+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= 1.83D+00 1.39D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 1.85D-02 1.21D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 5.67D-05 6.08D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 9.37D-08 2.25D-05. 71 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.03D-10 6.24D-07. 4 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 7.49D-14 2.19D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 9.76D-16 2.41D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 4.33D-15 5.62D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 1.25D-15 2.73D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 4.54D-15 5.79D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 3.27D-15 4.38D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 2.79D-15 4.47D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 1.29D-15 2.56D-09. 2 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 1.47D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 773 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.081 0.417 170.615 0.950 -0.244 167.718 157.113 -0.124 156.689 0.473 -0.373 157.216 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18658.300S Thu Jul 18 14:55:15 2024 -19.12925 -19.12743 -19.12729 -19.12696 -19.12684 -19.12644 -19.12373 -19.12011 -19.11902 -19.11857 -19.11620 -19.11418 -19.11378 -19.11308 -19.11117 -1.03050 -1.02285 -1.02275 -1.01964 -1.01654 -1.01496 -1.01217 -1.00887 -1.00655 -1.00058 -0.99882 -0.99647 -0.99512 -0.99230 -0.98705 -0.54844 -0.54511 -0.54144 -0.53976 -0.53791 -0.53739 -0.53498 -0.53141 -0.52645 -0.52558 -0.52323 -0.52261 -0.52097 -0.51909 -0.51450 -0.44134 -0.43850 -0.43189 -0.42584 -0.41852 -0.40969 -0.40710 -0.39861 -0.39515 -0.39385 -0.39127 -0.38565 -0.37711 -0.37267 -0.36454 -0.33023 -0.32994 -0.32800 -0.32742 -0.32646 -0.32457 -0.32371 -0.32303 -0.32077 -0.31931 -0.31830 -0.31725 -0.31590 -0.31467 -0.30990 -0.00215 0.02775 0.02974 0.04020 0.05731 0.06068 0.06652 0.07521 0.08147 0.09966 0.10166 0.10684 0.10802 0.11201 0.11588 0.11824 0.12445 0.13306 0.14131 0.14432 0.14848 0.15102 0.15250 0.15563 0.16131 0.16604 0.16899 0.17480 0.18012 0.18105 0.19354 0.19627 0.19901 0.20379 0.20477 0.20721 0.20819 0.21218 0.21442 0.21843 0.22437 0.23083 0.23350 0.23876 0.24076 0.24451 0.24967 0.25075 0.25367 0.25557 0.25971 0.26192 0.26914 0.27322 0.27527 0.28031 0.28087 0.28168 0.28442 0.28656 0.28941 0.29314 0.29691 0.29746 0.29820 0.30051 0.30508 0.31222 0.31924 0.32494 0.33606 0.34109 0.35309 0.36107 0.37142 0.38328 0.39351 0.43340 0.43986 0.44193 0.45140 0.45764 0.46029 0.47279 0.48662 0.48755 0.50242 0.50606 0.51350 0.51753 0.52949 0.53732 0.53984 0.54653 0.55210 0.55932 0.56658 0.57512 0.57788 0.58832 0.58970 0.60319 0.60544 0.61558 0.61758 0.62329 0.63126 0.63995 0.64192 0.64511 0.65524 0.66198 0.68051 0.68297 0.69139 0.69841 0.70413 0.72180 0.74165 0.76241 0.93310 0.93987 0.94462 0.96146 0.97013 0.97996 0.98700 0.98780 0.99308 1.00034 1.00477 1.01831 1.02007 1.02609 1.03508 1.04031 1.04282 1.04526 1.05425 1.05947 1.06460 1.06933 1.07083 1.07657 1.08287 1.08539 1.09052 1.09326 1.09751 1.10340 1.11049 1.11462 1.11872 1.12502 1.13301 1.13546 1.13954 1.14452 1.15357 1.15553 1.16718 1.17564 1.19759 1.22347 1.23326 1.25361 1.26293 1.27013 1.27205 1.27695 1.28727 1.29222 1.30376 1.31013 1.31421 1.32562 1.32978 1.33275 1.34447 1.34946 1.35757 1.36414 1.37055 1.38056 1.38851 1.39990 1.40404 1.41189 1.41620 1.42304 1.42950 1.44268 1.45475 1.46014 1.46240 1.46796 1.47842 1.48460 1.48952 1.49457 1.50798 1.51644 1.52606 1.55477 1.55907 1.56055 1.57318 1.57844 1.58747 1.59255 1.59529 1.61092 1.61683 1.62612 1.63622 1.64027 1.66131 1.68017 1.68227 1.68825 1.69062 1.69577 1.70653 1.71902 1.72934 1.73136 1.74673 1.74841 1.76010 1.77206 1.77291 1.78787 1.80369 1.80982 1.81598 1.82708 1.83156 1.85349 1.87591 1.91420 2.02753 2.04307 2.04408 2.05275 2.06111 2.06374 2.07069 2.17638 2.19816 2.19935 2.22260 2.24044 2.25629 2.29361 2.31035 2.31951 2.32528 2.33547 2.34669 2.35379 2.36721 2.37390 2.39224 2.39820 2.41468 2.43015 2.44553 2.46983 2.48918 2.49992 2.53538 2.54157 2.55217 2.55781 2.59145 2.61366 2.64289 2.65729 2.67988 2.68299 2.70276 2.71683 2.72997 2.73676 2.74235 2.74910 2.75716 2.75929 2.77000 2.77968 2.78451 2.78699 2.81129 2.82403 2.83551 2.85093 2.86963 2.88475 2.91324 2.94985 3.07056 3.07561 3.07788 3.08505 3.08733 3.09702 3.10068 3.10571 3.10705 3.11204 3.11625 3.11784 3.12267 3.12986 3.13272 3.13972 3.14561 3.14944 3.15566 3.15860 3.16615 3.17118 3.17629 3.18554 3.18821 3.19591 3.20310 3.20488 3.20896 3.21684 3.29451 3.30141 3.30828 3.31779 3.31953 3.32261 3.33359 3.33620 3.33928 3.35105 3.35716 3.37040 3.38010 3.38505 3.39724 3.68604 3.70264 3.70611 3.71113 3.72401 3.72579 3.73013 3.74401 3.74797 3.75429 3.75737 3.76355 3.78387 3.79866 3.81774 3.91031 3.91680 3.91995 3.92081 3.92625 3.93211 3.93523 3.94553 3.94750 3.95057 3.95954 3.96804 3.97283 3.99716 4.01499 5.01325 5.01908 5.02197 5.02394 5.03005 5.03179 5.03881 5.03925 5.04675 5.05349 5.06510 5.07282 5.12899 5.15261 5.22437 5.36690 5.38281 5.39924 5.41403 5.42765 5.43812 5.44525 5.45866 5.45975 5.46956 5.49429 5.51320 5.53271 5.56037 5.59438 5.65637 5.66052 5.66807 5.67714 5.68239 5.68615 5.69109 5.70726 5.71361 5.72967 5.74776 5.75653 5.77914 5.78852 5.79540 49.88580 49.88965 49.90224 49.90383 49.91100 49.91576 49.92412 49.92933 49.93471 49.93680 49.94959 49.96391 49.97368 49.97603 49.99671 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 -0.767255 0.362632 0.398267 -0.786182 0.330593 -0.811368 0.398614 0.437640 0.401136 -0.726607 0.376028 -0.766617 0.385159 -0.806896 