Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF82 water EM64L-G16RevC.01 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 75 75 516 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(H31O15)] C1[X(H31O15)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 239.99100000000004 1 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5169,1.5741,.8002;-1.0498,3.4794,3.1414;-3.0922,-3.0315,-1.2064;1.1598,-2.4647,-2.3225;.8193,-2.942,-1.5373;-1.1053,-.9575,-2.7822;-1.5623,-.919,-3.6285;.3865,-1.9426,-2.6269;-1.6938,-1.4647,-2.1781;-.7847,2.6623,2.7067;-.8303,1.9645,3.4014;-2.4434,-2.39,-.8989;-1.6632,-2.9168,-.6192;-.9303,.6536,4.5126;-1.7562,.7762,4.9939;-.0473,-4.422,.2339;2.7204,-.7502,-1.3625;2.2014,-.3631,-.5678;2.8541,.019,-2.0415;1.7057,2.5907,1.6001;1.6386,3.1148,.7943;.8283,2.6901,2.0305;-.0788,-3.5132,-.0814;.0431,-2.943,.7087;2.0959,-1.4683,-1.7897;-.5981,1.2365,-1.1914;-.8095,.5324,-1.8385;.0328,.8149,-.5665;-2.5543,-1.0156,1.608;-2.6848,-1.4994,.7737;-2.5614,-.065,1.3436;1.3247,2.9756,-2.0245;.5655,2.3992,-1.7808;.9907,3.5535,-2.7187;3.0197,1.1591,-2.9852;2.4075,1.872,-2.6618;3.9078,1.5122,-2.8599;1.2937,.201,.4946;1.5238,1.0355,.9777;.8795,-.4346,1.124;-.0039,-1.6582,1.918;.1901,-1.8579,2.84;-1.9158,1.4786,.0356;-.9644,-1.3931,1.8818;-1.9689,2.0158,1.4763;-1.0969,-.109,3.947; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6521569/Gau-2868600.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6521569/" chk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF82/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 14H2OH3O CONF82 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 46 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 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 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 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 -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 2 3 4 4 4 5 6 6 6 6 9 10 10 10 11 12 12 13 14 14 16 17 17 17 18 19 20 20 20 23 24 26 26 26 26 28 29 29 29 32 32 32 35 35 38 38 40 41 41 31 43 45 10 12 5 8 25 23 7 8 9 27 12 11 22 45 14 13 30 23 15 46 23 18 19 25 38 35 21 22 39 24 41 27 28 33 43 38 30 31 44 33 34 36 36 37 39 40 41 42 44 1.7275 0.9772 0.976 0.9627 0.9628 0.98 0.9814 1.4674 1.8034 0.9627 1.7944 0.9841 1.7883 1.7477 0.9857 1.7493 1.8259 1.7213 0.9821 1.9102 1.7763 0.9638 0.964 0.9625 1.025 1.0347 1.043 1.507 1.4892 0.9635 0.9823 1.685 0.982 1.765 0.9794 0.983 1.7473 1.8167 1.7586 0.9732 0.9867 1.657 0.9839 0.963 1.6723 0.9938 0.9639 0.9913 0.9857 1.7053 0.9631 0.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 43 5 5 8 7 7 7 8 8 9 2 2 2 11 11 22 3 3 3 9 9 13 11 11 15 18 18 19 21 21 22 5 5 5 13 13 16 27 27 27 28 28 33 30 30 31 12 33 33 34 19 19 36 18 18 18 28 28 39 24 24 24 40 40 42 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 43 45 45 8 25 25 8 9 27 9 27 27 11 22 45 22 45 45 9 13 30 13 30 30 15 46 46 19 25 25 22 39 39 13 16 24 16 24 24 28 33 43 33 43 43 31 44 44 29 34 36 36 36 37 37 28 39 40 39 40 40 40 42 44 42 44 44 99.7437 103.0577 103.9447 103.5303 105.1567 104.7139 119.5226 106.038 120.6044 99.2795 105.9154 101.7949 105.6564 114.5165 115.2262 109.0456 101.2005 110.071 114.0806 105.5968 120.3411 98.7284 116.629 95.8025 105.9778 103.5201 104.2118 107.0616 105.926 108.6888 104.4331 100.6988 99.1379 95.3637 123.1791 113.8182 116.4526 99.1729 106.2898 104.5005 113.5256 112.677 94.1528 95.3534 128.4729 104.3755 99.0342 105.7011 164.8967 105.2204 101.9687 110.2337 105.9341 107.4846 105.2249 97.8857 121.2583 117.5093 99.5871 108.0007 109.2186 100.9247 119.9741 101.2062 119.3518 106.9366 106.4929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 4 4 6 10 12 17 17 10 23 4 6 26 1 26 32 20 38 1 29 1 4 4 6 10 12 17 17 10 23 4 6 26 1 26 32 20 38 1 29 1 5 8 9 11 13 18 19 22 24 25 27 28 31 33 36 39 40 43 44 45 5 8 9 11 13 18 19 22 24 25 27 28 31 33 36 39 40 43 44 45 23 6 12 14 23 38 35 20 41 17 26 38 29 32 35 38 41 26 41 10 23 6 12 14 23 38 35 20 41 17 26 38 29 32 35 38 41 26 41 10 1 11 1 3 2 3 1 3 17 1 17 2 4 2 3 1 1 3 2 17 1 11 1 3 2 3 1 3 17 1 17 2 4 2 3 1 1 3 2 17 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 167.4864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.0185 177.7136 175.4395 168.9903 174.4224 178.1736 172.6275 177.6289 176.9007 174.1241 179.8683 176.6525 177.8535 175.8988 172.0228 176.4987 181.2273 184.0735 173.1351 176.141 185.557 191.8771 179.2089 186.7229 184.0635 178.9686 181.548 166.2818 178.3191 188.6775 186.5903 180.4601 170.4316 182.7426 172.5837 168.374 189.0436 186.7322 183.3052 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 D134 D135 31 31 31 43 43 43 31 31 31 45 45 45 43 43 45 45 5 5 5 25 25 25 5 5 8 8 8 8 8 25 25 25 7 7 7 8 8 8 27 27 27 7 7 7 8 8 8 9 9 9 2 2 22 22 45 45 2 2 11 11 45 45 3 3 3 9 9 9 30 30 30 3 9 13 18 18 25 25 19 19 19 25 25 25 21 21 21 22 22 22 5 5 5 13 13 13 16 16 16 27 27 28 28 43 43 27 27 27 33 33 33 43 43 43 31 44 30 30 30 31 31 31 33 33 34 34 18 18 18 28 28 28 39 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 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 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 32 32 32 32 38 38 38 38 38 38 38 38 38 10 10 10 10 10 10 26 26 26 26 26 26 29 29 29 29 6 6 6 6 6 6 17 17 17 17 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 30 30 30 35 35 35 35 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 30 30 41 41 41 41 41 41 35 35 35 35 41 41 41 41 41 41 41 41 41 2 11 22 2 11 22 27 28 33 27 28 33 30 44 30 44 7 9 27 7 9 27 18 19 18 19 13 16 24 13 16 24 3 13 30 3 13 30 3 13 30 28 33 43 28 33 43 28 33 43 15 46 15 46 15 46 21 39 21 39 21 39 5 16 24 5 16 24 5 16 24 29 29 29 36 37 36 37 28 39 40 28 39 40 18 28 40 18 28 40 40 42 44 40 42 44 40 42 44 34 36 34 36 34 36 18 39 40 18 39 40 18 39 40 12 12 24 40 42 24 40 42 19 37 19 37 24 42 44 24 42 44 24 42 44 -131.4306 -17.5432 96.5598 126.5296 -119.583 -5.48 53.9446 -53.0735 -150.1658 158.5533 51.5352 -45.5571 -46.0275 57.0245 -152.68 -49.6281 -126.9202 -12.8772 90.8316 125.9519 -120.0051 -16.2963 -44.5464 -158.7214 63.6275 -50.5475 10.4917 136.0947 -90.0537 117.3156 -117.0814 16.7702 21.6338 132.1661 -128.9919 -102.6782 7.8542 106.6961 150.6133 -98.8544 -0.0124 -167.9474 -68.9176 92.9864 -26.961 72.0688 -126.0271 75.0846 174.1143 -23.9816 43.6108 152.5168 168.5505 -82.5435 -76.7232 32.1827 -74.9604 -177.2837 165.9262 63.6029 57.2075 -45.1158 106.8629 -25.4988 -138.7145 -11.5385 -143.9002 102.8842 -128.414 99.2243 -13.9913 157.4035 -57.2759 45.5262 -12.7015 99.0828 100.9149 -147.3008 52.074 -52.979 165.5924 -61.9458 -166.9988 51.5726 60.4101 -40.7201 -151.4454 166.1628 65.0326 -45.6927 1.6728 -133.9216 110.2497 -94.4897 129.9159 14.0872 145.8907 10.2964 -105.5323 71.7478 -43.9854 178.0849 62.3517 -84.2682 159.9986 47.7175 170.8215 -75.1234 -66.872 56.232 170.2872 164.236 -72.66 41.3951 84.5015 -24.3809 -13.6128 89.852 -139.4615 -120.4995 -17.0347 113.6518 -40.2704 -153.2978 -151.402 95.5706 -24.5894 109.2171 -128.381 80.0194 -146.1741 -23.7721 -172.6799 -38.8734 83.5285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 531 A 516 A 788 531 1473.0852031044 46 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= 516 RedAO= T EigKep= 9.43D-05 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Berny optimization. local minimum Step number 83 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00059 0.00157 0.00194 0.00224 0.00255 0.00275 0.00305 0.00356 0.00388 0.00462 0.00493 0.00536 0.00606 0.00628 0.00681 0.00721 0.00753 0.00862 0.00918 0.00932 0.01044 0.01158 0.01251 0.01364 0.01645 0.01788 0.01851 0.01867 0.02255 0.02364 0.02584 0.02636 0.02794 0.02858 0.02926 0.03064 0.03167 0.03339 0.03409 0.03531 0.03668 0.03714 0.03888 0.04013 0.04043 0.04187 0.04272 0.04401 0.04486 0.04499 0.04650 0.04786 0.04844 0.04880 0.04970 0.05024 0.05188 0.05287 0.05383 0.05548 0.05676 0.05697 0.05751 0.05935 0.05987 0.06078 0.06157 0.06241 0.06268 0.06425 0.06448 0.06476 0.06666 0.06691 0.06861 0.06983 0.07065 0.07107 0.07189 0.07277 0.07409 0.07501 0.07622 0.07984 0.08012 0.08047 0.08333 0.08519 0.09519 0.09790 0.10007 0.10173 0.11222 0.11385 0.11775 0.12612 0.14554 0.15760 0.18982 0.34033 0.36763 0.37368 0.39513 0.40911 0.41779 0.44034 0.45227 0.46018 0.46958 0.47241 0.47640 0.48491 0.48894 0.48997 0.49254 0.49878 0.50268 0.51196 0.51755 0.52898 0.54342 0.54716 0.54779 0.54865 0.54888 0.54897 0.54928 0.55078 0.55804 0.57487 0.89434 -2.90308677e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D134 D135 3.35362 1.85699 1.84890 1.82383 1.82449 1.85805 1.85408 2.83716 3.38768 1.82339 3.41760 1.85847 3.36207 3.39982 1.86101 3.44216 3.46511 3.38003 1.85881 3.48507 3.39902 1.82447 1.84006 1.82425 1.92486 1.92823 1.96005 2.90323 2.94921 1.84449 1.85007 3.29049 1.85944 3.36042 1.85417 1.84748 3.31275 3.34013 3.58738 1.85102 1.86381 3.33680 1.86102 1.82421 3.37758 1.86165 1.82540 1.86600 1.85830 3.28320 1.82449 1.86560 1.64701 1.73137 1.82981 1.80957 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-0.00002 -0.00003 -0.00006 0.00001 -0.00000 -0.00005 0.00015 -0.00005 0.00006 -0.00001 0.00007 0.00005 0.00007 -0.00025 0.00000 -0.00002 0.00005 0.00005 -0.00012 0.00006 0.00005 -0.00009 -0.00004 0.00004 0.00001 -0.00003 -0.00002 0.00002 0.00005 -0.00000 -0.00003 0.00011 0.00003 -0.00014 0.00002 -0.00001 -0.00011 0.00020 0.00006 -0.00008 -0.00009 -0.00001 -0.00016 0.00007 0.00013 -0.00003 -0.00006 0.00002 -0.00000 -0.00007 -0.00001 -0.00004 -0.00006 0.00000 -0.00019 -0.00005 0.00006 -0.00010 0.00010 0.00022 -0.00009 -0.00010 -0.00002 -0.00007 -0.00004 0.00000 -0.00010 0.00006 0.00007 0.00007 -0.00001 0.00008 -0.00004 -0.00005 0.00000 -0.00003 -0.00004 0.00000 0.00021 0.00010 -0.00004 -0.00003 0.00011 0.00006 -0.00006 -0.00006 -0.00014 0.00010 0.00001 0.00003 0.00018 -0.00000 0.00003 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 0.00004 0.00003 -0.00008 0.00001 -0.00006 -0.00009 0.00004 0.00008 -0.00008 0.00005 0.00009 -0.00008 -0.00012 -0.00015 -0.00007 -0.00011 -0.00014 0.00019 0.00002 0.00015 -0.00002 0.00010 0.00003 0.00000 0.00012 0.00006 0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00013 -0.00008 -0.00004 0.00007 -0.00002 -0.00001 0.00006 0.00009 0.00010 0.00017 -0.00006 -0.00005 0.00002 -0.00005 -0.00008 -0.00002 0.00000 -0.00003 0.00003 -0.00002 -0.00005 0.00001 0.00011 0.00005 0.00025 0.00019 -0.00003 -0.00009 0.00012 0.00008 0.00001 -0.00003 0.00006 0.00002 -0.00009 -0.00004 0.00000 -0.00008 -0.00003 0.00001 0.00003 0.00009 0.00013 -0.00086 -0.00095 -0.00090 0.00013 0.00010 0.00017 0.00014 -0.00014 0.00010 -0.00022 -0.00013 0.00011 -0.00022 -0.00005 0.00003 0.00012 -0.00004 0.00004 0.00013 -0.00009 0.00004 -0.00017 -0.00004 0.00010 -0.00012 0.00002 0.00016 -0.00005 0.00001 0.00002 0.00001 0.00002 -0.00007 -0.00006 -0.00004 -0.00006 -0.00003 0.00004 0.00003 0.00005 0.00012 0.00010 0.00013 0.00085 0.00084 -0.00001 -0.00007 -0.00026 0.00005 -0.00001 -0.00020 -0.00005 0.00004 0.00002 0.00010 0.00018 0.00014 -0.00001 0.00013 0.00009 -0.00006 -0.00007 -0.00011 -0.00026 3.35352 1.85699 1.84888 1.82382 1.82449 1.85805 1.85408 2.83712 3.38770 1.82339 3.41759 1.85847 3.36204 3.39975 1.86098 3.44235 3.46510 3.38016 1.85880 3.48527 3.39915 1.82447 1.84007 1.82425 1.92482 1.92824 1.96004 2.90339 2.94915 1.84448 1.85005 3.29049 1.85945 3.36021 1.85418 1.84748 3.31274 3.34008 3.58740 1.85101 1.86383 3.33676 1.86102 1.82422 3.37755 1.86164 1.82540 1.86601 1.85830 3.28325 1.82449 1.86560 1.64697 1.73138 1.82985 1.80957 1.86197 1.90511 2.21486 1.86575 2.15780 1.79672 1.53658 1.83482 1.85247 2.07364 2.06497 2.12096 1.69482 1.62020 2.02554 1.85148 2.07412 1.73070 1.95206 1.76876 1.92554 1.80748 1.83366 1.86626 1.84114 1.92789 1.85447 1.68926 1.79057 1.68112 2.09232 2.00642 2.07240 1.72251 1.85815 1.85902 2.29733 1.93098 1.71150 1.83780 1.77577 1.84089 1.65005 1.94967 2.92416 1.85169 1.63687 2.01907 1.86324 1.92200 1.84749 1.42711 2.19603 2.17555 1.60685 1.73631 1.91095 1.72910 2.13693 1.80385 2.06839 1.83934 1.85259 2.99156 2.93602 3.05968 2.99159 2.91401 3.04652 3.10844 3.08413 3.07116 3.11420 3.14137 2.97022 3.12929 3.03876 2.93022 3.05799 3.08154 3.05807 3.23156 3.05575 3.06469 3.29669 3.40672 3.13627 3.27848 3.19867 3.08486 3.23442 2.88121 3.04188 3.27580 3.33522 3.05146 2.84528 3.17075 2.98027 2.96563 3.21205 3.23035 3.31186 -2.22331 -0.27620 1.85099 2.40041 -1.93567 0.19152 1.08712 -0.89438 -2.67381 2.82607 0.84457 -0.93486 -0.94018 0.82795 -2.78251 -1.01438 -2.33182 -0.20456 1.62407 2.03928 -2.11665 -0.28801 -0.65680 -2.66730 1.27483 -0.73567 0.14181 2.36821 -1.62138 2.11335 -1.94344 0.35016 0.44249 2.39806 -2.07242 -1.93792 0.01765 1.83036 2.79576 -1.53185 0.28085 -2.93998 -0.88912 1.39859 -0.57666 1.47420 -2.52127 1.21704 -3.01529 -0.72757 0.38459 2.32388 2.90192 -1.44197 -1.73339 0.20590 -1.58305 2.94615 2.35356 0.59958 0.60930 -1.14469 2.03508 -0.23975 -2.23126 -0.08568 -2.36051 1.93117 -2.04834 1.96001 -0.03149 2.91055 -0.93708 0.89195 -0.21446 1.76980 1.77418 -2.52474 1.05841 -0.41946 2.70545 -0.96530 -2.44318 0.68173 0.71387 -0.64634 -2.36947 2.59002 1.22980 -0.49332 -0.15990 -2.51351 1.70631 -1.85157 2.07800 0.01464 2.29408 -0.05954 -2.12290 1.30506 -0.78644 -2.95894 1.23275 -1.10681 3.08488 0.97531 -3.09959 -1.19102 -1.42218 0.78611 2.69467 3.08186 -0.99303 0.91553 1.30261 -0.68733 -0.03140 1.74949 -2.28948 -1.90958 -0.12870 2.11553 -0.89118 -2.93127 -2.77968 1.46342 -0.17187 2.18022 -2.01144 1.27379 -2.65731 -0.56579 2.91586 -1.01524 1.07628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000532 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.428698e-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 