Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF224 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:-1.2773,-1.7162,1.5254;-.8909,3.1928,.4481;.8327,1.9662,-2.5911;2.3216,1.1549,-2.4385;2.1996,.2027,-2.6355;-.2347,1.4293,3.4308;-.2427,2.0461,4.1698;2.4579,1.1817,-1.486;-.9496,1.7405,2.8272;-.142,3.5966,-.0266;-.1677,3.2136,-.9223;-.063,2.3826,-2.5597;-.1781,2.838,-3.3994;-.4572,-2.4259,-2.6934;-.8324,-1.5612,-2.4335;-.4061,-2.9226,-1.8522;1.6349,1.9942,1.3445;1.1341,1.8653,2.1696;1.0779,2.6212,.8321;-.8115,-1.1562,4.1757;-.6032,-.2214,3.9667;.0482,-1.5642,4.32;-1.1953,.0387,-1.6674;-.9431,.8624,-2.1297;-.4799,-.0753,-1.0016;2.4477,-2.3275,-.2852;3.3539,-2.2436,.0283;2.4697,-2.1099,-1.2419;-2.0453,2.2932,1.6121;-2.7745,2.8019,1.9804;-2.4593,1.5035,1.1732;-3.038,.1381,.4143;-2.5293,.1788,-.4198;-2.5658,-.5628,.9076;.6885,-.2959,.2768;1.4022,-.9516,.1364;1.1012,.523,.6425;-.1482,-3.7302,-.2046;.7781,-3.4639,-.1197;-.6105,-3.1493,.4239;2.0563,-1.5512,-2.8554;2.5202,-1.9651,-3.5898;-1.1596,-1.634,2.4962;1.1256,-1.897,-2.8818;-.556,-1.16,1.1566; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6372130/Gau-176839.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6372130/" chk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF224/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/ CONF224 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 5 6 6 6 6 9 10 10 11 12 12 14 14 14 15 16 17 17 17 20 20 20 23 23 23 25 26 26 26 28 29 29 31 32 32 35 35 35 38 38 41 41 34 40 43 45 10 29 4 12 5 8 41 7 9 18 21 29 11 19 12 13 24 15 16 44 23 38 18 19 37 21 22 43 24 25 33 35 27 28 36 41 30 31 32 33 34 36 37 45 39 40 42 44 1.8364 1.9266 0.9814 0.9827 0.9743 1.8699 1.7024 0.9882 0.98 0.9626 1.7734 0.9625 0.9861 1.9116 1.7742 1.727 0.9745 1.7824 1.8392 0.9621 1.8085 0.9779 0.9782 1.6794 1.8105 1.8529 0.9738 0.9828 1.7153 0.9802 0.9624 1.7804 0.9777 0.984 1.8318 1.7459 0.9625 0.9814 1.7788 1.7569 0.9624 0.9938 1.6659 0.9779 0.9786 0.9793 0.9873 1.7519 0.9675 0.9727 0.9622 0.9932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 34 34 34 40 40 43 3 3 5 7 7 7 9 9 18 2 2 11 3 3 3 11 11 13 15 15 16 18 18 19 6 21 21 22 15 15 15 24 24 25 12 27 27 28 26 2 2 2 9 9 30 31 31 33 23 1 25 25 25 36 36 37 16 16 39 5 5 5 28 28 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 20 20 20 23 23 23 23 23 23 24 26 26 26 28 29 29 29 29 29 29 32 32 32 33 34 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 40 43 45 43 45 45 5 8 8 9 18 21 18 21 21 11 19 19 11 13 24 13 24 24 16 44 44 19 37 37 17 22 43 43 24 25 33 25 33 33 23 28 36 36 41 9 30 31 30 31 31 33 34 34 32 32 36 37 45 37 45 45 39 40 40 28 42 44 42 44 44 121.1763 111.3662 91.9053 125.9045 87.2684 103.6449 109.6397 101.4921 104.0962 105.1707 111.4936 111.2561 92.4785 109.1412 124.0688 105.3435 93.7028 104.2273 105.6798 106.2723 95.4187 123.8044 98.0674 123.1703 103.9113 96.487 101.9602 103.5812 94.1944 99.0596 163.2359 104.2665 95.5303 101.6731 119.5226 92.1867 120.1156 103.2956 116.4486 94.4451 161.1246 106.0863 114.1249 94.1686 163.8597 101.5516 116.8537 111.3799 112.3716 108.7052 105.8671 100.0009 100.938 102.0515 163.0624 163.3478 117.865 116.5009 87.4051 107.6807 105.0381 121.3349 95.2443 104.3644 103.5338 100.4654 118.7604 115.045 116.7883 97.7072 106.364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 10 4 4 6 10 14 14 10 6 23 29 26 17 1 1 14 1 10 4 4 6 10 14 14 10 6 23 29 26 17 1 1 14 1 2 3 5 9 11 15 16 19 21 25 31 36 37 40 43 44 45 2 3 5 9 11 15 16 19 21 25 31 36 37 40 43 44 45 29 12 41 29 12 23 38 17 20 35 32 35 35 38 20 41 35 29 12 41 29 12 23 38 17 20 35 32 35 35 38 20 41 35 14 1 1 1 1 5 2 1 1 2 3 4 3 3 2 2 6 14 1 1 1 1 5 2 1 1 2 3 4 3 3 2 2 6 -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 -2 179.8654 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.5345 177.9127 178.8581 177.2677 171.3365 175.8912 171.6087 174.7697 178.8781 176.9358 181.7995 180.904 168.9477 168.7641 174.2493 188.152 167.7026 177.5443 184.9179 187.2934 185.4274 191.01 185.3324 182.8314 179.312 175.475 176.9974 168.6496 186.6652 175.2427 183.5187 174.1631 182.4265 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 34 34 40 40 45 45 40 43 45 34 34 34 40 40 40 43 43 43 34 34 43 43 45 45 5 5 5 8 8 8 3 3 3 8 8 8 7 7 9 9 18 18 7 7 7 18 18 18 21 21 21 2 2 2 19 19 19 2 2 11 11 11 11 11 19 19 19 7 9 21 3 11 13 16 16 16 44 44 44 15 15 44 44 15 15 15 16 16 16 19 37 18 18 18 19 19 19 15 25 33 15 15 15 24 24 24 33 33 33 15 24 25 27 36 27 27 27 28 28 28 26 26 26 2 2 9 9 30 30 31 34 31 33 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 32 32 32 32 20 20 20 20 20 20 34 34 34 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 12 12 12 12 12 12 41 41 41 41 41 41 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 12 12 12 12 12 12 17 17 17 17 29 29 29 29 29 29 18 18 18 24 24 24 23 23 23 23 23 23 38 38 38 38 41 41 41 41 41 41 18 18 35 35 35 35 35 35 24 24 24 35 35 35 35 35 35 35 35 35 33 33 33 28 28 35 35 35 35 35 35 41 41 41 32 32 32 32 32 32 33 33 34 34 21 22 21 22 21 22 32 32 32 25 36 37 25 36 37 25 36 37 16 39 16 39 16 39 11 13 24 11 13 24 28 42 44 28 42 44 22 43 22 43 22 43 2 30 31 2 30 31 2 30 31 3 13 24 3 13 24 18 37 18 37 9 30 31 9 30 31 17 17 17 23 23 23 24 25 33 24 25 33 39 40 39 40 5 28 42 5 28 42 6 6 25 36 45 25 36 45 12 12 12 36 37 45 36 37 45 36 37 45 32 32 32 41 41 25 37 45 25 37 45 5 42 44 33 34 33 34 33 34 23 23 1 1 -56.0783 -160.995 130.6406 25.724 38.2932 -66.6234 -69.8552 123.5586 18.1044 -37.2378 -154.8176 81.863 84.0124 -33.5673 -156.8868 -150.4069 92.0134 -31.306 26.1211 122.8314 -164.126 -67.4157 -62.0856 34.6248 125.8248 -99.9252 27.0747 17.4298 151.6798 -81.3203 -114.7015 117.6935 -11.6981 -7.4693 -135.0743 95.5341 -94.2015 163.1458 149.7876 47.1348 44.4115 -58.2413 97.7193 -27.5712 -145.884 -14.1904 -139.4809 102.2063 -140.112 94.5975 -23.7153 -120.3413 117.9119 -22.8016 -23.3501 -145.0969 74.1895 -28.6634 66.5331 -134.6906 -39.494 121.9614 -117.253 8.0053 18.2948 139.0804 -95.6614 -144.7272 -37.3559 77.8251 52.6032 -54.113 166.0724 151.0333 47.1621 -46.4332 48.8297 -55.0415 -148.6367 -95.2302 9.5555 3.3028 108.0886 -5.9171 97.0458 -142.4393 -110.9917 -8.0288 112.4861 59.7718 -40.6062 107.6519 -114.9673 6.8497 3.5822 140.963 -97.22 -106.1567 -5.8525 96.065 19.3425 151.2298 -85.564 -102.4131 29.4742 152.6804 139.6175 -88.4952 34.711 78.1779 -124.1831 -16.9473 -148.064 -31.4787 146.4254 10.6284 -121.9013 36.463 -99.334 128.1363 74.227 -155.8788 -43.1223 4.9646 108.9975 -104.5658 -0.5328 133.8677 -122.0993 80.7481 -22.8238 -76.8552 25.9786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1468.1409188591 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.14D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Berny optimization. local minimum Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00098 0.00166 0.00274 0.00340 0.00364 0.00384 0.00433 0.00469 0.00490 0.00547 0.00622 0.00702 0.00762 0.00806 0.00958 0.00978 0.01006 0.01198 0.01242 0.01404 0.01453 0.01500 0.01730 0.01819 0.01943 0.02000 0.02433 0.02545 0.02667 0.03065 0.03140 0.03227 0.03388 0.03623 0.03697 0.03761 0.03807 0.03927 0.04004 0.04124 0.04217 0.04328 0.04387 0.04511 0.04616 0.04732 0.04833 0.04905 0.04959 0.05002 0.05065 0.05079 0.05268 0.05309 0.05368 0.05392 0.05474 0.05581 0.05679 0.05819 0.05907 0.05941 0.05968 0.06105 0.06174 0.06291 0.06335 0.06413 0.06523 0.06551 0.06625 0.06708 0.06902 0.06996 0.07129 0.07249 0.07453 0.07625 0.07759 0.07854 0.07933 0.08094 0.08230 0.08399 0.08705 0.08797 0.09199 0.09377 0.09758 0.10062 0.10434 0.11037 0.11486 0.11785 0.12395 0.13262 0.15336 0.17651 0.38750 0.40131 0.41376 0.42727 0.44142 0.45739 0.46600 0.46963 0.47882 0.48152 0.48397 0.48695 0.49273 0.49581 0.49793 0.50249 0.50490 0.50794 0.50981 0.51210 0.52043 0.53067 0.54922 0.54948 0.54965 0.55004 0.55008 0.55114 0.55920 0.63457 -1.33798238e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3.47321 3.61525 1.85444 1.86096 1.84885 3.49385 3.33349 1.86438 1.85466 1.82674 3.40480 1.82446 1.86423 3.53647 3.38925 3.32847 1.84735 3.42247 3.47724 1.82311 3.48003 1.85409 1.85422 3.29897 3.42170 3.50567 1.84856 1.85840 3.32947 1.85768 1.82377 3.43509 1.84692 1.86162 3.42890 3.33482 1.82290 1.85498 3.43243 3.40747 1.82424 1.87351 3.26030 1.85410 1.85513 1.84998 1.86229 3.31675 1.84528 1.84437 1.82335 1.87102 2.10733 1.88777 1.61620 2.26693 1.47931 1.81994 1.89681 1.75717 1.81795 1.84397 1.99296 1.95843 1.64433 1.90241 2.07703 1.85509 1.65673 1.88429 1.84928 1.86133 1.65736 2.19378 1.56332 2.24847 1.81763 1.68614 1.77933 1.80653 1.69213 1.69701 2.90157 1.83399 1.70716 1.91209 2.08346 1.63020 1.97599 1.81712 2.12618 1.66862 2.80748 1.86354 2.15706 1.76846 2.79505 1.73238 2.03213 1.93943 2.00754 1.89997 1.85058 1.70300 1.79434 1.78670 2.85033 2.88077 2.05037 2.01108 1.54567 1.88660 1.90099 2.05454 1.62992 1.83681 1.82263 1.56917 2.15217 1.99511 2.13919 1.69338 1.86147 3.20904 2.94428 3.08420 3.06574 3.12501 3.02773 3.08704 2.98152 3.04845 3.18068 3.03974 3.19788 3.11543 2.89802 2.95304 3.00198 3.27391 2.94093 3.08528 3.19479 3.26981 3.25946 3.31000 3.25606 3.22601 3.16906 3.05244 3.07930 2.89227 3.30907 3.11991 3.15071 3.01673 3.18721 -1.03415 -2.91736 2.22636 0.34315 0.62416 -1.25906 -1.18585 2.15452 0.30547 -0.55155 -2.60863 1.50034 1.55724 -0.49984 -2.67406 -2.47255 1.75355 -0.42067 0.36189 2.01634 -2.92523 -1.27078 -1.16878 0.48567 2.27922 -1.60477 0.71786 0.40474 2.80394 -1.15662 -2.23279 1.79311 -0.54043 -0.38413 -2.64141 1.30824 -1.39018 2.93731 2.85700 0.90130 1.02680 -0.92891 1.76037 -0.42106 -2.51694 -0.25741 -2.43884 1.74846 -2.36357 1.73818 -0.35770 -2.06019 2.07138 -0.39991 -0.30967 -2.46129 1.35061 -0.48892 1.21497 -2.36849 -0.66461 2.23651 -1.91897 0.26112 0.33924 2.46695 -1.63614 -2.39251 -0.48578 1.51198 0.74751 -1.10218 2.77273 2.58991 0.73887 -0.93390 0.79996 -1.05108 -2.72385 -1.51976 0.31729 0.20181 2.03886 0.08923 1.66915 -2.40127 -1.74614 -0.16622 2.04655 0.83751 -0.89368 1.75651 -2.16190 0.04389 -0.05963 2.30515 -1.77225 -1.75022 0.03395 1.88287 0.45725 2.74220 -1.45605 -1.66797 0.61698 2.70192 2.43626 -1.56197 0.52297 1.47261 -2.13296 -0.20539 -2.89985 -0.62190 2.69286 0.33675 -1.95899 0.58201 -1.77409 2.21335 1.33087 -2.67316 -0.66745 -0.03532 1.77831 -1.88595 -0.07233 2.19942 -2.27013 1.39433 -0.43754 -1.36152 0.39867 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 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0.00040 0.00003 0.00003 -0.00002 -0.00003 0.00020 -0.00018 0.00003 0.00003 0.00004 0.00009 0.00035 0.00006 -0.00058 0.00002 0.00019 -0.00004 0.00006 -0.00000 -0.00026 -0.00001 0.00003 -0.00034 0.00004 0.00023 -0.00005 0.00015 -0.00001 -0.00006 -0.00012 0.00010 0.00004 0.00004 -0.00000 0.00011 0.00021 0.00004 -0.00009 -0.00028 -0.00005 -0.00021 -0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00006 0.00001 -0.00019 0.00034 -0.00006 -0.00012 -0.00004 -0.00024 -0.00000 -0.00009 -0.00013 0.00005 -0.00003 -0.00011 0.00008 -0.00001 -0.00008 0.00016 0.00010 0.00018 -0.00014 -0.00005 -0.00014 0.00012 -0.00009 0.00008 0.00008 0.00003 0.00006 0.00019 0.00003 0.00018 -0.00031 -0.00005 0.00016 0.00019 -0.00008 -0.00014 0.00040 0.00034 0.00018 0.00012 -0.00139 -0.00100 -0.00119 0.00049 0.00045 0.00065 -0.00006 -0.00009 0.00011 0.00006 0.00002 0.00022 0.00023 0.00013 -0.00021 -0.00031 -0.00007 -0.00017 -0.00032 -0.00047 -0.00023 -0.00034 -0.00049 -0.00025 0.00017 0.00014 0.00009 0.00007 0.00004 -0.00002 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-0.00030 -0.00004 -0.00009 -0.00015 0.00011 0.00006 0.00033 0.00043 -0.00027 0.00063 0.00073 0.00002 0.00014 0.00037 0.00005 0.00028 0.00045 0.00023 0.00048 -0.00001 -0.00024 0.00001 0.00141 0.00146 0.00150 0.00059 0.00037 0.00003 -0.00000 -0.00011 0.00004 -0.00006 -0.00018 -0.00003 0.00007 0.00003 0.00017 0.00014 -0.00006 -0.00008 -0.00010 -0.00012 -0.00014 -0.00016 -0.00116 -0.00104 -0.00025 -0.00003 -0.00034 -0.00026 -0.00004 -0.00035 -0.00037 -0.00021 -0.00031 0.00019 0.00025 0.00014 -0.00019 -0.00014 -0.00025 -0.00032 -0.00027 -0.00037 0.00007 0.00024 0.00021 0.00039 -0.00022 -0.00035 -0.00058 -0.00018 0.00002 -0.00021 0.00019 -0.00006 0.00008 -0.00005 -0.00023 -0.00015 0.00014 0.00022 -0.00009 -0.00001 -0.00011 -0.00008 0.00111 0.00124 3.47314 3.61597 1.85441 1.86094 1.84883 3.49384 3.33396 1.86436 1.85464 1.82673 3.40488 1.82446 1.86421 3.53629 3.38927 3.32861 1.84735 3.42282 3.47703 1.82312 3.47964 1.85407 1.85417 3.29874 3.42184 3.50631 1.84856 1.85835 3.32989 1.85767 1.82377 3.43543 1.84694 1.86162 3.42899 3.33483 1.82290 1.85501 3.43258 3.40725 1.82424 1.87349 3.26037 1.85409 1.85511 1.84997 1.86224 3.31690 1.84525 1.84433 1.82335 1.87104 2.10679 1.88817 1.61637 2.26698 1.47937 1.82004 1.89698 1.75713 1.81798 1.84397 1.99316 1.95840 1.64433 1.90250 2.07680 1.85511 1.65686 1.88465 1.84952 1.86115 1.65676 2.19375 1.56329 2.24896 1.81769 1.68623 1.77936 1.80654 1.69240 1.69682 2.90158 1.83399 1.70713 1.91235 2.08386 1.63020 1.97548 1.81714 2.12631 1.66848 2.80760 1.86349 2.15656 1.76845 2.79506 1.73199 2.03213 1.93968 2.00754 1.90005 1.85062 1.70312 1.79427 1.78678 2.85041 2.88081 2.05031 2.01121 1.54588 1.88662 1.90093 2.05430 1.62986 1.83654 1.82264 1.56917 2.15228 1.99511 2.13916 1.69326 1.86145 3.20892 2.94460 3.08437 3.06589 3.12503 3.02774 