0.379594 0.425189 -0.727119 0.368309 0.363980 -0.725367 0.311026 0.412288 -0.785819 0.348674 0.412601 -0.704638 0.373516 0.342502 -0.805544 0.467236 0.363000 -0.778648 0.361078 0.393345 -0.845549 0.459204 0.428272 -0.736610 0.384915 0.353465 -0.752968 0.348902 0.353608 0.392764 0.393650 -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 -0.019997 -0.017949 -0.011618 0.012053 0.016809 -0.002113 0.005170 -0.002053 -0.024545 0.011380 0.024692 -0.024225 0.041927 0.001770 -0.011303 -0.00000 -1.06249619e+00 -1.13867743e+00 6.45902600e-01 1.70081037e+02 4.17221085e-01 1.70615152e+02 9.49780433e-01 -2.44051789e-01 1.67718351e+02 -10.7560 -8.3125 -0.0005 0.0007 0.0009 1.1855 34.6628 38.6024 38.8538 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2690 38.4902 38.7939 44.9579 50.0103 51.8737 55.3552 58.6213 62.3162 64.2655 66.5136 74.0218 77.8902 85.5850 89.9583 98.1777 132.4829 140.2179 144.4026 156.3536 163.4851 170.8900 171.9707 178.1266 184.9153 191.1784 199.1979 207.5351 212.1539 213.9043 220.5966 225.1548 232.6913 235.3363 240.4134 244.4239 247.7707 250.1722 256.2064 258.1569 264.9675 279.7606 288.3388 299.8328 318.0620 327.9652 413.0845 417.8277 432.2169 438.9704 444.6174 455.3662 459.6877 493.4949 503.5832 535.7988 552.0927 557.0851 563.6650 583.3369 589.1675 596.9374 604.7424 622.9097 625.7920 634.5295 647.0666 647.9487 661.1709 671.8755 685.7889 697.3986 736.0398 750.5850 768.4603 783.9718 801.8945 816.9332 827.5520 834.9587 839.5635 841.3696 900.0807 907.8514 1588.3635 1602.0945 1603.5009 1606.1007 1609.2676 1614.0421 1616.1993 1628.2869 1631.2776 1637.0561 1642.9413 1651.4227 1656.6168 1658.1605 1661.0036 3277.0136 3280.5958 3289.7817 3297.9987 3311.6187 3323.4645 3376.9388 3409.8280 3433.9611 3440.1321 3472.7024 3482.0868 3486.4733 3496.9493 3526.2612 3526.9613 3528.6063 3549.3943 3552.4011 3582.2434 3587.5613 3597.9054 3611.8276 3820.1085 3821.8081 3831.6676 3834.4877 3834.9695 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF175/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/ CONF175 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 1467.5563485040 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) -0.0503921922 PCM SMD-Coulomb. 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0.3192454 0.2577383 0.2113867 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= 8.60D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22731202608 -1147.22731203 1 1.143318263278e+03 -5.646455257382e+03 1.888389400311e+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. PT232.300S Thu Jul 18 14:55:31 2024 -19.12925 -19.12743 -19.12728 -19.12696 -19.12683 -19.12644 -19.12373 -19.12011 -19.11902 -19.11857 -19.11619 -19.11418 -19.11379 -19.11308 -19.11117 -1.03050 -1.02285 -1.02275 -1.01964 -1.01654 -1.01496 -1.01217 -1.00887 -1.00655 -1.00058 -0.99882 -0.99647 -0.99512 -0.99230 -0.98705 -0.54844 -0.54511 -0.54144 -0.53976 -0.53791 -0.53739 -0.53498 -0.53141 -0.52645 -0.52558 -0.52323 -0.52261 -0.52097 -0.51909 -0.51450 -0.44133 -0.43850 -0.43189 -0.42584 -0.41852 -0.40969 -0.40710 -0.39861 -0.39515 -0.39384 -0.39127 -0.38565 -0.37711 -0.37267 -0.36454 -0.33023 -0.32994 -0.32799 -0.32742 -0.32646 -0.32457 -0.32371 -0.32303 -0.32077 -0.31931 -0.31830 -0.31725 -0.31590 -0.31467 -0.30990 -0.00215 0.02775 0.02974 0.04020 0.05731 0.06068 0.06652 0.07521 0.08147 0.09966 0.10166 0.10684 0.10802 0.11201 0.11588 0.11824 0.12445 0.13306 0.14131 0.14432 0.14848 0.15102 0.15250 0.15563 0.16131 0.16604 0.16899 0.17480 0.18012 0.18105 0.19354 0.19627 0.19901 0.20379 0.20477 0.20721 0.20819 0.21218 0.21442 0.21843 0.22437 0.23083 0.23350 0.23876 0.24076 0.24451 0.24967 0.25075 0.25367 0.25557 0.25971 0.26192 0.26914 0.27322 0.27527 0.28031 0.28087 0.28168 0.28442 0.28656 0.28941 0.29314 0.29691 0.29746 0.29821 0.30051 0.30508 0.31222 0.31924 0.32494 0.33606 0.34109 0.35309 0.36107 0.37142 0.38328 0.39351 0.43340 0.43986 0.44193 0.45140 0.45764 0.46029 0.47279 0.48662 0.48755 0.50242 0.50606 0.51350 0.51753 0.52949 0.53732 0.53984 0.54653 0.55210 0.55932 0.56658 0.57512 0.57788 0.58832 0.58970 0.60319 0.60544 0.61558 0.61758 0.62329 0.63126 0.63995 0.64192 0.64511 0.65524 0.66198 0.68051 0.68297 0.69139 0.69841 0.70413 0.72180 0.74165 0.76241 0.93310 0.93987 0.94462 0.96146 0.97013 0.97996 0.98700 0.98780 0.99308 1.00034 1.00477 1.01831 1.02007 1.02609 1.03508 1.04031 1.04282 1.04526 1.05425 1.05947 1.06460 1.06933 1.07083 1.07657 1.08287 1.08539 1.09052 1.09326 1.09751 1.10340 1.11049 1.11462 1.11872 1.12502 1.13301 1.13546 1.13954 1.14452 1.15357 1.15553 1.16718 1.17564 1.19759 1.22347 1.23326 1.25361 1.26293 1.27013 1.27205 1.27695 1.28727 1.29222 1.30376 1.31013 1.31421 1.32562 1.32978 1.33275 1.34447 1.34946 1.35757 1.36414 1.37055 1.38056 1.38851 1.39990 1.40404 1.41189 1.41620 1.42304 1.42950 1.44268 1.45475 1.46014 1.46240 1.46796 1.47842 1.48460 1.48952 1.49457 1.50798 1.51644 1.52606 1.55477 1.55907 1.56055 1.57318 1.57844 1.58747 1.59255 1.59529 1.61092 1.61683 1.62612 1.63622 1.64027 1.66131 1.68017 1.68227 1.68825 1.69062 1.69577 1.70653 1.71902 1.72934 1.73136 1.74673 1.74841 1.76010 1.77206 1.77291 1.78787 1.80369 1.80982 1.81598 1.82708 1.83156 1.85349 1.87591 1.91420 2.02753 2.04307 2.04408 2.05275 2.06111 2.06374 2.07069 2.17638 2.19816 2.19935 2.22260 2.24044 2.25629 2.29361 2.31035 2.31951 2.32528 2.33547 2.34669 2.35379 2.36721 2.37390 2.39224 2.39820 2.41468 2.43015 2.44553 2.46983 2.48918 2.49992 2.53538 2.54157 2.55217 2.55781 2.59145 2.61367 2.64289 2.65729 2.67988 2.68299 2.70276 2.71683 2.72997 2.73676 2.74235 2.74910 2.75716 2.75929 2.77000 2.77968 2.78451 2.78699 2.81129 2.82403 2.83551 