2 3 4 4 4 5 6 6 6 6 9 10 10 10 11 12 12 13 14 14 16 17 17 17 18 19 20 20 20 23 24 26 26 26 26 28 29 29 29 32 32 32 35 35 38 38 40 41 41 31 43 45 10 12 5 8 25 23 7 8 9 27 12 11 22 45 14 13 30 23 15 46 23 18 19 25 38 35 21 22 39 24 41 27 28 33 43 38 30 31 44 33 34 36 36 37 39 40 41 42 44 1.7747 0.9827 0.9784 0.9651 0.9655 0.9832 0.9811 1.5014 1.7927 0.9649 1.8085 0.9835 1.7791 1.7991 0.9848 1.8215 1.8337 1.7886 0.9836 1.8442 1.7987 0.9655 0.9737 0.9654 1.0186 1.0204 1.0372 1.5363 1.5607 0.9761 0.979 1.7413 0.984 1.7783 0.9812 0.9776 1.753 1.7675 1.8984 0.9795 0.9863 1.7658 0.9848 0.9653 1.7873 0.9851 0.966 0.9874 0.9834 1.7374 0.9655 0.9872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 43 5 5 8 7 7 7 8 8 9 2 2 2 11 11 22 3 3 3 9 9 13 11 11 15 18 18 19 21 21 22 5 5 5 13 13 16 27 27 27 28 28 33 30 30 31 12 33 33 34 19 19 36 18 18 18 28 28 39 24 24 24 40 40 42 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 43 45 45 8 25 25 8 9 27 9 27 27 11 22 45 22 45 45 9 13 30 13 30 30 15 46 46 19 25 25 22 39 39 13 16 24 16 24 24 28 33 43 33 43 43 31 44 44 29 34 36 36 36 37 37 28 39 40 39 40 40 40 42 44 42 44 44 94.3666 99.2002 104.8405 103.6806 106.6838 109.1568 126.9059 106.8993 123.6329 102.9472 88.0307 105.13 106.1355 118.8114 118.3101 121.519 97.1025 92.845 116.0544 106.0834 118.8355 99.1592 111.8517 101.3392 110.3221 103.5657 105.0632 106.9267 105.4891 110.4616 106.2544 96.786 102.5894 96.3211 119.883 114.9529 118.7379 98.7008 106.4629 106.5145 131.6334 110.6251 98.0578 105.3031 101.7494 105.4754 94.55 111.7039 167.5345 106.096 93.7888 115.6827 106.7562 110.1268 105.854 81.7699 125.8265 124.6494 92.0768 99.4865 109.486 99.0757 122.4316 103.3407 118.5149 105.392 106.1467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 4 4 6 10 12 17 17 10 23 4 6 26 1 26 32 20 38 1 29 1 4 4 6 10 12 17 17 10 23 4 6 26 1 26 32 20 38 1 29 5 8 9 11 13 18 19 22 24 25 27 28 31 33 36 39 40 43 44 45 5 8 9 11 13 18 19 22 24 25 27 28 31 33 36 39 40 43 44 23 6 12 14 23 38 35 20 41 17 26 38 29 32 35 38 41 26 41 10 23 6 12 14 23 38 35 20 41 17 26 38 29 32 35 38 41 26 41 1 11 1 3 2 3 1 3 17 1 17 2 4 2 3 1 1 3 2 17 1 11 1 3 2 3 1 3 17 1 17 2 4 2 3 1 1 3 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.4076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.2239 175.3065 171.411 166.9572 174.5487 178.0966 176.7084 175.9598 178.4326 179.9902 170.1809 179.2965 174.1104 167.8893 175.198 176.5534 175.2172 185.1563 175.0749 175.5902 188.8897 195.1941 179.7032 187.8373 183.2698 176.7477 185.3084 165.0814 174.2852 187.6866 191.0965 174.8363 163.023 181.6714 170.7546 169.9165 184.0416 185.0846 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 D134 31 31 31 43 43 43 31 31 31 45 45 45 43 43 45 45 5 5 5 25 25 25 5 5 8 8 8 8 8 25 25 25 7 7 7 8 8 8 27 27 27 7 7 7 8 8 8 9 9 9 2 2 22 22 45 45 2 2 11 11 45 45 3 3 3 9 9 9 30 30 30 3 9 13 18 18 25 25 19 19 19 25 25 25 21 21 21 22 22 22 5 5 5 13 13 13 16 16 16 27 27 28 28 43 43 27 27 27 33 33 33 43 43 43 31 44 30 30 30 31 31 31 33 33 34 34 18 18 18 28 28 28 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 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 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 32 32 32 32 38 38 38 38 38 38 38 38 10 10 10 10 10 10 26 26 26 26 26 26 29 29 29 29 6 6 6 6 6 6 17 17 17 17 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 30 30 30 35 35 35 35 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 30 30 41 41 41 41 41 41 35 35 35 35 41 41 41 41 41 41 41 41 2 11 22 2 11 22 27 28 33 27 28 33 30 44 30 44 7 9 27 7 9 27 18 19 18 19 13 16 24 13 16 24 3 13 30 3 13 30 3 13 30 28 33 43 28 33 43 28 33 43 15 46 15 46 15 46 21 39 21 39 21 39 5 16 24 5 16 24 5 16 24 29 29 29 36 37 36 37 28 39 40 28 39 40 18 28 40 18 28 40 40 42 44 40 42 44 40 42 44 34 36 34 36 34 36 18 39 40 18 39 40 18 39 40 12 12 24 40 42 24 40 42 19 37 19 37 24 42 44 24 42 44 24 42 -127.3807 -15.8274 106.0497 137.5377 -110.909 10.9681 62.2919 -51.2374 -153.1897 161.9261 48.3967 -53.5556 -53.8793 47.437 -159.4348 -58.1185 -133.6089 -11.7223 93.0524 116.8352 -121.2782 -16.5035 -37.6335 -152.8257 73.042 -42.1502 8.1264 135.6874 -92.9054 121.0904 -111.3486 20.0586 25.3543 137.3994 -118.7441 -111.0395 1.0055 104.862 160.1891 -87.7659 16.0906 -168.4458 -50.9383 80.1343 -33.0401 84.4673 -144.4601 69.7325 -172.76 -41.6874 22.0289 133.1457 166.2537 -82.6295 -99.3144 11.8025 -90.7092 168.7973 134.8487 34.3551 34.9069 -65.5866 116.6069 -13.7346 -127.8418 -4.9045 -135.246 110.6469 -117.3628 112.2956 -1.8115 166.8118 -53.6364 51.1569 -12.2954 101.3963 101.6433 -144.665 60.6506 -24.0392 155.0236 -55.3001 -139.9899 39.0729 40.9046 -37.0346 -135.7672 148.399 70.4598 -28.2728 -9.1562 -144.0163 97.7743 -106.085 119.0549 0.8455 131.4394 -3.4207 -121.6301 74.7737 -45.0605 -169.5355 70.6304 -63.4118 176.754 55.8834 -177.59 -68.2387 -81.4874 45.0392 154.3905 176.5708 -56.9026 52.4487 74.585 -39.4295 -1.7987 100.2422 -131.1624 -109.4143 -7.3734 121.222 -51.058 -167.9512 -159.2647 83.8421 -9.8576 124.9092 -115.2468 72.9749 -152.2582 -32.4142 167.0702 -58.1629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0496116585 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 239.99100000000004 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1.833657 2.186021 5.096601 5.474754 3.371377 3.856484 7.010569 6.117550 5.309630 6.133106 3.426369 3.428170 2.647973 6.144947 5.566139 6.169870 3.144316 3.809396 3.321997 3.046141 3.694269 2.159142 4.235538 3.675993 4.496529 6.413738 5.661232 7.102671 4.150328 3.712893 4.056663 4.423334 4.883635 1.554159 3.737972 0.000000 3.431854 3.702306 5.237124 6.841713 6.233022 6.195354 6.928931 6.636615 5.630957 3.096581 2.228089 4.648484 4.760800 0.973719 1.539119 5.759105 6.862565 5.949538 7.325387 4.949903 5.453275 4.227667 5.201508 4.406312 6.785017 4.972957 5.349856 4.638919 1.920592 2.857707 2.233300 6.663324 6.058562 7.210420 8.175570 7.660749 8.828825 4.574033 4.494287 3.833657 2.963541 2.884539 3.884520 2.222697 3.145032 0.000000 H31O15(1+) 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9019,-.7756,2.0807;-3.7547,-3.0563,.3628;-.6472,4.1983,1.5933;2.857,2.0228,-.3938;2.0919,2.4774,-.8117;1.6819,1.833,2.1065;2.021,2.0243,2.9894;2.5918,1.9393,.5471;.918,2.4341,1.9573;-3.0906,-2.3959,.13;-3.5806,-1.6501,-.2865;-.475,3.3171,1.2384;-.1223,3.4532,.3303;-4.2894,-.1371,-.9251;-5.2147,-.0623,-.66;.5557,3.9826,-1.9273;2.903,-.2614,-1.493;1.9141,-.4859,-1.5891;3.3173,-.9884,-.9091;-.6251,-3.1816,-.9315;.0076,-3.3114,-.1997;-1.4827,-2.9575,-.5159;.5471,3.229,-1.324;-.1248,2.6004,-1.6726;2.9331,.6547,-1.0074;.7098,-.5981,1.2497;1.1151,.226,1.5953;.637,-.4869,.2812;-2.5158,1.4869,.6271;-1.902,2.1963,.909;-2.298,.7098,1.1942;1.5157,-3.1679,.9747;1.2605,-2.2623,1.2654;1.5536,-3.7054,1.7756;3.8733,-2.1616,-.043;3.0931,-2.6415,.3196;4.3373,-2.7973,-.603;.4007,-.75,-1.584;-.0327,-1.6258,-1.442;-.2864,-.0683,-1.758;-1.3376,1.312,-1.8496;-2.0157,1.3301,-2.5366;-.9527,-.7636,1.8266;-1.819,1.3323,-.988;-2.3136,-1.4301,1.4812;-3.8264,.56,-.4273; 0.3059641 0.2697543 0.1935567 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= 529 529 529 529 529 MxSgAt= 46 MxSgA2= 46. 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= 516 RedAO= T EigKep= 1.16D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 46 MxSgA2= 46. 1 -3.97808852e-01 1.87160049e+00 -6.61100459e-02 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 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 1 -0.003230916 0.000307799 0.000483831 -0.000626126 0.002656210 0.000984667 -0.002403188 -0.001365823 -0.000899062 0.000292546 -0.001859824 -0.001675026 -0.001093884 -0.001227841 0.001681633 0.002059873 0.001149101 0.000119969 -0.001103151 0.000335160 -0.002626806 -0.001353832 0.001066675 -0.000836609 -0.001434445 -0.001254668 0.000985436 -0.000045091 -0.000331413 -0.001862279 0.000243254 -0.000647008 0.000853420 -0.000250324 0.002125360 0.001344277 0.001903847 -0.001277940 0.000404364 0.001499729 0.000560932 0.000498335 -0.002104582 0.000394198 0.001974480 0.000251154 -0.002810486 0.000574616 0.000730315 -0.000784624 -0.000785696 0.000621741 -0.000029961 -0.001178463 -0.000463696 -0.002213585 0.002255953 0.002487601 0.000220997 0.001237800 0.000763110 0.001958078 -0.002694865 -0.002349775 0.000241638 0.001371443 0.000109579 0.000774528 -0.002702518 0.000264369 0.001410654 0.002437199 0.001589288 0.001857101 0.001002751 -0.001071901 0.001932009 0.000530719 -0.000478919 -0.001176028 -0.001051677 0.001427552 -0.001064804 0.000667495 -0.000960952 -0.000351416 0.002138426 -0.000396434 -0.001721949 -0.002762998 -0.000658591 0.000999283 -0.000251844 0.001351821 0.001157764 0.000926138 -0.002079879 -0.001409495 0.000977810 -0.000438576 0.001882823 -0.001664391 -0.000028714 0.000606245 -0.001838599 -0.000256287 0.000435878 -0.000071792 0.002565130 0.000663316 -0.000643583 -0.000424426 0.000664134 0.001044386 -0.000324631 -0.001336672 -0.000478294 0.000047451 -0.000340551 0.000395508 0.000305098 0.000010418 -0.000338589 0.000752081 -0.000510302 0.002326464 0.002054853 -0.000063935 -0.002950297 0.000224646 -0.000048673 0.000736454 0.001766703 0.001814387 0.002057376 0.000266580 -0.003397693 -0.002697562 0.003397693 0.001407958 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1147.67255002631 -1147.67255090144 -0.000000875130 -1147.67255086410 0.000000037344 -1147.67255093461 -0.000000070513 -1147.67255093472 -0.000000000112 -1147.67255093476 -0.000000000041 -1147.67255093 6 1.143713830441e+03 -5.658577555266e+03 1.884428274641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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) PT115521.900S Tue Nov 5 18:40:09 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 46 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 H -0.785053 0.338778 0.341423 -0.684482 0.373905 -0.756821 0.351017 0.362519 0.417660 -0.759494 0.441693 -0.727702 0.409827 -0.629061 0.311883 0.353834 -0.707615 0.483652 0.506669 -0.687510 0.305178 0.394813 -0.741349 0.396765 0.497942 -0.818605 0.420515 0.429188 -0.770296 0.357721 0.421632 -0.757726 0.407679 0.338407 -0.760675 0.469870 0.331963 -0.889779 0.464662 0.449732 -0.763216 0.341552 0.382128 0.423209 0.380466 0.333102 1.00000 -19.17260 -19.13778 -19.13611 -19.13594 -19.13556 -19.13541 -19.13290 -19.13278 -19.13145 -19.12884 -19.12469 -19.12445 -19.11965 -19.11820 -19.11128 -1.07777 -1.03695 -1.03119 -1.02975 -1.02687 -1.02434 -1.02069 -1.01839 -1.01493 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1.42448 1.42686 1.43662 1.44782 1.45223 1.45509 1.46586 1.46812 1.47676 1.49278 1.49720 1.51003 1.52288 1.52925 1.54281 1.54701 1.56437 1.57014 1.57944 1.58997 1.59251 1.60290 1.60673 1.62033 1.62811 1.62926 1.63303 1.63934 1.65939 1.67136 1.67368 1.68817 1.69751 1.71516 1.72326 1.72939 1.73984 1.75694 1.76117 1.76567 1.78491 1.79142 1.80256 1.81406 1.82029 1.83352 1.83990 1.86203 1.86935 1.92018 1.94993 2.00813 2.02595 2.02823 2.03150 2.04048 2.04345 2.05714 2.05979 2.17550 2.18127 2.22002 2.23002 2.24701 2.25822 2.27657 2.27773 2.29433 2.30684 2.31450 2.32332 2.34136 2.35000 2.37003 2.37343 2.39206 2.40177 2.42433 2.43091 2.45013 2.46652 2.47544 2.50842 2.55952 2.56996 2.57212 2.58116 2.58543 2.59162 2.60603 2.62781 2.67578 2.68286 2.69278 2.70223 2.70853 2.71581 2.72126 2.72731 2.74138 2.74958 2.76311 2.77006 2.78031 2.80188 2.81616 2.83535 2.84746 2.86131 2.87652 2.88702 2.91403 2.92199 2.94796 3.06739 3.07178 3.07708 3.08316 3.08630 3.08862 3.09139 3.09946 3.10745 3.11800 3.12104 3.12553 3.13622 3.13695 3.13894 3.14682 3.14930 3.15471 3.15790 3.16570 3.16932 3.17791 3.18088 3.19496 3.20033 3.21063 3.21620 3.22392 3.25306 3.28473 3.29235 3.30222 3.30293 3.31062 3.31292 3.31742 3.32192 3.33007 3.33261 3.34260 3.35068 3.36012 3.36514 3.39126 3.54623 3.68414 3.69890 3.70360 3.70890 3.71270 3.72118 3.72238 3.73289 3.73934 3.75845 3.76260 3.76427 3.77503 3.82002 3.86333 3.90132 3.90747 3.91253 3.91911 3.92119 3.92464 3.92954 3.93717 3.94108 3.95146 3.95564 3.96729 3.97758 4.01504 4.01887 4.96836 4.98818 5.00360 5.02738 5.03299 5.04074 5.04604 5.05083 5.06081 5.06928 5.08011 5.09638 5.09872 5.12185 5.17529 5.35002 5.36911 5.37472 5.41224 5.42409 5.43648 5.45239 5.46007 5.46309 5.48503 5.49419 5.51470 5.53062 5.57478 5.63554 5.63833 5.64583 5.65639 5.66203 5.66841 5.67155 5.69301 5.71430 5.73215 5.75326 5.76016 5.77246 5.77497 5.77846 5.80181 49.86363 49.87673 49.88410 49.90426 49.90934 49.91247 49.91660 49.92128 49.93022 49.93360 49.93778 49.95169 49.97558 49.98085 49.99190 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 46 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 H -0.783407 0.347532 0.343896 -0.754671 0.395458 -0.756578 0.365482 0.388842 0.385497 -0.762738 0.418384 -0.717373 0.395818 -0.691716 0.325057 0.356516 -0.698610 0.478458 0.509012 -0.757908 0.366733 0.408835 -0.743026 0.401697 0.534383 -0.794786 0.451207 0.403273 -0.809055 0.409594 0.400110 -0.734649 0.389831 0.340777 -0.742219 0.431279 0.337098 -0.875743 0.434046 0.445632 -0.726318 0.348756 0.393958 0.381216 0.379204 0.381214 1.00000 -3.59519505e-01 2.24051799e+00 3.66439526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9138 5.6948 0.9314 5.8424 -66.5991 -48.7950 -90.8953 -9.1534 10.7172 -8.8768 2.1640 19.9682 -22.1321 -9.1534 10.7172 -8.8768 -151.9342 119.3567 8.5710 13.6327 -100.8582 -13.1703 41.6273 63.4597 51.5801 29.6813 -2308.1304 -1885.3350 -1007.5865 -49.8725 -30.5759 -138.4383 -179.7139 188.5707 -9.4033 -723.2594 -740.5374 -418.5401 46.7116 -19.2346 -26.9920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1147.6725509 4.846E-9 6.044E-6 -13.6875744,11.7930656,1.8945088,12.0100422,-7.9324488,-5.2968691 C01 [X(H31O15)] -1.3674322 -1.8442651 -0.110763 -0.000000854 0.000005821 0.000003386 0.000000608 -0.000000855 -0.000003023 0.000003615 -0.000001619 -0.000009534 -0.000002273 0.000012890 -0.000001852 0.000002323 0.000001380 0.000003799 -0.000007346 0.000007443 0.000008018 0.000009047 -0.000000830 -0.000003552 0.000005281 -0.000011834 -0.000003595 0.000007058 0.000004571 -0.000004885 -0.000010981 -0.000008219 0.000011982 0.000002106 0.000008182 -0.000008979 0.000002535 -0.000008778 0.000004404 -0.000010313 0.000000573 -0.000002755 0.000002631 0.000001247 0.000007570 -0.000007800 -0.000006021 -0.000004328 -0.000004502 0.000003050 -0.000006012 0.000000370 0.000000323 0.000003357 -0.000001556 -0.000002563 0.000004043 0.000000560 0.000000528 -0.000001079 0.000000777 0.000002580 -0.000001724 -0.000001075 0.000000691 0.000013294 0.000001455 0.000000368 -0.000007381 0.000006796 -0.000005924 0.000009652 0.000000271 0.000003443 -0.000010804 0.000004068 -0.000000440 0.000003546 -0.000004314 0.000000584 -0.000011669 -0.000001162 -0.000004231 -0.000005580 0.000011288 0.000002094 0.000013251 -0.000000200 -0.000009474 0.000007563 0.000007251 0.000022631 -0.000012312 -0.000004424 0.000000543 -0.000001449 0.000015088 0.000001913 0.000006189 -0.000003026 -0.000000966 -0.000000012 -0.000002196 -0.000000240 -0.000000003 0.000002964 -0.000002552 0.000000534 -0.000002596 0.000000396 0.000008779 0.000003156 -0.000000175 0.000006228 0.000001183 -0.000002184 0.000003292 -0.000008396 -0.000007771 -0.000004673 0.000000727 -0.000000529 0.000001030 -0.000011683 -0.000012253 -0.000005888 -0.000003741 0.000007225 0.000000790 0.000007812 0.000002462 -0.000004526 -0.000001455 -0.000001934 0.000001335 -0.000002100 -0.000002920 -0.000002102 -0.000006978 0.000001375 -0.000004325 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2428,1.8046,.5466;-1.0183,3.4858,3.2411;-3.222,-3.0949,-.7136;.9915,-2.399,-2.3639;.7161,-2.8626,-1.5417;-1.4208,-1.0847,-2.7131;-1.9784,-.9662,-3.4916;.1821,-1.9194,-2.6421;-1.9554,-1.5776,-2.0509;-.7598,2.6971,2.7485;-1.0084,1.9287,3.3121;-2.5104,-2.4558,-.582;-1.7005,-2.9834,-.3996;-1.516,.4081,4.1054;-2.2331,.5784,4.729;.1309,-4.4397,.2019;2.7583,-.7531,-1.5911;2.3983,-.4411,-.6908;2.8342,.0742,-2.1835;1.6527,2.6392,1.3346;1.4926,2.9484,.4228;.7987,2.7222,1.8061;-.0204,-3.5188,-.0448;.1385,-2.9834,.7653;2.042,-1.4029,-1.9658;-.3137,.938,-1.2057;-.6901,.2627,-1.8098;.3266,.4721,-.6325;-2.3937,-.728,1.6292;-2.5661,-1.3543,.8961;-2.3889,.1671,1.215;1.3541,3.052,-1.4862;.6368,2.378,-1.5161;.9926,3.8462,-1.8991;2.9541,1.3962,-3.0043;2.4646,2.0879,-2.5019;3.8741,1.6896,-3.0294;1.7013,.023,.5973;1.7195,.9386,.9666;1.1934,-.5641,1.2009;.1498,-1.7017,1.9979;.2974,-1.8851,2.9342;-1.5562,1.556,-.111;-.7566,-1.3156,1.9333;-1.7484,2.2281,1.277;-1.9245,-.1011,3.3829; Gaussian 16 GINC-GASCONES LAMSABHI Optimization 14H2OH3O CONF82 water EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2428,1.8046,.5466;-1.0183,3.4858,3.2411;-3.222,-3.0949,-.7136;.9915,-2.399,-2.3639;.7161,-2.8626,-1.5417;-1.4208,-1.0847,-2.7131;-1.9784,-.9662,-3.4916;.1821,-1.9194,-2.6421;-1.9554,-1.5776,-2.0509;-.7598,2.6971,2.7485;-1.0084,1.9287,3.3121;-2.5104,-2.4558,-.582;-1.7005,-2.9834,-.3996;-1.516,.4081,4.1054;-2.2331,.5784,4.729;.1309,-4.4397,.2019;2.7583,-.7531,-1.5911;2.3983,-.4411,-.6908;2.8342,.0742,-2.1835;1.6527,2.6392,1.3346;1.4926,2.9484,.4228;.7987,2.7222,1.8061;-.0204,-3.5188,-.0448;.1385,-2.9834,.7653;2.042,-1.4029,-1.9658;-.3137,.938,-1.2057;-.6901,.2627,-1.8098;.3266,.4721,-.6325;-2.3937,-.728,1.6292;-2.5661,-1.3543,.8961;-2.3889,.1671,1.215;1.3541,3.052,-1.4862;.6368,2.378,-1.5161;.9926,3.8462,-1.8991;2.9541,1.3962,-3.0043;2.4646,2.0879,-2.5019;3.8741,1.6896,-3.0294;1.7013,.023,.5973;1.7195,.9386,.9666;1.1934,-.5641,1.2009;.1497,-1.7017,1.9979;.2974,-1.8851,2.9342;-1.5562,1.556,-.111;-.7566,-1.3156,1.9333;-1.7484,2.2281,1.277;-1.9245,-.1011,3.3829; Optimization 14H2OH3O CONF82 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF82/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 2 3 4 4 4 5 6 6 6 6 9 10 10 10 11 12 12 13 14 14 16 17 17 17 18 19 20 20 20 23 24 26 26 26 26 28 29 29 29 32 32 32 35 35 38 38 40 41 41 31 43 45 10 12 5 8 25 23 7 8 9 27 12 11 22 45 14 13 30 23 15 46 23 18 19 25 38 35 21 22 39 24 41 27 28 33 43 38 30 31 44 33 34 36 36 37 39 40 41 42 44 1.7747 0.9827 0.9784 0.9651 0.9655 0.9832 0.9811 1.5014 1.7927 0.9649 1.8085 0.9835 1.7791 1.7991 0.9848 1.8215 1.8337 1.7886 0.9836 1.8442 1.7987 0.9655 0.9737 0.9654 1.0186 1.0204 1.0372 1.5363 1.5607 0.9761 0.979 1.7413 0.984 1.7783 0.9812 0.9776 1.753 1.7675 1.8984 0.9795 0.9863 1.7658 0.9848 0.9653 1.7873 0.9851 0.966 0.9874 0.9834 1.7374 0.9655 0.9872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 31 43 5 5 8 7 7 7 8 8 9 2 2 2 11 11 22 3 3 3 9 9 13 11 11 15 18 18 19 21 21 22 5 5 5 13 13 16 27 27 27 28 28 33 30 30 31 12 33 33 34 19 19 36 18 18 18 28 28 39 24 24 24 40 40 42 1 1 1 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 17 17 17 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 30 32 32 32 35 35 35 38 38 38 38 38 38 41 41 41 41 41 41 43 45 45 8 25 25 8 9 27 9 27 27 11 22 45 22 45 45 9 13 30 13 30 30 15 46 46 19 25 25 22 39 39 13 16 24 16 24 24 28 33 43 33 43 43 31 44 44 29 34 36 36 36 37 37 28 39 40 39 40 40 40 42 44 42 44 44 94.3666 99.2002 104.8405 103.6806 106.6838 109.1568 126.9059 106.8993 123.6329 102.9472 88.0307 105.13 106.1355 118.8114 118.3101 121.519 97.1025 92.845 116.0544 106.0834 118.8355 99.1592 111.8517 101.3392 110.3221 103.5657 105.0632 106.9267 105.4891 110.4616 106.2544 96.786 102.5894 96.3211 119.883 114.9529 118.7379 98.7008 106.4629 106.5145 131.6334 110.6251 98.0578 105.3031 101.7494 105.4754 94.55 111.7039 167.5345 106.096 93.7888 115.6827 106.7562 110.1268 105.854 81.7699 125.8265 124.6494 92.0768 99.4865 109.486 99.0757 122.4316 103.3407 118.5149 105.392 106.1467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 4 4 6 10 12 17 17 10 23 4 6 26 1 26 32 20 38 1 29 1 4 4 6 10 12 17 17 10 23 4 6 26 1 26 32 20 38 1 29 1 5 8 9 11 13 18 19 22 24 25 27 28 31 33 36 39 40 43 44 45 5 8 9 11 13 18 19 22 24 25 27 28 31 33 36 39 40 43 44 45 23 6 12 14 23 38 35 20 41 17 26 38 29 32 35 38 41 26 41 10 23 6 12 14 23 38 35 20 41 17 26 38 29 32 35 38 41 26 41 10 1 11 1 3 2 3 1 3 17 1 17 2 4 2 3 1 1 3 2 17 1 11 1 3 2 3 1 3 17 1 17 2 4 2 3 1 1 3 2 17 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.4076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.2239 175.3065 171.411 166.9572 174.5487 178.0966 176.7084 175.9598 178.4326 179.9902 170.1809 179.2965 174.1104 167.8893 175.198 176.5534 175.2172 185.1563 175.0749 175.5902 188.8897 195.1941 179.7032 187.8373 183.2698 176.7477 185.3084 165.0814 174.2852 187.6866 191.0965 174.8363 163.023 181.6714 170.7546 169.9165 184.0416 185.0846 189.7589 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 D134 D135 31 31 31 43 43 43 31 31 31 45 45 45 43 43 45 45 5 5 5 25 25 25 5 5 8 8 8 8 8 25 25 25 7 7 7 8 8 8 27 27 27 7 7 7 8 8 8 9 9 9 2 2 22 22 45 45 2 2 11 11 45 45 3 3 3 9 9 9 30 30 30 3 9 13 18 18 25 25 19 19 19 25 25 25 21 21 21 22 22 22 5 5 5 13 13 13 16 16 16 27 27 28 28 43 43 27 27 27 33 33 33 43 43 43 31 44 30 30 30 31 31 31 33 33 34 34 18 18 18 28 28 28 39 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 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 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 32 32 32 32 38 38 38 38 38 38 38 38 38 10 10 10 10 10 10 26 26 26 26 26 26 29 29 29 29 6 6 6 6 6 6 17 17 17 17 23 23 23 23 23 23 12 12 12 12 12 12 12 12 12 26 26 26 26 26 26 26 26 26 14 14 14 14 14 14 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 30 30 30 35 35 35 35 38 38 38 38 38 38 38 38 38 38 38 38 41 41 41 41 41 41 41 41 41 32 32 32 32 32 32 38 38 38 38 38 38 38 38 38 30 30 41 41 41 41 41 41 35 35 35 35 41 41 41 41 41 41 41 41 41 2 11 22 2 11 22 27 28 33 27 28 33 30 44 30 44 7 9 27 7 9 27 18 19 18 19 13 16 24 13 16 24 3 13 30 3 13 30 3 13 30 28 33 43 28 33 43 28 33 43 15 46 15 46 15 46 21 39 21 39 21 39 5 16 24 5 16 24 5 16 24 29 29 29 36 37 36 37 28 39 40 28 39 40 18 28 40 18 28 40 40 42 44 40 42 44 40 42 44 34 36 34 36 34 36 18 39 40 18 39 40 18 39 40 12 12 24 40 42 24 40 42 19 37 19 37 24 42 44 24 42 44 24 42 44 -127.3807 -15.8274 106.0497 137.5377 -110.909 10.9681 62.2919 -51.2374 -153.1897 161.9261 48.3967 -53.5556 -53.8793 47.437 -159.4348 -58.1185 -133.6089 -11.7223 93.0524 116.8352 -121.2782 -16.5035 -37.6335 -152.8257 73.042 -42.1502 8.1264 135.6874 -92.9054 121.0904 -111.3486 20.0586 25.3543 137.3994 -118.7441 -111.0395 1.0055 104.862 160.1891 -87.7659 16.0906 -168.4458 -50.9383 80.1343 -33.0401 84.4673 -144.4601 69.7325 -172.76 -41.6874 22.0289 133.1457 166.2537 -82.6295 -99.3144 11.8025 -90.7092 168.7973 134.8487 34.3551 34.9069 -65.5866 116.6069 -13.7346 -127.8418 -4.9045 -135.246 110.6469 -117.3628 112.2956 -1.8115 166.8118 -53.6364 51.1569 -12.2954 101.3963 101.6433 -144.665 60.6506 -24.0392 155.0236 -55.3001 -139.9899 39.0729 40.9046 -37.0346 -135.7672 148.399 70.4598 -28.2728 -9.1562 -144.0163 97.7743 -106.085 119.0549 0.8455 131.4394 -3.4207 -121.6301 74.7737 -45.0605 -169.5355 70.6304 -63.4118 176.754 55.8834 -177.59 -68.2387 -81.4874 45.0392 154.3905 176.5708 -56.9026 52.4487 74.585 -39.4295 -1.7987 100.2422 -131.1624 -109.4143 -7.3734 121.222 -51.058 -167.9512 -159.2647 83.8421 -9.8576 124.9092 -115.2468 72.9749 -152.2582 -32.4142 167.0702 -58.1629 61.6811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00021 0.00082 0.00089 0.00111 0.00117 0.00126 0.00132 0.00158 0.00177 0.00192 0.00212 0.00220 0.00244 0.00254 0.00282 0.00317 0.00340 0.00372 0.00390 0.00422 0.00437 0.00455 0.00484 0.00488 0.00505 0.00520 0.00540 0.00576 0.00613 0.00619 0.00634 0.00688 0.00741 0.00770 0.00798 0.00822 0.00846 0.00883 0.00902 0.00927 0.00950 0.00984 0.00999 0.01038 0.01056 0.01082 0.01131 0.01153 0.01161 0.01168 0.01200 0.01235 0.01236 0.01251 0.01299 0.01321 0.01360 0.01417 0.01446 0.01460 0.01483 0.01519 0.01604 0.01641 0.01670 0.01726 0.01786 0.01802 0.01905 0.01959 0.01987 0.02075 0.02122 0.02267 0.02308 0.02544 0.02657 0.02987 0.03003 0.03278 0.03436 0.03646 0.03762 0.03878 0.03959 0.04043 0.04226 0.04325 0.04583 0.05263 0.05328 0.05512 0.05890 0.06152 0.06309 0.06931 0.07756 0.09189 0.11900 0.26607 0.30016 0.32314 0.33769 0.35179 0.36178 0.39501 0.39967 0.40924 0.41616 0.42838 0.43286 0.43958 0.44215 0.44527 0.44895 0.45439 0.46049 0.46195 0.46531 0.46635 0.46948 0.47478 0.51038 0.52464 0.52596 0.52611 0.52619 0.52631 0.52664 0.52808 0.52816 Angle between quadratic step and forces= 75.10 degrees. 1 2 3 0.00067460 0.00000211 0.00000000 0.00000173 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 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 D134 D135 3.35362 1.85699 1.84890 1.82383 1.82449 1.85805 1.85408 2.83716 3.38768 1.82339 3.41760 1.85847 3.36207 3.39982 1.86101 3.44216 3.46511 3.38003 1.85881 3.48507 3.39902 1.82447 1.84006 1.82425 1.92486 1.92823 1.96005 2.90323 2.94921 1.84449 1.85007 3.29049 1.85944 3.36042 1.85417 1.84748 3.31275 3.34013 3.58738 1.85102 1.86381 3.33680 1.86102 1.82421 3.37758 1.86165 1.82540 1.86600 1.85830 3.28320 1.82449 1.86560 1.64701 1.73137 1.82981 1.80957 1.86198 1.90515 2.21493 1.86574 2.15780 1.79677 1.53643 1.83487 1.85241 2.07365 2.06490 2.12091 1.69476 1.62045 2.02553 1.85151 2.07407 1.73066 1.95218 1.76870 1.92548 1.80756 1.83370 1.86622 1.84113 1.92792 1.85449 1.68923 1.79052 1.68112 2.09235 2.00631 2.07237 1.72265 1.85813 1.85903 2.29744 1.93077 1.71143 1.83789 1.77586 1.84089 1.65021 1.94960 2.92403 1.85173 1.63692 2.01904 1.86325 1.92207 1.84750 1.42715 2.19609 2.17554 1.60704 1.73637 1.91089 1.72920 2.13684 1.80364 2.06847 1.83944 1.85261 2.99163 2.93606 3.05967 2.99169 2.91395 3.04645 3.10837 3.08414 3.07108 3.11424 3.14142 2.97022 3.12931 3.03880 2.93022 3.05778 3.08144 3.05812 3.23159 3.05563 3.06463 3.29675 3.40678 3.13641 3.27838 3.19866 3.08483 3.23424 2.88121 3.04185 3.27575 3.33526 3.05147 2.84529 3.17076 2.98023 2.96560 3.21213 3.23034 3.31192 -2.22321 -0.27624 1.85092 2.40049 -1.93573 0.19143 1.08720 -0.89426 -2.67366 2.82614 0.84468 -0.93472 -0.94037 0.82793 -2.78266 -1.01436 -2.33191 -0.20459 1.62407 2.03916 -2.11670 -0.28804 -0.65683 -2.66731 1.27482 -0.73566 0.14183 2.36819 -1.62151 2.11343 -1.94340 0.35009 0.44252 2.39807 -2.07248 -1.93801 0.01755 1.83019 2.79583 -1.53180 0.28083 -2.93993 -0.88904 1.39861 -0.57666 1.47423 -2.52130 1.21706 -3.01523 -0.72758 0.38448 2.32383 2.90167 -1.44216 -1.73336 0.20599 -1.58317 2.94607 2.35355 0.59961 0.60924 -1.14470 2.03517 -0.23971 -2.23126 -0.08560 -2.36049 1.93115 -2.04837 1.95993 -0.03162 2.91142 -0.93613 0.89286 -0.21460 1.76970 1.77401 -2.52488 1.05855 -0.41956 2.70567 -0.96517 -2.44329 0.68195 0.71392 -0.64638 -2.36958 2.59005 1.22975 -0.49345 -0.15981 -2.51356 1.70648 -1.85153 2.07790 0.01476 2.29405 -0.05970 -2.12285 1.30505 -0.78645 -2.95895 1.23273 -1.10674 3.08494 0.97535 -3.09953 -1.19099 -1.42222 0.78608 2.69462 3.08174 -0.99314 0.91540 1.30175 -0.68817 -0.03139 1.74956 -2.28921 -1.90964 -0.12869 2.11572 -0.89113 -2.93130 -2.77969 1.46332 -0.17205 2.18008 -2.01144 1.27365 -2.65741 -0.56573 2.91593 -1.01513 1.07654 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 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-1.90996 -0.12926 2.11314 -0.89126 -2.93130 -2.77954 1.46360 -0.17142 2.18154 -2.01139 1.27433 -2.65590 -0.56564 2.91625 -1.01397 