3.08706 2.98132 3.04820 3.18078 3.03936 3.19798 3.11560 2.89810 2.95314 3.00168 3.27391 2.94106 3.08518 3.19491 3.26944 3.25960 3.30981 3.25616 3.22602 3.16897 3.05260 3.07936 2.89224 3.30939 3.11971 3.15064 3.01692 3.18740 -1.03413 -2.91740 2.22699 0.34371 0.62448 -1.25880 -1.18759 2.15319 0.30391 -0.55101 -2.60807 1.50108 1.55722 -0.49984 -2.67388 -2.47248 1.75364 -0.42039 0.36227 2.01662 -2.92538 -1.27103 -1.16873 0.48562 2.27874 -1.60536 0.71749 0.40416 2.80325 -1.15709 -2.23254 1.79336 -0.54031 -0.38381 -2.64109 1.30843 -1.39025 2.93701 2.85685 0.90093 1.02675 -0.92917 1.76035 -0.42082 -2.51676 -0.25771 -2.43888 1.74837 -2.36372 1.73830 -0.35764 -2.05985 2.07182 -0.40018 -0.30904 -2.46056 1.35063 -0.48878 1.21534 -2.36845 -0.66433 2.23696 -1.91874 0.26160 0.33923 2.46671 -1.63613 -2.39109 -0.48432 1.51348 0.74810 -1.10181 2.77275 2.58991 0.73875 -0.93387 0.79989 -1.05126 -2.72388 -1.51969 0.31733 0.20198 2.03900 0.08917 1.66907 -2.40137 -1.74626 -0.16636 2.04638 0.83635 -0.89472 1.75626 -2.16193 0.04355 -0.05989 2.30511 -1.77260 -1.75059 0.03375 1.88255 0.45744 2.74245 -1.45591 -1.66816 0.61684 2.70167 2.43594 -1.56224 0.52259 1.47268 -2.13272 -0.20519 -2.89946 -0.62212 2.69250 0.33617 -1.95917 0.58203 -1.77430 2.21354 1.33081 -2.67308 -0.66750 -0.03554 1.77816 -1.88581 -0.07211 2.19934 -2.27015 1.39422 -0.43763 -1.36041 0.39991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001564 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.167675e-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 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 5 6 6 6 6 9 10 10 11 12 12 14 14 14 15 16 17 17 17 20 20 20 23 23 23 25 26 26 26 28 29 29 31 32 32 35 35 35 38 38 41 41 34 40 43 45 10 29 4 12 5 8 41 7 9 18 21 29 11 19 12 13 24 15 16 44 23 38 18 19 37 21 22 43 24 25 33 35 27 28 36 41 30 31 32 33 34 36 37 45 39 40 42 44 1.8379 1.9131 0.9813 0.9848 0.9784 1.8489 1.764 0.9866 0.9814 0.9667 1.8017 0.9655 0.9865 1.8714 1.7935 1.7614 0.9776 1.8111 1.8401 0.9647 1.8416 0.9811 0.9812 1.7457 1.8107 1.8551 0.9782 0.9834 1.7619 0.983 0.9651 1.8178 0.9773 0.9851 1.8145 1.7647 0.9646 0.9816 1.8164 1.8032 0.9653 0.9914 1.7253 0.9811 0.9817 0.979 0.9855 1.7551 0.9765 0.976 0.9649 0.9901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 34 34 34 40 40 43 3 3 5 7 7 7 9 9 18 2 2 11 3 3 3 11 11 13 15 15 16 18 18 19 6 21 21 22 15 15 15 24 24 25 12 27 27 28 26 2 2 2 9 9 30 31 31 33 23 1 25 25 25 36 36 37 16 16 39 5 5 5 28 28 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 20 20 20 23 23 23 23 23 23 24 26 26 26 28 29 29 29 29 29 29 32 32 32 33 34 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 40 43 45 43 45 45 5 8 8 9 18 21 18 21 21 11 19 19 11 13 24 13 24 24 16 44 44 19 37 37 17 22 43 43 24 25 33 25 33 33 23 28 36 36 41 9 30 31 30 31 31 33 34 34 32 32 36 37 45 37 45 45 39 40 40 28 42 44 42 44 44 120.7413 108.1615 92.6016 129.8856 84.758 104.2748 108.6791 100.6786 104.1609 105.6519 114.1881 112.2099 94.2134 108.9998 119.0051 106.2891 94.9237 107.9617 105.9562 106.6465 94.9595 125.6943 89.5718 128.8277 104.1426 96.6085 101.9478 103.5065 96.952 97.2315 166.2476 105.0801 97.8128 109.5545 119.3733 93.4035 113.2156 104.1132 121.8209 95.6052 160.8566 106.7732 123.5902 101.3251 160.1444 99.2579 116.4323 111.121 115.0237 108.86 106.0303 97.5747 102.8082 102.3702 163.312 165.0562 117.4777 115.2264 88.5605 108.0941 108.9186 117.7166 93.3877 105.2416 104.4292 89.9068 123.3104 114.3116 122.5664 97.0238 106.6544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 10 4 4 6 10 14 14 10 6 23 29 26 17 1 1 14 1 10 4 4 6 10 14 14 10 6 23 29 26 17 1 1 14 2 3 5 9 11 15 16 19 21 25 31 36 37 40 43 44 45 2 3 5 9 11 15 16 19 21 25 31 36 37 40 43 44 29 12 41 29 12 23 38 17 20 35 32 35 35 38 20 41 35 29 12 41 29 12 23 38 17 20 35 32 35 35 38 20 41 14 1 1 1 1 5 2 1 1 2 3 4 3 3 2 2 6 14 1 1 1 1 5 2 1 1 2 3 4 3 3 2 2 -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 -2 183.8642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.6947 176.7116 175.6539 179.0498 173.4761 176.8744 170.8285 174.6632 182.2398 174.1645 183.2248 178.5008 166.0444 169.1968 172.0007 187.581 168.5027 176.7733 183.0482 187.346 186.7532 189.6489 186.5585 184.837 181.5738 174.8922 176.4311 165.7147 189.5957 178.7577 180.5225 172.8461 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 34 34 40 40 45 45 40 43 45 34 34 34 40 40 40 43 43 43 34 34 43 43 45 45 5 5 5 8 8 8 3 3 3 8 8 8 7 7 9 9 18 18 7 7 7 18 18 18 21 21 21 2 2 2 19 19 19 2 2 11 11 11 11 11 19 19 19 7 9 21 3 11 13 16 16 16 44 44 44 15 15 44 44 15 15 15 16 16 16 19 37 18 18 18 19 19 19 15 25 33 15 15 15 24 24 24 33 33 33 15 24 25 27 36 27 27 27 28 28 28 26 26 26 2 2 9 9 30 30 31 34 31 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 32 32 32 20 20 20 20 20 20 34 34 34 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 12 12 12 12 12 12 41 41 41 41 41 41 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 12 12 12 12 12 12 17 17 17 17 29 29 29 29 29 29 18 18 18 24 24 24 23 23 23 23 23 23 38 38 38 38 41 41 41 41 41 41 18 18 35 35 35 35 35 35 24 24 24 35 35 35 35 35 35 35 35 35 33 33 33 28 28 35 35 35 35 35 35 41 41 41 32 32 32 32 32 32 33 33 34 21 22 21 22 21 22 32 32 32 25 36 37 25 36 37 25 36 37 16 39 16 39 16 39 11 13 24 11 13 24 28 42 44 28 42 44 22 43 22 43 22 43 2 30 31 2 30 31 2 30 31 3 13 24 3 13 24 18 37 18 37 9 30 31 9 30 31 17 17 17 23 23 23 24 25 33 24 25 33 39 40 39 40 5 28 42 5 28 42 6 6 25 36 45 25 36 45 12 12 12 36 37 45 36 37 45 36 37 45 32 32 32 41 41 25 37 45 25 37 45 5 42 44 33 34 33 34 33 34 23 23 1 -59.2522 -167.1526 127.5613 19.6609 35.7615 -72.1389 -67.9443 123.4449 17.5023 -31.6013 -149.4634 85.9632 89.2233 -28.6388 -153.2122 -141.6669 100.4711 -24.1023 20.7348 115.5279 -167.6036 -72.8105 -66.9664 27.8267 130.5895 -91.9467 41.1301 23.1899 160.6538 -66.2694 -127.9295 102.7376 -30.9643 -22.0088 -151.3417 74.9564 -79.6512 168.2953 163.6942 51.6408 58.8311 -53.2223 100.8617 -24.125 -144.2102 -14.7486 -139.7353 100.1795 -135.4227 99.5905 -20.4947 -118.04 118.6816 -22.9129 -17.7428 -141.0213 77.3843 -28.0131 69.6125 -135.7046 -38.0791 128.1425 -109.9489 14.9612 19.4371 141.3457 -93.7442 -137.0805 -27.833 86.6301 42.8293 -63.1503 158.8656 148.3907 42.3341 -53.5088 45.8341 -60.2225 -156.0654 -87.0757 18.1796 11.5628 116.8181 5.1125 95.6353 -137.5826 -100.0464 -9.5237 117.2585 47.9857 -51.2041 100.6405 -123.868 2.5146 -3.4164 132.0751 -101.5423 -100.2803 1.9455 107.8804 26.1985 157.1164 -83.4253 -95.5675 35.3504 154.8086 139.5876 -89.4945 29.9637 84.3745 -122.2095 -11.7681 -166.149 -35.6321 154.2893 19.2946 -112.2417 33.3465 -101.6481 126.8156 76.253 -153.1605 -38.2419 -2.0234 101.8898 -108.0571 -4.1439 126.0177 -130.0691 79.8892 -25.0694 -78.0092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0507049151 PCM SMD-Coulomb. 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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:.9457,-2.3819,.6185;2.0568,2.4863,.4384;-1.6139,3.0026,.0162;-2.3318,2.164,-1.3596;-2.9575,1.4868,-1.0233;3.6743,-.1509,-1.1726;4.5546,.0898,-1.4876;-1.5742,1.6515,-1.6723;3.5658,.3103,-.3073;1.5736,3.122,-.1269;.679,3.2064,.2581;-1.0808,3.3183,.784;-1.5192,4.1102,1.1179;-2.9901,-1.0209,1.7655;-2.2526,-.3797,1.8532;-2.5745,-1.8096,1.3554;1.4695,1.2856,-2.217;2.281,.7836,-2.002;1.4654,2.011,-1.553;3.3469,-2.8664,-.7124;3.5052,-1.9181,-.9176;3.1937,-3.2863,-1.5677;-.8073,.6968,1.6783;-.9368,1.6595,1.5707;-.6068,.3781,.768;-2.4349,-1.5935,-1.8766;-2.6338,-1.7685,-2.8042;-3.1417,-.9999,-1.5424;3.1211,1.1625,1.1686;3.8643,1.458,1.7092;2.59,.5533,1.7428;1.5175,-.4913,2.6002;.6908,.0122,2.4396;1.4214,-1.2537,1.9892;-.2076,-.3439,-.792;-.9429,-.7225,-1.3159;.3349,.2213,-1.3899;-1.7995,-3.1834,.379;-2.0015,-2.7649,-.4798;-.8369,-3.0638,.4873;-4.0261,.1466,-.4679;-4.989,.2077,-.4541;1.7647,-2.6694,.1607;-3.7552,-.2607,.3929;.6062,-1.6406,.0662; 0.3306513 0.2480257 0.1981964 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.18D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 2.00242337e-01 1.32445032e+00 -2.65582252e+00 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 -0.001168005 -0.001954348 -0.001130581 -0.002656813 -0.001394746 0.002322741 0.000921165 -0.000303929 -0.000387911 0.000893010 0.001834516 -0.001758438 -0.000124314 -0.003073096 -0.000831758 0.001892648 -0.001591876 -0.000485722 0.000366510 0.001637649 0.002654289 0.000826788 0.000603095 0.003930455 -0.000992166 0.000816307 -0.001639596 0.001416571 0.002271082 0.000996964 0.000080831 -0.001135088 -0.003713022 -0.001555106 0.000488246 0.001653242 -0.000501888 0.001557022 -0.002224115 -0.000794161 -0.001731265 -0.002386722 -0.001281531 0.003132042 0.000392601 -0.000078429 -0.001661751 0.002260499 0.002560581 0.000457541 -0.000216151 -0.001541550 -0.000603542 0.002823918 -0.000240737 0.001098975 -0.001027675 -0.002016704 -0.001893682 0.001117995 0.000287468 0.003544117 -0.000767607 0.002386317 -0.001987955 0.001444202 -0.001915747 -0.000973123 -0.000634036 -0.000105736 0.001312063 -0.000575592 0.000953486 -0.000107763 0.001712830 -0.002188935 -0.001662854 0.001759573 0.002183584 -0.000358527 0.001069666 0.000373776 0.000466831 -0.002426220 0.002483139 0.000937831 -0.000719530 -0.002157108 0.001823331 0.001044238 -0.000637978 -0.000140794 -0.000133942 -0.002934957 0.000058841 -0.000005492 0.001470347 0.000133233 -0.003155897 0.001182501 -0.002303317 0.001769886 -0.001357986 -0.000111672 0.000169257 0.000915157 -0.000856425 -0.000301598 0.000101486 -0.000557013 -0.000491937 -0.001567871 -0.002490129 -0.002216509 0.004882018 0.001722081 -0.000033779 -0.002408288 0.002318089 0.002933403 0.000571730 0.001331541 0.000825112 0.001550282 -0.001048489 -0.002403873 -0.000789943 -0.000138671 0.000625713 -0.000386404 -0.000525396 -0.000407976 0.001102962 0.001061018 -0.001430905 0.004882018 0.001630879 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.22761640775 -1147.22761696452 -0.000000556778 -1147.22761695615 0.000000008375 -1147.22761697595 -0.000000019800 -1147.22761697614 -0.000000000189 -1147.22761698 5 1.143311533518e+03 -5.631629851477e+03 1.880961390071e+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) PT38865S Thu Jul 18 18:02:45 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 -0.871780 0.360784 0.434828 -0.665610 0.394021 -0.769602 0.333753 0.296158 0.440416 -0.756838 0.408205 -0.808764 0.350591 -0.771982 0.385325 0.377158 -0.765366 0.371050 0.381203 -0.715436 0.412594 0.303673 -0.817376 0.420488 0.400191 -0.775568 0.351367 0.409501 -0.780550 0.336352 0.456260 -0.776411 0.375509 0.382535 -0.827665 0.425546 0.435516 -0.695912 0.342568 0.366958 -0.786410 0.342901 0.446082 0.437333 0.406404 -0.00000 -19.13149 -19.13067 -19.13029 -19.12907 -19.12854 -19.12477 -19.12294 -19.11899 -19.11750 -19.11544 -19.11330 -19.11306 -19.11286 -19.11285 -19.11238 -1.03072 -1.02721 -1.02249 -1.01845 -1.01637 -1.01412 -1.01075 -1.00925 -1.00589 -1.00520 -0.99978 -0.99733 -0.99129 -0.99027 -0.98610 -0.55209 -0.54488 -0.54230 -0.53685 -0.53655 -0.53419 -0.53172 -0.53071 -0.52898 -0.52693 -0.52612 -0.52162 -0.51935 -0.51847 -0.51194 -0.43930 -0.43498 -0.43162 -0.42806 -0.41787 -0.41055 -0.40684 -0.40049 -0.39800 -0.39389 -0.39008 -0.38464 -0.38012 -0.37666 -0.36582 -0.33267 -0.33092 -0.32982 -0.32841 -0.32596 -0.32535 -0.32268 -0.32041 -0.31964 -0.31870 -0.31773 -0.31495 -0.31380 -0.31213 -0.31105 -0.00205 0.02243 0.03346 0.04573 0.05495 0.05964 0.07169 0.07399 0.08237 0.08867 0.09951 0.10117 0.11240 0.11558 0.11824 0.12178 0.12859 0.13414 0.13749 0.14002 0.14420 0.14859 0.15487 0.16172 0.16182 0.16652 0.17035 0.17592 0.17975 0.18283 0.18655 0.18708 0.19521 0.19828 0.19903 0.20402 0.20744 0.21072 0.21548 0.22197 0.22768 0.22791 0.23459 0.23823 0.23968 0.24677 0.24918 0.25184 0.25526 0.25690 0.26226 0.26568 0.27038 0.27297 0.27488 0.27710 0.27879 0.28007 0.28121 0.28239 0.28677 0.28734 0.29130 0.29314 0.29810 0.30074 0.30470 0.30778 0.31516 0.32146 0.33530 0.34038 0.35242 0.35745 0.37432 0.38843 0.39921 0.41804 0.43555 0.44184 0.45321 0.46326 0.47205 0.47872 0.48284 0.49361 0.50091 0.51563 0.51947 0.52076 0.52574 0.52944 0.53936 0.54752 0.55207 0.55364 0.56239 0.56525 0.57360 0.58573 0.59139 0.59970 0.60305 0.61083 0.61820 0.62406 0.63122 0.63437 0.64379 0.65277 0.66152 0.67043 0.67432 0.67916 0.69233 0.69426 0.70754 0.72355 0.73832 0.75093 0.92413 0.93226 0.94423 0.95593 0.96716 0.97691 0.97920 0.98841 0.99563 1.00196 1.00721 1.01024 1.01830 1.02801 1.03040 1.03244 1.04054 1.04271 1.05134 1.06048 1.06758 1.06898 1.07090 1.07925 1.08260 1.08620 1.08886 1.09791 1.09866 1.10503 1.11386 1.11519 1.11972 1.12320 1.13370 1.14104 1.14214 1.15469 1.16521 1.17913 1.18276 1.18688 1.19014 1.21328 1.22465 1.25069 1.26354 1.26978 1.28109 1.28367 1.28755 1.29152 1.30214 1.31057 1.31332 1.31446 1.31983 1.32621 1.33253 1.33696 1.35045 1.35700 1.35848 1.37010 1.37764 1.38588 1.39742 1.40140 1.41084 1.42259 1.42874 1.43716 1.44304 1.45123 1.45705 1.46745 1.46895 1.48107 1.48339 1.48828 1.50585 1.51521 1.51985 1.52697 1.54292 1.55111 1.55978 1.57300 1.57642 1.58866 1.59369 1.60443 1.60792 1.62162 1.62831 1.63521 1.64085 1.65199 1.65986 1.67114 1.68224 1.69887 1.70896 1.72094 1.73801 1.73870 1.75304 1.75789 1.76780 1.77096 1.77718 1.79230 1.79561 1.80495 1.82364 1.84148 