2.85093 2.86963 2.88475 2.91324 2.94985 3.07056 3.07561 3.07788 3.08505 3.08733 3.09702 3.10068 3.10571 3.10705 3.11204 3.11625 3.11784 3.12267 3.12986 3.13272 3.13972 3.14561 3.14944 3.15566 3.15860 3.16615 3.17118 3.17629 3.18554 3.18821 3.19591 3.20310 3.20488 3.20896 3.21684 3.29451 3.30141 3.30828 3.31779 3.31953 3.32261 3.33359 3.33620 3.33928 3.35105 3.35716 3.37040 3.38010 3.38505 3.39724 3.68604 3.70264 3.70611 3.71113 3.72401 3.72579 3.73013 3.74401 3.74797 3.75430 3.75737 3.76355 3.78387 3.79866 3.81774 3.91031 3.91680 3.91995 3.92081 3.92625 3.93211 3.93523 3.94554 3.94750 3.95057 3.95954 3.96804 3.97283 3.99716 4.01499 5.01325 5.01909 5.02197 5.02394 5.03005 5.03179 5.03881 5.03925 5.04675 5.05349 5.06510 5.07282 5.12900 5.15261 5.22437 5.36690 5.38281 5.39924 5.41403 5.42765 5.43812 5.44525 5.45866 5.45975 5.46956 5.49429 5.51320 5.53271 5.56037 5.59438 5.65637 5.66052 5.66807 5.67714 5.68239 5.68615 5.69109 5.70726 5.71361 5.72967 5.74776 5.75653 5.77914 5.78852 5.79540 49.88580 49.88965 49.90224 49.90383 49.91100 49.91576 49.92412 49.92933 49.93471 49.93680 49.94959 49.96391 49.97368 49.97603 49.99671 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 -0.767253 0.362633 0.398267 -0.786181 0.330593 -0.811369 0.398615 0.437640 0.401136 -0.726609 0.376028 -0.766617 0.385159 -0.806895 0.379593 0.425189 -0.727119 0.368309 0.363980 -0.725366 0.311025 0.412288 -0.785818 0.348673 0.412600 -0.704638 0.373516 0.342502 -0.805542 0.467235 0.362999 -0.778647 0.361078 0.393345 -0.845549 0.459204 0.428272 -0.736610 0.384915 0.353465 -0.752967 0.348901 0.353607 0.392763 0.393649 -0.00000 -2.7006 -2.8942 1.6417 4.2854 -114.3345 -111.5645 -92.1052 -9.5690 7.0804 7.0937 -8.3331 -5.5631 13.8962 -9.5690 7.0804 7.0937 65.2888 20.5753 79.0151 -21.1238 -26.6672 -13.0844 -62.0745 -46.4252 -61.1980 27.0003 -3301.9277 -2315.9283 -1226.8442 -190.2475 -172.8108 -129.5167 56.7981 195.0101 -34.5897 -1166.3341 -585.0769 -670.6318 78.4378 56.9530 10.9884 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF175 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.227312 RMSD=8.004e-09 Dipole=1.0583643,-1.1746311,0.5854747 Quadrupole=-3.1568923,-7.7146505,10.8715428,7.0989782,-4.258837,4.9883879 PG=C01 [X(H30O15)] 0 1.3375204633 3.5187267904 -0.9639377708 0 -0.4277123915 2.7613384267 1.4828230163 0 3.0544477577 1.2117300444 0.4054167784 0 3.1146238089 -0.5109874185 -0.2939876559 0 3.7559549917 -0.5161318653 -1.0159756705 0 -0.1443051281 1.8602519884 -2.6428648451 0 0.3988804036 2.5008138252 -2.1403937797 0 2.2302294864 -0.4205328785 -0.7279924752 0 -1.0229199896 1.8908926547 -2.203869183 0 -0.8943892952 3.2041809303 0.7491861044 0 -0.1748032426 3.4162854048 0.1212487644 0 2.9216945371 2.114894108 0.7584122673 0 2.2529373201 2.0076687138 1.4664867485 0 -2.4576681159 1.8222640865 -1.1135767037 0 -1.9720278245 2.1815863865 -0.3411391902 0 -2.6175389573 0.8791843549 -0.924363516 0 -1.7462148812 -3.1845644701 -0.3091199763 0 -1.0710293192 -3.1871436909 -1.0175820417 0 -1.2120100282 -3.1563107684 0.5081513506 0 -3.0327485684 0.2524260481 1.8739936038 0 -3.0899751594 1.2050737876 1.7262543349 0 -3.2597217502 -0.1475953312 1.0060325567 0 -3.1912584744 -0.8918499634 -0.6160610701 0 -4.0256313534 -1.1591693209 -1.0203261258 0 -2.658119671 -1.7197153739 -0.5161935674 0 2.2987853548 -3.24581487 0.0688896077 0 2.6920239946 -2.3519347615 0.032296837 0 1.7457530068 -3.2866161238 -0.7362544395 0 0.5759099821 -0.3763838983 -1.2248832198 0 0.3232802921 0.4156160885 -1.7549001106 0 0.1257845183 -0.2959389802 -0.3543138255 0 0.1660391375 -2.9837599089 1.7675494885 0 0.2978883474 -3.4114678095 2.6222029781 0 0.992239029 -3.128878628 1.2457405966 0 -0.3478913253 -0.3158185922 1.3862844569 0 -0.1852320468 -1.253241254 1.6305594244 0 -1.2924845449 -0.1388156319 1.5891210563 0 0.4369471296 -2.9484224215 -2.0375346552 0 0.4668249116 -1.9723897685 -1.8919345165 0 0.4904907288 -3.0847892603 -2.9911112682 0 0.8086976423 1.8064908021 2.5483126477 0 0.8474344909 1.765351153 3.5113430157 0 1.7377470212 4.3734454336 -1.1636920236 0 0.4399084693 0.9408772276 2.2452252598 0 1.9800899318 3.0372727333 -0.3861495492 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:1.3375,3.5187,-.9639;-.4277,2.7613,1.4828;3.0544,1.2117,.4054;3.1146,-.511,-.294;3.756,-.5161,-1.016;-.1443,1.8603,-2.6429;.3989,2.5008,-2.1404;2.2302,-.4205,-.728;-1.0229,1.8909,-2.2039;-.8944,3.2042,.7492;-.1748,3.4163,.1212;2.9217,2.1149,.7584;2.2529,2.0077,1.4665;-2.4577,1.8223,-1.1136;-1.972,2.1816,-.3411;-2.6175,.8792,-.9244;-1.7462,-3.1846,-.3091;-1.071,-3.1871,-1.0176;-1.212,-3.1563,.5082;-3.0327,.2524,1.874;-3.09,1.2051,1.7263;-3.2597,-.1476,1.006;-3.1913,-.8919,-.6161;-4.0256,-1.1592,-1.0203;-2.6581,-1.7197,-.5162;2.2988,-3.2458,.0689;2.692,-2.3519,.0323;1.7458,-3.2866,-.7363;.5759,-.3764,-1.2249;.3233,.4156,-1.7549;.1258,-.2959,-.3543;.166,-2.9838,1.7675;.2979,-3.4115,2.6222;.9922,-3.1289,1.2457;-.3479,-.3158,1.3863;-.1852,-1.2532,1.6306;-1.2925,-.1388,1.5891;.4369,-2.9484,-2.0375;.4668,-1.9724,-1.8919;.4905,-3.0848,-2.9911;.8087,1.8065,2.5483;.8474,1.7654,3.5113;1.7377,4.3734,-1.1637;.4399,.9409,2.2452;1.9801,3.0373,-.3861; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF175/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/ CONF175 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 1467.5563485040 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) -0.0503921922 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.110679 0.000000 3.185154 3.960749 0.000000 4.454832 5.139389 1.860254 0.000000 4.704425 5.872723 2.344776 0.965712 0.000000 2.786600 4.232443 4.465940 4.664828 4.848298 