1.07628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.003058 0.000676 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.392267e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1482.7979540082 46 46 46 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) -0.0509074930 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.403802 0.000000 5.152839 7.987527 0.000000 6.049922 8.371675 4.578371 0.000000 5.907508 8.135402 4.030933 0.983237 0.000000 4.432779 7.516880 3.359015 2.769163 3.016466 0.000000 4.904512 8.128371 3.714194 3.484920 3.828630 0.964897 0.000000 5.469532 8.078882 4.085165 0.981138 1.544572 1.808517 2.509492 0.000000 4.274255 7.383864 2.386376 3.075179 3.007859 0.983461 1.565221 2.243866 0.000000 2.800655 0.965128 7.182939 7.427860 7.175932 6.675878 7.337740 7.159413 6.537316 0.000000 3.030963 1.558715 6.807503 7.412475 7.034881 6.749308 7.457265 7.188681 6.477091 0.984802 0.000000 4.415424 7.221095 0.965478 3.929595 3.390711 2.758318 3.311707 3.432346 1.799105 6.380299 6.053373 0.000000 4.910585 7.454514 1.557527 3.383318 2.675634 3.005822 3.702199 3.115255 2.183510 6.562217 6.195482 0.983641 0.000000 3.891423 3.235232 6.197081 7.484582 6.897078 6.980627 7.734113 7.336857 6.483547 2.766298 1.788635 5.582330 5.641929 0.000000 4.358393 3.484583 6.640208 8.340978 7.736936 7.668772 8.368288 8.148930 7.119875 3.252945 2.308856 6.122890 6.266784 0.965468 0.000000 6.689153 8.565690 3.726718 3.389492 2.422823 4.707502 5.491453 3.800410 4.197520 7.629732 7.178324 3.395154 2.415962 6.438278 7.159974 0.000000 6.010216 7.455244 6.482149 2.535292 2.936500 4.339791 5.108177 3.016959 4.807326 6.566065 6.739538 5.628219 5.125909 7.215846 8.162782 4.869257 0.000000 5.302252 6.523263 6.215327 2.934507 3.068739 4.369107 5.222559 3.302201 4.700633 5.625894 5.765798 5.307132 4.831948 6.248694 7.201614 4.682604 1.018592 0.000000 6.018613 7.477071 6.991534 3.089448 3.677373 4.441689 5.094540 3.349432 5.068180 6.642381 6.957463 6.126214 5.752805 7.654173 8.585733 5.777026 1.020378 1.638264 0.000000 4.061094 3.389019 7.799871 6.284865 6.278576 6.300650 7.033919 6.225606 6.500941 2.796941 3.390691 6.853029 6.772394 4.764031 5.555941 7.328784 4.614118 3.761222 4.511373 0.000000 3.908495 3.812604 7.748502 6.050668 6.182993 5.881082 6.534008 5.899662 6.204212 3.247370 3.955078 6.799853 6.786573 5.391310 6.167731 7.515813 4.399864 3.680925 4.105312 0.976064 0.000000 3.417420 2.437996 7.506830 6.606924 6.511812 6.311984 7.027162 6.458352 6.399178 1.821511 2.482599 6.592714 6.607876 3.999957 4.725576 7.369681 5.240053 4.335810 5.203034 0.979015 1.564004 0.000000 5.798892 7.801091 3.298017 2.766947 1.792684 3.873629 4.714789 3.056941 3.396533 6.854675 6.474587 2.760182 1.798685 5.906097 6.668792 0.965353 4.214438 3.967283 5.062870 6.528687 6.658249 6.560973 0.000000 5.351893 7.022644 3.673189 3.295537 2.381229 4.258492 5.164358 3.569869 3.780362 6.083392 5.650670 3.018316 2.176912 5.039462 5.832860 1.561569 4.170112 3.699917 5.030978 5.850690 6.093957 5.837125 0.983975 0.000000 5.912657 7.770196 5.669240 1.501359 2.017036 3.556738 4.322255 2.045355 4.002089 6.847229 6.946970 4.873149 4.353963 7.266261 8.186719 4.192081 1.037212 1.636344 1.690247 5.232896 4.994085 5.726151 3.524284 3.685051 0.000000 2.746453 5.173150 4.996485 3.765701 3.951980 2.754879 3.409148 3.236328 3.120594 4.350741 4.677023 4.090525 4.236794 5.471241 6.247745 5.576705 3.527866 3.085800 3.407582 3.635140 3.155320 3.673066 4.614881 4.412100 3.406907 0.000000 3.215752 6.000637 4.345758 3.196782 3.437571 1.779132 2.449075 2.492972 2.246306 5.168095 5.395446 3.494433 3.680569 5.974392 6.725828 5.180179 3.601612 3.359465 3.549105 4.585243 4.118433 4.619554 4.226536 4.225487 3.203604 0.981183 0.000000 3.125342 5.088770 5.032146 3.417994 3.478265 3.131455 3.944119 3.127072 3.379480 4.190691 4.411748 4.077194 4.012921 5.083981 5.942128 4.986024 2.886718 2.264744 2.975225 3.213183 2.933433 3.351444 4.048806 3.732158 2.869797 0.977642 1.569666 0.000000 2.758376 4.716525 3.431746 5.495140 4.927689 4.464206 5.143113 5.128157 3.802269 3.956413 3.436424 2.808613 3.111811 2.862270 3.367653 4.710403 6.075715 5.331752 6.520073 5.272419 5.483985 4.703844 4.027844 3.499319 5.749330 3.890869 3.963670 3.735706 0.000000 3.194581 5.596531 2.459836 4.937185 4.357873 3.796140 4.443863 4.515626 3.017918 4.807043 4.363664 1.844218 2.254337 3.808996 4.305489 4.156412 5.907426 5.291273 6.378766 5.825765 5.933827 5.363565 3.471469 3.160077 5.424733 3.840070 3.668301 3.747055 0.979517 0.000000 1.774660 4.122775 3.879927 5.551563 5.139956 4.234829 4.858441 5.083314 3.727999 3.377295 3.067044 3.181706 3.606395 3.028951 3.541422 5.347749 5.934177 5.188316 6.232091 4.739229 4.840316 4.127761 4.558781 4.063898 5.675798 3.280322 3.470506 3.298492 0.986287 1.564534 0.000000 4.315805 5.306916 7.702108 5.533111 5.949196 5.130148 5.592259 5.236889 5.718896 4.746273 5.465034 6.788811 6.851092 6.818630 7.590474 7.776424 4.057324 3.731654 3.397701 2.866429 1.916755 3.355015 6.866062 6.555353 4.533187 2.707268 3.473341 2.905304 6.167683 6.360800 5.443270 0.000000 3.588229 5.157220 6.744353 4.864536 5.241216 4.202001 4.682423 4.465645 4.759440 4.498743 5.120489 5.843131 5.954263 6.333699 7.104602 7.049011 3.782877 3.425105 3.252912 3.037561 2.194717 3.343833 6.112964 5.847777 4.058558 1.753034 2.514223 2.123530 5.359429 5.477893 4.636937 0.984807 0.000000 4.540605 5.531280 8.206454 6.262380 6.723930 5.549814 5.875451 5.869436 6.175022 5.098178 5.902289 7.329360 7.492881 7.359843 8.063176 8.591436 4.936181 4.670868 4.207139 3.514190 2.539123 3.876770 7.662047 7.380407 5.353349 3.262543 3.959848 3.665003 6.696153 6.893657 5.887881 0.965332 1.558477 0.000000 6.307459 7.691021 7.972544 4.320291 5.028401 5.037810 5.490675 4.336861 5.818571 6.970003 7.475450 7.110975 6.901472 8.456167 9.347759 7.232449 2.579704 3.006195 1.560655 4.697391 4.036174 5.435448 6.462456 6.427874 3.121750 3.758134 3.999013 3.658333 7.387887 7.297396 6.918154 2.758045 2.923866 3.327422 0.000000 5.615466 6.860509 7.899146 4.724467 5.337231 5.020600 5.481504 4.613863 5.759841 6.191509 6.774177 7.005803 6.890943 7.894511 8.754018 7.440852 2.997793 3.111321 2.071870 3.960052 3.199856 4.662199 6.606595 6.465456 3.556882 3.274330 3.709795 3.267490 6.971240 6.978798 6.407879 1.787340 2.096915 2.371068 0.985140 0.000000 7.086432 8.153571 8.866145 5.046604 5.736558 5.986041 6.443448 5.177420 6.753886 7.474791 8.006894 7.995953 7.734869 9.033314 9.936065 7.875357 3.046344 3.491000 2.099096 4.988093 4.378800 5.822886 7.155549 7.084494 3.748499 4.629069 4.935124 4.451075 8.175107 8.133363 7.717350 3.253955 3.639277 3.772500 0.965961 1.556764 0.000000 4.328115 5.135811 5.973170 3.890805 3.724604 4.683287 5.589051 4.071215 4.790262 4.223231 4.283031 5.027304 4.648083 4.775608 5.732310 4.747517 2.551200 1.536322 3.003151 2.718570 2.937999 3.092120 3.990145 3.392476 2.952748 2.854562 3.401596 1.898358 4.289299 4.494183 4.139090 3.692745 3.338464 4.620691 4.052992 3.801456 4.544353 0.000000 4.077488 4.376845 6.596248 4.770889 4.663421 5.243579 6.097340 4.853296 5.379736 3.523435 3.731374 5.640222 5.380057 4.538978 5.468904 5.659987 3.237702 2.260813 3.451487 1.741254 2.094353 2.175676 4.890710 4.233450 3.766370 2.975362 3.737867 2.171331 4.487217 4.861004 4.187571 3.258202 3.067148 4.146592 4.183501 3.729081 4.601506 0.987446 0.000000 4.224458 5.045326 5.437437 4.014356 3.610082 4.735402 5.678109 4.198594 4.638563 4.104332 3.939430 4.524963 4.097464 4.089294 5.049157 4.140970 3.206222 2.246155 3.814951 3.238855 3.610053 3.364737 3.428631 2.674960 3.384016 3.212410 3.646342 2.277307 3.616295 3.853767 3.656163 4.508053 4.043190 5.394500 4.962523 4.728567 5.491846 0.983370 1.609313 0.000000 4.485989 5.460715 4.545484 4.496631 3.767907 5.004000 5.933270 4.645191 4.565027 4.554103 4.030888 3.781632 3.288478 3.415787 4.282044 3.274589 4.537098 3.724745 5.276763 4.641381 5.089914 4.475294 2.739266 1.778256 4.402333 4.176836 4.366110 3.416898 2.748275 2.951356 3.248035 6.015561 5.406339 6.831932 6.517922 6.321955 7.116518 2.709919 3.240224 1.737393 0.000000 5.076072 5.538147 5.211124 5.368015 4.600506 5.956862 6.878510 5.577603 5.479118 4.706213 4.048797 4.535755 4.038836 3.149414 3.961515 3.744278 5.274083 4.431610 6.038656 4.986483 5.576567 4.769758 3.412445 2.436357 5.223610 5.048015 5.300393 4.275297 3.206831 3.554613 3.792502 6.710554 6.172004 7.529358 7.286360 7.073343 7.818915 3.327619 3.723895 2.356319 0.965479 0.000000 0.982675 3.905158 4.976777 5.216134 5.170517 3.709761 4.238814 4.637476 3.707020 3.180119 3.486660 4.150458 4.550797 4.370089 4.983938 6.236441 5.112543 4.467995 5.076121 3.682516 3.393963 3.252866 5.302516 4.924005 5.014233 1.767522 2.304051 2.234289 2.991037 3.241004 2.092994 3.549576 2.731150 3.865037 5.360995 4.708141 6.166319 3.669286 3.503284 3.711680 4.239145 4.954842 0.000000 3.723876 4.983165 4.031132 4.763967 4.078940 4.699281 5.571731 4.709565 4.168904 4.094650 3.534107 3.271494 3.019103 2.875050 3.685558 3.680445 5.009238 4.195672 5.636815 4.669470 5.051929 4.328814 3.051082 2.224181 4.800275 3.889557 4.062849 3.309441 1.765761 2.086092 2.319215 5.935007 5.242345 6.662638 6.745622 6.452189 7.423122 3.101324 3.485287 2.214423 0.987233 1.561063 3.614546 0.000000 0.978393 2.443834 5.870967 6.494092 6.319363 5.196459 5.744215 6.023951 5.059818 1.833657 2.186021 5.096601 5.474754 3.371377 3.856484 7.010569 6.117550 5.309630 6.133106 3.426369 3.428170 2.647973 6.144947 5.566139 6.169870 3.144316 3.809396 3.321997 3.046141 3.694269 2.159142 4.235538 3.675993 4.496529 6.413738 5.661232 7.102671 4.150328 3.712893 4.056663 4.423334 4.883635 1.554159 3.737972 0.000000 3.431854 3.702306 5.237124 6.841713 6.233022 6.195354 6.928931 6.636615 5.630957 3.096581 2.228089 4.648484 4.760800 0.973719 1.539119 5.759105 6.862565 5.949538 7.325387 4.949903 5.453275 4.227667 5.201508 4.406312 6.785017 4.972957 5.349856 4.638919 1.920592 2.857707 2.233300 6.663324 6.058562 7.210420 8.175570 7.660749 8.828825 4.574033 4.494287 3.833657 2.963541 2.884539 3.884520 2.222697 3.145032 0.000000 H31O15(1+) 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9019,-.7756,2.0807;-3.7547,-3.0563,.3628;-.6472,4.1983,1.5933;2.857,2.0228,-.3938;2.0919,2.4774,-.8117;1.6819,1.833,2.1065;2.021,2.0243,2.9894;2.5918,1.9393,.5471;.918,2.4341,1.9573;-3.0906,-2.3959,.13;-3.5806,-1.6501,-.2865;-.475,3.3171,1.2384;-.1223,3.4532,.3303;-4.2894,-.1371,-.9251;-5.2147,-.0623,-.66;.5557,3.9826,-1.9273;2.903,-.2614,-1.493;1.9141,-.4859,-1.5891;3.3173,-.9884,-.9091;-.6251,-3.1816,-.9315;.0076,-3.3114,-.1997;-1.4827,-2.9575,-.5159;.5471,3.229,-1.324;-.1248,2.6004,-1.6726;2.9331,.6547,-1.0074;.7098,-.5981,1.2497;1.1151,.226,1.5953;.637,-.4869,.2812;-2.5158,1.4869,.6271;-1.902,2.1963,.909;-2.298,.7098,1.1942;1.5157,-3.1679,.9747;1.2605,-2.2623,1.2654;1.5536,-3.7054,1.7756;3.8733,-2.1616,-.043;3.0931,-2.6415,.3196;4.3373,-2.7973,-.603;.4007,-.75,-1.584;-.0327,-1.6258,-1.442;-.2864,-.0683,-1.758;-1.3376,1.312,-1.8496;-2.0157,1.3301,-2.5366;-.9527,-.7636,1.8266;-1.819,1.3323,-.988;-2.3136,-1.4301,1.4812;-3.8264,.56,-.4273; 0.3059641 0.2697543 0.1935567 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= 516 RedAO= T EigKep= 1.16D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67255093481 -1147.67255093 1 1.143713821589e+03 -5.658577553518e+03 1.884428281744e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14052 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=8971287269. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 133386 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.31D-14 1.00D-09 XBig12= 6.40D+01 1.31D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.31D-14 1.00D-09 XBig12= 1.90D+00 1.29D-01. 138 vectors produced by pass 2 Test12= 3.31D-14 1.00D-09 XBig12= 1.77D-02 1.10D-02. 138 vectors produced by pass 3 Test12= 3.31D-14 1.00D-09 XBig12= 4.68D-05 5.37D-04. 138 vectors produced by pass 4 Test12= 3.31D-14 1.00D-09 XBig12= 7.21D-08 1.83D-05. 72 vectors produced by pass 5 Test12= 3.31D-14 1.00D-09 XBig12= 7.14D-11 4.45D-07. 