1.85182 1.86365 1.87705 1.91813 2.02042 2.03521 2.04126 2.05290 2.05469 2.06041 2.11426 2.18033 2.18990 2.23918 2.24937 2.26787 2.26934 2.28373 2.30835 2.31511 2.33212 2.34212 2.35146 2.35700 2.36667 2.38340 2.38921 2.40738 2.42046 2.43421 2.45658 2.47109 2.47897 2.50652 2.53503 2.54216 2.56391 2.57375 2.59902 2.60421 2.64690 2.68151 2.68451 2.69117 2.70825 2.71198 2.71967 2.72186 2.73719 2.74587 2.75815 2.76449 2.77377 2.78376 2.79459 2.80231 2.80979 2.83375 2.83604 2.84445 2.85705 2.87701 2.90120 2.93733 3.06757 3.07165 3.07342 3.08607 3.08975 3.09547 3.09874 3.10400 3.10689 3.11295 3.11456 3.11689 3.12414 3.12896 3.13453 3.13591 3.14392 3.14556 3.15262 3.15549 3.16243 3.16582 3.16882 3.17539 3.17909 3.18156 3.19076 3.19670 3.20706 3.21517 3.29636 3.29846 3.30350 3.31282 3.31634 3.32861 3.33698 3.33984 3.34711 3.35606 3.36135 3.36777 3.37908 3.38981 3.41355 3.69015 3.69333 3.70212 3.70576 3.71110 3.72025 3.73085 3.73567 3.74410 3.75063 3.75924 3.77070 3.77405 3.78793 3.82093 3.90110 3.91287 3.91664 3.92720 3.92915 3.93453 3.93839 3.94446 3.94641 3.95017 3.95852 3.96146 3.97963 4.01466 4.03457 5.01227 5.01747 5.02120 5.02396 5.03032 5.03409 5.04630 5.04989 5.06122 5.06482 5.07149 5.08620 5.14151 5.14713 5.19881 5.36205 5.38747 5.39472 5.40536 5.42403 5.44027 5.44608 5.46094 5.46580 5.47047 5.49572 5.50508 5.50983 5.51973 5.55442 5.64430 5.66053 5.66776 5.67013 5.67370 5.68056 5.68727 5.69756 5.71545 5.72286 5.73591 5.74665 5.75066 5.77575 5.78547 49.88344 49.89499 49.90775 49.91213 49.91518 49.91806 49.92458 49.93156 49.93630 49.94386 49.94617 49.95851 49.96696 49.97451 50.00553 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 -0.848796 0.365305 0.411884 -0.665133 0.391006 -0.744918 0.334395 0.299340 0.420007 -0.770643 0.414911 -0.794815 0.358140 -0.774622 0.391778 0.376405 -0.763285 0.374018 0.376053 -0.733962 0.413366 0.313287 -0.824821 0.414195 0.420493 -0.743842 0.360779 0.382607 -0.761195 0.338402 0.435654 -0.771751 0.371869 0.381034 -0.819245 0.401891 0.427530 -0.730100 0.368451 0.365610 -0.765264 0.353501 0.437661 0.407094 0.405728 -0.00000 1.24744776e-01 1.38302286e+00 -2.51359425e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3171 3.5153 -6.3889 7.2990 -66.6364 -125.2610 -113.0758 -7.0440 9.0557 33.6791 35.0213 -23.6032 -11.4181 -7.0440 9.0557 33.6791 30.7025 64.1663 -62.5060 -19.0860 58.6934 -70.6896 5.8453 -19.2258 0.9012 -6.7335 -2326.0353 -2650.5009 -1400.4648 156.2660 104.4840 -302.2648 301.4458 88.6240 217.7681 -1152.1674 -725.8791 -576.1948 235.0290 -42.2641 6.0683 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.227617 9.412E-9 1.259E-5 -3.0509264,-17.406995,20.4579214,-28.3768611,-6.6924346,3.6421588 C01 [X(H30O15)] 2.4002921 1.502033 0.4785018 0.000007798 0.000009300 0.000022604 0.000006142 0.000013979 -0.000002667 0.000012851 -0.000006533 -0.000009574 -0.000010813 -0.000009245 0.000001515 0.000008953 0.000006456 0.000000718 0.000005103 -0.000003633 0.000003030 -0.000014068 0.000000561 0.000000594 0.000008254 0.000007699 0.000004762 0.000008803 0.000000340 -0.000007329 -0.000004464 -0.000017397 0.000002244 -0.000010381 0.000001326 -0.000005456 -0.000035767 0.000007643 0.000028859 0.000024640 0.000006058 -0.000006956 0.000003671 -0.000004513 0.000018875 -0.000006422 0.000006946 0.000005062 -0.000006796 0.000009741 -0.000025349 -0.000020247 0.000032044 0.000002048 -0.000002016 -0.000018592 0.000018953 0.000014096 -0.000008759 0.000012359 -0.000003850 -0.000017811 -0.000012062 -0.000008160 -0.000005680 -0.000003191 -0.000002033 0.000004568 0.000008883 0.000003620 -0.000001359 -0.000022016 0.000024989 0.000011441 -0.000002999 -0.000003253 -0.000007567 0.000000335 -0.000025765 -0.000014619 -0.000002436 0.000010937 0.000012312 0.000004355 0.000014491 0.000000748 -0.000011158 -0.000029363 -0.000016769 -0.000015423 0.000005171 0.000006704 -0.000003536 0.000006755 0.000012224 0.000020399 0.000005761 0.000005152 0.000010850 0.000003248 -0.000010168 0.000007958 -0.000018439 -0.000005488 -0.000044848 -0.000005577 0.000010249 0.000006660 0.000005306 0.000008423 0.000004687 0.000001233 -0.000023424 -0.000008196 0.000023867 0.000003197 0.000014895 -0.000020943 -0.000006873 -0.000000042 -0.000000654 -0.000005173 -0.000020176 0.000005429 0.000016956 0.000013928 0.000004970 -0.000005386 0.000000907 -0.000009337 0.000000860 0.000001466 0.000020145 -0.000002938 -0.000007672 0.000002114 -0.000003002 -0.000005863 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:-1.1755,-1.765,1.5764;-.9332,3.091,.4245;.9217,1.9714,-2.6127;2.3729,1.021,-2.2925;2.2353,.1119,-2.6357;-.3528,1.5811,3.5148;-.3782,2.2103,4.2465;2.3144,.9227,-1.3326;-1.0566,1.873,2.8882;-.1628,3.4939,-.0241;-.1624,3.143,-.9366;.045,2.424,-2.6176;-.0101,2.9107,-3.4487;-.5696,-2.378,-2.6563;-.8676,-1.4874,-2.3721;-.4355,-2.8655,-1.8154;1.6034,1.9818,1.5077;1.0414,1.8724,2.3009;1.0713,2.5727,.929;-.9305,-1.029,4.254;-.7049,-.0945,4.049;-.1307,-1.4,4.6466;-1.1524,.1261,-1.6013;-.9039,.9386,-2.0842;-.428,.0059,-.9446;2.4967,-2.3398,-.5356;3.4057,-2.506,-.2588;2.5242,-2.1485,-1.498;-2.1502,2.3151,1.5801;-2.9015,2.8612,1.843;-2.5353,1.4885,1.1911;-3.0167,.0105,.4425;-2.4987,.11,-.3849;-2.4985,-.662,.9354;.7738,-.3329,.3025;1.4981,-.9511,.0757;1.1716,.4614,.7292;.0187,-3.6703,-.2068;.9274,-3.3132,-.2182;-.4391,-3.1486,.4794;1.9987,-1.6032,-3.1344;2.3633,-1.9738,-3.9473;-1.1011,-1.6229,2.5445;1.0627,-1.9202,-3.0729;-.4613,-1.2056,1.1932; Gaussian 16 GINC-CABRERA LAMSABHI Optimization 15-agua/ CONF224 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:-1.1755,-1.765,1.5764;-.9332,3.091,.4245;.9217,1.9714,-2.6127;2.3729,1.021,-2.2925;2.2353,.1119,-2.6357;-.3528,1.5811,3.5148;-.3782,2.2103,4.2465;2.3144,.9227,-1.3326;-1.0566,1.873,2.8882;-.1628,3.4939,-.0241;-.1624,3.143,-.9366;.045,2.424,-2.6176;-.0101,2.9107,-3.4487;-.5696,-2.378,-2.6563;-.8676,-1.4874,-2.3721;-.4355,-2.8655,-1.8154;1.6034,1.9818,1.5077;1.0414,1.8724,2.3009;1.0713,2.5727,.929;-.9305,-1.029,4.254;-.7049,-.0945,4.049;-.1307,-1.4001,4.6466;-1.1524,.1261,-1.6013;-.9039,.9386,-2.0842;-.428,.0059,-.9446;2.4967,-2.3398,-.5356;3.4057,-2.506,-.2588;2.5242,-2.1485,-1.498;-2.1502,2.3151,1.5801;-2.9015,2.8612,1.843;-2.5353,1.4885,1.1911;-3.0167,.0105,.4425;-2.4987,.11,-.3849;-2.4985,-.662,.9354;.7738,-.3329,.3025;1.4981,-.9511,.0757;1.1716,.4614,.7292;.0187,-3.6703,-.2068;.9274,-3.3132,-.2182;-.4391,-3.1486,.4794;1.9987,-1.6032,-3.1344;2.3633,-1.9738,-3.9473;-1.1011,-1.6229,2.5445;1.0627,-1.9202,-3.0729;-.4613,-1.2056,1.1932; Optimization 15-agua/ CONF224 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/CONF224/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 3 3 4 4 5 6 6 6 6 9 10 10 11 12 12 14 14 14 15 16 17 17 17 20 20 20 23 23 23 25 26 26 26 28 29 29 31 32 32 35 35 35 38 38 41 41 34 40 43 45 10 29 4 12 5 8 41 7 9 18 21 29 11 19 12 13 24 15 16 44 23 38 18 19 37 21 22 43 24 25 33 35 27 28 36 41 30 31 32 33 34 36 37 45 39 40 42 44 1.8379 1.9131 0.9813 0.9848 0.9784 1.8489 1.764 0.9866 0.9814 0.9667 1.8017 0.9655 0.9865 1.8714 1.7935 1.7614 0.9776 1.8111 1.8401 0.9647 1.8416 0.9811 0.9812 1.7457 1.8107 1.8551 0.9782 0.9834 1.7619 0.983 0.9651 1.8178 0.9773 0.9851 1.8145 1.7647 0.9646 0.9816 1.8164 1.8032 0.9653 0.9914 1.7253 0.9811 0.9817 0.979 0.9855 1.7551 0.9765 0.976 0.9649 0.9901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 34 34 34 40 40 43 3 3 5 7 7 7 9 9 18 2 2 11 3 3 3 11 11 13 15 15 16 18 18 19 6 21 21 22 15 15 15 24 24 25 12 27 27 28 26 2 2 2 9 9 30 31 31 33 23 1 25 25 25 36 36 37 16 16 39 5 5 5 28 28 42 1 1 1 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 18 20 20 20 23 23 23 23 23 23 24 26 26 26 28 29 29 29 29 29 29 32 32 32 33 34 35 35 35 35 35 35 38 38 38 41 41 41 41 41 41 40 43 45 43 45 45 5 8 8 9 18 21 18 21 21 11 19 19 11 13 24 13 24 24 16 44 44 19 37 37 17 22 43 43 24 25 33 25 33 33 23 28 36 36 41 9 30 31 30 31 31 33 34 34 32 32 36 37 45 37 45 45 39 40 40 28 42 44 42 44 44 120.7413 108.1615 92.6016 129.8856 84.758 104.2748 108.6791 100.6786 104.1609 105.6519 114.1881 112.2099 94.2134 108.9998 119.0051 106.2891 94.9237 107.9617 105.9562 106.6465 94.9595 125.6943 89.5718 128.8277 104.1426 96.6085 101.9478 103.5065 96.952 97.2315 166.2476 105.0801 97.8128 109.5545 119.3733 93.4035 113.2156 104.1132 121.8209 95.6052 160.8566 106.7732 123.5902 101.3251 160.1444 99.2579 116.4323 111.121 115.0237 108.86 106.0303 97.5747 102.8082 102.3702 163.312 165.0562 117.4777 115.2264 88.5605 108.0941 108.9186 117.7166 93.3877 105.2416 104.4292 89.9068 123.3104 114.3116 122.5664 97.0238 106.6544 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 10 4 4 6 10 14 14 10 6 23 29 26 17 1 1 14 1 10 4 4 6 10 14 14 10 6 23 29 26 17 1 1 14 1 2 3 5 9 11 15 16 19 21 25 31 36 37 40 43 44 45 2 3 5 9 11 15 16 19 21 25 31 36 37 40 43 44 45 29 12 41 29 12 23 38 17 20 35 32 35 35 38 20 41 35 29 12 41 29 12 23 38 17 20 35 32 35 35 38 20 41 35 14 1 1 1 1 5 2 1 1 2 3 4 3 3 2 2 6 14 1 1 1 1 5 2 1 1 2 3 4 3 3 2 2 6 -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 -2 183.8642 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.6947 176.7116 175.6539 179.0498 173.4761 176.8744 170.8285 174.6632 182.2398 174.1645 183.2248 178.5008 166.0444 169.1968 172.0007 187.581 168.5027 176.7733 183.0482 187.346 186.7532 189.6489 186.5585 184.837 181.5738 174.8922 176.4311 165.7147 189.5957 178.7577 180.5225 172.8461 182.6134 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 34 34 40 40 45 45 40 43 45 34 34 34 40 40 40 43 43 43 34 34 43 43 45 45 5 5 5 8 8 8 3 3 3 8 8 8 7 7 9 9 18 18 7 7 7 18 18 18 21 21 21 2 2 2 19 19 19 2 2 11 11 11 11 11 19 19 19 7 9 21 3 11 13 16 16 16 44 44 44 15 15 44 44 15 15 15 16 16 16 19 37 18 18 18 19 19 19 15 25 33 15 15 15 24 24 24 33 33 33 15 24 25 27 36 27 27 27 28 28 28 26 26 26 2 2 9 9 30 30 31 34 31 33 1 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 6 6 6 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 28 28 28 29 29 29 29 29 29 32 32 32 32 20 20 20 20 20 20 34 34 34 35 35 35 35 35 35 35 35 35 38 38 38 38 38 38 12 12 12 12 12 12 41 41 41 41 41 41 20 20 20 20 20 20 29 29 29 29 29 29 29 29 29 12 12 12 12 12 12 17 17 17 17 29 29 29 29 29 29 18 18 18 24 24 24 23 23 23 23 23 23 38 38 38 38 41 41 41 41 41 41 18 18 35 35 35 35 35 35 24 24 24 35 35 35 35 35 35 35 35 35 33 33 33 28 28 35 35 35 35 35 35 41 41 41 32 32 32 32 32 32 33 33 34 34 21 22 21 22 21 22 32 32 32 25 36 37 25 36 37 25 36 37 16 39 16 39 16 39 11 13 24 11 13 24 28 42 44 28 42 44 22 43 22 43 22 43 2 30 31 2 30 31 2 30 31 3 13 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-9.5237 117.2585 47.9857 -51.2041 100.6405 -123.868 2.5146 -3.4164 132.0751 -101.5423 -100.2803 1.9455 107.8804 26.1985 157.1164 -83.4253 -95.5675 35.3504 154.8086 139.5876 -89.4945 29.9637 84.3745 -122.2095 -11.7681 -166.149 -35.6321 154.2893 19.2946 -112.2417 33.3465 -101.6481 126.8156 76.253 -153.1605 -38.2419 -2.0234 101.8898 -108.0571 -4.1439 126.0177 -130.0691 79.8892 -25.0694 -78.0092 22.8419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00021 0.00028 0.00030 0.00039 0.00051 0.00055 0.00070 0.00089 0.00102 0.00115 0.00127 0.00146 0.00150 0.00177 0.00192 0.00198 0.00221 0.00245 0.00256 0.00285 0.00303 0.00321 0.00353 0.00374 0.00392 0.00422 0.00436 0.00462 0.00493 0.00506 0.00526 0.00556 0.00585 0.00622 0.00636 0.00675 0.00708 0.00729 0.00742 0.00787 0.00808 0.00822 0.00831 0.00858 0.00913 0.00936 0.00947 0.00967 0.00986 0.00991 0.01036 0.01056 0.01112 0.01125 0.01165 0.01172 0.01198 0.01213 0.01263 0.01269 0.01301 0.01324 0.01336 0.01389 0.01405 0.01442 0.01460 0.01504 0.01532 0.01558 0.01629 0.01637 0.01692 0.01741 0.01782 0.01831 0.01840 0.01934 0.01951 0.02021 0.02167 0.02663 0.02955 0.03412 0.03923 0.04074 0.04220 0.04316 0.04523 0.04664 0.04991 0.05040 0.05227 0.05305 0.05439 0.05532 0.06087 0.07510 0.08490 0.32340 0.34119 0.35330 0.36962 0.38726 0.40727 0.41236 0.41845 0.42540 0.43085 0.43392 0.43482 0.44897 0.45089 0.45307 0.45344 0.45695 0.46118 0.46331 0.46578 0.46949 0.47062 0.47787 0.52283 0.52553 0.52650 0.52688 0.52797 0.52802 0.52908 Angle between quadratic step and forces= 70.98 degrees. 