0.000000 1.816932 3.725430 3.898067 4.455943 4.651476 0.978697 0.000000 4.046031 4.698581 2.151333 0.989290 1.555607 3.808823 3.725988 0.000000 3.123932 3.834534 4.888207 5.151305 5.481104 0.982660 1.548402 4.254866 0.000000 2.831105 0.975766 4.436367 5.564429 6.211459 3.724887 3.242984 5.008378 3.234468 0.000000 1.864201 1.531928 3.920316 5.139672 5.675213 3.172143 2.506437 4.607230 2.907284 0.978314 0.000000 2.728890 3.487289 0.978741 2.835493 3.281271 4.586271 3.862202 3.019257 4.938145 3.968517 3.418756 0.000000 3.004704 2.784631 1.549776 3.191458 3.845940 4.759756 4.085377 3.272983 4.921015 3.442648 3.112522 0.979848 0.000000 4.159788 3.426933 5.750088 6.096411 6.639784 2.773412 3.110410 5.211065 1.803316 2.797038 3.045845 5.703290 5.374096 0.000000 3.623387 2.459240 5.173338 5.755537 6.367329 2.956648 2.993398 4.957786 2.110704 1.842773 2.228968 5.016172 4.598705 0.980622 0.000000 4.755128 3.759307 5.835267 5.931917 6.525084 3.167432 3.634171 5.022816 2.281118 3.342996 3.673846 5.919613 5.541767 0.975069 1.566233 0.000000 7.407586 6.348486 6.548613 5.547612 6.155814 5.784691 6.346536 4.860806 5.465665 6.531591 6.798954 7.142357 6.790087 5.120708 5.370995 4.201403 0.000000 7.125496 6.484622 6.196336 5.020467 5.516710 5.382988 5.981154 4.316979 5.214983 6.633378 6.760579 6.870779 6.648716 5.198668 5.485676 4.351483 0.978673 0.000000 7.295429 6.048444 6.106799 5.134289 5.828738 6.019535 6.450800 4.567444 5.732807 6.372977 6.665172 6.703413 6.292134 5.382181 5.458211 4.506976 0.976783 1.532543 0.000000 6.149945 3.637839 6.334899 6.563012 7.418160 5.597340 5.739916 5.909496 4.832489 3.814529 4.609769 6.337878 5.584390 3.423549 3.123076 2.897590 4.270136 4.903080 4.098793 0.000000 5.673874 3.093358 6.284790 6.747095 7.572921 5.309937 5.366752 6.080337 4.493210 3.125970 3.995463 6.156676 5.409099 2.974118 2.545093 2.712043 5.021689 5.558449 4.902265 0.965733 0.000000 6.201398 4.087726 6.486697 6.515703 7.310544 5.201127 5.504493 5.763758 4.411597 4.110374 4.795916 6.587115 5.936884 3.002729 2.982971 2.278838 3.639163 4.257258 3.673333 0.982288 1.541832 0.000000 6.331196 5.038679 6.669131 6.325578 6.968850 4.578856 5.169415 5.443087 3.868654 4.890499 5.310618 6.949668 6.510260 2.855187 3.317848 1.886999 2.727435 3.150391 3.210773 2.744971 3.145439 1.785998 0.000000 7.116831 5.880575 7.601410 7.206313 7.808111 5.178246 5.850328 6.306095 4.440713 5.654615 6.088256 7.883447 7.458789 3.369889 3.979853 2.479278 3.131099 3.583624 3.773762 3.369793 3.742833 2.390822 0.964919 0.000000 6.603551 5.389863 6.486614 5.902115 6.545132 4.863966 5.458584 5.062479 4.307971 5.381142 5.740357 6.889352 6.476333 3.597592 3.965037 2.631070 1.737882 2.218917 2.281298 3.121327 3.710723 2.269506 0.989733 1.561554 0.000000 6.910122 6.746769 4.533650 2.876900 3.278940 6.276482 6.443160 2.936314 6.525712 7.229219 7.106684 5.440649 5.436402 7.050355 6.918429 6.494029 4.063086 3.541118 3.539300 6.627318 7.183036 6.432278 6.012561 6.748239 5.219407 0.000000 6.106704 6.162982 3.601427 1.916804 2.366642 5.739666 5.790359 2.126407 6.066534 6.651820 6.441970 4.531286 4.610406 6.727280 6.515032 6.288624 4.528554 3.995046 4.014342 6.553439 6.996665 6.421102 6.096329 6.903448 5.415217 0.977240 0.000000 6.821377 6.798971 4.821951 3.126263 3.434347 5.804975 6.105737 2.906754 6.051945 7.162914 7.025150 5.726533 5.756627 6.626596 6.624141 6.035528 3.519474 2.832543 3.211524 6.494020 7.044395 6.159853 5.488482 6.157565 4.679498 0.977633 1.536141 0.000000 3.977440 4.264297 3.364986 2.707352 3.189962 2.744435 3.024527 1.727895 2.941974 4.345017 4.093896 3.955077 3.967316 3.748205 3.717015 3.444543 3.757228 3.264315 3.732032 4.798005 4.964769 4.443130 3.850705 4.672128 3.572916 3.588284 3.156143 3.174389 0.000000 3.359107 4.068077 3.572120 3.283970 3.632825 1.759003 2.121879 2.321667 2.047015 3.940718 3.573799 3.994501 4.078669 3.181765 3.222702 3.090810 4.397089 3.932889 4.498575 4.945547 4.938825 4.558274 3.918980 4.683223 3.870760 4.542566 4.057630 4.094825 0.985902 0.000000 4.048657 3.609484 3.380433 2.997173 3.696541 3.155879 3.329638 2.140992 3.085873 3.809108 3.754614 3.855825 3.625838 3.426002 3.246401 3.038370 3.442467 3.198649 3.273418 3.904150 4.113747 3.651602 3.380295 4.292201 3.131049 3.688198 3.310917 3.422620 0.983349 1.583337 0.000000 7.149526 5.782713 5.272613 4.365626 5.169593 6.558393 6.738456 4.130223 6.399065 6.360203 6.617179 5.882879 5.418500 6.187293 5.974839 5.469647 2.830123 3.054286 1.874801 4.551535 5.305626 4.512159 4.618348 5.354576 3.845668 2.739110 3.129042 2.975946 3.990120 4.897768 3.424661 0.000000 7.872029 6.318878 5.821230 4.985073 5.794613 7.463746 7.592602 4.889115 7.290441 6.978290 7.286729 6.395213 5.875792 6.995791 6.724297 6.283912 3.580851 3.895163 2.610386 5.007702 5.795930 5.091312 5.385998 6.085531 4.631365 3.248144 3.682677 3.659390 4.908065 5.814314 4.312284 0.964754 0.000000 7.013740 6.063590 4.878497 3.705217 4.424922 6.426851 6.596318 3.572587 6.415511 6.626732 6.742821 5.608693 5.293601 6.479356 6.285388 5.814157 3.149575 3.063185 2.324544 5.294190 5.973149 5.198527 5.096298 5.847550 4.291302 1.762304 2.228308 2.126257 3.722034 4.691992 3.366967 0.987902 1.567363 0.000000 4.802905 3.079706 3.856348 3.853624 4.759468 4.583751 4.574773 3.335842 4.267838 3.618695 3.944474 4.122230 3.488457 3.907923 3.443667 3.452307 3.613780 3.813923 3.096161 2.787332 3.154000 2.941368 3.525044 4.475353 3.305678 4.162368 3.901299 4.208819 2.770428 3.294315 1.804008 2.743610 3.395228 3.119136 0.000000 5.641088 4.024608 4.251186 3.891513 4.804210 5.287501 5.352962 3.477158 5.028930 4.598732 4.907403 4.664544 4.074938 4.706695 4.344914 