4 vectors produced by pass 6 Test12= 3.31D-14 1.00D-09 XBig12= 5.22D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 766 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.063 -0.127 170.211 2.402 -1.898 159.849 155.633 0.245 157.461 2.556 -1.690 149.800 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19668.200S Tue Nov 5 19:22:36 2024 -19.17260 -19.13778 -19.13611 -19.13594 -19.13556 -19.13541 -19.13290 -19.13278 -19.13145 -19.12884 -19.12469 -19.12445 -19.11965 -19.11820 -19.11128 -1.07777 -1.03695 -1.03119 -1.02975 -1.02687 -1.02434 -1.02069 -1.01839 -1.01493 -1.01191 -1.01096 -1.00817 -1.00255 -0.99608 -0.99104 -0.57703 -0.57108 -0.55821 -0.55510 -0.54957 -0.54773 -0.54518 -0.54049 -0.53971 -0.53910 -0.53720 -0.53321 -0.53255 -0.52561 -0.52329 -0.52071 -0.45025 -0.44482 -0.43895 -0.43247 -0.42401 -0.41990 -0.41014 -0.40563 -0.40205 -0.39831 -0.39575 -0.38758 -0.38288 -0.38200 -0.37252 -0.34190 -0.33893 -0.33654 -0.33380 -0.33313 -0.33262 -0.33169 -0.33000 -0.32802 -0.32701 -0.32502 -0.32346 -0.31929 -0.31378 -0.00401 0.02327 0.02463 0.04080 0.05562 0.05828 0.06301 0.07126 0.07659 0.08678 0.09523 0.10161 0.10653 0.11225 0.11542 0.11726 0.12135 0.12577 0.13074 0.13257 0.14596 0.15008 0.15184 0.15505 0.15941 0.16259 0.16730 0.17162 0.17377 0.17707 0.18441 0.18645 0.19242 0.19365 0.19674 0.20395 0.20561 0.20895 0.21521 0.21768 0.22078 0.22609 0.22830 0.23257 0.23583 0.24120 0.24519 0.24783 0.25105 0.25353 0.25882 0.26020 0.26672 0.26965 0.27129 0.27355 0.27791 0.27874 0.28175 0.28487 0.28581 0.29292 0.29391 0.29788 0.30027 0.30301 0.30476 0.30926 0.31709 0.32235 0.32587 0.33337 0.34148 0.34857 0.36662 0.37252 0.39544 0.40521 0.42002 0.43216 0.44013 0.44403 0.45124 0.45782 0.46469 0.47012 0.47820 0.48901 0.50002 0.50588 0.51840 0.52210 0.52706 0.52955 0.54090 0.54470 0.55159 0.55647 0.56006 0.57154 0.57373 0.58086 0.58515 0.59202 0.59669 0.60388 0.61058 0.61572 0.62618 0.63157 0.63882 0.65060 0.65914 0.66366 0.66861 0.67729 0.68576 0.69629 0.70405 0.70630 0.72288 0.75795 0.91557 0.93696 0.94423 0.95101 0.95382 0.96807 0.97526 0.97818 0.99213 0.99586 0.99822 1.00450 1.01257 1.01755 1.02642 1.03544 1.03926 1.04346 1.05169 1.05502 1.06230 1.06381 1.06925 1.07625 1.08024 1.08582 1.08838 1.09515 1.09982 1.10351 1.10716 1.11192 1.11908 1.12586 1.13026 1.13504 1.14163 1.14324 1.15501 1.15759 1.17669 1.18092 1.19117 1.20371 1.21243 1.22207 1.23004 1.25294 1.26713 1.27611 1.28253 1.29321 1.29940 1.30696 1.31170 1.31316 1.32642 1.32904 1.33532 1.34535 1.35168 1.35368 1.35868 1.37921 1.38061 1.38434 1.38853 1.40420 1.40480 1.41768 1.42448 1.42686 1.43662 1.44782 1.45223 1.45509 1.46586 1.46812 1.47676 1.49278 1.49720 1.51003 1.52288 1.52925 1.54281 1.54701 1.56437 1.57014 1.57944 1.58997 1.59251 1.60290 1.60673 1.62033 1.62811 1.62926 1.63303 1.63934 1.65939 1.67136 1.67368 1.68817 1.69751 1.71516 1.72326 1.72939 1.73984 1.75694 1.76117 1.76567 1.78491 1.79142 1.80256 1.81406 1.82029 1.83352 1.83990 1.86203 1.86935 1.92018 1.94993 2.00813 2.02595 2.02823 2.03150 2.04048 2.04345 2.05714 2.05979 2.17550 2.18127 2.22002 2.23002 2.24701 2.25822 2.27657 2.27773 2.29433 2.30684 2.31450 2.32332 2.34136 2.35000 2.37003 2.37343 2.39206 2.40177 2.42433 2.43091 2.45013 2.46652 2.47544 2.50842 2.55952 2.56996 2.57212 2.58116 2.58543 2.59162 2.60603 2.62781 2.67578 2.68286 2.69278 2.70223 2.70853 2.71581 2.72126 2.72731 2.74138 2.74958 2.76311 2.77006 2.78031 2.80188 2.81616 2.83535 2.84746 2.86131 2.87652 2.88702 2.91403 2.92199 2.94796 3.06739 3.07178 3.07708 3.08316 3.08630 3.08862 3.09139 3.09946 3.10745 3.11800 3.12104 3.12553 3.13622 3.13695 3.13894 3.14682 3.14930 3.15471 3.15790 3.16570 3.16932 3.17791 3.18088 3.19496 3.20033 3.21063 3.21620 3.22392 3.25306 3.28473 3.29235 3.30222 3.30293 3.31062 3.31292 3.31742 3.32192 3.33007 3.33261 3.34260 3.35068 3.36012 3.36514 3.39126 3.54623 3.68414 3.69890 3.70360 3.70890 3.71270 3.72118 3.72238 3.73289 3.73934 3.75845 3.76260 3.76427 3.77503 3.82002 3.86333 3.90132 3.90747 3.91253 3.91911 3.92119 3.92464 3.92954 3.93717 3.94108 3.95146 3.95564 3.96729 3.97758 4.01504 4.01887 4.96836 4.98818 5.00360 5.02738 5.03299 5.04074 5.04604 5.05083 5.06081 5.06928 5.08011 5.09638 5.09872 5.12185 5.17529 5.35002 5.36911 5.37472 5.41224 5.42409 5.43648 5.45239 5.46007 5.46309 5.48503 5.49419 5.51470 5.53062 5.57478 5.63554 5.63833 5.64583 5.65639 5.66203 5.66841 5.67155 5.69301 5.71430 5.73215 5.75326 5.76016 5.77246 5.77497 5.77846 5.80181 49.86363 49.87673 49.88410 49.90426 49.90935 49.91247 49.91660 49.92128 49.93022 49.93360 49.93778 49.95169 49.97559 49.98085 49.99190 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 46 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 H -0.783407 0.347532 0.343896 -0.754671 0.395458 -0.756578 0.365482 0.388842 0.385497 -0.762738 0.418384 -0.717373 0.395818 -0.691716 0.325057 0.356515 -0.698610 0.478458 0.509012 -0.757908 0.366733 0.408835 -0.743026 0.401697 0.534383 -0.794786 0.451207 0.403273 -0.809055 0.409594 0.400110 -0.734649 0.389831 0.340777 -0.742219 0.431279 0.337098 -0.875743 0.434046 0.445632 -0.726318 0.348756 0.393958 0.381216 0.379204 0.381214 1.00000 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 -0.010246 0.029629 -0.005599 0.003178 0.022342 0.014555 0.823244 0.017659 0.015187 0.059695 0.000649 -0.004041 0.026158 0.003936 0.003654 1.00000 -3.59519262e-01 2.24051795e+00 3.66439168e-01 1.68062908e+02 -1.27394107e-01 1.70211438e+02 2.40248536e+00 -1.89819024e+00 1.59849055e+02 0.0005 0.0009 0.0013 5.5945 8.5103 15.0649 27.9916 36.4456 39.8201 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4321 36.1893 39.7945 47.8845 49.1447 54.2474 56.1586 62.6166 67.2909 72.8241 77.3492 83.1916 85.6858 94.1095 105.2776 113.8760 129.1339 141.8784 160.8922 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Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 0 239.99100000000004 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oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF82/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 14H2OH3O CONF82 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1482.7979540082 46 46 46 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) -0.0509074930 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.403802 0.000000 5.152839 7.987527 0.000000 6.049922 8.371675 4.578371 0.000000 5.907508 8.135402 4.030933 0.983237 0.000000 4.432779 7.516880 3.359015 2.769163 3.016466 0.000000 4.904512 8.128371 3.714194 3.484920 3.828630 0.964897 0.000000 5.469532 8.078882 4.085165 0.981138 1.544572 1.808517 2.509492 0.000000 4.274255 7.383864 2.386376 3.075179 3.007859 0.983461 1.565221 2.243866 0.000000 2.800655 0.965128 7.182939 7.427860 7.175932 6.675878 7.337740 7.159413 6.537316 0.000000 3.030963 1.558715 6.807503 7.412475 7.034881 6.749308 7.457265 7.188681 6.477091 0.984802 0.000000 4.415424 7.221095 0.965478 3.929595 3.390711 2.758318 3.311707 3.432346 1.799105 6.380299 6.053373 0.000000 4.910585 7.454514 1.557527 3.383318 2.675634 3.005822 3.702199 3.115255 2.183510 6.562217 6.195482 0.983641 0.000000 3.891423 3.235232 6.197081 7.484582 6.897078 6.980627 7.734113 7.336857 6.483547 2.766298 1.788635 5.582330 5.641929 0.000000 4.358393 3.484583 6.640208 8.340978 7.736936 7.668772 8.368288 8.148930 7.119875 3.252945 2.308856 6.122890 6.266784 0.965468 0.000000 6.689153 8.565690 3.726718 3.389492 2.422823 4.707502 5.491453 3.800410 4.197520 7.629732 7.178324 3.395154 2.415962 6.438278 7.159974 0.000000 6.010216 7.455244 6.482149 2.535292 2.936500 4.339791 5.108177 3.016959 4.807326 6.566065 6.739538 5.628219 5.125909 7.215846 8.162782 4.869257 0.000000 5.302252 6.523263 6.215327 2.934507 3.068739 4.369107 5.222559 3.302201 4.700633 5.625894 5.765798 5.307132 4.831948 6.248694 7.201614 4.682604 1.018592 0.000000 6.018613 7.477071 6.991534 3.089448 3.677373 4.441689 5.094540 3.349432 5.068180 6.642381 6.957463 6.126214 5.752805 7.654173 8.585733 5.777026 1.020378 1.638264 0.000000 4.061094 3.389019 7.799871 6.284865 6.278576 6.300650 7.033919 6.225606 6.500941 2.796941 3.390691 6.853029 6.772394 4.764031 5.555941 7.328784 4.614118 3.761222 4.511373 0.000000 3.908495 3.812604 7.748502 6.050668 6.182993 5.881082 6.534008 5.899662 6.204212 3.247370 3.955078 6.799853 6.786573 5.391310 6.167731 7.515813 4.399864 3.680925 4.105312 0.976064 0.000000 3.417420 2.437996 7.506830 6.606924 6.511812 6.311984 7.027162 6.458352 6.399178 1.821511 2.482599 6.592714 6.607876 3.999957 4.725576 7.369681 5.240053 4.335810 5.203034 0.979015 1.564004 0.000000 5.798892 7.801091 3.298017 2.766947 1.792684 3.873629 4.714789 3.056941 3.396533 6.854675 6.474587 2.760182 1.798685 5.906097 6.668792 0.965353 4.214438 3.967283 5.062870 6.528687 6.658249 6.560973 0.000000 5.351893 7.022644 3.673189 3.295537 2.381229 4.258492 5.164358 3.569869 3.780362 6.083392 5.650670 3.018316 2.176912 5.039462 5.832860 1.561569 4.170112 3.699917 5.030978 5.850690 6.093957 5.837125 0.983975 0.000000 5.912657 7.770196 5.669240 1.501359 2.017036 3.556738 4.322255 2.045355 4.002089 6.847229 6.946970 4.873149 4.353963 7.266261 8.186719 4.192081 1.037212 1.636344 1.690247 5.232896 4.994085 5.726151 3.524284 3.685051 0.000000 2.746453 5.173150 4.996485 3.765701 3.951980 2.754879 3.409148 3.236328 3.120594 4.350741 4.677023 4.090525 4.236794 5.471241 6.247745 5.576705 3.527866 3.085800 3.407582 3.635140 3.155320 3.673066 4.614881 4.412100 3.406907 0.000000 3.215752 6.000637 4.345758 3.196782 3.437571 1.779132 2.449075 2.492972 2.246306 5.168095 5.395446 3.494433 3.680569 5.974392 6.725828 5.180179 3.601612 3.359465 3.549105 4.585243 4.118433 4.619554 4.226536 4.225487 3.203604 0.981183 0.000000 3.125342 5.088770 5.032146 3.417994 3.478265 3.131455 3.944119 3.127072 3.379480 4.190691 4.411748 4.077194 4.012921 5.083981 5.942128 4.986024 2.886718 2.264744 2.975225 3.213183 2.933433 3.351444 4.048806 3.732158 2.869797 0.977642 1.569666 0.000000 2.758376 4.716525 3.431746 5.495140 4.927689 4.464206 5.143113 5.128157 3.802269 3.956413 3.436424 2.808613 3.111811 2.862270 3.367653 4.710403 6.075715 5.331752 6.520073 5.272419 5.483985 4.703844 4.027844 3.499319 5.749330 3.890869 3.963670 3.735706 0.000000 3.194581 5.596531 2.459836 4.937185 4.357873 3.796140 4.443863 4.515626 3.017918 4.807043 4.363664 1.844218 2.254337 3.808996 4.305489 4.156412 5.907426 5.291273 6.378766 5.825765 5.933827 5.363565 3.471469 3.160077 5.424733 3.840070 3.668301 3.747055 0.979517 0.000000 1.774660 4.122775 3.879927 5.551563 5.139956 4.234829 4.858441 5.083314 3.727999 3.377295 3.067044 3.181706 3.606395 3.028951 3.541422 5.347749 5.934177 5.188316 6.232091 4.739229 4.840316 4.127761 4.558781 4.063898 5.675798 3.280322 3.470506 3.298492 0.986287 1.564534 0.000000 4.315805 5.306916 7.702108 5.533111 5.949196 5.130148 5.592259 5.236889 5.718896 4.746273 5.465034 6.788811 6.851092 6.818630 7.590474 7.776424 4.057324 3.731654 3.397701 2.866429 1.916755 3.355015 6.866062 6.555353 4.533187 2.707268 3.473341 2.905304 6.167683 6.360800 5.443270 0.000000 3.588229 5.157220 6.744353 4.864536 5.241216 4.202001 4.682423 4.465645 4.759440 4.498743 5.120489 5.843131 5.954263 6.333699 7.104602 7.049011 3.782877 3.425105 3.252912 3.037561 2.194717 3.343833 6.112964 5.847777 4.058558 1.753034 2.514223 2.123530 5.359429 5.477893 4.636937 0.984807 0.000000 4.540605 5.531280 8.206454 6.262380 6.723930 5.549814 5.875451 5.869436 6.175022 5.098178 5.902289 7.329360 7.492881 7.359843 8.063176 8.591436 4.936181 4.670868 4.207139 3.514190 2.539123 3.876770 7.662047 7.380407 5.353349 3.262543 3.959848 3.665003 6.696153 6.893657 5.887881 0.965332 1.558477 0.000000 6.307459 7.691021 7.972544 4.320291 5.028401 5.037810 5.490675 4.336861 5.818571 6.970003 7.475450 7.110975 6.901472 8.456167 9.347759 7.232449 2.579704 3.006195 1.560655 4.697391 4.036174 5.435448 6.462456 6.427874 3.121750 3.758134 3.999013 3.658333 7.387887 7.297396 6.918154 2.758045 2.923866 3.327422 0.000000 5.615466 6.860509 7.899146 4.724467 5.337231 5.020600 5.481504 4.613863 5.759841 6.191509 6.774177 7.005803 6.890943 7.894511 8.754018 7.440852 2.997793 3.111321 2.071870 3.960052 3.199856 4.662199 6.606595 6.465456 3.556882 3.274330 3.709795 3.267490 6.971240 6.978798 6.407879 1.787340 2.096915 2.371068 0.985140 0.000000 7.086432 8.153571 8.866145 5.046604 5.736558 5.986041 6.443448 5.177420 6.753886 7.474791 8.006894 7.995953 7.734869 9.033314 9.936065 7.875357 3.046344 3.491000 2.099096 4.988093 4.378800 5.822886 7.155549 7.084494 3.748499 4.629069 4.935124 4.451075 8.175107 8.133363 7.717350 3.253955 3.639277 3.772500 0.965961 1.556764 0.000000 4.328115 5.135811 5.973170 3.890805 3.724604 4.683287 5.589051 4.071215 4.790262 4.223231 4.283031 5.027304 4.648083 4.775608 5.732310 4.747517 2.551200 1.536322 3.003151 2.718570 2.937999 3.092120 3.990145 3.392476 2.952748 2.854562 3.401596 1.898358 4.289299 4.494183 4.139090 3.692745 3.338464 4.620691 4.052992 3.801456 4.544353 0.000000 4.077488 4.376845 6.596248 4.770889 4.663421 5.243579 6.097340 4.853296 5.379736 3.523435 3.731374 5.640222 5.380057 4.538978 5.468904 5.659987 3.237702 2.260813 3.451487 1.741254 2.094353 2.175676 4.890710 4.233450 3.766370 2.975362 3.737867 2.171331 4.487217 4.861004 4.187571 3.258202 3.067148 4.146592 4.183501 3.729081 4.601506 0.987446 0.000000 4.224458 5.045326 5.437437 4.014356 3.610082 4.735402 5.678109 4.198594 4.638563 4.104332 3.939430 4.524963 4.097464 4.089294 5.049157 4.140970 3.206222 2.246155 3.814951 3.238855 3.610053 3.364737 3.428631 2.674960 3.384016 3.212410 3.646342 2.277307 3.616295 3.853767 3.656163 4.508053 4.043190 5.394500 4.962523 4.728567 5.491846 0.983370 1.609313 0.000000 4.485989 5.460715 4.545484 4.496631 3.767907 5.004000 5.933270 4.645191 4.565027 4.554103 4.030888 3.781632 3.288478 3.415787 4.282044 3.274589 4.537098 3.724745 5.276763 4.641381 5.089914 4.475294 2.739266 1.778256 4.402333 4.176836 4.366110 3.416898 2.748275 2.951356 3.248035 6.015561 5.406339 6.831932 6.517922 6.321955 7.116518 2.709919 3.240224 1.737393 0.000000 5.076072 5.538147 5.211124 5.368015 4.600506 5.956862 6.878510 5.577603 5.479118 4.706213 4.048797 4.535755 4.038836 3.149414 3.961515 3.744278 5.274083 4.431610 6.038656 4.986483 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5.870967 6.494092 6.319363 5.196459 5.744215 6.023951 5.059818 1.833657 2.186021 5.096601 5.474754 3.371377 3.856484 7.010569 6.117550 5.309630 6.133106 3.426369 3.428170 2.647973 6.144947 5.566139 6.169870 3.144316 3.809396 3.321997 3.046141 3.694269 2.159142 4.235538 3.675993 4.496529 6.413738 5.661232 7.102671 4.150328 3.712893 4.056663 4.423334 4.883635 1.554159 3.737972 0.000000 3.431854 3.702306 5.237124 6.841713 6.233022 6.195354 6.928931 6.636615 5.630957 3.096581 2.228089 4.648484 4.760800 0.973719 1.539119 5.759105 6.862565 5.949538 7.325387 4.949903 5.453275 4.227667 5.201508 4.406312 6.785017 4.972957 5.349856 4.638919 1.920592 2.857707 2.233300 6.663324 6.058562 7.210420 8.175570 7.660749 8.828825 4.574033 4.494287 3.833657 2.963541 2.884539 3.884520 2.222697 3.145032 0.000000 H31O15(1+) 