1 2 3 0.00130748 0.00000161 0.00000000 0.00000170 0.00000063 0.00000063 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 3.47321 3.61525 1.85444 1.86096 1.84885 3.49385 3.33349 1.86438 1.85466 1.82674 3.40480 1.82446 1.86423 3.53647 3.38925 3.32847 1.84735 3.42247 3.47724 1.82311 3.48003 1.85409 1.85422 3.29897 3.42170 3.50567 1.84856 1.85840 3.32947 1.85768 1.82377 3.43509 1.84692 1.86162 3.42890 3.33482 1.82290 1.85498 3.43243 3.40747 1.82424 1.87351 3.26030 1.85410 1.85513 1.84998 1.86229 3.31675 1.84528 1.84437 1.82335 1.87102 2.10733 1.88777 1.61620 2.26693 1.47931 1.81994 1.89681 1.75717 1.81795 1.84397 1.99296 1.95843 1.64433 1.90241 2.07703 1.85509 1.65673 1.88429 1.84928 1.86133 1.65736 2.19378 1.56332 2.24847 1.81763 1.68614 1.77933 1.80653 1.69213 1.69701 2.90157 1.83399 1.70716 1.91209 2.08346 1.63020 1.97599 1.81712 2.12618 1.66862 2.80748 1.86354 2.15706 1.76846 2.79505 1.73238 2.03213 1.93943 2.00754 1.89997 1.85058 1.70300 1.79434 1.78670 2.85033 2.88077 2.05037 2.01108 1.54567 1.88660 1.90099 2.05454 1.62992 1.83681 1.82263 1.56917 2.15217 1.99511 2.13919 1.69338 1.86147 3.20904 2.94428 3.08420 3.06574 3.12501 3.02773 3.08704 2.98152 3.04845 3.18068 3.03974 3.19788 3.11543 2.89802 2.95304 3.00198 3.27391 2.94093 3.08528 3.19479 3.26981 3.25946 3.31000 3.25606 3.22601 3.16906 3.05244 3.07930 2.89227 3.30907 3.11991 3.15071 3.01673 3.18721 -1.03415 -2.91736 2.22636 0.34315 0.62416 -1.25906 -1.18585 2.15452 0.30547 -0.55155 -2.60863 1.50034 1.55724 -0.49984 -2.67406 -2.47255 1.75355 -0.42067 0.36189 2.01634 -2.92523 -1.27078 -1.16878 0.48567 2.27922 -1.60477 0.71786 0.40474 2.80394 -1.15662 -2.23279 1.79311 -0.54043 -0.38413 -2.64141 1.30824 -1.39018 2.93731 2.85700 0.90130 1.02680 -0.92891 1.76037 -0.42106 -2.51694 -0.25741 -2.43884 1.74846 -2.36357 1.73818 -0.35770 -2.06019 2.07138 -0.39991 -0.30967 -2.46129 1.35061 -0.48892 1.21497 -2.36849 -0.66461 2.23651 -1.91897 0.26112 0.33924 2.46695 -1.63614 -2.39251 -0.48578 1.51198 0.74751 -1.10218 2.77273 2.58991 0.73887 -0.93390 0.79996 -1.05108 -2.72385 -1.51976 0.31729 0.20181 2.03886 0.08923 1.66915 -2.40127 -1.74614 -0.16622 2.04655 0.83751 -0.89368 1.75651 -2.16190 0.04389 -0.05963 2.30515 -1.77225 -1.75022 0.03395 1.88287 0.45725 2.74220 -1.45605 -1.66797 0.61698 2.70192 2.43626 -1.56197 0.52297 1.47261 -2.13296 -0.20539 -2.89985 -0.62190 2.69286 0.33675 -1.95899 0.58201 -1.77409 2.21335 1.33087 -2.67316 -0.66745 -0.03532 1.77831 -1.88595 -0.07233 2.19942 -2.27013 1.39433 -0.43754 -1.36152 0.39867 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 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-0.66416 2.23839 -1.91747 0.26311 0.33866 2.46599 -1.63661 -2.38674 -0.47997 1.51753 0.74936 -1.10024 2.77399 2.59029 0.73862 -0.93393 0.80000 -1.05167 -2.72422 -1.51935 0.31746 0.20208 2.03889 0.08880 1.66875 -2.40309 -1.74662 -0.16667 2.04468 0.83215 -0.89782 1.75614 -2.16214 0.04258 -0.05997 2.30495 -1.77352 -1.75219 0.03310 1.88185 0.45808 2.74351 -1.45511 -1.66845 0.61698 2.70154 2.43517 -1.56258 0.52198 1.47269 -2.13305 -0.20545 -2.89769 -0.62383 2.69082 0.33346 -1.96043 0.58228 -1.77508 2.21421 1.33189 -2.67135 -0.66643 -0.03613 1.77746 -1.88593 -0.07235 2.19858 -2.27102 1.39443 -0.43756 -1.35503 0.40511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.006195 0.001308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.275176e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 525 A 510 A 510 780 525 75 75 1460.1651099060 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) -0.0502533222 PCM SMD-Coulomb. 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5.938169 6.950373 7.348775 3.306001 3.545142 6.406896 2.339380 3.374495 3.912592 5.363776 6.030352 7.289040 6.388621 7.229132 4.602175 4.090781 4.086830 4.983161 4.292694 5.804804 4.733235 4.807254 4.694927 7.864408 8.544348 8.105410 0.965348 0.000000 3.547237 2.392115 5.162640 6.036881 6.268822 3.189207 3.809154 5.496274 2.283470 3.335751 3.591006 4.694617 5.470603 5.797922 4.932946 5.692596 4.179954 3.764557 3.775142 4.277204 3.744728 5.105455 3.400912 3.700215 3.346709 6.554249 7.304364 6.786549 0.991418 1.563133 0.000000 2.797908 3.718866 5.356247 6.127624 6.088376 4.359093 5.125591 5.692406 3.645820 4.527257 4.456594 4.956053 5.708907 4.614662 3.845018 4.475703 5.134708 4.836158 4.848996 4.467737 4.285069 5.290839 2.768694 3.421845 2.936892 6.072709 6.933361 6.255205 2.712211 3.178207 1.725277 0.000000 3.018761 3.462963 4.486322 5.310464 5.241841 4.687878 5.509826 4.972432 3.987574 4.127673 3.868126 4.100027 4.839879 3.882058 3.026749 3.893146 4.890053 4.780394 4.531696 5.027508 4.787289 5.762203 1.814498 2.473401 2.147570 5.565789 6.459193 5.618618 2.974105 3.563003 2.094159 0.981146 0.000000 1.837943 4.098263 5.587629 6.081303 5.980046 4.035891 4.869253 5.551574 3.509767 4.862888 4.841502 5.349451 6.178752 4.423306 3.779042 4.083953 4.913520 4.562784 4.817348 3.688709 3.637742 4.463638 2.977916 3.771325 2.875393 5.470970 6.299742 5.775723 3.065943 3.660442 2.165927 0.981691 1.529394 0.000000 2.733766 3.827709 3.718815 3.335227 3.311598 3.905277 4.832244 2.573640 3.860315 3.953198 3.807027 4.081398 5.020600 3.839430 3.343723 3.515954 2.738339 2.988080 2.987182 4.359363 4.034790 4.563818 2.746844 3.182402 1.764710 2.774628 3.459006 3.098733 4.146501 5.107166 3.880318 3.808516 3.373059 3.349168 0.000000 3.172164 4.729875 4.012582 3.203537 3.004175 4.654589 5.559798 2.482141 4.734180 4.746231 4.532565 4.555927 5.441490 3.711476 3.446171 3.313605 3.265543 3.623874 3.650686 4.833510 4.623215 4.873174 3.316337 3.742509 2.380507 1.816361 2.483630 2.227780 5.122652 6.083935 4.844002 4.630612 4.160844 4.098304 0.978967 0.000000 3.344178 3.381997 3.675659 3.299448 3.546237 3.367077 4.222879 2.402012 3.408671 3.397653 3.427153 4.039983 4.984986 4.749194 4.192144 4.486170 1.761879 2.116210 2.123099 4.366347 3.853754 4.528504 3.308259 3.528564 2.359609 3.346928 3.843527 3.687972 3.898022 4.856985 3.874199 4.222202 3.851712 3.843757 0.985480 1.590223 0.000000 2.869818 6.857089 6.199400 5.648067 5.011779 6.447111 7.387290 5.256822 6.439225 7.168835 6.854724 6.553846 7.336241 2.831269 3.199871 1.855123 6.115328 6.168990 6.432197 5.270344 5.605533 5.360232 4.210536 5.061450 3.776012 2.831819 3.581934 3.203226 6.612287 7.442456 5.923710 4.814926 4.545258 4.085493 3.459501 3.108472 4.390476 0.000000 3.168485 6.699858 5.801761 5.017680 4.391584 6.287081 7.221317 4.594430 6.362562 6.896543 6.586844 6.280978 7.074736 3.010001 3.345911 2.146878 5.610011 5.766185 5.998329 5.354418 5.588654 5.333448 4.250557 4.991384 3.657999 1.873761 2.606721 2.354588 6.662052 7.551973 6.085435 5.199932 4.846026 4.482958 3.029344 2.447717 3.899273 0.976480 0.000000 1.913108 6.259368 6.134095 5.742478 5.242802 5.620599 6.550869 5.238444 5.603608 6.667297 6.454962 6.393693 7.233891 3.231583 3.327798 2.312148 5.616976 5.542627 5.934380 4.356866 4.705381 4.529733 3.944817 4.847027 3.461035 3.209911 3.967418 3.700179 5.830246 6.636345 5.138428 4.077427 3.950590 3.260782 3.070975 2.957168 3.960934 0.975999 1.543065 0.000000 5.682700 6.580068 3.769604 2.781263 1.801740 7.738284 8.641263 3.118793 7.595440 6.350306 5.659303 4.505782 4.950671 2.724885 2.968176 3.042781 5.878615 6.522211 5.899975 7.968641 7.822206 8.069704 3.907726 3.998634 3.643209 2.746725 3.326286 1.803155 7.402226 8.289623 6.987558 6.368039 5.542688 6.137965 3.863481 3.313716 4.458016 4.094425 3.546295 4.625004 0.000000 6.563305 7.458623 4.407244 3.421596 2.467119 8.700365 9.600066 3.902439 8.556690 7.188025 6.451770 5.146133 5.453393 3.229838 3.627148 3.629497 6.780941 7.455231 6.791014 8.888369 8.768440 8.966828 4.719441 4.756872 4.552576 3.433849 3.869752 2.460763 8.325726 9.199056 7.898516 7.221564 6.377418 7.014189 4.824888 4.240128 5.405479 4.729315 4.214490 5.369242 0.964873 0.000000 0.981330 5.171378 6.603556 6.515719 6.401184 3.430269 4.255973 5.760012 3.513036 5.801694 5.976043 6.658652 7.593565 5.282087 4.924018 4.582092 4.624143 4.106913 4.993181 1.817773 2.180939 2.325956 4.499899 5.293889 3.908963 4.790089 5.380452 5.455313 4.187911 4.882723 3.683655 3.279649 3.679309 2.337822 3.194664 3.647198 3.578376 3.607690 3.821529 2.651560 6.469854 7.366674 0.000000 5.162289 6.428622 3.921238 3.313039 2.386512 7.593414 8.527116 3.560603 7.376605 6.333182 5.630376 4.484949 4.962811 1.745739 2.098684 2.172466 6.041514 6.577396 6.016754 7.645327 7.561659 7.828507 3.355530 3.608050 3.234399 2.944544 3.708384 2.160624 7.064754 7.921046 6.538094 5.720724 4.902101 5.507473 3.741152 3.323005 4.487694 3.516734 3.179348 4.047605 0.990103 1.568079 6.027057 0.000000 0.984780 4.390204 5.146914 5.014011 4.864985 3.628607 4.582383 4.314435 3.564392 4.863740 4.851368 5.286975 6.220510 4.025506 3.599455 3.436233 3.810676 3.599895 4.085829 3.101596 3.073954 3.474621 3.171773 3.941453 2.457462 3.609057 4.330530 4.128565 3.923906 4.787010 3.399888 2.927826 2.893402 2.124179 1.755147 2.270044 2.379209 2.874970 2.891822 2.070150 4.993828 5.915508 1.552216 4.586187 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 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0.3306513 0.2480257 0.1981964 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.18D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22761697618 -1147.22761698 1 1.143311564403e+03 -5.631629812502e+03 1.880961320211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15099494400 LenX= 15098928284 LenY= 15098652134 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13761 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 15099494400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 6.61D+01 1.35D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 2.13D+00 1.99D-01. 135 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 2.20D-02 1.01D-02. 135 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 6.74D-05 5.47D-04. 135 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 1.10D-07 2.17D-05. 72 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.30D-10 5.71D-07. 5 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 8.99D-14 1.95D-08. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 2.62D-15 3.47D-09. 3 vectors produced by pass 8 Test12= 3.26D-14 1.00D-09 XBig12= 4.66D-15 7.10D-09. 3 vectors produced by pass 9 Test12= 3.26D-14 1.00D-09 XBig12= 4.77D-15 5.25D-09. 3 vectors produced by pass 10 Test12= 3.26D-14 1.00D-09 XBig12= 4.59D-15 4.81D-09. 3 vectors produced by pass 11 Test12= 3.26D-14 1.00D-09 XBig12= 5.58D-15 5.94D-09. 3 vectors produced by pass 12 Test12= 3.26D-14 1.00D-09 XBig12= 8.39D-16 2.21D-09. 3 vectors produced by pass 13 Test12= 3.26D-14 1.00D-09 XBig12= 4.02D-15 5.86D-09. 1 vectors produced by pass 14 Test12= 3.26D-14 1.00D-09 XBig12= 3.56D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 774 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.501 -1.219 171.402 -0.101 2.119 165.373 159.198 -2.052 158.220 0.008 2.653 153.748 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18488.700S Thu Jul 18 18:23:10 2024 -19.13149 -19.13067 -19.13029 -19.12907 -19.12854 -19.12477 -19.12294 -19.11899 -19.11750 -19.11544 -19.11330 -19.11306 -19.11286 -19.11285 -19.11238 -1.03072 -1.02721 -1.02249 -1.01845 -1.01637 -1.01412 -1.01075 -1.00925 -1.00589 -1.00520 -0.99978 -0.99733 -0.99129 -0.99027 -0.98610 -0.55209 -0.54488 -0.54230 -0.53685 -0.53655 -0.53419 -0.53172 -0.53071 -0.52898 -0.52693 -0.52612 -0.52162 -0.51935 -0.51847 -0.51194 -0.43930 -0.43498 -0.43162 -0.42806 -0.41787 -0.41055 -0.40684 -0.40049 -0.39800 -0.39389 -0.39009 -0.38464 -0.38012 -0.37666 -0.36582 -0.33267 -0.33092 -0.32982 -0.32841 -0.32596 -0.32535 -0.32268 -0.32041 -0.31964 -0.31870 -0.31773 -0.31495 -0.31380 -0.31213 -0.31105 -0.00205 0.02243 0.03346 0.04573 0.05495 0.05964 0.07169 0.07399 0.08237 0.08867 0.09951 0.10117 0.11240 0.11558 0.11824 0.12178 0.12859 0.13414 0.13749 0.14002 0.14420 0.14859 0.15487 0.16172 0.16182 0.16652 0.17035 0.17592 0.17975 0.18283 0.18655 0.18708 0.19521 0.19828 0.19903 0.20402 0.20744 0.21072 0.21548 0.22197 0.22768 0.22791 0.23459 0.23823 0.23968 0.24677 0.24918 0.25184 0.25526 0.25690 0.26226 0.26568 0.27038 0.27297 0.27488 0.27710 0.27879 0.28007 0.28121 0.28239 0.28677 0.28734 0.29130 0.29314 0.29810 0.30074 0.30470 0.30778 0.31516 0.32146 0.33530 0.34038 0.35242 0.35745 0.37432 0.38843 0.39921 0.41804 0.43555 0.44184 0.45321 0.46326 0.47205 0.47872 0.48284 0.49361 0.50091 0.51563 0.51947 0.52076 0.52574 0.52944 0.53936 0.54752 0.55207 0.55364 0.56239 0.56525 0.57360 0.58573 0.59139 0.59970 0.60305 0.61083 0.61820 0.62406 0.63122 0.63437 0.64379 0.65277 0.66152 0.67043 0.67432 0.67916 0.69233 0.69426 0.70754 0.72355 0.73832 0.75093 0.92413 0.93226 0.94423 0.95593 0.96716 0.97691 0.97920 0.98841 0.99563 1.00196 1.00721 1.01024 1.01830 1.02801 1.03040 1.03244 1.04054 1.04271 1.05134 1.06048 1.06758 1.06898 1.07090 1.07925 1.08260 1.08620 1.08886 1.09791 1.09866 1.10503 1.11386 1.11519 1.11972 1.12320 1.13370 1.14104 1.14214 1.15469 1.16521 1.17913 1.18276 1.18688 1.19014 1.21328 1.22465 1.25069 1.26354 1.26978 1.28109 1.28367 1.28755 1.29152 1.30214 1.31057 1.31332 1.31446 1.31983 1.32621 1.33253 1.33696 1.35045 1.35700 1.35848 1.37010 1.37764 1.38588 1.39742 1.40140 1.41084 1.42259 1.42874 1.43716 1.44304 1.45123 1.45705 1.46745 1.46895 1.48107 1.48339 1.48828 1.50585 1.51521 1.51985 1.52697 1.54292 1.55111 1.55978 1.57300 1.57642 1.58866 1.59369 1.60443 1.60792 1.62162 1.62831 1.63521 1.64085 1.65199 1.65986 1.67114 1.68224 1.69887 1.70896 1.72094 1.73800 1.73870 1.75304 1.75789 1.76780 1.77096 1.77718 1.79230 1.79561 1.80495 1.82364 1.84148 1.85182 1.86365 1.87705 1.91813 2.02042 2.03521 2.04126 2.05290 2.05469 2.06041 2.11426 2.18033 2.18990 2.23918 2.24937 2.26787 2.26934 2.28373 2.30835 2.31511 2.33212 2.34212 2.35146 2.35700 2.36667 2.38340 2.38921 2.40738 2.42046 2.43421 2.45658 2.47109 2.47897 2.50652 2.53503 2.54216 2.56391 2.57375 2.59902 2.60421 2.64690 2.68151 2.68451 2.69117 2.70825 2.71198 2.71967 2.72186 2.73719 2.74587 2.75815 2.76449 2.77377 2.78376 2.79459 2.80231 2.80979 2.83375 2.83604 2.84445 2.85705 2.87701 2.90120 2.93733 3.06757 3.07165 3.07342 3.08607 3.08975 3.09547 3.09874 3.10400 3.10690 3.11295 3.11456 3.11689 3.12414 3.12896 3.13452 3.13591 3.14392 3.14556 3.15262 3.15549 3.16243 3.16582 3.16882 3.17539 3.17909 3.18156 3.19076 3.19670 3.20706 3.21517 3.29636 3.29846 3.30350 3.31282 3.31634 3.32861 3.33698 3.33984 3.34711 