4.122013 3.151037 3.396656 2.436339 3.230270 3.806574 3.326406 3.770159 4.667409 3.307767 3.546760 3.469895 3.669486 3.082494 3.808544 2.225507 1.771116 2.423779 2.247785 0.982288 0.000000 5.178093 3.028205 4.703291 4.806996 5.693473 4.819159 4.872129 4.225860 4.310354 3.469812 4.005322 4.850628 4.146378 3.536674 3.093857 3.018228 3.617427 4.016995 3.206283 1.806306 2.248514 2.051851 3.005866 3.914132 2.965898 4.986158 4.816420 4.954483 3.386142 3.755072 2.411040 3.202005 3.782433 3.778670 0.982206 1.571518 0.000000 6.617225 6.763278 5.488733 4.018830 4.239744 4.881355 5.450340 3.364668 5.057455 6.884243 6.748636 6.295114 6.335521 5.656142 5.915903 5.021913 2.794526 1.836106 3.040196 6.130601 6.622448 5.547368 4.406127 4.914341 3.661098 2.826996 3.118553 1.876347 2.700943 3.377804 3.156853 3.814879 4.684752 3.334788 4.389660 4.088479 4.902801 0.000000 5.636635 5.881953 4.702365 3.420522 3.702211 3.953039 4.480614 2.621568 4.152300 5.968694 5.788127 5.454962 5.505457 4.853648 5.060483 4.310565 2.978626 2.145953 3.159204 5.601699 5.986518 5.061150 4.022063 4.647923 3.423709 2.970273 2.966181 2.167590 1.733232 2.396238 2.300233 3.808565 4.740983 3.385045 3.762275 3.653808 4.309862 0.987285 0.000000 6.959405 7.418652 6.047343 4.559058 4.600263 4.997767 5.650759 3.904697 5.259997 7.447071 7.238327 6.856120 6.993535 6.024612 6.389136 5.444665 3.493692 2.518658 3.892103 6.871642 7.312742 6.218389 4.899502 5.290309 4.231122 3.558014 3.811144 2.588590 3.234551 3.716048 3.855308 4.770779 5.626110 4.266686 5.247064 5.017072 5.730296 0.964765 1.564028 0.000000 3.943008 1.890955 3.160560 4.332052 5.175428 5.278203 4.757521 4.208867 5.093641 2.844451 3.073980 2.786326 1.815667 4.907018 4.027662 4.965730 6.293102 6.417582 5.733665 4.198396 4.029532 4.769603 5.770091 6.700825 5.817573 5.821829 5.212462 6.132389 4.365334 4.548385 3.648537 4.895825 5.243422 5.107666 2.681829 3.345464 3.019807 6.616449 5.840600 7.396695 0.000000 4.831423 2.594780 3.850218 4.980201 5.844764 6.234327 5.717013 4.966103 6.014785 3.568430 3.906826 3.464587 2.493109 5.684789 4.792102 5.697967 6.769388 6.979890 6.122355 4.475006 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2.261289 3.726367 4.022072 3.315297 2.421856 3.483654 3.692744 3.095073 2.246034 1.745687 2.137005 4.658229 4.043941 5.107368 7.252761 6.960704 7.024938 6.163779 5.790057 6.287860 6.498747 7.353978 6.645211 6.307600 5.452110 6.337906 3.785267 3.389923 3.814415 6.646957 7.312061 6.454482 4.450196 5.211933 4.969806 6.398196 5.445556 6.817945 3.390878 4.253368 1.564819 3.700158 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:3.5914,-1.0602,-1.0342;2.7517,.6995,1.3896;1.4794,-2.9304,.4447;-.2502,-3.1567,-.2017;-.2197,-3.8154,-.9072;1.766,.2282,-2.6994;2.4645,-.2444,-2.2029;-.2483,-2.2799,-.6599;1.7327,1.1178,-2.2833;3.1324,1.1823,.6319;3.3885,.4667,.0159;2.3771,-2.7114,.7675;2.2319,-2.0353,1.4617;1.5704,2.5705,-1.2273;1.9912,2.1385,-.454;.6225,2.6542,-1.0142;-3.3325,1.4555,-.2578;-3.2962,.7636,-.949;-3.236,.948,.5712;.039,3.09,1.7903;.9788,3.2245,1.6131;-.4027,3.2583,.9292;-1.1823,3.0825,-.668;-1.5316,3.8796,-1.0846;-1.958,2.4834,-.5305;-3.0342,-2.5682,.2216;-2.1111,-2.8844,.1683;-3.1446,-2.0427,-.5954;-.3606,-.6419,-1.1986;.3919,-.337,-1.7579;-.2955,-.1631,-.3421;-2.9108,-.3755,1.8586;-3.302,-.5202,2.7285;-2.9983,-1.225,1.3619;-.3086,.3542,1.3861;-1.2215,.1186,1.6619;-.2083,1.3156,1.5602;-2.9563,-.7456,-1.938;-1.9777,-.6879,-1.8206;-3.1135,-.8364,-2.8855;1.9366,-.5847,2.513;1.9253,-.6007,3.4775;4.4716,-1.3912,-1.2492;1.0344,-.2997,2.2266;3.1831,-1.7257,-.4267; 0.3192454 0.2577383 0.2113867 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= 8.60D-05 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22731202608 -1147.22731203 1 1.143318263278e+03 -5.646455257382e+03 1.888389400311e+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. PT17925.300S Thu Jul 18 15:15:32 2024 -19.12925 -19.12743 -19.12728 -19.12696 -19.12683 -19.12644 -19.12373 -19.12011 -19.11902 -19.11857 -19.11619 -19.11418 -19.11379 -19.11308 -19.11117 -1.03050 -1.02285 -1.02275 -1.01964 -1.01654 -1.01496 -1.01217 -1.00887 -1.00655 -1.00058 -0.99882 -0.99647 -0.99512 -0.99230 -0.98705 -0.54844 -0.54511 -0.54144 -0.53976 -0.53791 -0.53739 -0.53498 -0.53141 -0.52645 -0.52558 -0.52323 -0.52261 -0.52097 -0.51909 -0.51450 -0.44133 -0.43850 -0.43189 -0.42584 -0.41852 -0.40969 -0.40710 -0.39861 -0.39515 -0.39384 -0.39127 -0.38565 -0.37711 -0.37267 -0.36454 -0.33023 -0.32994 -0.32799 -0.32742 -0.32646 -0.32457 -0.32371 -0.32303 -0.32077 -0.31931 -0.31830 -0.31725 -0.31590 -0.31467 -0.30990 -0.00215 0.02775 0.02974 0.04020 0.05731 0.06068 0.06652 0.07521 0.08147 0.09966 0.10166 0.10684 0.10802 0.11201 0.11588 0.11824 0.12445 0.13306 0.14131 0.14432 0.14848 0.15102 0.15250 0.15563 0.16131 0.16604 0.16899 0.17480 0.18012 0.18105 0.19354 0.19627 0.19901 0.20379 0.20477 0.20721 0.20819 0.21218 0.21442 0.21843 0.22437 0.23083 0.23350 0.23876 0.24076 0.24451 0.24967 0.25075 0.25367 0.25557 0.25971 0.26192 0.26914 0.27322 0.27527 0.28031 0.28087 0.28168 0.28442 0.28656 0.28941 0.29314 0.29691 0.29746 0.29821 0.30051 0.30508 0.31222 0.31924 0.32494 0.33606 0.34109 0.35309 0.36107 0.37142 0.38328 0.39351 0.43340 0.43986 0.44193 0.45140 0.45764 0.46029 0.47279 0.48662 0.48755 0.50242 0.50606 0.51350 0.51753 0.52949 0.53732 0.53984 0.54653 0.55210 0.55932 0.56658 0.57512 0.57788 0.58832 0.58970 0.60319 0.60544 0.61558 0.61758 0.62329 0.63126 0.63995 0.64192 0.64511 0.65524 0.66198 0.68051 0.68297 0.69139 0.69841 0.70413 0.72180 0.74165 0.76241 0.93310 0.93987 0.94462 0.96146 0.97013 0.97996 0.98700 0.98780 0.99308 1.00034 