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9019,-.7756,2.0807;-3.7547,-3.0563,.3628;-.6472,4.1983,1.5933;2.857,2.0228,-.3938;2.0919,2.4774,-.8117;1.6819,1.833,2.1065;2.021,2.0243,2.9894;2.5918,1.9393,.5471;.918,2.4341,1.9573;-3.0906,-2.3959,.13;-3.5806,-1.6501,-.2865;-.475,3.3171,1.2384;-.1223,3.4532,.3303;-4.2894,-.1371,-.9251;-5.2147,-.0623,-.66;.5557,3.9826,-1.9273;2.903,-.2614,-1.493;1.9141,-.4859,-1.5891;3.3173,-.9884,-.9091;-.6251,-3.1816,-.9315;.0076,-3.3114,-.1997;-1.4827,-2.9575,-.5159;.5471,3.229,-1.324;-.1248,2.6004,-1.6726;2.9331,.6547,-1.0074;.7098,-.5981,1.2497;1.1151,.226,1.5953;.637,-.4869,.2812;-2.5158,1.4869,.6271;-1.902,2.1963,.909;-2.298,.7098,1.1942;1.5157,-3.1679,.9747;1.2605,-2.2623,1.2654;1.5536,-3.7054,1.7756;3.8733,-2.1616,-.043;3.0931,-2.6415,.3196;4.3373,-2.7973,-.603;.4007,-.75,-1.584;-.0327,-1.6258,-1.442;-.2864,-.0683,-1.758;-1.3376,1.312,-1.8496;-2.0157,1.3301,-2.5366;-.9527,-.7636,1.8266;-1.819,1.3323,-.988;-2.3136,-1.4301,1.4812;-3.8264,.56,-.4273; 0.3059641 0.2697543 0.1935567 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= 516 RedAO= T EigKep= 1.16D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67255093473 -1147.67255093 1 1.143713833986e+03 -5.658577556597e+03 1.884428272426e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT234.100S Tue Nov 5 19:23:06 2024 -19.17260 -19.13778 -19.13611 -19.13594 -19.13556 -19.13541 -19.13290 -19.13278 -19.13145 -19.12884 -19.12469 -19.12445 -19.11965 -19.11820 -19.11128 -1.07777 -1.03695 -1.03119 -1.02975 -1.02687 -1.02434 -1.02069 -1.01839 -1.01493 -1.01191 -1.01096 -1.00817 -1.00255 -0.99608 -0.99104 -0.57703 -0.57108 -0.55821 -0.55510 -0.54957 -0.54773 -0.54518 -0.54049 -0.53971 -0.53910 -0.53720 -0.53321 -0.53255 -0.52561 -0.52329 -0.52071 -0.45025 -0.44482 -0.43895 -0.43247 -0.42401 -0.41990 -0.41014 -0.40563 -0.40205 -0.39831 -0.39575 -0.38758 -0.38288 -0.38200 -0.37252 -0.34190 -0.33893 -0.33654 -0.33380 -0.33313 -0.33262 -0.33169 -0.33000 -0.32802 -0.32701 -0.32502 -0.32346 -0.31929 -0.31378 -0.00401 0.02327 0.02463 0.04080 0.05562 0.05828 0.06301 0.07126 0.07659 0.08678 0.09523 0.10161 0.10653 0.11225 0.11542 0.11726 0.12135 0.12577 0.13074 0.13257 0.14596 0.15008 0.15184 0.15505 0.15941 0.16259 0.16730 0.17162 0.17377 0.17707 0.18441 0.18645 0.19242 0.19365 0.19674 0.20395 0.20561 0.20895 0.21521 0.21768 0.22078 0.22609 0.22830 0.23257 0.23583 0.24120 0.24519 0.24783 0.25105 0.25353 0.25882 0.26020 0.26672 0.26965 0.27129 0.27355 0.27791 0.27874 0.28175 0.28487 0.28581 0.29292 0.29391 0.29788 0.30027 0.30301 0.30476 0.30926 0.31709 0.32235 0.32587 0.33337 0.34148 0.34857 0.36662 0.37252 0.39544 0.40521 0.42002 0.43216 0.44013 0.44403 0.45124 0.45782 0.46469 0.47012 0.47820 0.48901 0.50002 0.50588 0.51840 0.52210 0.52706 0.52955 0.54090 0.54470 0.55159 0.55647 0.56006 0.57154 0.57373 0.58086 0.58515 0.59202 0.59669 0.60388 0.61058 0.61572 0.62618 0.63157 0.63882 0.65060 0.65914 0.66366 0.66861 0.67729 0.68576 0.69629 0.70405 0.70630 0.72288 0.75795 0.91557 0.93696 0.94423 0.95101 0.95382 0.96807 0.97526 0.97818 0.99213 0.99586 0.99822 1.00450 1.01257 1.01755 1.02642 1.03544 1.03926 1.04346 1.05169 1.05502 1.06230 1.06381 1.06925 1.07625 1.08024 1.08582 1.08838 1.09514 1.09982 1.10351 1.10716 1.11192 1.11908 1.12586 1.13026 1.13504 1.14163 1.14324 1.15501 1.15759 1.17669 1.18092 1.19117 1.20371 1.21243 1.22207 1.23004 1.25294 1.26713 1.27611 1.28253 1.29321 1.29940 1.30696 1.31169 1.31316 1.32642 1.32904 1.33532 1.34535 1.35168 1.35368 1.35868 1.37921 1.38061 1.38434 1.38853 1.40420 1.40480 1.41768 1.42448 1.42686 1.43662 1.44782 1.45223 1.45509 1.46586 1.46812 1.47676 1.49278 1.49720 1.51003 1.52288 1.52925 1.54281 1.54701 1.56437 1.57014 1.57944 1.58997 1.59251 1.60290 1.60673 1.62033 1.62811 1.62926 1.63303 1.63934 1.65939 1.67136 1.67368 1.68817 1.69751 1.71516 1.72326 1.72939 1.73984 1.75694 1.76117 1.76567 1.78491 1.79142 1.80256 1.81406 1.82029 1.83352 1.83990 1.86203 1.86935 1.92018 1.94993 2.00813 2.02595 2.02823 2.03150 2.04048 2.04345 2.05714 2.05979 2.17550 2.18127 2.22002 2.23002 2.24701 2.25822 2.27657 2.27773 2.29433 2.30684 2.31450 2.32332 2.34136 2.35000 2.37003 2.37343 2.39206 2.40177 2.42433 2.43091 2.45013 2.46652 2.47544 2.50842 2.55952 2.56996 2.57212 2.58116 2.58543 2.59162 2.60603 2.62781 2.67578 2.68286 2.69278 2.70223 2.70853 2.71581 2.72126 2.72731 2.74138 2.74958 2.76311 2.77006 2.78031 2.80188 2.81616 2.83535 2.84746 2.86131 2.87652 2.88702 2.91403 2.92199 2.94796 3.06739 3.07178 3.07708 3.08316 3.08630 3.08862 3.09139 3.09946 3.10745 3.11800 3.12104 3.12553 3.13622 3.13695 3.13894 3.14682 3.14930 3.15471 3.15790 3.16570 3.16932 3.17791 3.18088 3.19496 3.20033 3.21063 3.21620 3.22392 3.25306 3.28473 3.29235 3.30222 3.30293 3.31062 3.31292 3.31742 3.32192 3.33007 3.33261 3.34260 3.35068 3.36012 3.36514 3.39126 3.54623 3.68414 3.69890 3.70360 3.70890 3.71270 3.72118 3.72238 3.73289 3.73934 3.75845 3.76260 3.76427 3.77503 3.82002 3.86333 3.90132 3.90747 3.91253 3.91911 3.92119 3.92464 3.92954 3.93717 3.94108 3.95146 3.95564 3.96729 3.97758 4.01504 4.01887 4.96836 4.98818 5.00360 5.02738 5.03299 5.04074 5.04604 5.05083 5.06081 5.06928 5.08011 5.09638 5.09872 5.12185 5.17529 5.35002 5.36911 5.37472 5.41224 5.42409 5.43648 5.45239 5.46007 5.46309 5.48503 5.49419 5.51470 5.53062 5.57478 5.63554 5.63833 5.64583 5.65639 5.66203 5.66841 5.67155 5.69301 5.71430 5.73215 5.75326 5.76016 5.77246 5.77497 5.77846 5.80182 49.86363 49.87673 49.88410 49.90426 49.90934 49.91247 49.91660 49.92128 49.93022 49.93360 49.93778 49.95169 49.97558 49.98085 49.99190 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 46 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 H -0.783407 0.347532 0.343896 -0.754671 0.395458 -0.756578 0.365482 0.388842 0.385497 -0.762738 0.418384 -0.717373 0.395818 -0.691716 0.325057 0.356516 -0.698610 0.478459 0.509012 -0.757909 0.366733 0.408835 -0.743026 0.401697 0.534384 -0.794786 0.451207 0.403273 -0.809055 0.409594 0.400110 -0.734649 0.389831 0.340777 -0.742219 0.431279 0.337098 -0.875743 0.434046 0.445632 -0.726318 0.348756 0.393958 0.381216 0.379204 0.381214 1.00000 -0.9138 5.6948 0.9314 5.8424 -66.5991 -48.7950 -90.8953 -9.1534 10.7172 -8.8768 2.1640 19.9682 -22.1321 -9.1534 10.7172 -8.8768 -151.9342 119.3567 8.5710 13.6327 -100.8582 -13.1703 41.6273 63.4597 51.5801 29.6813 -2308.1303 -1885.3349 -1007.5864 -49.8725 -30.5759 -138.4383 -179.7139 188.5707 -9.4033 -723.2594 -740.5373 -418.5401 46.7116 -19.2346 -26.9920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF82 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6725509 RMSD=1.574e-09 Dipole=-1.3674323,-1.844265,-0.110763 Quadrupole=-13.6875756,11.7930655,1.8945101,12.0100419,-7.9324478,-5.2968691 PG=C01 [X(H31O15)] 0 -2.2427633935 1.8045876839 0.5466463072 0 -1.0182550128 3.4857659933 3.241101058 0 -3.2219759246 -3.0948801373 -0.7135545045 0 0.9915271892 -2.3989562119 -2.3638753137 0 0.7161232137 -2.8625777099 -1.5417052147 0 -1.4207706323 -1.0847419714 -2.7130511616 0 -1.9783506505 -0.9661905266 -3.4915597983 0 0.1820655779 -1.9193766128 -2.642095073 0 -1.9553698451 -1.577637903 -2.0508928038 0 -0.7598450441 2.6970825134 2.7484805105 0 -1.0083877477 1.9286996913 3.3120849981 0 -2.5103885866 -2.4557527981 -0.5819996924 0 -1.7004983329 -2.9833537346 -0.3996143939 0 -1.515987996 0.4081122881 4.1054141493 0 -2.2331138301 0.578427986 4.7289930912 0 0.1308933335 -4.4397430673 0.2018903894 0 2.7583429802 -0.7530917932 -1.591088282 0 2.3982922293 -0.4411374422 -0.6907674595 0 2.8342241917 0.0742245399 -2.1835077708 0 1.6527375407 2.6392376609 1.3346291611 0 1.4925688389 2.948388988 0.4227785225 0 0.7987274671 2.7221547739 1.8060760717 0 -0.0204089575 -3.5187984626 -0.0448381945 0 0.1385314551 -2.9833562184 0.765252141 0 2.0419968498 -1.402904189 -1.9657895738 0 -0.3136887647 0.9380469205 -1.2057178404 0 -0.6901177627 0.262720563 -1.8098338872 0 0.3266488313 0.4720760889 -0.6324613881 0 -2.3936760736 -0.727980471 1.6292187028 0 -2.5661260955 -1.3543120205 0.896127504 0 -2.3888546532 0.1670914634 1.2149896257 0 1.3541406028 3.0520471335 -1.4861587157 0 0.6367997096 2.3779750594 -1.5160530352 0 0.9925700467 3.8461531665 -1.8991097356 0 2.9541365139 1.3961585505 -3.0043338425 0 2.4646477189 2.0878528328 -2.50187836 0 3.8741197105 1.689559514 -3.0293879522 0 1.7013488663 0.0230185292 0.597298729 0 1.7195220184 0.9386379108 0.9665701401 0 1.1934207588 -0.5640928127 1.2008926259 0 0.1497502181 -1.7016776059 1.997879419 0 0.2974000654 -1.8850759416 2.93420966 0 -1.5562444214 1.5559926787 -0.1110333664 0 -0.7565655324 -1.3156049337 1.9333214907 0 -1.7483903069 2.2281228515 1.277034228 0 -1.9244663433 -0.1011174718 3.3829461642 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2428,1.8046,.5466;-1.0183,3.4858,3.2411;-3.222,-3.0949,-.7136;.9915,-2.399,-2.3639;.7161,-2.8626,-1.5417;-1.4208,-1.0847,-2.7131;-1.9784,-.9662,-3.4916;.1821,-1.9194,-2.6421;-1.9554,-1.5776,-2.0509;-.7598,2.6971,2.7485;-1.0084,1.9287,3.3121;-2.5104,-2.4558,-.582;-1.7005,-2.9834,-.3996;-1.516,.4081,4.1054;-2.2331,.5784,4.729;.1309,-4.4397,.2019;2.7583,-.7531,-1.5911;2.3983,-.4411,-.6908;2.8342,.0742,-2.1835;1.6527,2.6392,1.3346;1.4926,2.9484,.4228;.7987,2.7222,1.8061;-.0204,-3.5188,-.0448;.1385,-2.9834,.7653;2.042,-1.4029,-1.9658;-.3137,.938,-1.2057;-.6901,.2627,-1.8098;.3266,.4721,-.6325;-2.3937,-.728,1.6292;-2.5661,-1.3543,.8961;-2.3889,.1671,1.215;1.3541,3.052,-1.4862;.6368,2.378,-1.5161;.9926,3.8462,-1.8991;2.9541,1.3962,-3.0043;2.4646,2.0879,-2.5019;3.8741,1.6896,-3.0294;1.7013,.023,.5973;1.7195,.9386,.9666;1.1934,-.5641,1.2009;.1497,-1.7017,1.9979;.2974,-1.8851,2.9342;-1.5562,1.556,-.111;-.7566,-1.3156,1.9333;-1.7484,2.2281,1.277;-1.9245,-.1011,3.3829; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF82/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 14H2OH3O CONF82 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 516 A 516 788 531 75 75 1482.7979540082 46 46 46 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) -0.0509074930 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.403802 0.000000 5.152839 7.987527 0.000000 6.049922 8.371675 4.578371 0.000000 5.907508 8.135402 4.030933 0.983237 0.000000 4.432779 7.516880 3.359015 2.769163 3.016466 0.000000 4.904512 8.128371 3.714194 3.484920 3.828630 0.964897 0.000000 5.469532 8.078882 4.085165 0.981138 1.544572 1.808517 2.509492 0.000000 4.274255 7.383864 2.386376 3.075179 3.007859 0.983461 1.565221 2.243866 0.000000 2.800655 0.965128 7.182939 7.427860 7.175932 6.675878 7.337740 7.159413 6.537316 0.000000 3.030963 1.558715 6.807503 7.412475 7.034881 6.749308 7.457265 7.188681 6.477091 0.984802 0.000000 4.415424 7.221095 0.965478 3.929595 3.390711 2.758318 3.311707 3.432346 1.799105 6.380299 6.053373 0.000000 4.910585 7.454514 1.557527 3.383318 2.675634 3.005822 3.702199 3.115255 2.183510 6.562217 6.195482 0.983641 0.000000 3.891423 3.235232 6.197081 7.484582 6.897078 6.980627 7.734113 7.336857 6.483547 2.766298 1.788635 5.582330 5.641929 0.000000 4.358393 3.484583 6.640208 8.340978 7.736936 7.668772 8.368288 8.148930 7.119875 3.252945 2.308856 6.122890 6.266784 0.965468 0.000000 6.689153 8.565690 3.726718 3.389492 2.422823 4.707502 5.491453 3.800410 4.197520 7.629732 7.178324 3.395154 2.415962 6.438278 7.159974 0.000000 6.010216 7.455244 6.482149 2.535292 2.936500 4.339791 5.108177 3.016959 4.807326 6.566065 6.739538 5.628219 5.125909 7.215846 8.162782 4.869257 0.000000 5.302252 6.523263 6.215327 2.934507 3.068739 4.369107 5.222559 3.302201 4.700633 5.625894 5.765798 5.307132 4.831948 6.248694 7.201614 4.682604 1.018592 0.000000 6.018613 7.477071 6.991534 3.089448 3.677373 4.441689 5.094540 3.349432 5.068180 6.642381 6.957463 6.126214 5.752805 7.654173 8.585733 5.777026 1.020378 1.638264 0.000000 4.061094 3.389019 7.799871 6.284865 6.278576 6.300650 7.033919 6.225606 6.500941 2.796941 3.390691 6.853029 6.772394 4.764031 5.555941 7.328784 4.614118 3.761222 4.511373 0.000000 3.908495 3.812604 7.748502 6.050668 6.182993 5.881082 6.534008 5.899662 6.204212 3.247370 3.955078 6.799853 6.786573 5.391310 6.167731 7.515813 4.399864 3.680925 4.105312 0.976064 0.000000 3.417420 2.437996 7.506830 6.606924 6.511812 6.311984 7.027162 6.458352 6.399178 1.821511 2.482599 6.592714 6.607876 3.999957 4.725576 7.369681 5.240053 4.335810 5.203034 0.979015 1.564004 0.000000 5.798892 7.801091 3.298017 2.766947 1.792684 3.873629 4.714789 3.056941 3.396533 6.854675 6.474587 2.760182 1.798685 5.906097 6.668792 0.965353 4.214438 3.967283 5.062870 6.528687 6.658249 6.560973 0.000000 5.351893 7.022644 3.673189 3.295537 2.381229 4.258492 5.164358 3.569869 3.780362 6.083392 5.650670 3.018316 2.176912 5.039462 5.832860 1.561569 4.170112 3.699917 5.030978 5.850690 6.093957 5.837125 0.983975 0.000000 5.912657 7.770196 5.669240 1.501359 2.017036 3.556738 4.322255 2.045355 4.002089 6.847229 6.946970 4.873149 4.353963 7.266261 8.186719 4.192081 1.037212 1.636344 1.690247 5.232896 4.994085 5.726151 3.524284 3.685051 0.000000 2.746453 5.173150 4.996485 3.765701 3.951980 2.754879 3.409148 3.236328 3.120594 4.350741 4.677023 4.090525 4.236794 5.471241 6.247745 5.576705 3.527866 3.085800 3.407582 3.635140 3.155320 3.673066 4.614881 4.412100 3.406907 0.000000 3.215752 6.000637 4.345758 3.196782 3.437571 1.779132 2.449075 2.492972 2.246306 5.168095 5.395446 3.494433 3.680569 5.974392 6.725828 5.180179 3.601612 3.359465 3.549105 4.585243 4.118433 4.619554 4.226536 4.225487 3.203604 0.981183 0.000000 3.125342 5.088770 5.032146 3.417994 3.478265 3.131455 3.944119 3.127072 3.379480 4.190691 4.411748 4.077194 4.012921 