3.35606 3.36135 3.36777 3.37908 3.38981 3.41355 3.69015 3.69333 3.70212 3.70576 3.71110 3.72025 3.73085 3.73567 3.74410 3.75063 3.75924 3.77070 3.77405 3.78793 3.82093 3.90110 3.91287 3.91664 3.92720 3.92915 3.93453 3.93839 3.94446 3.94641 3.95017 3.95852 3.96146 3.97963 4.01466 4.03457 5.01227 5.01747 5.02120 5.02396 5.03032 5.03409 5.04630 5.04989 5.06122 5.06482 5.07149 5.08620 5.14151 5.14713 5.19881 5.36205 5.38747 5.39472 5.40536 5.42403 5.44027 5.44608 5.46094 5.46580 5.47047 5.49572 5.50508 5.50983 5.51972 5.55442 5.64430 5.66053 5.66776 5.67013 5.67369 5.68056 5.68727 5.69756 5.71545 5.72286 5.73591 5.74665 5.75066 5.77575 5.78547 49.88344 49.89500 49.90775 49.91213 49.91518 49.91806 49.92458 49.93156 49.93630 49.94386 49.94617 49.95851 49.96696 49.97451 50.00553 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 -0.848795 0.365305 0.411884 -0.665132 0.391005 -0.744919 0.334396 0.299340 0.420007 -0.770643 0.414911 -0.794816 0.358140 -0.774622 0.391778 0.376405 -0.763285 0.374018 0.376054 -0.733963 0.413366 0.313288 -0.824822 0.414195 0.420493 -0.743841 0.360779 0.382606 -0.761195 0.338402 0.435654 -0.771752 0.371869 0.381034 -0.819247 0.401892 0.427531 -0.730101 0.368451 0.365611 -0.765264 0.353501 0.437661 0.407094 0.405727 -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 -0.005407 0.025213 0.009484 0.009572 -0.024792 -0.006439 -0.013213 -0.007309 0.009867 -0.000456 0.012861 -0.018848 0.010176 0.003961 -0.004669 0.00000 1.24745025e-01 1.38302420e+00 -2.51359725e+00 1.71500848e+02 -1.21919751e+00 1.71401623e+02 -1.00907598e-01 2.11893061e+00 1.65372598e+02 -12.5261 -11.0399 -3.5885 -0.0008 -0.0005 -0.0004 26.7742 33.8168 37.1971 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 26.5686 33.5535 37.1069 39.5632 42.6174 47.9143 51.6241 55.2053 61.9758 65.0640 69.3418 73.6497 78.2630 84.1023 92.7326 109.4023 136.9597 145.8386 158.4104 163.4033 169.7278 171.3672 176.4309 186.5527 190.9458 197.2733 202.9561 208.5527 217.2812 219.3974 223.9171 229.4084 235.9718 238.2791 243.6797 244.9203 249.6519 254.1471 259.9874 263.7488 266.9416 278.4501 282.0914 289.9852 304.4804 313.7259 394.9106 402.1987 424.6556 431.6821 479.3448 481.3758 485.7588 496.2497 504.8988 506.5917 531.6553 552.8596 559.2404 575.0359 585.7651 595.3754 607.5382 612.3343 628.2505 631.8255 654.9867 661.6328 662.3902 689.3013 702.3644 711.4957 721.0378 729.3080 755.2658 760.2598 775.8351 789.2302 813.7482 821.2828 851.5923 871.2967 886.8140 895.2094 1593.0083 1595.5048 1600.0750 1606.0543 1609.8477 1611.1284 1615.5965 1623.4965 1630.7833 1632.8449 1650.5495 1657.5433 1661.6824 1666.1289 1675.8895 3238.1525 3272.4064 3325.9309 3352.3805 3362.2100 3365.3473 3409.0865 3425.3861 3441.7836 3449.5556 3464.5666 3469.5994 3474.7087 3488.6189 3494.3661 3500.4893 3523.2624 3525.4927 3549.5323 3557.0779 3572.1133 3577.3357 3607.9837 3812.4609 3824.7197 3828.9495 3829.6000 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Gaussian 16 18-Jul-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(H30O15)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF224/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/ CONF224 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 1460.1651099060 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) -0.0502533222 PCM SMD-Coulomb. 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5.146914 5.014011 4.864985 3.628607 4.582383 4.314435 3.564392 4.863740 4.851368 5.286975 6.220510 4.025506 3.599455 3.436233 3.810676 3.599895 4.085829 3.101596 3.073954 3.474621 3.171773 3.941453 2.457462 3.609057 4.330530 4.128565 3.923906 4.787010 3.399888 2.927826 2.893402 2.124179 1.755147 2.270044 2.379209 2.874970 2.891822 2.070150 4.993828 5.915508 1.552216 4.586187 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:.9457,-2.3819,.6185;2.0568,2.4863,.4384;-1.6139,3.0026,.0162;-2.3318,2.164,-1.3596;-2.9575,1.4868,-1.0233;3.6743,-.1509,-1.1726;4.5546,.0898,-1.4876;-1.5742,1.6515,-1.6723;3.5658,.3103,-.3073;1.5736,3.122,-.1269;.679,3.2064,.2581;-1.0808,3.3183,.784;-1.5192,4.1102,1.1179;-2.9901,-1.0209,1.7655;-2.2526,-.3797,1.8532;-2.5745,-1.8096,1.3554;1.4695,1.2856,-2.217;2.281,.7836,-2.002;1.4654,2.011,-1.553;3.3469,-2.8664,-.7124;3.5052,-1.9181,-.9176;3.1937,-3.2863,-1.5677;-.8073,.6968,1.6783;-.9368,1.6595,1.5707;-.6068,.3781,.768;-2.4349,-1.5935,-1.8766;-2.6338,-1.7685,-2.8042;-3.1417,-.9999,-1.5424;3.1211,1.1625,1.1686;3.8643,1.458,1.7092;2.59,.5533,1.7428;1.5175,-.4913,2.6002;.6908,.0122,2.4396;1.4214,-1.2537,1.9892;-.2076,-.3439,-.792;-.9429,-.7225,-1.3159;.3349,.2213,-1.3899;-1.7995,-3.1834,.379;-2.0015,-2.7649,-.4798;-.8369,-3.0638,.4873;-4.0261,.1466,-.4679;-4.989,.2077,-.4541;1.7647,-2.6694,.1607;-3.7552,-.2607,.3929;.6062,-1.6406,.0662; 0.3306513 0.2480257 0.1981964 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.18D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22761697610 -1147.22761698 1 1.143311519371e+03 -5.631629801152e+03 1.880961353894e+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. PT229.200S Thu Jul 18 18:23:26 2024 -19.13149 -19.13067 -19.13029 -19.12907 -19.12854 -19.12477 -19.12294 -19.11899 -19.11750 -19.11544 -19.11330 -19.11306 -19.11286 -19.11285 -19.11238 -1.03072 -1.02721 -1.02249 -1.01845 -1.01637 -1.01412 -1.01075 -1.00925 -1.00589 -1.00520 -0.99978 -0.99733 -0.99129 -0.99027 -0.98610 -0.55209 -0.54488 -0.54230 -0.53685 -0.53655 -0.53419 -0.53172 -0.53071 -0.52898 -0.52693 -0.52612 -0.52162 -0.51935 -0.51847 -0.51194 -0.43930 -0.43498 -0.43162 -0.42806 -0.41787 -0.41055 -0.40684 -0.40049 -0.39800 -0.39389 -0.39008 -0.38464 -0.38012 -0.37666 -0.36582 -0.33267 -0.33092 -0.32982 -0.32841 -0.32596 -0.32535 -0.32268 -0.32041 -0.31964 -0.31870 -0.31773 -0.31495 -0.31380 -0.31213 -0.31105 -0.00205 0.02243 0.03346 0.04573 0.05495 0.05964 0.07169 0.07399 0.08237 0.08867 0.09951 0.10117 0.11240 0.11558 0.11824 0.12178 0.12859 0.13414 0.13749 0.14002 0.14420 0.14859 0.15487 0.16172 0.16182 0.16652 0.17035 0.17592 0.17975 0.18283 0.18655 0.18708 0.19521 0.19828 0.19903 0.20402 0.20744 0.21072 0.21548 0.22197 0.22768 0.22791 0.23459 0.23823 0.23968 0.24677 0.24918 0.25184 0.25527 0.25690 0.26226 0.26568 0.27038 0.27297 0.27488 0.27710 0.27879 0.28007 0.28121 0.28239 0.28677 0.28734 0.29130 0.29314 0.29810 0.30074 0.30470 0.30778 0.31516 0.32146 0.33530 0.34038 0.35242 0.35745 0.37432 0.38843 0.39921 0.41804 0.43555 0.44184 0.45321 0.46326 0.47205 0.47872 0.48284 0.49361 0.50091 0.51563 0.51947 0.52076 0.52574 0.52944 0.53936 0.54752 0.55207 0.55364 0.56239 0.56525 0.57360 0.58573 0.59139 0.59970 0.60305 0.61083 0.61820 0.62406 0.63122 0.63437 0.64379 0.65277 0.66152 0.67043 0.67432 0.67916 0.69233 0.69426 0.70754 0.72355 0.73832 0.75093 0.92413 0.93226 0.94423 0.95593 0.96716 0.97691 0.97920 0.98841 0.99563 1.00196 1.00721 1.01024 1.01830 1.02801 1.03040 1.03244 1.04054 1.04271 1.05134 1.06048 1.06758 1.06898 1.07090 1.07925 1.08260 1.08620 1.08886 1.09791 1.09866 1.10503 1.11386 1.11519 1.11972 1.12320 1.13370 1.14104 1.14214 1.15469 1.16521 1.17913 1.18276 1.18688 1.19014 1.21328 1.22465 1.25069 1.26354 1.26978 1.28109 1.28367 1.28755 1.29152 1.30214 1.31057 1.31332 1.31446 1.31983 1.32621 1.33253 1.33696 1.35045 1.35700 1.35848 1.37010 1.37764 1.38588 1.39742 1.40140 1.41084 1.42259 1.42874 1.43716 1.44304 1.45123 1.45705 1.46745 1.46895 1.48107 1.48339 1.48828 1.50585 1.51521 1.51985 1.52697 1.54292 1.55111 1.55978 1.57300 1.57642 1.58866 1.59369 1.60443 1.60792 1.62162 1.62831 1.63521 1.64085 1.65199 1.65986 1.67114 1.68224 1.69887 1.70896 1.72094 1.73801 1.73870 1.75304 1.75789 1.76780 1.77096 1.77718 1.79230 1.79561 1.80495 1.82364 1.84148 1.85182 1.86365 1.87705 1.91813 2.02042 2.03521 2.04126 2.05290 2.05469 2.06041 2.11426 2.18033 2.18990 2.23918 2.24937 2.26787 2.26934 2.28373 2.30835 2.31511 2.33212 2.34212 2.35146 2.35700 2.36667 2.38340 2.38921 2.40738 2.42046 2.43421 2.45658 2.47109 2.47897 2.50652 2.53503 2.54216 2.56391 2.57375 2.59902 2.60421 2.64690 2.68151 2.68451 2.69117 2.70825 2.71198 2.71967 2.72186 2.73719 2.74587 2.75815 2.76449 2.77377 2.78376 2.79459 2.80231 2.80979 2.83375 2.83604 2.84445 2.85705 2.87701 2.90120 2.93733 3.06757 3.07165 3.07342 3.08607 3.08975 3.09547 3.09874 3.10400 3.10689 3.11295 3.11456 3.11689 3.12414 3.12896 3.13453 3.13591 3.14392 3.14556 3.15262 3.15549 3.16243 3.16582 3.16882 3.17539 3.17909 3.18156 3.19076 3.19670 3.20706 3.21517 3.29636 3.29846 3.30350 3.31282 3.31634 3.32861 3.33698 3.33984 3.34711 3.35606 3.36135 3.36777 3.37908 3.38981 3.41355 3.69015 3.69333 3.70212 3.70576 3.71110 3.72025 3.73085 3.73567 3.74410 3.75063 3.75924 3.77070 3.77405 3.78793 3.82093 3.90110 3.91287 3.91664 3.92720 3.92915 3.93453 3.93839 3.94446 3.94641 3.95017 3.95852 3.96146 3.97963 4.01466 4.03457 5.01227 5.01747 5.02120 5.02395 5.03032 5.03409 5.04630 5.04989 5.06122 5.06482 5.07149 5.08620 5.14151 5.14713 5.19881 5.36205 5.38747 5.39472 5.40536 5.42403 5.44027 5.44608 5.46094 5.46580 5.47047 5.49572 5.50508 5.50983 5.51973 5.55442 5.64430 5.66053 5.66776 5.67013 5.67370 5.68056 5.68727 5.69756 5.71545 5.72286 5.73591 5.74665 5.75066 5.77575 5.78547 49.88344 49.89499 49.90775 49.91213 49.91518 49.91806 49.92458 49.93156 49.93630 49.94386 49.94617 49.95851 49.96696 49.97451 50.00553 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 -0.848796 0.365305 0.411884 -0.665134 0.391006 -0.744918 0.334395 0.299340 0.420007 -0.770643 0.414910 -0.794815 0.358140 -0.774622 0.391778 0.376405 -0.763285 0.374018 0.376053 -0.733961 0.413365 0.313287 -0.824821 0.414195 0.420493 -0.743843 0.360780 0.382607 -0.761195 0.338402 0.435654 -0.771751 0.371869 0.381034 -0.819245 0.401891 0.427530 -0.730100 0.368450 0.365610 -0.765264 0.353501 0.437661 0.407094 0.405728 -0.00000 0.3171 3.5153 -6.3889 7.2990 -66.6364 -125.2610 -113.0758 -7.0440 9.0557 33.6791 35.0213 -23.6032 -11.4181 -7.0440 9.0557 33.6791 30.7024 64.1663 -62.5060 -19.0860 58.6934 -70.6896 5.8453 -19.2258 0.9012 -6.7335 -2326.0352 -2650.5013 -1400.4647 156.2662 104.4842 -302.2646 301.4457 88.6242 217.7681 -1152.1674 -725.8790 -576.1949 235.0290 -42.2640 6.0684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF224 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.227617 RMSD=8.443e-09 Dipole=2.400291,1.502032,0.4785019 Quadrupole=-3.0509264,-17.406991,20.4579174,-28.3768628,-6.692437,3.6421652 PG=C01 [X(H30O15)] 0 -1.1754854998 -1.7650405165 1.5763639354 0 -0.9332336202 3.0909558937 0.4244822533 0 0.9216822838 1.9713778506 -2.6126871493 0 2.3728628156 1.0209847445 -2.2924673522 0 2.2352910454 0.1118641408 -2.6356999727 0 -0.3528031461 1.5810534046 3.5147721181 0 -0.3781704497 2.2103309579 4.2465408152 0 2.3144414469 0.9227318271 -1.3325807447 0 -1.0566133226 1.8729895865 2.8881781007 0 -0.1627645401 3.4938766783 -0.024108728 0 -0.1623640303 3.1430324868 -0.9365556344 0 0.0450420411 2.4239651522 -2.6175683352 0 -0.0100836031 2.9106749673 -3.4487178957 0 -0.5696236434 -2.3779787477 -2.6562663911 0 -0.8676098331 -1.4874152416 -2.3721223414 0 -0.4355096956 -2.865526203 -1.8153822936 0 1.6033758877 1.9817734867 1.5077196452 0 1.0414373404 1.8723780363 2.3009204649 0 1.0713207392 2.5726591803 0.9290221053 0 -0.9305156023 -1.029032663 4.2540285158 0 -0.7049311948 -0.094459023 4.0489513063 0 -0.1307334821 -1.4000496048 4.6465958538 0 -1.152428666 0.1260555262 -1.6012982681 0 -0.903947848 0.9386146047 -2.0842217026 0 -0.4279793834 0.0058586367 -0.9446411565 0 2.4967119885 -2.3397763072 -0.5356043424 0 3.4056955109 -2.5060414504 -0.2587880131 0 2.5241622278 -2.1485095736 -1.4980135576 0 -2.1501554877 2.3151060767 1.5801037092 0 -2.9015346864 2.8611965555 1.8429931656 0 -2.5352790334 1.4884883603 1.1911389172 0 -3.016654801 0.0105338827 0.4424678447 0 -2.4986980851 0.1099512784 -0.3848679705 0 -2.4985432049 -0.6619767671 0.9354245027 0 0.7737626682 -0.3328770114 0.3024658097 0 1.4981236927 -0.9511429611 0.0756954298 0 1.1716085385 0.4613700451 0.7291513151 0 0.0186653958 -3.6703327 -0.2068135546 0 0.9274192187 -3.3131895188 -0.218162958 0 -0.4391199608 -3.1486377866 0.4793643655 0 1.9986648951 -1.6032263083 -3.1344387791 0 2.3632530734 -1.9738106595 -3.9472871495 0 -1.1010739876 -1.6229115472 2.5444913151 0 1.0626940327 -1.9202055417 -3.072904713 0 -0.461345974 -1.205586121 1.1932100886 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:-1.1755,-1.765,1.5764;-.9332,3.091,.4245;.9217,1.9714,-2.6127;2.3729,1.021,-2.2925;2.2353,.1119,-2.6357;-.3528,1.5811,3.5148;-.3782,2.2103,4.2465;2.3144,.9227,-1.3326;-1.0566,1.873,2.8882;-.1628,3.4939,-.0241;-.1624,3.143,-.9366;.045,2.424,-2.6176;-.0101,2.9107,-3.4487;-.5696,-2.378,-2.6563;-.8676,-1.4874,-2.3721;-.4355,-2.8655,-1.8154;1.6034,1.9818,1.5077;1.0414,1.8724,2.3009;1.0713,2.5727,.929;-.9305,-1.029,4.254;-.7049,-.0945,4.049;-.1307,-1.4001,4.6466;-1.1524,.1261,-1.6013;-.9039,.9386,-2.0842;-.428,.0059,-.9446;2.4967,-2.3398,-.5356;3.4057,-2.506,-.2588;2.5242,-2.1485,-1.498;-2.1502,2.3151,1.5801;-2.9015,2.8612,1.843;-2.5353,1.4885,1.1911;-3.0167,.0105,.4425;-2.4987,.11,-.3849;-2.4985,-.662,.9354;.7738,-.3329,.3025;1.4981,-.9511,.0757;1.1716,.4614,.7292;.0187,-3.6703,-.2068;.9274,-3.3132,-.2182;-.4391,-3.1486,.4794;1.9987,-1.6032,-3.1344;2.3633,-1.9738,-3.9473;-1.1011,-1.6229,2.5445;1.0627,-1.9202,-3.0729;-.4613,-1.2056,1.1932; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF224/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/ CONF224 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 1460.1651099060 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) -0.0502533222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.996621 0.000000 5.992252 3.730759 0.000000 5.943111 4.753616 1.764005 0.000000 5.735647 5.317824 2.276815 0.981445 0.000000 3.953552 3.488065 6.270759 6.439485 6.832646 0.000000 4.854805 3.961278 6.985394 7.193146 7.654997 0.965463 0.000000 5.278794 4.282039 2.162894 0.966669 1.536844 5.571751 6.327295 0.000000 3.869141 2.751084 5.846610 6.271069 6.667190 0.986507 1.555388 5.484688 0.000000 5.589573 0.978367 3.192924 4.205954 4.899907 4.027243 4.464565 3.802556 3.450747 0.000000 5.606279 1.565048 2.314595 3.573368 4.221827 4.721267 5.270768 3.349796 4.128108 0.977574 0.000000 6.051985 3.264349 0.986589 2.737297 3.184860 6.202772 6.880461 3.009164 5.641849 2.813170 1.840076 0.000000 6.962178 3.985773 1.565060 3.253656 3.679137 7.097573 7.735824 3.719324 6.506018 3.477267 2.527477 0.964746 0.000000 4.319482 6.287485 4.598130 4.510380 3.750638 7.335030 8.290838 4.578719 7.003482 6.447672 5.796967 4.841278 5.376888 0.000000 3.970190 5.365332 3.901626 4.098668 3.500737 6.658532 7.597340 4.124913 6.244902 5.551869 4.898905 4.023938 4.608428 0.981141 0.000000 3.641782 6.383134 5.086581 4.818665 4.083008 6.941863 7.906613 4.705978 6.705429 6.612492 6.078628 5.371513 6.017746 0.981211 1.547857 0.000000 4.665340 2.972890 4.176430 3.994577 4.589532 2.831161 3.388201 3.113598 2.998840 2.784278 3.231229 4.431923 5.294562 6.408443 5.761442 6.220641 0.000000 4.320942 2.984171 4.916064 4.857651 5.375399 1.871420 2.432064 3.965438 2.178690 3.079792 3.680347 5.048622 5.936506 6.725679 6.063827 6.447717 0.978218 0.000000 4.927761 2.131063 3.595502 3.805220 4.485263 3.114083 3.638439 3.063080 2.975892 1.811095 2.308178 3.695086 4.521979 6.328966 5.580431 6.275042 0.983422 1.540582 0.000000 2.787760 5.624921 7.719125 7.613901 7.667616 2.773590 3.286125 6.749025 3.209857 6.272847 6.703607 7.752016 8.700620 7.049970 6.642285 6.360463 4.798726 4.015148 5.294828 0.000000 3.020919 4.830711 7.161772 7.136569 7.305617 1.793511 2.336209 6.253973 2.311261 5.455265 5.969172 7.165710 8.107323 7.084682 6.572441 6.491672 4.012092 3.158142 4.472421 0.983043 0.000000 3.263595 6.216058 8.072874 7.764020 7.804857 3.196454 3.640895 6.864747 3.829109 6.765133 7.198068 8.211094 9.172296 7.381109 7.057834 6.633074 4.929139 4.193443 5.572047 0.965098 1.546431 0.000000 3.697880 3.597564 2.954667 3.702201 3.542151 5.378717 6.256269 3.567365 4.818336 3.848270 3.244112 2.783367 3.531574 2.778994 1.810685 3.083726 4.550180 4.805206 4.163346 5.972297 5.672231 6.512222 0.000000 4.558878 3.305605 2.163054 3.284454 3.292790 5.662616 6.478600 3.305033 5.061731 3.364934 2.593558 1.841550 2.559270 3.382129 2.443323 3.842290 4.502987 4.887321 3.956188 6.636698 6.222753 7.167365 0.977348 0.000000 3.170223 3.412859 2.909850 3.269837 3.156569 4.730038 5.640084 2.917538 4.309508 3.617180 3.148409 2.978200 3.857849 2.938095 2.112071 3.000516 3.747628 4.022033 3.513827 5.324444 5.002273 5.772942 0.985126 1.547651 0.000000 4.275016 6.494547 5.037960 3.794288 3.238716 6.316502 7.199815 3.363384 6.488128 6.431637 6.106770 5.747912 6.506727 3.728415 3.926573 3.242247 4.863025 5.282607 5.320610 6.033616 6.025788 5.885725 4.531253 4.970971 3.771357 0.000000 4.990399 7.114741 5.635463 4.200299 3.724646 6.713450 7.540544 3.755044 6.999393 6.984841 6.715836 6.415824 7.154301 4.644078 4.874928 4.160177 5.148727 5.595747 5.714315 6.430381 6.424142 6.147547 5.432013 5.811273 4.634339 0.964636 0.000000 4.825582 6.565179 4.558938 3.271046 2.546972 6.878560 7.773219 3.082835 6.945004 6.420942 5.960963 5.320429 5.985232 3.311452 3.564440 3.061779 5.190522 5.726946 5.503697 6.802501 6.739064 6.735346 4.324539 4.650367 3.696304 0.981615 1.562245 0.000000 4.194948 1.848865 5.209014 6.093378 6.469885 2.740849 3.203248 5.509543 1.761352 2.812956 3.312152 4.738269 5.497605 6.516898 5.632422 6.427152 3.768998 3.301795 3.296688 4.452040 3.740306 5.223392 3.988574 4.107924 3.830516 6.909235 7.582379 7.158765 0.000000 4.944937 2.437042 5.938169 6.950373 7.348775 3.306001 3.545142 6.406896 2.339380 3.374495 3.912592 5.363776 6.030352 7.289040 6.388621 7.229132 4.602175 4.090781 4.086830 4.983161 4.292694 5.804804 4.733235 4.807254 4.694927 7.864408 8.544348 8.105410 0.965348 0.000000 3.547237 2.392115 5.162640 6.036881 6.268822 3.189207 3.809154 5.496274 2.283470 3.335751 3.591006 4.694617 5.470603 5.797922 4.932946 5.692596 4.179954 3.764557 3.775142 4.277204 3.744728 5.105455 3.400912 3.700215 3.346709 6.554249 7.304364 6.786549 0.991418 1.563133 0.000000 2.797908 3.718866 5.356247 6.127624 6.088376 4.359093 5.125591 5.692406 3.645820 4.527257 4.456594 4.956053 5.708907 4.614662 3.845018 4.475703 5.134708 4.836158 4.848996 4.467737 4.285069 5.290839 2.768694 3.421845 2.936892 6.072709 6.933361 6.255205 2.712211 3.178207 1.725277 0.000000 3.018761 3.462963 4.486322 5.310464 5.241841 4.687878 5.509826 4.972432 3.987574 4.127673 3.868126 4.100027 4.839879 3.882058 3.026749 3.893146 4.890053 4.780394 4.531696 5.027508 4.787289 5.762203 1.814498 2.473401 2.147570 5.565789 6.459193 5.618618 2.974105 3.563003 2.094159 0.981146 0.000000 1.837943 4.098263 5.587629 6.081303 5.980046 4.035891 4.869253 5.551574 3.509767 4.862888 4.841502 5.349451 6.178752 4.423306 3.779042 4.083953 4.913520 4.562784 4.817348 3.688709 3.637742 4.463638 2.977916 3.771325 2.875393 5.470970 6.299742 5.775723 3.065943 3.660442 2.165927 0.981691 1.529394 0.000000 2.733766 3.827709 3.718815 3.335227 3.311598 3.905277 4.832244 2.573640 3.860315 3.953198 3.807027 4.081398 5.020600 3.839430 3.343723 3.515954 2.738339 2.988080 2.987182 4.359363 4.034790 4.563818 2.746844 3.182402 1.764710 2.774628 3.459006 3.098733 4.146501 5.107166 3.880318 3.808516 3.373059 3.349168 0.000000 3.172164 4.729875 4.012582 3.203537 3.004175 4.654589 5.559798 2.482141 4.734180 4.746231 4.532565 4.555927 5.441490 3.711476 3.446171 3.313605 3.265543 3.623874 3.650686 4.833510 4.623215 4.873174 3.316337 3.742509 2.380507 1.816361 2.483630 2.227780 5.122652 6.083935 4.844002 4.630612 4.160844 4.098304 0.978967 0.000000 3.344178 3.381997 3.675659 3.299448 3.546237 3.367077 4.222879 2.402012 3.408671 3.397653 3.427153 4.039983 4.984986 4.749194 4.192144 4.486170 1.761879 2.116210 2.123099 4.366347 3.853754 4.528504 3.308259 3.528564 2.359609 3.346928 3.843527 3.687972 3.898022 4.856985 3.874199 4.222202 3.851712 3.843757 0.985480 1.590223 0.000000 2.869818 6.857089 6.199400 5.648067 5.011779 6.447111 7.387290 5.256822 6.439225 7.168835 6.854724 6.553846 7.336241 2.831269 3.199871 1.855123 6.115328 6.168990 6.432197 5.270344 5.605533 5.360232 4.210536 5.061450 3.776012 2.831819 3.581934 3.203226 6.612287 7.442456 5.923710 4.814926 4.545258 4.085493 3.459501 3.108472 4.390476 0.000000 3.168485 6.699858 5.801761 5.017680 4.391584 6.287081 7.221317 4.594430 6.362562 6.896543 6.586844 6.280978 7.074736 3.010001 3.345911 2.146878 5.610011 5.766185 5.998329 5.354418 5.588654 5.333448 4.250557 4.991384 3.657999 1.873761 2.606721 2.354588 6.662052 7.551973 6.085435 5.199932 4.846026 4.482958 3.029344 2.447717 3.899273 0.976480 0.000000 1.913108 6.259368 6.134095 5.742478 5.242802 5.620599 6.550869 5.238444 5.603608 6.667297 6.454962 6.393693 7.233891 3.231583 3.327798 2.312148 5.616976 5.542627 5.934380 4.356866 4.705381 4.529733 3.944817 4.847027 3.461035 3.209911 3.967418 3.700179 5.830246 6.636345 5.138428 4.077427 3.950590 3.260782 3.070975 2.957168 3.960934 0.975999 1.543065 0.000000 5.682700 6.580068 3.769604 2.781263 1.801740 7.738284 8.641263 3.118793 7.595440 6.350306 5.659303 4.505782 4.950671 2.724885 2.968176 3.042781 5.878615 6.522211 5.899975 7.968641 7.822206 8.069704 3.907726 3.998634 3.643209 2.746725 3.326286 1.803155 7.402226 8.289623 6.987558 6.368039 5.542688 6.137965 3.863481 3.313716 4.458016 4.094425 3.546295 4.625004 0.000000 6.563305 7.458623 4.407244 3.421596 2.467119 8.700365 9.600066 3.902439 8.556690 7.188025 6.451770 5.146133 5.453393 3.229838 3.627148 3.629497 6.780941 7.455231 6.791014 8.888369 8.768440 8.966828 4.719441 4.756872 4.552576 3.433849 3.869752 2.460763 8.325726 9.199056 7.898516 7.221564 6.377418 7.014189 4.824888 4.240128 5.405479 4.729315 4.214490 5.369242 0.964873 0.000000 0.981330 5.171378 6.603556 6.515719 6.401184 3.430269 4.255973 5.760012 3.513036 5.801694 5.976043 6.658652 7.593565 5.282087 4.924018 4.582092 4.624143 4.106913 4.993181 1.817773 2.180939 2.325956 4.499899 5.293889 3.908963 4.790089 5.380452 5.455313 4.187911 4.882723 3.683655 3.279649 3.679309 2.337822 3.194664 3.647198 3.578376 3.607690 3.821529 2.651560 6.469854 7.366674 0.000000 5.162289 6.428622 3.921238 3.313039 2.386512 7.593414 8.527116 3.560603 7.376605 6.333182 5.630376 4.484949 4.962811 1.745739 2.098684 2.172466 6.041514 6.577396 6.016754 7.645327 7.561659 7.828507 3.355530 3.608050 3.234399 2.944544 3.708384 2.160624 7.064754 7.921046 6.538094 5.720724 4.902101 5.507473 3.741152 3.323005 4.487694 3.516734 3.179348 4.047605 0.990103 1.568079 6.027057 0.000000 0.984780 4.390204 5.146914 5.014011 4.864985 3.628607 4.582383 4.314435 3.564392 4.863740 4.851368 5.286975 6.220510 4.025506 3.599455 3.436233 3.810676 3.599895 4.085829 3.101596 3.073954 3.474621 3.171773 3.941453 2.457462 3.609057 4.330530 4.128565 3.923906 4.787010 3.399888 2.927826 2.893402 2.124179 1.755147 2.270044 2.379209 2.874970 2.891822 2.070150 4.993828 5.915508 1.552216 4.586187 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:.9457,-2.3819,.6185;2.0568,2.4863,.4384;-1.6139,3.0026,.0162;-2.3318,2.164,-1.3596;-2.9575,1.4868,-1.0233;3.6743,-.1509,-1.1726;4.5546,.0898,-1.4876;-1.5742,1.6515,-1.6723;3.5658,.3103,-.3073;1.5736,3.122,-.1269;.679,3.2064,.2581;-1.0808,3.3183,.784;-1.5192,4.1102,1.1179;-2.9901,-1.0209,1.7655;-2.2526,-.3797,1.8532;-2.5745,-1.8096,1.3554;1.4695,1.2856,-2.217;2.281,.7836,-2.002;1.4654,2.011,-1.553;3.3469,-2.8664,-.7124;3.5052,-1.9181,-.9176;3.1937,-3.2863,-1.5677;-.8073,.6968,1.6783;-.9368,1.6595,1.5707;-.6068,.3781,.768;-2.4349,-1.5935,-1.8766;-2.6338,-1.7685,-2.8042;-3.1417,-.9999,-1.5424;3.1211,1.1625,1.1686;3.8643,1.458,1.7092;2.59,.5533,1.7428;1.5175,-.4913,2.6002;.6908,.0122,2.4396;1.4214,-1.2537,1.9892;-.2076,-.3439,-.792;-.9429,-.7225,-1.3159;.3349,.2213,-1.3899;-1.7995,-3.1834,.379;-2.0015,-2.7649,-.4798;-.8369,-3.0638,.4873;-4.0261,.1466,-.4679;-4.989,.2077,-.4541;1.7647,-2.6694,.1607;-3.7552,-.2607,.3929;.6062,-1.6406,.0662; 0.3306513 0.2480257 0.1981964 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 510 RedAO= T EigKep= 1.18D-04 NBF= 510 NBsUse= 510 1.00D-06 EigRej= -1.00D+00 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 523 523 523 523 523 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.22761697610 -1147.22761698 1 1.143311519371e+03 -5.631629801152e+03 1.880961353894e+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. PT18054.200S Thu Jul 18 18:43:35 2024 -19.13149 -19.13067 -19.13029 -19.12907 -19.12854 -19.12477 -19.12294 -19.11899 -19.11750 -19.11544 -19.11330 -19.11306 -19.11286 -19.11285 -19.11238 -1.03072 -1.02721 -1.02249 -1.01845 -1.01637 -1.01412 -1.01075 -1.00925 -1.00589 -1.00520 -0.99978 -0.99733 -0.99129 -0.99027 -0.98610 -0.55209 -0.54488 -0.54230 -0.53685 -0.53655 -0.53419 -0.53172 -0.53071 -0.52898 -0.52693 -0.52612 -0.52162 -0.51935 -0.51847 -0.51194 -0.43930 -0.43498 -0.43162 -0.42806 -0.41787 -0.41055 -0.40684 -0.40049 -0.39800 -0.39389 -0.39008 -0.38464 -0.38012 -0.37666 -0.36582 -0.33267 -0.33092 -0.32982 -0.32841 -0.32596 -0.32535 -0.32268 -0.32041 -0.31964 -0.31870 -0.31773 -0.31495 -0.31380 -0.31213 -0.31105 -0.00205 0.02243 0.03346 0.04573 0.05495 0.05964 0.07169 0.07399 0.08237 0.08867 0.09951 0.10117 0.11240 0.11558 0.11824 0.12178 0.12859 0.13414 0.13749 0.14002 0.14420 0.14859 0.15487 0.16172 0.16182 0.16652 0.17035 0.17592 0.17975 0.18283 0.18655 0.18708 0.19521 0.19828 0.19903 0.20402 0.20744 0.21072 0.21548 0.22197 0.22768 0.22791 0.23459 0.23823 0.23968 0.24677 0.24918 0.25184 0.25527 0.25690 0.26226 0.26568 0.27038 0.27297 0.27488 0.27710 0.27879 0.28007 0.28121 0.28239 0.28677 0.28734 0.29130 0.29314 0.29810 0.30074 0.30470 0.30778 0.31516 0.32146 0.33530 0.34038 0.35242 0.35745 0.37432 0.38843 0.39921 0.41804 0.43555 0.44184 0.45321 0.46326 0.47205 0.47872 0.48284 0.49361 0.50091 0.51563 0.51947 0.52076 0.52574 0.52944 0.53936 0.54752 0.55207 0.55364 0.56239 0.56525 0.57360 0.58573 0.59139 0.59970 0.60305 0.61083 0.61820 0.62406 0.63122 0.63437 0.64379 0.65277 0.66152 0.67043 0.67432 0.67916 0.69233 0.69426 0.70754 0.72355 0.73832 0.75093 0.92413 0.93226 0.94423 0.95593 0.96716 0.97691 0.97920 0.98841 0.99563 1.00196 1.00721 1.01024 1.01830 1.02801 1.03040 1.03244 1.04054 1.04271 1.05134 1.06048 1.06758 1.06898 1.07090 1.07925 1.08260 1.08620 1.08886 1.09791 1.09866 1.10503 1.11386 1.11519 1.11972 1.12320 1.13370 1.14104 1.14214 1.15469 1.16521 1.17913 1.18276 1.18688 1.19014 1.21328 1.22465 1.25069 1.26354 1.26978 1.28109 1.28367 1.28755 1.29152 1.30214 1.31057 1.31332 1.31446 1.31983 1.32621 