1.00477 1.01831 1.02007 1.02609 1.03508 1.04031 1.04282 1.04526 1.05425 1.05947 1.06460 1.06933 1.07083 1.07657 1.08287 1.08539 1.09052 1.09326 1.09751 1.10340 1.11049 1.11462 1.11872 1.12502 1.13301 1.13546 1.13954 1.14452 1.15357 1.15553 1.16718 1.17564 1.19759 1.22347 1.23326 1.25361 1.26293 1.27013 1.27205 1.27695 1.28727 1.29222 1.30376 1.31013 1.31421 1.32562 1.32978 1.33275 1.34447 1.34946 1.35757 1.36414 1.37055 1.38056 1.38851 1.39990 1.40404 1.41189 1.41620 1.42304 1.42950 1.44268 1.45475 1.46014 1.46240 1.46796 1.47842 1.48460 1.48952 1.49457 1.50798 1.51644 1.52606 1.55477 1.55907 1.56055 1.57318 1.57844 1.58747 1.59255 1.59529 1.61092 1.61683 1.62612 1.63622 1.64027 1.66131 1.68017 1.68227 1.68825 1.69062 1.69577 1.70653 1.71902 1.72934 1.73136 1.74673 1.74841 1.76010 1.77206 1.77291 1.78787 1.80369 1.80982 1.81598 1.82708 1.83156 1.85349 1.87591 1.91420 2.02753 2.04307 2.04408 2.05275 2.06111 2.06374 2.07069 2.17638 2.19816 2.19935 2.22260 2.24044 2.25629 2.29361 2.31035 2.31951 2.32528 2.33547 2.34669 2.35379 2.36721 2.37390 2.39224 2.39820 2.41468 2.43015 2.44553 2.46983 2.48918 2.49992 2.53538 2.54157 2.55217 2.55781 2.59145 2.61367 2.64289 2.65729 2.67988 2.68299 2.70276 2.71683 2.72997 2.73676 2.74235 2.74910 2.75716 2.75929 2.77000 2.77968 2.78451 2.78699 2.81129 2.82403 2.83551 2.85093 2.86963 2.88475 2.91324 2.94985 3.07056 3.07561 3.07788 3.08505 3.08733 3.09702 3.10068 3.10571 3.10705 3.11204 3.11625 3.11784 3.12267 3.12986 3.13272 3.13972 3.14561 3.14944 3.15566 3.15860 3.16615 3.17118 3.17629 3.18554 3.18821 3.19591 3.20310 3.20488 3.20896 3.21684 3.29451 3.30141 3.30828 3.31779 3.31953 3.32261 3.33359 3.33620 3.33928 3.35105 3.35716 3.37040 3.38010 3.38505 3.39724 3.68604 3.70264 3.70611 3.71113 3.72401 3.72579 3.73013 3.74401 3.74797 3.75430 3.75737 3.76355 3.78387 3.79866 3.81774 3.91031 3.91680 3.91995 3.92081 3.92625 3.93211 3.93523 3.94554 3.94750 3.95057 3.95954 3.96804 3.97283 3.99716 4.01499 5.01325 5.01909 5.02197 5.02394 5.03005 5.03179 5.03881 5.03925 5.04675 5.05349 5.06510 5.07282 5.12900 5.15261 5.22437 5.36690 5.38281 5.39924 5.41403 5.42765 5.43812 5.44525 5.45866 5.45975 5.46956 5.49429 5.51320 5.53271 5.56037 5.59438 5.65637 5.66052 5.66807 5.67714 5.68239 5.68615 5.69109 5.70726 5.71361 5.72967 5.74776 5.75653 5.77914 5.78852 5.79540 49.88580 49.88965 49.90224 49.90383 49.91100 49.91576 49.92412 49.92933 49.93471 49.93680 49.94959 49.96391 49.97368 49.97603 49.99671 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 -0.767253 0.362633 0.398267 -0.786181 0.330593 -0.811369 0.398615 0.437640 0.401136 -0.726609 0.376028 -0.766617 0.385159 -0.806895 0.379593 0.425189 -0.727119 0.368309 0.363980 -0.725366 0.311025 0.412288 -0.785818 0.348673 0.412600 -0.704638 0.373516 0.342502 -0.805542 0.467235 0.362999 -0.778647 0.361078 0.393345 -0.845549 0.459204 0.428272 -0.736610 0.384915 0.353465 -0.752967 0.348901 0.353607 0.392763 0.393649 -0.00000 -2.7006 -2.8942 1.6417 4.2854 -114.3345 -111.5645 -92.1052 -9.5690 7.0804 7.0937 -8.3331 -5.5631 13.8962 -9.5690 7.0804 7.0937 65.2888 20.5753 79.0151 -21.1238 -26.6672 -13.0844 -62.0745 -46.4252 -61.1980 27.0003 -3301.9277 -2315.9283 -1226.8442 -190.2475 -172.8108 -129.5167 56.7981 195.0101 -34.5897 -1166.3341 -585.0769 -670.6318 78.4378 56.9530 10.9884 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Wavefunction 15-agua/ CONF175water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.227312 RMSD=8.004e-09 Dipole=1.0583643,-1.1746311,0.5854747 Quadrupole=-3.1568923,-7.7146505,10.8715428,7.0989782,-4.258837,4.9883879 PG=C01 [X(H30O15)] 0 1.3375204633 3.5187267904 -0.9639377708 0 -0.4277123915 2.7613384267 1.4828230163 0 3.0544477577 1.2117300444 0.4054167784 0 3.1146238089 -0.5109874185 -0.2939876559 0 3.7559549917 -0.5161318653 -1.0159756705 0 -0.1443051281 1.8602519884 -2.6428648451 0 0.3988804036 2.5008138252 -2.1403937797 0 2.2302294864 -0.4205328785 -0.7279924752 0 -1.0229199896 1.8908926547 -2.203869183 0 -0.8943892952 3.2041809303 0.7491861044 0 -0.1748032426 3.4162854048 0.1212487644 0 2.9216945371 2.114894108 0.7584122673 0 2.2529373201 2.0076687138 1.4664867485 0 -2.4576681159 1.8222640865 -1.1135767037 0 -1.9720278245 2.1815863865 -0.3411391902 0 -2.6175389573 0.8791843549 -0.924363516 0 -1.7462148812 -3.1845644701 -0.3091199763 0 -1.0710293192 -3.1871436909 -1.0175820417 0 -1.2120100282 -3.1563107684 0.5081513506 0 -3.0327485684 0.2524260481 1.8739936038 0 -3.0899751594 1.2050737876 1.7262543349 0 -3.2597217502 -0.1475953312 1.0060325567 0 -3.1912584744 -0.8918499634 -0.6160610701 0 -4.0256313534 -1.1591693209 -1.0203261258 0 -2.658119671 -1.7197153739 -0.5161935674 0 2.2987853548 -3.24581487 0.0688896077 0 2.6920239946 -2.3519347615 0.032296837 0 1.7457530068 -3.2866161238 -0.7362544395 0 0.5759099821 -0.3763838983 -1.2248832198 0 0.3232802921 0.4156160885 -1.7549001106 0 0.1257845183 -0.2959389802 -0.3543138255 0 0.1660391375 -2.9837599089 1.7675494885 0 0.2978883474 -3.4114678095 2.6222029781 0 0.992239029 -3.128878628 1.2457405966 0 -0.3478913253 -0.3158185922 1.3862844569 0 -0.1852320468 -1.253241254 1.6305594244 0 -1.2924845449 -0.1388156319 1.5891210563 0 0.4369471296 -2.9484224215 -2.0375346552 0 0.4668249116 -1.9723897685 -1.8919345165 0 0.4904907288 -3.0847892603 -2.9911112682 0 0.8086976423 1.8064908021 2.5483126477 0 0.8474344909 1.765351153 3.5113430157 0 1.7377470212 4.3734454336 -1.1636920236 0 0.4399084693 0.9408772276 2.2452252598 0 1.9800899318 3.0372727333 -0.3861495492 