5.083981 5.942128 4.986024 2.886718 2.264744 2.975225 3.213183 2.933433 3.351444 4.048806 3.732158 2.869797 0.977642 1.569666 0.000000 2.758376 4.716525 3.431746 5.495140 4.927689 4.464206 5.143113 5.128157 3.802269 3.956413 3.436424 2.808613 3.111811 2.862270 3.367653 4.710403 6.075715 5.331752 6.520073 5.272419 5.483985 4.703844 4.027844 3.499319 5.749330 3.890869 3.963670 3.735706 0.000000 3.194581 5.596531 2.459836 4.937185 4.357873 3.796140 4.443863 4.515626 3.017918 4.807043 4.363664 1.844218 2.254337 3.808996 4.305489 4.156412 5.907426 5.291273 6.378766 5.825765 5.933827 5.363565 3.471469 3.160077 5.424733 3.840070 3.668301 3.747055 0.979517 0.000000 1.774660 4.122775 3.879927 5.551563 5.139956 4.234829 4.858441 5.083314 3.727999 3.377295 3.067044 3.181706 3.606395 3.028951 3.541422 5.347749 5.934177 5.188316 6.232091 4.739229 4.840316 4.127761 4.558781 4.063898 5.675798 3.280322 3.470506 3.298492 0.986287 1.564534 0.000000 4.315805 5.306916 7.702108 5.533111 5.949196 5.130148 5.592259 5.236889 5.718896 4.746273 5.465034 6.788811 6.851092 6.818630 7.590474 7.776424 4.057324 3.731654 3.397701 2.866429 1.916755 3.355015 6.866062 6.555353 4.533187 2.707268 3.473341 2.905304 6.167683 6.360800 5.443270 0.000000 3.588229 5.157220 6.744353 4.864536 5.241216 4.202001 4.682423 4.465645 4.759440 4.498743 5.120489 5.843131 5.954263 6.333699 7.104602 7.049011 3.782877 3.425105 3.252912 3.037561 2.194717 3.343833 6.112964 5.847777 4.058558 1.753034 2.514223 2.123530 5.359429 5.477893 4.636937 0.984807 0.000000 4.540605 5.531280 8.206454 6.262380 6.723930 5.549814 5.875451 5.869436 6.175022 5.098178 5.902289 7.329360 7.492881 7.359843 8.063176 8.591436 4.936181 4.670868 4.207139 3.514190 2.539123 3.876770 7.662047 7.380407 5.353349 3.262543 3.959848 3.665003 6.696153 6.893657 5.887881 0.965332 1.558477 0.000000 6.307459 7.691021 7.972544 4.320291 5.028401 5.037810 5.490675 4.336861 5.818571 6.970003 7.475450 7.110975 6.901472 8.456167 9.347759 7.232449 2.579704 3.006195 1.560655 4.697391 4.036174 5.435448 6.462456 6.427874 3.121750 3.758134 3.999013 3.658333 7.387887 7.297396 6.918154 2.758045 2.923866 3.327422 0.000000 5.615466 6.860509 7.899146 4.724467 5.337231 5.020600 5.481504 4.613863 5.759841 6.191509 6.774177 7.005803 6.890943 7.894511 8.754018 7.440852 2.997793 3.111321 2.071870 3.960052 3.199856 4.662199 6.606595 6.465456 3.556882 3.274330 3.709795 3.267490 6.971240 6.978798 6.407879 1.787340 2.096915 2.371068 0.985140 0.000000 7.086432 8.153571 8.866145 5.046604 5.736558 5.986041 6.443448 5.177420 6.753886 7.474791 8.006894 7.995953 7.734869 9.033314 9.936065 7.875357 3.046344 3.491000 2.099096 4.988093 4.378800 5.822886 7.155549 7.084494 3.748499 4.629069 4.935124 4.451075 8.175107 8.133363 7.717350 3.253955 3.639277 3.772500 0.965961 1.556764 0.000000 4.328115 5.135811 5.973170 3.890805 3.724604 4.683287 5.589051 4.071215 4.790262 4.223231 4.283031 5.027304 4.648083 4.775608 5.732310 4.747517 2.551200 1.536322 3.003151 2.718570 2.937999 3.092120 3.990145 3.392476 2.952748 2.854562 3.401596 1.898358 4.289299 4.494183 4.139090 3.692745 3.338464 4.620691 4.052992 3.801456 4.544353 0.000000 4.077488 4.376845 6.596248 4.770889 4.663421 5.243579 6.097340 4.853296 5.379736 3.523435 3.731374 5.640222 5.380057 4.538978 5.468904 5.659987 3.237702 2.260813 3.451487 1.741254 2.094353 2.175676 4.890710 4.233450 3.766370 2.975362 3.737867 2.171331 4.487217 4.861004 4.187571 3.258202 3.067148 4.146592 4.183501 3.729081 4.601506 0.987446 0.000000 4.224458 5.045326 5.437437 4.014356 3.610082 4.735402 5.678109 4.198594 4.638563 4.104332 3.939430 4.524963 4.097464 4.089294 5.049157 4.140970 3.206222 2.246155 3.814951 3.238855 3.610053 3.364737 3.428631 2.674960 3.384016 3.212410 3.646342 2.277307 3.616295 3.853767 3.656163 4.508053 4.043190 5.394500 4.962523 4.728567 5.491846 0.983370 1.609313 0.000000 4.485989 5.460715 4.545484 4.496631 3.767907 5.004000 5.933270 4.645191 4.565027 4.554103 4.030888 3.781632 3.288478 3.415787 4.282044 3.274589 4.537098 3.724745 5.276763 4.641381 5.089914 4.475294 2.739266 1.778256 4.402333 4.176836 4.366110 3.416898 2.748275 2.951356 3.248035 6.015561 5.406339 6.831932 6.517922 6.321955 7.116518 2.709919 3.240224 1.737393 0.000000 5.076072 5.538147 5.211124 5.368015 4.600506 5.956862 6.878510 5.577603 5.479118 4.706213 4.048797 4.535755 4.038836 3.149414 3.961515 3.744278 5.274083 4.431610 6.038656 4.986483 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5.870967 6.494092 6.319363 5.196459 5.744215 6.023951 5.059818 1.833657 2.186021 5.096601 5.474754 3.371377 3.856484 7.010569 6.117550 5.309630 6.133106 3.426369 3.428170 2.647973 6.144947 5.566139 6.169870 3.144316 3.809396 3.321997 3.046141 3.694269 2.159142 4.235538 3.675993 4.496529 6.413738 5.661232 7.102671 4.150328 3.712893 4.056663 4.423334 4.883635 1.554159 3.737972 0.000000 3.431854 3.702306 5.237124 6.841713 6.233022 6.195354 6.928931 6.636615 5.630957 3.096581 2.228089 4.648484 4.760800 0.973719 1.539119 5.759105 6.862565 5.949538 7.325387 4.949903 5.453275 4.227667 5.201508 4.406312 6.785017 4.972957 5.349856 4.638919 1.920592 2.857707 2.233300 6.663324 6.058562 7.210420 8.175570 7.660749 8.828825 4.574033 4.494287 3.833657 2.963541 2.884539 3.884520 2.222697 3.145032 0.000000 H31O15(1+) 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9019,-.7756,2.0807;-3.7547,-3.0563,.3628;-.6472,4.1983,1.5933;2.857,2.0228,-.3938;2.0919,2.4774,-.8117;1.6819,1.833,2.1065;2.021,2.0243,2.9894;2.5918,1.9393,.5471;.918,2.4341,1.9573;-3.0906,-2.3959,.13;-3.5806,-1.6501,-.2865;-.475,3.3171,1.2384;-.1223,3.4532,.3303;-4.2894,-.1371,-.9251;-5.2147,-.0623,-.66;.5557,3.9826,-1.9273;2.903,-.2614,-1.493;1.9141,-.4859,-1.5891;3.3173,-.9884,-.9091;-.6251,-3.1816,-.9315;.0076,-3.3114,-.1997;-1.4827,-2.9575,-.5159;.5471,3.229,-1.324;-.1248,2.6004,-1.6726;2.9331,.6547,-1.0074;.7098,-.5981,1.2497;1.1151,.226,1.5953;.637,-.4869,.2812;-2.5158,1.4869,.6271;-1.902,2.1963,.909;-2.298,.7098,1.1942;1.5157,-3.1679,.9747;1.2605,-2.2623,1.2654;1.5536,-3.7054,1.7756;3.8733,-2.1616,-.043;3.0931,-2.6415,.3196;4.3373,-2.7973,-.603;.4007,-.75,-1.584;-.0327,-1.6258,-1.442;-.2864,-.0683,-1.758;-1.3376,1.312,-1.8496;-2.0157,1.3301,-2.5366;-.9527,-.7636,1.8266;-1.819,1.3323,-.988;-2.3136,-1.4301,1.4812;-3.8264,.56,-.4273; 0.3059641 0.2697543 0.1935567 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= 516 RedAO= T EigKep= 1.16D-04 NBF= 516 NBsUse= 516 1.00D-06 EigRej= -1.00D+00 NBFU= 516 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 525 525 525 525 525 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.67255093473 -1147.67255093 1 1.143713833986e+03 -5.658577556597e+03 1.884428272426e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324046064 LenY= 11323763572 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. PT14616.500S Tue Nov 5 19:58:03 2024 -19.17260 -19.13778 -19.13611 -19.13594 -19.13556 -19.13541 -19.13290 -19.13278 -19.13145 -19.12884 -19.12469 -19.12445 -19.11965 -19.11820 -19.11128 -1.07777 -1.03695 -1.03119 -1.02975 -1.02687 -1.02434 -1.02069 -1.01839 -1.01493 -1.01191 -1.01096 -1.00817 -1.00255 -0.99608 -0.99104 -0.57703 -0.57108 -0.55821 -0.55510 -0.54957 -0.54773 -0.54518 -0.54049 -0.53971 -0.53910 -0.53720 -0.53321 -0.53255 -0.52561 -0.52329 -0.52071 -0.45025 -0.44482 -0.43895 -0.43247 -0.42401 -0.41990 -0.41014 -0.40563 -0.40205 -0.39831 -0.39575 -0.38758 -0.38288 -0.38200 -0.37252 -0.34190 -0.33893 -0.33654 -0.33380 -0.33313 -0.33262 -0.33169 -0.33000 -0.32802 -0.32701 -0.32502 -0.32346 -0.31929 -0.31378 -0.00401 0.02327 0.02463 0.04080 0.05562 0.05828 0.06301 0.07126 0.07659 0.08678 0.09523 0.10161 0.10653 0.11225 0.11542 0.11726 0.12135 0.12577 0.13074 0.13257 0.14596 0.15008 0.15184 0.15505 0.15941 0.16259 0.16730 0.17162 0.17377 0.17707 0.18441 0.18645 0.19242 0.19365 0.19674 0.20395 0.20561 0.20895 0.21521 0.21768 0.22078 0.22609 0.22830 0.23257 0.23583 0.24120 0.24519 0.24783 0.25105 0.25353 0.25882 0.26020 0.26672 0.26965 0.27129 0.27355 0.27791 0.27874 0.28175 0.28487 0.28581 0.29292 0.29391 0.29788 0.30027 0.30301 0.30476 0.30926 0.31709 0.32235 0.32587 0.33337 0.34148 0.34857 0.36662 0.37252 0.39544 0.40521 0.42002 0.43216 0.44013 0.44403 0.45124 0.45782 0.46469 0.47012 0.47820 0.48901 0.50002 0.50588 0.51840 0.52210 0.52706 0.52955 0.54090 0.54470 0.55159 0.55647 0.56006 0.57154 0.57373 0.58086 0.58515 0.59202 0.59669 0.60388 0.61058 0.61572 0.62618 0.63157 0.63882 0.65060 0.65914 0.66366 0.66861 0.67729 0.68576 0.69629 0.70405 0.70630 0.72288 0.75795 0.91557 0.93696 0.94423 0.95101 0.95382 0.96807 0.97526 0.97818 0.99213 0.99586 0.99822 1.00450 1.01257 1.01755 1.02642 1.03544 1.03926 1.04346 1.05169 1.05502 1.06230 1.06381 1.06925 1.07625 1.08024 1.08582 1.08838 1.09514 1.09982 1.10351 1.10716 1.11192 1.11908 1.12586 1.13026 1.13504 1.14163 1.14324 1.15501 1.15759 1.17669 1.18092 1.19117 1.20371 1.21243 1.22207 1.23004 1.25294 1.26713 1.27611 1.28253 1.29321 1.29940 1.30696 1.31169 1.31316 1.32642 1.32904 1.33532 1.34535 1.35168 1.35368 1.35868 1.37921 1.38061 1.38434 1.38853 1.40420 1.40480 1.41768 1.42448 1.42686 1.43662 1.44782 1.45223 1.45509 1.46586 1.46812 1.47676 1.49278 1.49720 1.51003 1.52288 1.52925 1.54281 1.54701 1.56437 1.57014 1.57944 1.58997 1.59251 1.60290 1.60673 1.62033 1.62811 1.62926 1.63303 1.63934 1.65939 1.67136 1.67368 1.68817 1.69751 1.71516 1.72326 1.72939 1.73984 1.75694 1.76117 1.76567 1.78491 1.79142 1.80256 1.81406 1.82029 1.83352 1.83990 1.86203 1.86935 1.92018 1.94993 2.00813 2.02595 2.02823 2.03150 2.04048 2.04345 2.05714 2.05979 2.17550 2.18127 2.22002 2.23002 2.24701 2.25822 2.27657 2.27773 2.29433 2.30684 2.31450 2.32332 2.34136 2.35000 2.37003 2.37343 2.39206 2.40177 2.42433 2.43091 2.45013 2.46652 2.47544 2.50842 2.55952 2.56996 2.57212 2.58116 2.58543 2.59162 2.60603 2.62781 2.67578 2.68286 2.69278 2.70223 2.70853 2.71581 2.72126 2.72731 2.74138 2.74958 2.76311 2.77006 2.78031 2.80188 2.81616 2.83535 2.84746 2.86131 2.87652 2.88702 2.91403 2.92199 2.94796 3.06739 3.07178 3.07708 3.08316 3.08630 3.08862 3.09139 3.09946 3.10745 3.11800 3.12104 3.12553 3.13622 3.13695 3.13894 3.14682 3.14930 3.15471 3.15790 3.16570 3.16932 3.17791 3.18088 3.19496 3.20033 3.21063 3.21620 3.22392 3.25306 3.28473 3.29235 3.30222 3.30293 3.31062 3.31292 3.31742 3.32192 3.33007 3.33261 3.34260 3.35068 3.36012 3.36514 3.39126 3.54623 3.68414 3.69890 3.70360 3.70890 3.71270 3.72118 3.72238 3.73289 3.73934 3.75845 3.76260 3.76427 3.77503 3.82002 3.86333 3.90132 3.90747 3.91253 3.91911 3.92119 3.92464 3.92954 3.93717 3.94108 3.95146 3.95564 3.96729 3.97758 4.01504 4.01887 4.96836 4.98818 5.00360 5.02738 5.03299 5.04074 5.04604 5.05083 5.06081 5.06928 5.08011 5.09638 5.09872 5.12185 5.17529 5.35002 5.36911 5.37472 5.41224 5.42409 5.43648 5.45239 5.46007 5.46309 5.48503 5.49419 5.51470 5.53062 5.57478 5.63554 5.63833 5.64583 5.65639 5.66203 5.66841 5.67155 5.69301 5.71430 5.73215 5.75326 5.76016 5.77246 5.77497 5.77846 5.80182 49.86363 49.87673 49.88410 49.90426 49.90934 49.91247 49.91660 49.92128 49.93022 49.93360 49.93778 49.95169 49.97558 49.98085 49.99190 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 46 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 H -0.783407 0.347532 0.343896 -0.754671 0.395458 -0.756578 0.365482 0.388842 0.385497 -0.762738 0.418384 -0.717373 0.395818 -0.691716 0.325057 0.356516 -0.698610 0.478459 0.509012 -0.757909 0.366733 0.408835 -0.743026 0.401697 0.534384 -0.794786 0.451207 0.403273 -0.809055 0.409594 0.400110 -0.734649 0.389831 0.340777 -0.742219 0.431279 0.337098 -0.875743 0.434046 0.445632 -0.726318 0.348756 0.393958 0.381216 0.379204 0.381214 1.00000 -0.9138 5.6948 0.9314 5.8424 -66.5991 -48.7950 -90.8953 -9.1534 10.7172 -8.8768 2.1640 19.9682 -22.1321 -9.1534 10.7172 -8.8768 -151.9342 119.3567 8.5710 13.6327 -100.8582 -13.1703 41.6273 63.4597 51.5801 29.6813 -2308.1303 -1885.3349 -1007.5864 -49.8725 -30.5759 -138.4383 -179.7139 188.5707 -9.4033 -723.2594 -740.5373 -418.5401 46.7116 -19.2346 -26.9920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Wavefunction 14H2OH3O CONF82 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.6725509 RMSD=1.574e-09 Dipole=-1.3674323,-1.844265,-0.110763 Quadrupole=-13.6875756,11.7930655,1.8945101,12.0100419,-7.9324478,-5.2968691 PG=C01 [X(H31O15)] 0 -2.2427633935 1.8045876839 0.5466463072 0 -1.0182550128 3.4857659933 3.241101058 0 -3.2219759246 -3.0948801373 -0.7135545045 0 0.9915271892 -2.3989562119 -2.3638753137 0 0.7161232137 -2.8625777099 -1.5417052147 0 -1.4207706323 -1.0847419714 -2.7130511616 0 -1.9783506505 -0.9661905266 -3.4915597983 0 0.1820655779 -1.9193766128 -2.642095073 0 -1.9553698451 -1.577637903 -2.0508928038 0 -0.7598450441 2.6970825134 2.7484805105 0 -1.0083877477 1.9286996913 3.3120849981 0 -2.5103885866 -2.4557527981 -0.5819996924 0 -1.7004983329 -2.9833537346 -0.3996143939 0 -1.515987996 0.4081122881 4.1054141493 0 -2.2331138301 0.578427986 4.7289930912 0 0.1308933335 -4.4397430673 0.2018903894 0 2.7583429802 -0.7530917932 -1.591088282 0 2.3982922293 -0.4411374422 -0.6907674595 0 2.8342241917 0.0742245399 -2.1835077708 0 1.6527375407 2.6392376609 1.3346291611 0 1.4925688389 2.948388988 0.4227785225 0 0.7987274671 2.7221547739 1.8060760717 0 -0.0204089575 -3.5187984626 -0.0448381945 0 0.1385314551 -2.9833562184 0.765252141 0 2.0419968498 -1.402904189 -1.9657895738 0 -0.3136887647 0.9380469205 -1.2057178404 0 -0.6901177627 0.262720563 -1.8098338872 0 0.3266488313 0.4720760889 -0.6324613881 0 -2.3936760736 -0.727980471 1.6292187028 0 -2.5661260955 -1.3543120205 0.896127504 