1.33253 1.33696 1.35045 1.35700 1.35848 1.37010 1.37764 1.38588 1.39742 1.40140 1.41084 1.42259 1.42874 1.43716 1.44304 1.45123 1.45705 1.46745 1.46895 1.48107 1.48339 1.48828 1.50585 1.51521 1.51985 1.52697 1.54292 1.55111 1.55978 1.57300 1.57642 1.58866 1.59369 1.60443 1.60792 1.62162 1.62831 1.63521 1.64085 1.65199 1.65986 1.67114 1.68224 1.69887 1.70896 1.72094 1.73801 1.73870 1.75304 1.75789 1.76780 1.77096 1.77718 1.79230 1.79561 1.80495 1.82364 1.84148 1.85182 1.86365 1.87705 1.91813 2.02042 2.03521 2.04126 2.05290 2.05469 2.06041 2.11426 2.18033 2.18990 2.23918 2.24937 2.26787 2.26934 2.28373 2.30835 2.31511 2.33212 2.34212 2.35146 2.35700 2.36667 2.38340 2.38921 2.40738 2.42046 2.43421 2.45658 2.47109 2.47897 2.50652 2.53503 2.54216 2.56391 2.57375 2.59902 2.60421 2.64690 2.68151 2.68451 2.69117 2.70825 2.71198 2.71967 2.72186 2.73719 2.74587 2.75815 2.76449 2.77377 2.78376 2.79459 2.80231 2.80979 2.83375 2.83604 2.84445 2.85705 2.87701 2.90120 2.93733 3.06757 3.07165 3.07342 3.08607 3.08975 3.09547 3.09874 3.10400 3.10689 3.11295 3.11456 3.11689 3.12414 3.12896 3.13453 3.13591 3.14392 3.14556 3.15262 3.15549 3.16243 3.16582 3.16882 3.17539 3.17909 3.18156 3.19076 3.19670 3.20706 3.21517 3.29636 3.29846 3.30350 3.31282 3.31634 3.32861 3.33698 3.33984 3.34711 3.35606 3.36135 3.36777 3.37908 3.38981 3.41355 3.69015 3.69333 3.70212 3.70576 3.71110 3.72025 3.73085 3.73567 3.74410 3.75063 3.75924 3.77070 3.77405 3.78793 3.82093 3.90110 3.91287 3.91664 3.92720 3.92915 3.93453 3.93839 3.94446 3.94641 3.95017 3.95852 3.96146 3.97963 4.01466 4.03457 5.01227 5.01747 5.02120 5.02395 5.03032 5.03409 5.04630 5.04989 5.06122 5.06482 5.07149 5.08620 5.14151 5.14713 5.19881 5.36205 5.38747 5.39472 5.40536 5.42403 5.44027 5.44608 5.46094 5.46580 5.47047 5.49572 5.50508 5.50983 5.51973 5.55442 5.64430 5.66053 5.66776 5.67013 5.67370 5.68056 5.68727 5.69756 5.71545 5.72286 5.73591 5.74665 5.75066 5.77575 5.78547 49.88344 49.89499 49.90775 49.91213 49.91518 49.91806 49.92458 49.93156 49.93630 49.94386 49.94617 49.95851 49.96696 49.97451 50.00553 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 -0.848796 0.365305 0.411884 -0.665134 0.391006 -0.744918 0.334395 0.299340 0.420007 -0.770643 0.414910 -0.794815 0.358140 -0.774622 0.391778 0.376405 -0.763285 0.374018 0.376053 -0.733961 0.413365 0.313287 -0.824821 0.414195 0.420493 -0.743843 0.360780 0.382607 -0.761195 0.338402 0.435654 -0.771751 0.371869 0.381034 -0.819245 0.401891 0.427530 -0.730100 0.368450 0.365610 -0.765264 0.353501 0.437661 0.407094 0.405728 -0.00000 0.3171 3.5153 -6.3889 7.2990 -66.6364 -125.2610 -113.0758 -7.0440 9.0557 33.6791 35.0213 -23.6032 -11.4181 -7.0440 9.0557 33.6791 30.7024 64.1663 -62.5060 -19.0860 58.6934 -70.6896 5.8453 -19.2258 0.9012 -6.7335 -2326.0352 -2650.5013 -1400.4647 156.2662 104.4842 -302.2646 301.4457 88.6242 217.7681 -1152.1674 -725.8790 -576.1949 235.0290 -42.2640 6.0684 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF224water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.227617 RMSD=8.443e-09 Dipole=2.400291,1.502032,0.4785019 Quadrupole=-3.0509264,-17.406991,20.4579174,-28.3768628,-6.692437,3.6421652 PG=C01 [X(H30O15)] 0 -1.1754854998 -1.7650405165 1.5763639354 0 -0.9332336202 3.0909558937 0.4244822533 0 0.9216822838 1.9713778506 -2.6126871493 0 2.3728628156 1.0209847445 -2.2924673522 0 2.2352910454 0.1118641408 -2.6356999727 0 -0.3528031461 1.5810534046 3.5147721181 0 -0.3781704497 2.2103309579 4.2465408152 0 2.3144414469 0.9227318271 -1.3325807447 0 -1.0566133226 1.8729895865 2.8881781007 0 -0.1627645401 3.4938766783 -0.024108728 0 -0.1623640303 3.1430324868 -0.9365556344 0 0.0450420411 2.4239651522 -2.6175683352 0 -0.0100836031 2.9106749673 -3.4487178957 0 -0.5696236434 -2.3779787477 -2.6562663911 0 -0.8676098331 -1.4874152416 -2.3721223414 0 -0.4355096956 -2.865526203 -1.8153822936 0 1.6033758877 1.9817734867 1.5077196452 0 1.0414373404 1.8723780363 2.3009204649 0 1.0713207392 2.5726591803 0.9290221053 0 -0.9305156023 -1.029032663 4.2540285158 0 -0.7049311948 -0.094459023 4.0489513063 0 -0.1307334821 -1.4000496048 4.6465958538 0 -1.152428666 0.1260555262 -1.6012982681 0 -0.903947848 0.9386146047 -2.0842217026 0 -0.4279793834 0.0058586367 -0.9446411565 0 2.4967119885 -2.3397763072 -0.5356043424 0 3.4056955109 -2.5060414504 -0.2587880131 0 2.5241622278 -2.1485095736 -1.4980135576 0 -2.1501554877 2.3151060767 1.5801037092 0 -2.9015346864 2.8611965555 1.8429931656 0 -2.5352790334 1.4884883603 1.1911389172 0 -3.016654801 0.0105338827 0.4424678447 0 -2.4986980851 0.1099512784 -0.3848679705 0 -2.4985432049 -0.6619767671 0.9354245027 0 0.7737626682 -0.3328770114 0.3024658097 0 1.4981236927 -0.9511429611 0.0756954298 0 1.1716085385 0.4613700451 0.7291513151 0 0.0186653958 -3.6703327 -0.2068135546 0 0.9274192187 -3.3131895188 -0.218162958 0 -0.4391199608 -3.1486377866 0.4793643655 0 1.9986648951 -1.6032263083 -3.1344387791 0 2.3632530734 -1.9738106595 -3.9472871495 0 -1.1010739876 -1.6229115472 2.5444913151 0 1.0626940327 -1.9202055417 -3.072904713 0 -0.461345974 -1.205586121 1.1932100886 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:-1.1755,-1.765,1.5764;-.9332,3.091,.4245;.9217,1.9714,-2.6127;2.3729,1.021,-2.2925;2.2353,.1119,-2.6357;-.3528,1.5811,3.5148;-.3782,2.2103,4.2465;2.3144,.9227,-1.3326;-1.0566,1.873,2.8882;-.1628,3.4939,-.0241;-.1624,3.143,-.9366;.045,2.424,-2.6176;-.0101,2.9107,-3.4487;-.5696,-2.378,-2.6563;-.8676,-1.4874,-2.3721;-.4355,-2.8655,-1.8154;1.6034,1.9818,1.5077;1.0414,1.8724,2.3009;1.0713,2.5727,.929;-.9305,-1.029,4.254;-.7049,-.0945,4.049;-.1307,-1.4001,4.6466;-1.1524,.1261,-1.6013;-.9039,.9386,-2.0842;-.428,.0059,-.9446;2.4967,-2.3398,-.5356;3.4057,-2.506,-.2588;2.5242,-2.1485,-1.498;-2.1502,2.3151,1.5801;-2.9015,2.8612,1.843;-2.5353,1.4885,1.1911;-3.0167,.0105,.4425;-2.4987,.11,-.3849;-2.4985,-.662,.9354;.7738,-.3329,.3025;1.4981,-.9511,.0757;1.1716,.4614,.7292;.0187,-3.6703,-.2068;.9274,-3.3132,-.2182;-.4391,-3.1486,.4794;1.9987,-1.6032,-3.1344;2.3633,-1.9738,-3.9473;-1.1011,-1.6229,2.5445;1.0627,-1.9202,-3.0729;-.4613,-1.2056,1.1932; oldchk=/home/lamsabhi/diver/BF3-H2O/15-agua/water/CONF224/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/ CONF224 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 1460.1651099060 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) -0.0502533222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.996621 0.000000 5.992252 3.730759 0.000000 5.943111 4.753616 1.764005 0.000000 5.735647 5.317824 2.276815 0.981445 0.000000 3.953552 3.488065 6.270759 6.439485 6.832646 0.000000 4.854805 3.961278 6.985394 7.193146 7.654997 0.965463 0.000000 5.278794 4.282039 2.162894 0.966669 1.536844 5.571751 6.327295 0.000000 3.869141 2.751084 5.846610 6.271069 6.667190 0.986507 1.555388 5.484688 0.000000 5.589573 0.978367 3.192924 4.205954 4.899907 4.027243 4.464565 3.802556 3.450747 0.000000 5.606279 1.565048 2.314595 3.573368 4.221827 4.721267 5.270768 3.349796 4.128108 0.977574 0.000000 6.051985 3.264349 0.986589 2.737297 3.184860 6.202772 6.880461 3.009164 5.641849 2.813170 1.840076 0.000000 6.962178 3.985773 1.565060 3.253656 3.679137 7.097573 7.735824 3.719324 6.506018 3.477267 2.527477 0.964746 0.000000 4.319482 6.287485 4.598130 4.510380 3.750638 7.335030 8.290838 4.578719 7.003482 6.447672 5.796967 4.841278 5.376888 0.000000 3.970190 5.365332 3.901626 4.098668 3.500737 6.658532 7.597340 4.124913 6.244902 5.551869 4.898905 4.023938 4.608428 0.981141 0.000000 3.641782 6.383134 5.086581 4.818665 4.083008 6.941863 7.906613 4.705978 6.705429 6.612492 6.078628 5.371513 6.017746 0.981211 1.547857 0.000000 4.665340 2.972890 4.176430 3.994577 4.589532 2.831161 3.388201 3.113598 2.998840 2.784278 3.231229 4.431923 5.294562 6.408443 5.761442 6.220641 0.000000 4.320942 2.984171 4.916064 4.857651 5.375399 1.871420 2.432064 3.965438 2.178690 3.079792 3.680347 5.048622 5.936506 6.725679 6.063827 6.447717 0.978218 0.000000 4.927761 2.131063 3.595502 3.805220 4.485263 3.114083 3.638439 3.063080 2.975892 1.811095 2.308178 3.695086 4.521979 6.328966 5.580431 6.275042 0.983422 1.540582 0.000000 2.787760 5.624921 7.719125 7.613901 7.667616 2.773590 3.286125 6.749025 3.209857 6.272847 6.703607 7.752016 8.700620 7.049970 6.642285 6.360463 4.798726 4.015148 5.294828 0.000000 3.020919 4.830711 7.161772 7.136569 7.305617 1.793511 2.336209 6.253973 2.311261 5.455265 5.969172 7.165710 8.107323 7.084682 6.572441 6.491672 4.012092 3.158142 4.472421 0.983043 0.000000 3.263595 6.216058 8.072874 7.764020 7.804857 3.196454 3.640895 6.864747 3.829109 6.765133 7.198068 8.211094 9.172296 7.381109 7.057834 6.633074 4.929139 4.193443 5.572047 0.965098 1.546431 0.000000 3.697880 3.597564 2.954667 3.702201 3.542151 5.378717 6.256269 3.567365 4.818336 3.848270 3.244112 2.783367 3.531574 2.778994 1.810685 3.083726 4.550180 4.805206 4.163346 5.972297 5.672231 6.512222 0.000000 4.558878 3.305605 2.163054 3.284454 3.292790 5.662616 6.478600 3.305033 5.061731 3.364934 2.593558 1.841550 2.559270 3.382129 2.443323 3.842290 4.502987 4.887321 3.956188 6.636698 6.222753 7.167365 0.977348 0.000000 3.170223 3.412859 2.909850 3.269837 3.156569 4.730038 5.640084 2.917538 4.309508 3.617180 3.148409 2.978200 3.857849 2.938095 2.112071 3.000516 3.747628 4.022033 3.513827 5.324444 5.002273 5.772942 0.985126 1.547651 0.000000 4.275016 6.494547 5.037960 3.794288 3.238716 6.316502 7.199815 3.363384 6.488128 6.431637 6.106770 5.747912 6.506727 3.728415 3.926573 3.242247 4.863025 5.282607 5.320610 6.033616 6.025788 5.885725 4.531253 4.970971 3.771357 0.000000 4.990399 7.114741 5.635463 4.200299 3.724646 6.713450 7.540544 3.755044 6.999393 6.984841 6.715836 6.415824 7.154301 4.644078 4.874928 4.160177 5.148727 5.595747 5.714315 6.430381 6.424142 6.147547 5.432013 5.811273 4.634339 0.964636 0.000000 4.825582 6.565179 4.558938 3.271046 2.546972 6.878560 7.773219 3.082835 6.945004 6.420942 5.960963 5.320429 5.985232 3.311452 3.564440 3.061779 5.190522 5.726946 5.503697 6.802501 6.739064 6.735346 4.324539 4.650367 3.696304 0.981615 1.562245 0.000000 4.194948 1.848865 5.209014 6.093378 6.469885 2.740849 3.203248 5.509543 1.761352 2.812956 3.312152 4.738269 5.497605 6.516898 5.632422 6.427152 3.768998 3.301795 3.296688 4.452040 3.740306 5.223392 3.988574 4.107924 3.830516 6.909235 7.582379 7.158765 0.000000 4.944937 2.437042 5.938169 6.950373 7.348775 3.306001 3.545142 6.406896 2.339380 3.374495 3.912592 5.363776 6.030352 7.289040 6.388621 7.229132 4.602175 4.090781 4.086830 4.983161 4.292694 5.804804 4.733235 4.807254 4.694927 7.864408 8.544348 8.105410 0.965348 0.000000 3.547237 2.392115 5.162640 6.036881 6.268822 3.189207 3.809154 5.496274 2.283470 3.335751 3.591006 4.694617 5.470603 5.797922 4.932946 5.692596 4.179954 3.764557 3.775142 4.277204 3.744728 5.105455 3.400912 3.700215 3.346709 6.554249 7.304364 6.786549 0.991418 1.563133 0.000000 2.797908 3.718866 5.356247 6.127624 6.088376 4.359093 5.125591 5.692406 3.645820 4.527257 4.456594 4.956053 5.708907 4.614662 3.845018 4.475703 5.134708 4.836158 4.848996 4.467737 4.285069 5.290839 2.768694 3.421845 2.936892 6.072709 6.933361 6.255205 2.712211 3.178207 1.725277 0.000000 3.018761 3.462963 4.486322 5.310464 5.241841 4.687878 5.509826 4.972432 3.987574 4.127673 3.868126 4.100027 4.839879 3.882058 3.026749 3.893146 4.890053 4.780394 4.531696 5.027508 4.787289 5.762203 1.814498 2.473401 2.147570 5.565789 6.459193 5.618618 2.974105 3.563003 2.094159 0.981146 0.000000 1.837943 4.098263 5.587629 6.081303 5.980046 4.035891 4.869253 5.551574 3.509767 4.862888 4.841502 5.349451 6.178752 4.423306 3.779042 4.083953 4.913520 4.562784 4.817348 3.688709 3.637742 4.463638 2.977916 3.771325 2.875393 5.470970 6.299742 5.775723 3.065943 3.660442 2.165927 0.981691 1.529394 0.000000 2.733766 3.827709 3.718815 3.335227 3.311598 3.905277 4.832244 2.573640 3.860315 3.953198 3.807027 4.081398 5.020600 3.839430 3.343723 3.515954 2.738339 2.988080 2.987182 4.359363 4.034790 4.563818 2.746844 3.182402 1.764710 2.774628 3.459006 3.098733 4.146501 5.107166 3.880318 3.808516 3.373059 3.349168 0.000000 3.172164 4.729875 4.012582 3.203537 3.004175 4.654589 5.559798 2.482141 4.734180 4.746231 4.532565 4.555927 5.441490 3.711476 3.446171 3.313605 3.265543 3.623874 3.650686 4.833510 4.623215 4.873174 3.316337 3.742509 2.380507 1.816361 2.483630 2.227780 5.122652 6.083935 4.844002 4.630612 4.160844 4.098304 0.978967 0.000000 3.344178 3.381997 3.675659 3.299448 3.546237 3.367077 4.222879 2.402012 3.408671 3.397653 3.427153 4.039983 4.984986 4.749194 4.192144 4.486170 1.761879 2.116210 2.123099 4.366347 3.853754 4.528504 3.308259 3.528564 2.359609 3.346928 3.843527 3.687972 3.898022 4.856985 3.874199 4.222202 3.851712 3.843757 0.985480 1.590223 0.000000 2.869818 6.857089 6.199400 5.648067 5.011779 6.447111 7.387290 5.256822 6.439225 7.168835 6.854724 6.553846 7.336241 2.831269 3.199871 1.855123 6.115328 6.168990 6.432197 5.270344 5.605533 5.360232 4.210536 5.061450 3.776012 2.831819 3.581934 3.203226 6.612287 7.442456 5.923710 4.814926 4.545258 4.085493 3.459501 3.108472 4.390476 0.000000 3.168485 6.699858 5.801761 5.017680 4.391584 6.287081 7.221317 4.594430 6.362562 6.896543 6.586844 6.280978 7.074736 3.010001 3.345911 2.146878 5.610011 5.766185 