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:1.3375,3.5187,-.9639;-.4277,2.7613,1.4828;3.0544,1.2117,.4054;3.1146,-.511,-.294;3.756,-.5161,-1.016;-.1443,1.8603,-2.6429;.3989,2.5008,-2.1404;2.2302,-.4205,-.728;-1.0229,1.8909,-2.2039;-.8944,3.2042,.7492;-.1748,3.4163,.1212;2.9217,2.1149,.7584;2.2529,2.0077,1.4665;-2.4577,1.8223,-1.1136;-1.972,2.1816,-.3411;-2.6175,.8792,-.9244;-1.7462,-3.1846,-.3091;-1.071,-3.1871,-1.0176;-1.212,-3.1563,.5082;-3.0327,.2524,1.874;-3.09,1.2051,1.7263;-3.2597,-.1476,1.006;-3.1913,-.8919,-.6161;-4.0256,-1.1592,-1.0203;-2.6581,-1.7197,-.5162;2.2988,-3.2458,.0689;2.692,-2.3519,.0323;1.7458,-3.2866,-.7363;.5759,-.3764,-1.2249;.3233,.4156,-1.7549;.1258,-.2959,-.3543;.166,-2.9838,1.7675;.2979,-3.4115,2.6222;.9922,-3.1289,1.2457;-.3479,-.3158,1.3863;-.1852,-1.2532,1.6306;-1.2925,-.1388,1.5891;.4369,-2.9484,-2.0375;.4668,-1.9724,-1.8919;.4905,-3.0848,-2.9911;.8087,1.8065,2.5483;.8474,1.7654,3.5113;1.7377,4.3734,-1.1637;.4399,.9409,2.2452;1.9801,3.0373,-.3861; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF175/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/ CONF175 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 1467.5563485040 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) -0.0503921922 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.110679 0.000000 3.185154 3.960749 0.000000 4.454832 5.139389 1.860254 0.000000 4.704425 5.872723 2.344776 0.965712 0.000000 2.786600 4.232443 4.465940 4.664828 4.848298 0.000000 1.816932 3.725430 3.898067 4.455943 4.651476 0.978697 0.000000 4.046031 4.698581 2.151333 0.989290 1.555607 3.808823 3.725988 0.000000 3.123932 3.834534 4.888207 5.151305 5.481104 0.982660 1.548402 4.254866 0.000000 2.831105 0.975766 4.436367 5.564429 6.211459 3.724887 3.242984 5.008378 3.234468 0.000000 1.864201 1.531928 3.920316 5.139672 5.675213 3.172143 2.506437 4.607230 2.907284 0.978314 0.000000 2.728890 3.487289 0.978741 2.835493 3.281271 4.586271 3.862202 3.019257 4.938145 3.968517 3.418756 0.000000 3.004704 2.784631 1.549776 3.191458 3.845940 4.759756 4.085377 3.272983 4.921015 3.442648 3.112522 0.979848 0.000000 4.159788 3.426933 5.750088 6.096411 6.639784 2.773412 3.110410 5.211065 1.803316 2.797038 3.045845 5.703290 5.374096 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3.808544 2.225507 1.771116 2.423779 2.247785 0.982288 0.000000 5.178093 3.028205 4.703291 4.806996 5.693473 4.819159 4.872129 4.225860 4.310354 3.469812 4.005322 4.850628 4.146378 3.536674 3.093857 3.018228 3.617427 4.016995 3.206283 1.806306 2.248514 2.051851 3.005866 3.914132 2.965898 4.986158 4.816420 4.954483 3.386142 3.755072 2.411040 3.202005 3.782433 3.778670 0.982206 1.571518 0.000000 6.617225 6.763278 5.488733 4.018830 4.239744 4.881355 5.450340 3.364668 5.057455 6.884243 6.748636 6.295114 6.335521 5.656142 5.915903 5.021913 2.794526 1.836106 3.040196 6.130601 6.622448 5.547368 4.406127 4.914341 3.661098 2.826996 3.118553 1.876347 2.700943 3.377804 3.156853 3.814879 4.684752 3.334788 4.389660 4.088479 4.902801 0.000000 5.636635 5.881953 4.702365 3.420522 3.702211 3.953039 4.480614 2.621568 4.152300 5.968694 5.788127 5.454962 5.505457 4.853648 5.060483 4.310565 2.978626 2.145953 3.159204 5.601699 5.986518 5.061150 4.022063 4.647923 3.423709 2.970273 2.966181 2.167590 1.733232 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AuxInfo=1/0/N:1;4;6;10;12;14;17;20;23;26;29;32;35;38;41;2;3;5;7;8;9;11;13;15;16;18;19;21;22;24;25;27;28;30;31;33;34;36;37;39;40;42;43;44;45/rA:45nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.5914,-1.0602,-1.0342;2.7517,.6995,1.3896;1.4794,-2.9304,.4447;-.2502,-3.1567,-.2017;-.2197,-3.8154,-.9072;1.766,.2282,-2.6994;2.4645,-.2444,-2.2029;-.2483,-2.2799,-.6599;1.7327,1.1178,-2.2833;3.1324,1.1823,.6319;3.3885,.4667,.0159;2.3771,-2.7114,.7675;2.2319,-2.0353,1.4617;1.5704,2.5705,-1.2273;1.9912,2.1385,-.454;.6225,2.6542,-1.0142;-3.3325,1.4555,-.2578;-3.2962,.7636,-.949;-3.236,.948,.5712;.039,3.09,1.7903;.9788,3.2245,1.6131;-.4027,3.2583,.9292;-1.1823,3.0825,-.668;-1.5316,3.8796,-1.0846;-1.958,2.4834,-.5305;-3.0342,-2.5682,.2216;-2.1111,-2.8844,.1683;-3.1446,-2.0427,-.5954;-.3606,-.6419,-1.1986;.3919,-.337,-1.7579;-.2955,-.1631,-.3421;-2.9108,-.3755,1.8586;-3.302,-.5202,2.7285;-2.9983,-1.225,1.3619;-.3086,.3542,1.3861;-1.2215,.1186,1.6619;-.2083,1.3156,1.5602;-2.9563,-.7456,-1.938;-1.9777,-.6879,-1.8206;-3.1135,-.8364,-2.8855;1.9366,-.5847,2.513;1.9253,-.6007,3.4775;4.4716,-1.3912,-1.2492;1.0344,-.2997,2.2266;3.1831,-1.7257,-.4267; 0.3192454 0.2577383 0.2113867 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= 5.24D-05 NBF= 855 NBsUse= 855 1.00D-06 EigRej= -1.00D+00 NBFU= 855 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 945 945 945 945 945 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23913406236 -1147.26713661587 -0.028002553509 -1147.26724840370 -0.000111787836 -1147.26726847929 -0.000020075589 -1147.26727918309 -0.000010703795 -1147.26727926743 -0.000000084336 -1147.26727929145 -0.000000024027 -1147.26727929184 -0.000000000390 -1147.26727929 8 1.143213699556e+03 -5.646827042329e+03 1.888825781714e+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. 