0 -2.3888546532 0.1670914634 1.2149896257 0 1.3541406028 3.0520471335 -1.4861587157 0 0.6367997096 2.3779750594 -1.5160530352 0 0.9925700467 3.8461531665 -1.8991097356 0 2.9541365139 1.3961585505 -3.0043338425 0 2.4646477189 2.0878528328 -2.50187836 0 3.8741197105 1.689559514 -3.0293879522 0 1.7013488663 0.0230185292 0.597298729 0 1.7195220184 0.9386379108 0.9665701401 0 1.1934207588 -0.5640928127 1.2008926259 0 0.1497502181 -1.7016776059 1.997879419 0 0.2974000654 -1.8850759416 2.93420966 0 -1.5562444214 1.5559926787 -0.1110333664 0 -0.7565655324 -1.3156049337 1.9333214907 0 -1.7483903069 2.2281228515 1.277034228 0 -1.9244663433 -0.1011174718 3.3829461642 Gaussian 16 5-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(H31O15)] 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 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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2428,1.8046,.5466;-1.0183,3.4858,3.2411;-3.222,-3.0949,-.7136;.9915,-2.399,-2.3639;.7161,-2.8626,-1.5417;-1.4208,-1.0847,-2.7131;-1.9784,-.9662,-3.4916;.1821,-1.9194,-2.6421;-1.9554,-1.5776,-2.0509;-.7598,2.6971,2.7485;-1.0084,1.9287,3.3121;-2.5104,-2.4558,-.582;-1.7005,-2.9834,-.3996;-1.516,.4081,4.1054;-2.2331,.5784,4.729;.1309,-4.4397,.2019;2.7583,-.7531,-1.5911;2.3983,-.4411,-.6908;2.8342,.0742,-2.1835;1.6527,2.6392,1.3346;1.4926,2.9484,.4228;.7987,2.7222,1.8061;-.0204,-3.5188,-.0448;.1385,-2.9834,.7653;2.042,-1.4029,-1.9658;-.3137,.938,-1.2057;-.6901,.2627,-1.8098;.3266,.4721,-.6325;-2.3937,-.728,1.6292;-2.5661,-1.3543,.8961;-2.3889,.1671,1.215;1.3541,3.052,-1.4862;.6368,2.378,-1.5161;.9926,3.8462,-1.8991;2.9541,1.3962,-3.0043;2.4646,2.0879,-2.5019;3.8741,1.6896,-3.0294;1.7013,.023,.5973;1.7195,.9386,.9666;1.1934,-.5641,1.2009;.1497,-1.7017,1.9979;.2974,-1.8851,2.9342;-1.5562,1.556,-.111;-.7566,-1.3156,1.9333;-1.7484,2.2281,1.277;-1.9245,-.1011,3.3829; oldchk=/home/lamsabhi/diver/BF3-H2O/14H2OH3O/water/CONF82/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 14H2OH3O CONF82 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 46 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 954 A 864 A 864 1211 954 75 75 1482.7979540082 46 46 46 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) -0.0509074930 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.403802 0.000000 5.152839 7.987527 0.000000 6.049922 8.371675 4.578371 0.000000 5.907508 8.135402 4.030933 0.983237 0.000000 4.432779 7.516880 3.359015 2.769163 3.016466 0.000000 4.904512 8.128371 3.714194 3.484920 3.828630 0.964897 0.000000 5.469532 8.078882 4.085165 0.981138 1.544572 1.808517 2.509492 0.000000 4.274255 7.383864 2.386376 3.075179 3.007859 0.983461 1.565221 2.243866 0.000000 2.800655 0.965128 7.182939 7.427860 7.175932 6.675878 7.337740 7.159413 6.537316 0.000000 3.030963 1.558715 6.807503 7.412475 7.034881 6.749308 7.457265 7.188681 6.477091 0.984802 0.000000 4.415424 7.221095 0.965478 3.929595 3.390711 2.758318 3.311707 3.432346 1.799105 6.380299 6.053373 0.000000 4.910585 7.454514 1.557527 3.383318 2.675634 3.005822 3.702199 3.115255 2.183510 6.562217 6.195482 0.983641 0.000000 3.891423 3.235232 6.197081 7.484582 6.897078 6.980627 7.734113 7.336857 6.483547 2.766298 1.788635 5.582330 5.641929 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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;46/rA:46nO0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0O0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9019,-.7756,2.0807;-3.7547,-3.0563,.3628;-.6472,4.1983,1.5933;2.857,2.0228,-.3938;2.0919,2.4774,-.8117;1.6819,1.833,2.1065;2.021,2.0243,2.9894;2.5918,1.9393,.5471;.918,2.4341,1.9573;-3.0906,-2.3959,.13;-3.5806,-1.6501,-.2865;-.475,3.3171,1.2384;-.1223,3.4532,.3303;-4.2894,-.1371,-.9251;-5.2147,-.0623,-.66;.5557,3.9826,-1.9273;2.903,-.2614,-1.493;1.9141,-.4859,-1.5891;3.3173,-.9884,-.9091;-.6251,-3.1816,-.9315;.0076,-3.3114,-.1997;-1.4827,-2.9575,-.5159;.5471,3.229,-1.324;-.1248,2.6004,-1.6726;2.9331,.6547,-1.0074;.7098,-.5981,1.2497;1.1151,.226,1.5953;.637,-.4869,.2812;-2.5158,1.4869,.6271;-1.902,2.1963,.909;-2.298,.7098,1.1942;1.5157,-3.1679,.9747;1.2605,-2.2623,1.2654;1.5536,-3.7054,1.7756;3.8733,-2.1616,-.043;3.0931,-2.6415,.3196;4.3373,-2.7973,-.603;.4007,-.75,-1.584;-.0327,-1.6258,-1.442;-.2864,-.0683,-1.758;-1.3376,1.312,-1.8496;-2.0157,1.3301,-2.5366;-.9527,-.7636,1.8266;-1.819,1.3323,-.988;-2.3136,-1.4301,1.4812;-3.8264,.56,-.4273; 0.3059641 0.2697543 0.1935567 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= 864 RedAO= T EigKep= 6.60D-05 NBF= 864 NBsUse= 864 1.00D-06 EigRej= -1.00D+00 NBFU= 864 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= 939 939 939 939 939 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1147.68470848079 -1147.71264792633 -0.027939445532 -1147.71274843943 -0.000100513102 -1147.71276639313 -0.000017953702 -1147.71277572502 -0.000009331894 -1147.71277580566 -0.000000080632 -1147.71277583640 -0.000000030749 -1147.71277583654 -0.000000000141 -1147.71277583670 -0.000000000160 -1147.71277584 9 1.143611493249e+03 -5.658831816413e+03 1.884744648077e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322783408 LenY= 11321872338 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. PT4515.800S Tue Nov 5 20:07:30 2024 -19.17226 -19.13758 -19.13596 -19.13568 -19.13533 -19.13524 -19.13266 -19.13255 -19.13113 -19.12890 -19.12447 -19.12417 -19.11940 -19.11816 -19.11121 -1.07690 -1.03616 -1.03027 -1.02894 -1.02598 -1.02345 -1.01988 -1.01751 -1.01398 -1.01095 -1.01008 -1.00727 -1.00162 -0.99515 -0.98996 -0.57602 -0.57023 -0.55726 -0.55412 -0.54862 -0.54670 -0.54418 -0.53951 -0.53876 -0.53809 -0.53633 -0.53233 -0.53161 -0.52459 -0.52222 -0.51961 -0.45021 -0.44475 -0.43893 -0.43255 -0.42403 -0.41991 -0.41030 -0.40571 -0.40218 -0.39841 -0.39583 -0.38776 -0.38288 -0.38215 -0.37266 -0.34223 -0.33921 -0.33680 -0.33406 -0.33336 -0.33286 -0.33194 -0.33020 -0.32824 -0.32725 -0.32518 -0.32365 -0.31958 -0.31402 -0.00503 0.02172 0.02327 0.03895 0.05405 0.05669 0.06123 0.06949 0.07531 0.08506 0.09411 0.10043 0.10515 0.11116 0.11434 0.11597 0.11939 0.12465 0.12919 0.13130 0.14480 0.14804 0.15010 0.15306 0.15780 0.16033 0.16530 0.16889 0.17165 0.17506 0.18209 0.18422 0.18791 0.19034 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1.57851 1.58639 1.59456 1.60797 1.61468 1.62325 1.63246 1.64175 1.64309 1.65380 1.66137 1.66936 1.67644 1.69007 1.70050 1.70458 1.71282 1.73193 1.74079 1.74741 1.75617 1.76722 1.77413 1.78931 1.79139 1.82073 1.82477 1.86017 1.88210 1.88777 1.89827 1.90394 1.91919 1.94294 1.94682 1.95401 1.97753 1.99569 2.01543 2.06260 2.06876 2.08095 2.09865 2.10956 2.12864 2.13399 2.15200 2.17038 2.18342 2.19575 2.22729 2.23627 2.24701 2.25723 2.27880 2.28870 2.29724 2.32372 2.32741 2.33878 2.35804 2.36206 2.39449 2.40742 2.42312 2.45751 2.71609 2.73594 2.74438 2.74621 2.75904 2.76443 2.76999 2.77727 2.78080 2.78804 2.80056 2.81095 2.81451 2.82019 2.83886 2.84803 2.86035 2.86941 2.88358 2.90948 2.91108 2.92769 2.94312 2.96395 2.98064 2.99643 3.01383 3.03693 3.04505 3.07208 3.12428 3.13173 3.13760 3.15118 3.16775 3.17702 3.18622 3.18912 3.19879 3.21214 3.21686 3.22951 3.23045 3.24887 3.25287 3.26389 3.27747 3.27953 3.28402 3.29590 3.30400 3.30864 3.31990 3.32425 3.32832 3.34099 3.35191 3.35763 3.36285 3.37252 3.37538 3.38310 3.38987 3.39551 3.39846 3.40533 3.41477 3.41704 3.42187 3.43425 3.43907 3.44235 3.45135 3.45152 3.45861 3.46665 3.47018 3.47532 3.48231 3.48552 3.49266 3.50379 3.50810 3.51222 3.51610 3.52422 3.53289 3.53848 3.54192 3.55229 3.55830 3.55966 3.56767 3.57772 3.58456 3.59182 3.59550 3.59693 3.61049 3.61846 3.63646 3.64219 3.65413 3.67665 3.71858 3.73123 3.73551 3.79423 3.80010 3.83169 3.84220 3.86715 3.87345 3.88556 3.90111 3.93509 3.95076 3.96032 3.98708 4.00659 4.01262 4.02014 4.02161 4.03026 4.03466 4.04724 4.05828 4.06786 4.07043 4.09641 4.10369 4.11015 4.12172 4.13642 4.13857 4.14989 4.16275 4.17827 4.18503 4.18609 4.19211 4.19415 4.20442 4.21095 4.22168 4.22977 4.24924 4.26594 4.26804 4.28671 4.29710 4.29792 4.31930 4.34034 4.36108 4.37168 4.37828 4.38709 4.39545 4.40263 4.40987 4.42220 4.43674 4.45119 4.45469 4.46519 4.49305 4.51034 4.62498 4.63625 4.64051 4.64275 4.64812 4.65830 4.66213 4.67258 4.69479 4.72912 4.73956 4.75839 4.76847 4.78343 4.79675 4.83510 4.84817 4.85435 4.85556 4.87022 4.87371 4.88876 4.89281 4.90608 4.92664 4.92779 4.94144 4.95008 4.96015 4.97252 4.98071 5.03049 5.03639 5.04980 5.05404 5.05930 5.07627 5.09858 5.13342 5.14285 5.14911 5.16282 5.16687 5.17449 5.18258 5.19639 5.20282 5.21225 5.21349 5.23068 5.23091 5.23788 5.24424 5.24941 5.25467 5.26619 5.27027 5.28304 5.28586 5.28927 5.29148 5.30266 5.30686 5.30808 5.31818 5.32785 5.33156 5.33272 5.33812 5.34379 5.35218 5.35854 5.36755 5.37263 5.37866 5.38257 5.39071 5.39564 5.39912 5.40096 5.40687 5.41365 5.41940 5.42767 5.43400 5.44424 5.45410 5.45579 5.45956 5.46490 5.47282 5.48111 5.48561 5.49790 5.50233 5.51592 5.51786 5.53624 5.53899 5.54676 5.55508 5.56531 5.56873 5.57563 5.57790 5.58405 5.58710 5.58793 5.59085 5.59239 5.59308 5.60223 5.60474 5.60918 5.61828 5.63060 5.63592 5.64664 5.65873 5.66180 5.67252 5.68621 5.69431 5.71266 5.72217 5.72827 5.73859 5.74537 5.75097 5.75347 5.76722 5.77239 5.77683 5.78629 5.79549 5.81237 5.81914 5.83017 5.86003 5.87114 5.88092 5.89705 5.91600 5.93205 5.93378 5.96863 5.97276 5.97617 5.99254 6.00109 6.72907 6.78188 6.93550 6.94863 6.95593 6.96491 6.96907 6.97354 6.97803 6.99100 6.99470 6.99686 7.00199 7.00681 7.01044 7.01798 7.02426 7.03818 7.04686 7.05380 7.06336 7.06763 7.07327 7.08726 7.09528 7.11134 7.12104 7.14166 7.16446 7.17646 7.21315 14.36005 14.36786 14.36890 14.37532 14.37668 14.38250 14.38471 14.38544 14.38761 14.39167 14.39268 14.39792 14.40369 14.40685 14.41134 14.41350 14.41804 14.41997 14.42389 14.42903 14.43432 14.43553 14.43983 14.44137 14.44336 14.44934 14.45517 14.45866 14.46398 14.46452 14.46877 14.47653 14.48005 14.48303 14.48527 14.49667 14.49964 14.51333 14.51483 14.51684 14.52588 14.53708 14.54176 14.55954 14.64587 14.66346 14.66931 14.67204 14.67625 14.67799 14.68079 14.68710 14.69485 14.71176 14.71806 14.72055 14.72262 14.74537 14.78662 14.83902 14.90250 15.04474 15.05414 15.05617 15.05636 15.05826 15.06021 15.06175 15.06472 15.07063 15.07496 15.07506 15.08256 15.08773 15.13570 49.99762 49.99855 50.01682 50.02137 50.02683 50.03187 50.04060 50.04814 50.06154 50.06563 50.08278 50.09214 50.10955 50.13058 50.16314 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 46 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 H -0.919057 0.295851 0.301478 -0.897176 0.457415 -0.740911 0.322065 0.416682 0.428885 -0.756737 0.468243 -0.738056 0.454562 -0.697619 0.296310 0.315471 -0.891854 0.574066 0.615545 -0.859447 0.401908 0.453934 -0.762452 0.449743 0.664010 -0.882595 0.462892 0.474746 -0.901464 0.427245 0.461005 -0.779637 0.473805 0.290402 -0.807777 0.494681 0.307053 -0.914699 0.463952 0.449133 -0.783438 0.308512 0.479083 0.504848 0.420074 0.399320 1.00000 -0.6213 5.5660 0.7665 5.6528 -65.3869 -48.7954 -89.6731 -8.8359 10.4273 -8.4113 2.5650 19.1564 -21.7213 -8.8359 10.4273 -8.4113 -143.8341 115.5914 8.3020 14.2809 -98.8702 -13.9526 40.5071 62.0975 49.5110 28.5717 -2288.4960 -1882.0643 -997.9146 -45.9790 -29.8814 -135.1141 -173.7965 183.8977 -8.0001 -721.4844 -730.5648 -417.2409 46.3071 -20.6646 -25.6479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES LAMSABHI 05-Nov-2024 0 Single Point 14H2OH3O CONF82 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1147.7127758 RMSD=3.244e-09 Dipole=-1.2377349,-1.8401433,-0.167148 Quadrupole=-13.2539589,11.1887948,2.0651641,11.6908199,-7.8696032,-4.9835695 PG=C01 [X(H31O15)] 0 -2.2427633935 1.8045876839 0.5466463072 0 -1.0182550128 3.4857659933 3.241101058 0 -3.2219759246 -3.0948801373 -0.7135545045 0 0.9915271892 -2.3989562119 -2.3638753137 0 0.7161232137 -2.8625777099 -1.5417052147 0 -1.4207706323 -1.0847419714 -2.7130511616 0 -1.9783506505 -0.9661905266 -3.4915597983 0 0.1820655779 -1.9193766128 -2.642095073 0 -1.9553698451 -1.577637903 -2.0508928038 0 -0.7598450441 2.6970825134 2.7484805105 0 -1.0083877477 1.9286996913 3.3120849981 0 -2.5103885866 -2.4557527981 -0.5819996924 0 -1.7004983329 -2.9833537346 -0.3996143939 0 -1.515987996 0.4081122881 4.1054141493 0 -2.2331138301 0.578427986 4.7289930912 0 0.1308933335 -4.4397430673 0.2018903894 0 2.7583429802 -0.7530917932 -1.591088282 0 2.3982922293 -0.4411374422 -0.6907674595 0 2.8342241917 0.0742245399 -2.1835077708 0 1.6527375407 2.6392376609 1.3346291611 0 1.4925688389 2.948388988 0.4227785225 0 0.7987274671 2.7221547739 1.8060760717 0 -0.0204089575 -3.5187984626 -0.0448381945 0 0.1385314551 -2.9833562184 0.765252141 0 2.0419968498 -1.402904189 -1.9657895738 0 -0.3136887647 0.9380469205 -1.2057178404 0 -0.6901177627 0.262720563 -1.8098338872 0 0.3266488313 0.4720760889 -0.6324613881 0 -2.3936760736 -0.727980471 1.6292187028 0 -2.5661260955 -1.3543120205 0.896127504 0 -2.3888546532 0.1670914634 1.2149896257 0 1.3541406028 3.0520471335 -1.4861587157 0 0.6367997096 2.3779750594 -1.5160530352 0 0.9925700467 3.8461531665 -1.8991097356 0 2.9541365139 1.3961585505 -3.0043338425 0 2.4646477189 2.0878528328 -2.50187836 0 3.8741197105 1.689559514 -3.0293879522 0 1.7013488663 0.0230185292 0.597298729 0 1.7195220184 0.9386379108 0.9665701401 0 1.1934207588 -0.5640928127 1.2008926259 0 0.1497502181 -1.7016776059 1.997879419 0 0.2974000654 -1.8850759416 2.93420966 0 -1.5562444214 1.5559926787 -0.1110333664 0 -0.7565655324 -1.3156049337 1.9333214907 0 -1.7483903069 2.2281228515 1.277034228 0 -1.9244663433 -0.1011174718 3.3829461642