5.998329 5.354418 5.588654 5.333448 4.250557 4.991384 3.657999 1.873761 2.606721 2.354588 6.662052 7.551973 6.085435 5.199932 4.846026 4.482958 3.029344 2.447717 3.899273 0.976480 0.000000 1.913108 6.259368 6.134095 5.742478 5.242802 5.620599 6.550869 5.238444 5.603608 6.667297 6.454962 6.393693 7.233891 3.231583 3.327798 2.312148 5.616976 5.542627 5.934380 4.356866 4.705381 4.529733 3.944817 4.847027 3.461035 3.209911 3.967418 3.700179 5.830246 6.636345 5.138428 4.077427 3.950590 3.260782 3.070975 2.957168 3.960934 0.975999 1.543065 0.000000 5.682700 6.580068 3.769604 2.781263 1.801740 7.738284 8.641263 3.118793 7.595440 6.350306 5.659303 4.505782 4.950671 2.724885 2.968176 3.042781 5.878615 6.522211 5.899975 7.968641 7.822206 8.069704 3.907726 3.998634 3.643209 2.746725 3.326286 1.803155 7.402226 8.289623 6.987558 6.368039 5.542688 6.137965 3.863481 3.313716 4.458016 4.094425 3.546295 4.625004 0.000000 6.563305 7.458623 4.407244 3.421596 2.467119 8.700365 9.600066 3.902439 8.556690 7.188025 6.451770 5.146133 5.453393 3.229838 3.627148 3.629497 6.780941 7.455231 6.791014 8.888369 8.768440 8.966828 4.719441 4.756872 4.552576 3.433849 3.869752 2.460763 8.325726 9.199056 7.898516 7.221564 6.377418 7.014189 4.824888 4.240128 5.405479 4.729315 4.214490 5.369242 0.964873 0.000000 0.981330 5.171378 6.603556 6.515719 6.401184 3.430269 4.255973 5.760012 3.513036 5.801694 5.976043 6.658652 7.593565 5.282087 4.924018 4.582092 4.624143 4.106913 4.993181 1.817773 2.180939 2.325956 4.499899 5.293889 3.908963 4.790089 5.380452 5.455313 4.187911 4.882723 3.683655 3.279649 3.679309 2.337822 3.194664 3.647198 3.578376 3.607690 3.821529 2.651560 6.469854 7.366674 0.000000 5.162289 6.428622 3.921238 3.313039 2.386512 7.593414 8.527116 3.560603 7.376605 6.333182 5.630376 4.484949 4.962811 1.745739 2.098684 2.172466 6.041514 6.577396 6.016754 7.645327 7.561659 7.828507 3.355530 3.608050 3.234399 2.944544 3.708384 2.160624 7.064754 7.921046 6.538094 5.720724 4.902101 5.507473 3.741152 3.323005 4.487694 3.516734 3.179348 4.047605 0.990103 1.568079 6.027057 0.000000 0.984780 4.390204 5.146914 5.014011 4.864985 3.628607 4.582383 4.314435 3.564392 4.863740 4.851368 5.286975 6.220510 4.025506 3.599455 3.436233 3.810676 3.599895 4.085829 3.101596 3.073954 3.474621 3.171773 3.941453 2.457462 3.609057 4.330530 4.128565 3.923906 4.787010 3.399888 2.927826 2.893402 2.124179 1.755147 2.270044 2.379209 2.874970 2.891822 2.070150 4.993828 5.915508 1.552216 4.586187 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:.9457,-2.3819,.6185;2.0568,2.4863,.4384;-1.6139,3.0026,.0162;-2.3318,2.164,-1.3596;-2.9575,1.4868,-1.0233;3.6743,-.1509,-1.1726;4.5546,.0898,-1.4876;-1.5742,1.6515,-1.6723;3.5658,.3103,-.3073;1.5736,3.122,-.1269;.679,3.2064,.2581;-1.0808,3.3183,.784;-1.5192,4.1102,1.1179;-2.9901,-1.0209,1.7655;-2.2526,-.3797,1.8532;-2.5745,-1.8096,1.3554;1.4695,1.2856,-2.217;2.281,.7836,-2.002;1.4654,2.011,-1.553;3.3469,-2.8664,-.7124;3.5052,-1.9181,-.9176;3.1937,-3.2863,-1.5677;-.8073,.6968,1.6783;-.9368,1.6595,1.5707;-.6068,.3781,.768;-2.4349,-1.5935,-1.8766;-2.6338,-1.7685,-2.8042;-3.1417,-.9999,-1.5424;3.1211,1.1625,1.1686;3.8643,1.458,1.7092;2.59,.5533,1.7428;1.5175,-.4913,2.6002;.6908,.0122,2.4396;1.4214,-1.2537,1.9892;-.2076,-.3439,-.792;-.9429,-.7225,-1.3159;.3349,.2213,-1.3899;-1.7995,-3.1834,.379;-2.0015,-2.7649,-.4798;-.8369,-3.0638,.4873;-4.0261,.1466,-.4679;-4.989,.2077,-.4541;1.7647,-2.6694,.1607;-3.7552,-.2607,.3929;.6062,-1.6406,.0662; 0.3306513 0.2480257 0.1981964 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 855 RedAO= T EigKep= 6.51D-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= 931 927 927 931 931 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1147.23932939199 -1147.26728640371 -0.027957011720 -1147.26739925183 -0.000112848123 -1147.26741943601 -0.000020184180 -1147.26742999889 -0.000010562879 -1147.26743008726 -0.000000088362 -1147.26743010564 -0.000000018385 -1147.26743010625 -0.000000000612 -1147.26743011 8 1.143208190061e+03 -5.632004478620e+03 1.881399547540e+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. PT3979.500S Thu Jul 18 18:48:05 2024 -19.13130 -19.13037 -19.12996 -19.12874 -19.12829 -19.12461 -19.12280 -19.11858 -19.11731 -19.11537 -19.11303 -19.11290 -19.11275 -19.11266 -19.11232 -1.02982 -1.02632 -1.02161 -1.01753 -1.01542 -1.01317 -1.00973 -1.00826 -1.00489 -1.00415 -0.99874 -0.99632 -0.99023 -0.98917 -0.98505 -0.55111 -0.54386 -0.54127 -0.53582 -0.53549 -0.53316 -0.53067 -0.52962 -0.52800 -0.52592 -0.52508 -0.52053 -0.51825 -0.51740 -0.51089 -0.43927 -0.43499 -0.43160 -0.42811 -0.41797 -0.41070 -0.40694 -0.40063 -0.39809 -0.39401 -0.39021 -0.38470 -0.38026 -0.37680 -0.36600 -0.33292 -0.33109 -0.33007 -0.32864 -0.32611 -0.32554 -0.32283 -0.32064 -0.31980 -0.31887 -0.31789 -0.31521 -0.31390 -0.31238 -0.31122 -0.00291 0.02099 0.03199 0.04451 0.05319 0.05787 0.07004 0.07272 0.08138 0.08707 0.09817 0.09997 0.11144 0.11474 0.11692 0.12040 0.12746 0.13254 0.13607 0.13833 0.14253 0.14693 0.15311 0.15946 0.16023 0.16425 0.16769 0.17357 0.17740 0.17959 0.18280 0.18466 0.19173 0.19573 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0.88418 0.89067 0.89358 0.90104 0.90516 0.90888 0.91129 0.92080 0.92217 0.92844 0.93245 0.93688 0.94255 0.94536 0.94591 0.94810 0.96022 0.96296 0.96493 0.97505 0.97724 0.98267 0.98885 0.99062 0.99702 1.00630 1.01054 1.01710 1.02613 1.02723 1.02993 1.03274 1.03823 1.04054 1.04104 1.04584 1.05054 1.05217 1.05765 1.06343 1.07121 1.07770 1.08206 1.08461 1.08561 1.09541 1.09785 1.10327 1.10841 1.11512 1.11967 1.12241 1.12415 1.12905 1.13237 1.13455 1.14677 1.15553 1.15678 1.15878 1.16829 1.17187 1.18045 1.18738 1.19198 1.19333 1.19742 1.20046 1.20724 1.22040 1.22351 1.23662 1.24272 1.24667 1.25071 1.26465 1.26872 1.27290 1.28045 1.28639 1.29090 1.29729 1.30474 1.31012 1.31742 1.32347 1.32933 1.33545 1.33856 1.35068 1.35312 1.36577 1.36765 1.37581 1.37628 1.38354 1.39663 1.40043 1.41424 1.42099 1.42726 1.42978 1.43390 1.43803 1.44792 1.45220 1.46207 1.47429 1.48677 1.49103 1.49836 1.50602 1.50790 1.51427 1.52429 1.52960 1.54222 1.54857 1.55810 1.56185 1.57328 1.57569 1.58271 1.58581 1.59523 1.60606 1.61086 1.61473 1.62428 1.63520 1.64591 1.65417 1.66050 1.67927 1.69232 1.69934 1.71678 1.73078 1.74360 1.74792 1.76546 1.78017 1.78588 1.79917 1.80369 1.80719 1.82764 1.85385 1.85810 1.86335 1.88339 1.91980 1.93840 1.95137 1.95381 1.99020 2.00149 2.01043 2.03049 2.07456 2.07977 2.08729 2.10581 2.12879 2.13989 2.14839 2.15422 2.18399 2.18611 2.19475 2.20938 2.22079 2.23935 2.24401 2.25224 2.26922 2.28599 2.31135 2.32293 2.32614 2.33573 2.33741 2.34744 2.36905 2.37765 2.49014 2.70395 2.70981 2.71815 2.74135 2.74834 2.75539 2.76007 2.76175 2.77720 2.78780 2.79767 2.81118 2.81622 2.82487 2.82693 2.84582 2.86012 2.87285 2.88484 2.89584 2.90663 2.91087 2.92755 2.93759 2.96072 3.00369 3.01367 3.07509 3.09608 3.11905 3.13179 3.13450 3.14612 3.15396 3.17191 3.17738 3.19246 3.19603 3.20073 3.21718 3.22558 3.24023 3.24196 3.25114 3.25679 3.25856 3.27244 3.27343 3.28631 3.30454 3.31321 3.32013 3.32437 3.32997 3.33458 3.34546 3.35754 3.36346 3.37283 3.38504 3.38973 3.39687 3.39916 3.40219 3.40839 3.41409 3.42293 3.43322 3.43427 3.44591 3.45677 3.46092 3.46892 3.46911 3.47756 3.48029 3.48350 3.48678 3.49241 3.49362 3.50567 3.50581 3.52192 3.52485 3.53484 3.54474 3.54934 3.55245 3.56238 3.56426 3.57345 3.58083 3.58824 3.59217 3.59662 3.60381 3.61264 3.61815 3.63158 3.64457 3.64504 3.66367 3.68477 3.69864 3.74343 3.79067 3.82627 3.83295 3.83575 3.86713 3.87108 3.90400 3.93380 3.93730 3.96194 3.96898 3.97484 3.97556 4.02196 4.02585 4.03251 4.03687 4.03951 4.05096 4.05441 4.05966 4.09907 4.11172 4.13457 4.14878 4.15232 4.15397 4.16128 4.16759 4.17610 4.18059 4.19237 4.20059 4.21019 4.21201 4.22387 4.23096 4.24558 4.26038 4.26924 4.27697 4.28119 4.28600 4.31683 4.32264 4.33972 4.34738 4.35637 4.35982 4.38122 4.38731 4.39403 4.40834 4.41567 4.41870 4.43319 4.44836 4.45964 4.46515 4.51539 4.62879 4.64307 4.64520 4.65215 4.65537 4.66508 4.71312 4.72752 4.73461 4.75037 4.76389 4.77608 4.79893 4.81718 4.82816 4.84237 4.85138 4.85518 4.86179 4.86332 4.87349 4.89002 4.89474 4.89928 4.90294 4.91472 4.92879 4.93303 4.96256 4.99737 5.02525 5.02782 5.03273 5.04082 5.04501 5.05152 5.05608 5.07068 5.10897 5.15367 5.16696 5.16935 5.17906 5.18688 5.18815 5.20003 5.20400 5.22148 5.22379 5.23464 5.23658 5.24922 5.25440 5.25919 5.27189 5.27755 5.28203 5.28651 5.28862 5.29290 5.29872 5.30488 5.30651 5.30790 5.31584 5.32228 5.33424 5.33819 5.34151 5.34496 5.36515 5.36860 5.37183 5.37862 5.38320 5.38925 5.39522 5.39950 5.40230 5.40437 5.41575 5.41758 5.42179 5.42646 5.43289 5.43758 5.44233 5.44552 5.45369 5.45744 5.46149 5.46969 5.48287 5.48517 5.49266 5.49772 5.51809 5.52022 5.53361 5.55761 5.56275 5.56599 5.56880 5.57427 5.57695 5.58232 5.58574 5.58746 5.59560 5.59772 5.60073 5.60346 5.61025 5.61118 5.61606 5.62236 5.62392 5.62859 5.63578 5.63821 5.65663 5.67537 5.68261 5.69299 5.70291 5.70868 5.72071 5.72650 5.74139 5.74344 5.74751 5.76404 5.77665 5.78306 5.79901 5.80738 5.82726 5.83403 5.85934 5.87080 5.88203 5.90381 5.91128 5.91527 5.93636 5.94367 5.95617 5.96223 5.98008 5.99765 6.94073 6.94837 6.95794 6.96111 6.96323 6.97658 6.98368 6.98973 6.99455 7.00241 7.00559 7.00749 7.01903 7.02217 7.03050 7.03561 7.04619 7.04995 7.05782 7.06467 7.07224 7.08674 7.09374 7.10490 7.11767 7.12973 7.13532 7.15288 7.16793 7.21763 14.36491 14.36706 14.37073 14.37886 14.38110 14.38288 14.38544 14.38650 14.38816 14.38862 14.39116 14.39459 14.39747 14.40035 14.40229 14.40420 14.40451 14.40882 14.41537 14.42043 14.42565 14.43346 14.43858 14.44057 14.44500 14.45123 14.45426 14.45650 14.45756 14.46456 14.46947 14.47726 14.48080 14.48968 14.49492 14.49909 14.50278 14.50770 14.51492 14.52321 14.52985 14.53589 14.57174 14.58093 14.58815 14.66944 14.67197 14.67690 14.67724 14.68715 14.69223 14.69385 14.69664 14.69916 14.70560 14.71131 14.71619 14.72115 14.73263 14.76440 15.05101 15.05837 15.05989 15.06791 15.07037 15.07169 15.07376 15.07542 15.07741 15.08271 15.08458 15.08839 15.09001 15.09513 15.09574 50.00568 50.02067 50.03188 50.03269 50.03836 50.05238 50.05690 50.06322 50.06464 50.07804 50.08193 50.09209 50.10357 50.11361 50.17165 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 -0.942253 0.422294 0.460709 -0.732320 0.435256 -0.786711 0.294608 0.295640 0.493241 -0.855101 0.432352 -0.777658 0.316841 -0.854661 0.435594 0.404613 -0.850603 0.408048 0.417665 -0.790641 0.494944 0.290328 -0.914384 0.396791 0.510414 -0.719719 0.314682 0.413774 -0.794851 0.308398 0.506675 -0.864630 0.416012 0.418761 -0.824911 0.400679 0.467896 -0.759003 0.375935 0.375044 -0.770084 0.310831 0.437582 0.464779 0.517146 -0.00000 0.2484 3.4221 -6.1784 7.0672 -66.2175 -123.0925 -111.5026 -6.9765 8.8946 32.3674 34.0533 -22.8216 -11.2317 -6.9765 8.8946 32.3674 28.0639 62.2361 -60.7739 -18.6298 56.6385 -67.8051 5.6004 -18.5869 1.4831 -6.7068 -2322.5581 -2611.3167 -1381.5768 152.4074 102.8859 -296.7262 288.6018 87.0152 211.6189 -1134.9950 -719.1892 -571.0586 225.1805 -41.1439 6.2755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF224 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.2674301 RMSD=6.170e-09 Dipole=2.3309565,1.4504193,0.4402828 Quadrupole=-2.9381007,-16.8866557,19.8247564,-27.352862,-6.7110933,3.5229816 PG=C01 [X(H30O15)] 0 -1.1754854998 -1.7650405165 1.5763639354 0 -0.9332336202 3.0909558937 0.4244822533 0 0.9216822838 1.9713778506 -2.6126871493 0 2.3728628156 1.0209847445 -2.2924673522 0 2.2352910454 0.1118641408 -2.6356999727 0 -0.3528031461 1.5810534046 3.5147721181 0 -0.3781704497 2.2103309579 4.2465408152 0 2.3144414469 0.9227318271 -1.3325807447 0 -1.0566133226 1.8729895865 2.8881781007 0 -0.1627645401 3.4938766783 -0.024108728 0 -0.1623640303 3.1430324868 -0.9365556344 0 0.0450420411 2.4239651522 -2.6175683352 0 -0.0100836031 2.9106749673 -3.4487178957 0 -0.5696236434 -2.3779787477 -2.6562663911 0 -0.8676098331 -1.4874152416 -2.3721223414 0 -0.4355096956 -2.865526203 -1.8153822936 0 1.6033758877 1.9817734867 1.5077196452 0 1.0414373404 1.8723780363 2.3009204649 0 1.0713207392 2.5726591803 0.9290221053 0 -0.9305156023 -1.029032663 4.2540285158 0 -0.7049311948 -0.094459023 4.0489513063 0 -0.1307334821 -1.4000496048 4.6465958538 0 -1.152428666 0.1260555262 -1.6012982681 0 -0.903947848 0.9386146047 -2.0842217026 0 -0.4279793834 0.0058586367 -0.9446411565 0 2.4967119885 -2.3397763072 -0.5356043424 0 3.4056955109 -2.5060414504 -0.2587880131 0 2.5241622278 -2.1485095736 -1.4980135576 0 -2.1501554877 2.3151060767 1.5801037092 0 -2.9015346864 2.8611965555 1.8429931656 0 -2.5352790334 1.4884883603 1.1911389172 0 -3.016654801 0.0105338827 0.4424678447 0 -2.4986980851 0.1099512784 -0.3848679705 0 -2.4985432049 -0.6619767671 0.9354245027 0 0.7737626682 -0.3328770114 0.3024658097 0 1.4981236927 -0.9511429611 0.0756954298 0 1.1716085385 0.4613700451 0.7291513151 0 0.0186653958 -3.6703327 -0.2068135546 0 0.9274192187 -3.3131895188 -0.218162958 0 -0.4391199608 -3.1486377866 0.4793643655 0 1.9986648951 -1.6032263083 -3.1344387791 0 2.3632530734 -1.9738106595 -3.9472871495 0 -1.1010739876 -1.6229115472 2.5444913151 0 1.0626940327 -1.9202055417 -3.072904713 0 -0.461345974 -1.205586121 1.1932100886