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1.59902 1.61016 1.62501 1.63360 1.64233 1.65229 1.66155 1.67230 1.68010 1.68870 1.69251 1.70560 1.73067 1.74078 1.74389 1.75538 1.77023 1.77261 1.77623 1.79597 1.82047 1.84173 1.85425 1.86561 1.87115 1.89906 1.91089 1.92858 1.94044 1.94727 1.95697 1.99525 2.00704 2.03678 2.04484 2.07200 2.07496 2.09780 2.11901 2.13744 2.14786 2.16330 2.17579 2.17693 2.21091 2.22924 2.23050 2.23929 2.25755 2.26908 2.27568 2.28483 2.28964 2.30642 2.32169 2.33710 2.34103 2.35079 2.39508 2.40291 2.43700 2.70694 2.71189 2.72337 2.73265 2.74656 2.75245 2.76008 2.76565 2.77588 2.78310 2.78857 2.79571 2.81329 2.82309 2.83603 2.83773 2.85465 2.87415 2.87788 2.90150 2.91078 2.92993 2.94224 2.96136 2.98259 3.00663 3.03353 3.07405 3.08537 3.11031 3.13540 3.14438 3.15311 3.16588 3.16814 3.18160 3.18791 3.19201 3.20345 3.21317 3.21603 3.22377 3.23537 3.25138 3.25458 3.26568 3.28349 3.29713 3.31355 3.31618 3.32009 3.32549 3.34171 3.35024 3.35276 3.35668 3.36269 3.36751 3.37132 3.37614 3.38566 3.39177 3.39830 3.40138 3.41522 3.41987 3.42627 3.43841 3.44249 3.44515 3.45428 3.45859 3.46214 3.47125 3.47668 3.48140 3.48518 3.48923 3.50195 3.50455 3.50631 3.51174 3.51758 3.52217 3.52847 3.53528 3.54462 3.55253 3.56432 3.57510 3.57702 3.58956 3.59075 3.59639 3.60226 3.61446 3.61952 3.62837 3.63385 3.64358 3.66605 3.67324 3.69042 3.70194 3.72530 3.82081 3.82326 3.83145 3.84152 3.84559 3.85513 3.89517 3.92520 3.94463 3.95605 3.96184 3.96875 3.98654 4.00285 4.01824 4.03607 4.04016 4.05020 4.05802 4.07835 4.08486 4.09097 4.11258 4.12811 4.13477 4.13791 4.14126 4.14916 4.16576 4.16752 4.17984 4.18940 4.19678 4.20159 4.21232 4.22209 4.23347 4.23949 4.24845 4.25329 4.27332 4.28183 4.30163 4.30849 4.32494 4.33263 4.34498 4.35059 4.36498 4.37346 4.38163 4.39846 4.40127 4.40385 4.41792 4.43584 4.44119 4.45410 4.49853 4.50926 4.64512 4.65023 4.65193 4.65751 4.66833 4.67065 4.69106 4.72911 4.73195 4.75002 4.75724 4.76996 4.78507 4.80073 4.80386 4.84594 4.85395 4.86678 4.87398 4.88209 4.88751 4.89376 4.89776 4.90504 4.91298 4.92117 4.92954 4.93798 4.94425 4.96914 5.02926 5.04299 5.04762 5.05397 5.05668 5.06569 5.08147 5.08583 5.15138 5.15357 5.16449 5.16826 5.17452 5.17671 5.18753 5.19591 5.20345 5.20982 5.21578 5.22057 5.22928 5.23312 5.23983 5.24836 5.25438 5.26455 5.27339 5.27437 5.28176 5.29413 5.29692 5.30256 5.30757 5.31523 5.31826 5.32226 5.32890 5.33993 5.34473 5.34894 5.35619 5.36296 5.36974 5.37092 5.37534 5.38170 5.39485 5.39804 5.40004 5.40468 5.40942 5.41637 5.42347 5.43031 5.43533 5.43950 5.44570 5.45404 5.45897 5.46612 5.47651 5.48103 5.48674 5.49428 5.50026 5.51003 5.51089 5.52168 5.52736 5.54531 5.55526 5.56322 5.56803 5.57850 5.58026 5.58245 5.58883 5.58972 5.59082 5.59278 5.59742 5.60364 5.60865 5.61345 5.61837 5.62162 5.62921 5.63581 5.64368 5.65434 5.66090 5.67386 5.67765 5.68819 5.70098 5.71412 5.71582 5.73258 5.73572 5.74300 5.76576 5.77060 5.77849 5.78367 5.78989 5.80701 5.81789 5.82569 5.84451 5.86623 5.87254 5.89032 5.90313 5.90831 5.92801 5.94600 5.96396 5.97765 6.00135 6.02363 6.94395 6.95241 6.96085 6.96505 6.96908 6.97366 6.97882 6.98474 6.98680 7.00371 7.00802 7.01818 7.02241 7.02730 7.03329 7.03369 7.04193 7.05626 7.06085 7.07347 7.07667 7.08140 7.09221 7.10284 7.11016 7.11749 7.14241 7.15553 7.16062 7.21770 14.35812 14.36247 14.36829 14.37076 14.37453 14.37693 14.37800 14.38553 14.38798 14.38843 14.39205 14.39807 14.40042 14.40303 14.40773 14.41095 14.41292 14.41636 14.42050 14.42595 14.43333 14.43812 14.44169 14.44541 14.44710 14.45374 14.45721 14.46317 14.46537 14.47408 14.47631 14.47741 14.48374 14.49048 14.49412 14.49830 14.50591 14.51164 14.52702 14.53209 14.54125 14.54376 14.54878 14.55771 14.58042 14.66311 14.66555 14.67824 14.68066 14.68496 14.68734 14.69302 14.69591 14.70087 14.70895 14.71669 14.72656 14.72995 14.73696 14.77076 15.05906 15.06151 15.06436 15.06669 15.06731 15.07157 15.07365 15.07662 15.08060 15.08272 15.08440 15.08640 15.08684 15.09573 15.10319 50.02612 50.02928 50.03188 50.03552 50.03841 50.04264 50.05235 50.05449 50.06360 50.06934 50.08075 50.09650 50.10299 50.11721 50.15048 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 -0.755592 0.377575 0.424829 -0.869053 0.295035 -0.906799 0.419454 0.558678 0.437640 -0.781086 0.403859 -0.841285 0.424825 -0.860574 0.435277 0.423684 -0.773400 0.386515 0.367018 -0.770602 0.286750 0.466367 -0.776278 0.295905 0.469179 -0.766751 0.394054 0.366510 -0.918503 0.528583 0.429864 -0.764579 0.320187 0.444933 -0.901956 0.477720 0.471937 -0.759635 0.456933 0.310225 -0.779763 0.307215 0.307845 0.482036 0.455223 -0.00000 -2.7224 -2.8364 1.6403 4.2600 -112.3940 -110.0542 -91.0223 -9.3898 6.7611 6.8125 -7.9039 -5.5640 13.4679 -9.3898 6.7611 6.8125 62.4434 19.0104 76.6844 -20.6094 -26.6192 -12.5352 -60.4463 -44.1838 -59.3367 26.2626 -3265.0885 -2293.7875 -1212.5613 -185.2064 -168.3327 -127.9581 51.1439 189.0875 -31.3650 -1146.1306 -580.0809 -663.2630 75.5971 53.9079 10.6557 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CABRERA LAMSABHI 18-Jul-2024 0 Single Point 15-agua/ CONF175 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2672793 RMSD=5.977e-09 Dipole=1.0349572,-1.1812194,0.5853117 Quadrupole=-3.1690064,-7.3607141,10.5297205,6.9837112,-4.0819257,4.7566426 PG=C01 [X(H30O15)] 0 1.3375204633 3.5187267904 -0.9639377708 0 -0.4277123915 2.7613384267 1.4828230163 0 3.0544477577 1.2117300444 0.4054167784 0 3.1146238089 -0.5109874185 -0.2939876559 0 3.7559549917 -0.5161318653 -1.0159756705 0 -0.1443051281 1.8602519884 -2.6428648451 0 0.3988804036 2.5008138252 -2.1403937797 0 2.2302294864 -0.4205328785 -0.7279924752 0 -1.0229199896 1.8908926547 -2.203869183 0 -0.8943892952 3.2041809303 0.7491861044 0 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1.2457405966 0 -0.3478913253 -0.3158185922 1.3862844569 0 -0.1852320468 -1.253241254 1.6305594244 0 -1.2924845449 -0.1388156319 1.5891210563 0 0.4369471296 -2.9484224215 -2.0375346552 0 0.4668249116 -1.9723897685 -1.8919345165 0 0.4904907288 -3.0847892603 -2.9911112682 0 0.8086976423 1.8064908021 2.5483126477 0 0.8474344909 1.765351153 3.5113430157 0 1.7377470212 4.3734454336 -1.1636920236 0 0.4399084693 0.9408772276 2.2452252598 0 1.9800899318 3.0372727333 -0.3861495492